Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/pp5_e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1.exe /scratch/batch/423751/Gau-5469.inp -scrdir=/scratch/batch/423751/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1.exe PID= 5470. 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 31-Oct-2008 ****************************************** %chk=pyrOptlanl2dzRdFreq.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=7700MB ----------------------------------------------------------- #p b3lyp/lanl2dz freq=raman cphf=rdfreq pop=regular Density ----------------------------------------------------------- 1/10=4,30=1,38=11001,83=1,84=1/1,3,6; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=110,14=2,60=-2,72=3/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/22=-1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=11000,84=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 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=5,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 1/38=11000,84=1/6(-6); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 99//99; Leave Link 1 at Fri Oct 31 02:17:11 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l101.exe) ----------------------- pyrOptlanl2dzRdFreq.gjf ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 1.43042 0. C 1.1626 0.72868 0. C -1.1626 0.72868 0. C 1.21185 -0.67927 0. H 2.07523 1.31984 0. C -1.21185 -0.67927 0. H -2.07523 1.31984 0. C 0. -1.39647 0. H 2.1698 -1.1916 0. H -2.1698 -1.1916 0. H 0. -2.48354 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Using perturbation frequencies: 0.000000 0.058042 0.072323 0.088645 0.123144 Using perturbation frequencies: 0.140195 0.154452 Leave Link 101 at Fri Oct 31 02:17:12 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 31 02:17:12 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Fri Oct 31 02:17:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 1.430419 0.000001 2 6 0 1.162600 0.728682 0.000000 3 6 0 -1.162600 0.728681 -0.000002 4 6 0 1.211845 -0.679269 0.000000 5 1 0 2.075232 1.319842 -0.000001 6 6 0 -1.211845 -0.679270 0.000001 7 1 0 -2.075233 1.319841 0.000002 8 6 0 0.000000 -1.396472 -0.000001 9 1 0 2.169803 -1.191599 0.000000 10 1 0 -2.169803 -1.191599 0.000002 11 1 0 0.000001 -2.483541 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357967 0.000000 3 C 1.357967 2.325200 0.000000 4 C 2.432972 1.408812 2.760491 0.000000 5 H 2.078176 1.087367 3.291357 2.177586 0.000000 6 C 2.432973 2.760492 1.408812 2.423690 3.847249 7 H 2.078177 3.291357 1.087368 3.847249 4.150465 8 C 2.826891 2.422379 2.422378 1.408172 3.418326 9 H 3.403384 2.168395 3.846087 1.086354 2.513221 10 H 3.403384 3.846087 2.168394 3.420238 4.932308 11 H 3.913960 3.416140 3.416140 2.173468 4.332702 6 7 8 9 10 6 C 0.000000 7 H 2.177587 0.000000 8 C 1.408172 3.418325 0.000000 9 H 3.420237 4.932308 2.179454 0.000000 10 H 1.086354 2.513220 2.179454 4.339606 0.000000 11 H 2.173468 4.332703 1.087069 2.525303 2.525305 11 11 H 0.000000 Stoichiometry C5H5N Framework group C1[X(C5H5N)] Deg. of freedom 27 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000012 1.430419 0.000001 2 6 0 1.162606 0.728672 0.000000 3 6 0 -1.162594 0.728691 -0.000002 4 6 0 1.211839 -0.679279 0.000000 5 1 0 2.075243 1.319825 0.000000 6 6 0 -1.211851 -0.679260 0.000001 7 1 0 -2.075222 1.319859 0.000002 8 6 0 -0.000012 -1.396472 0.000000 9 1 0 2.169793 -1.191617 0.000000 10 1 0 -2.169813 -1.191580 0.000002 11 1 0 -0.000020 -2.483541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8864027 5.7170880 2.9002550 Leave Link 202 at Fri Oct 31 02:17:13 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778234469 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 Fri Oct 31 02:17:13 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:17:13 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:17:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -248.300383750614 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri Oct 31 02:17:14 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973411. IEnd= 124398 IEndB= 124398 NGot=1009254400 MDV=1006986549 LenX=1006986549 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -248.117691768127 DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.117691768127 IErMin= 1 ErrMin= 3.93D-02 ErrMax= 3.93D-02 EMaxC= 1.00D-01 BMatC= 8.86D-02 BMatP= 8.86D-02 IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 GapD= 0.247 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.38D-02 MaxDP=1.22D-01 OVMax= 1.58D-01 Cycle 2 Pass 0 IDiag 1: E= -248.176048616140 Delta-E= -0.058356848012 Rises=F Damp=T DIIS: error= 4.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.176048616140 IErMin= 2 ErrMin= 4.42D-03 ErrMax= 4.42D-03 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 8.86D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 Coeff-Com: 0.160D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.153D-01 0.985D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.59D-03 MaxDP=2.31D-02 DE=-5.84D-02 OVMax= 8.42D-02 Cycle 3 Pass 0 IDiag 1: E= -248.236817574319 Delta-E= -0.060768958179 Rises=F Damp=F DIIS: error= 6.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.236817574319 IErMin= 2 ErrMin= 4.42D-03 ErrMax= 6.96D-03 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.96D-02 Coeff-Com: -0.230D-01 0.484D+00 0.539D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.214D-01 0.450D+00 0.571D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=2.43D-02 DE=-6.08D-02 OVMax= 2.38D-02 Cycle 4 Pass 0 IDiag 1: E= -248.238720263056 Delta-E= -0.001902688737 Rises=F Damp=F DIIS: error= 4.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.238720263056 IErMin= 4 ErrMin= 4.24D-03 ErrMax= 4.24D-03 EMaxC= 1.00D-01 BMatC= 6.90D-04 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02 Coeff-Com: -0.131D-01 0.947D-01 0.354D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.229D+00 0.771D+00 Coeff: -0.126D-01 0.907D-01 0.349D+00 0.573D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.74D-04 MaxDP=9.55D-03 DE=-1.90D-03 OVMax= 1.11D-02 Cycle 5 Pass 0 IDiag 1: E= -248.239328065313 Delta-E= -0.000607802257 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239328065313 IErMin= 5 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 6.90D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.740D-02 0.432D-01 0.207D+00 0.365D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.731D-02 0.427D-01 0.204D+00 0.360D+00 0.400D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.75D-03 DE=-6.08D-04 OVMax= 3.96D-03 Cycle 6 Pass 0 IDiag 1: E= -248.239381146420 Delta-E= -0.000053081107 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239381146420 IErMin= 6 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.338D-03-0.108D-02 0.125D-01 0.211D-01 0.142D+00 0.826D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.337D-03-0.107D-02 0.125D-01 0.211D-01 0.142D+00 0.826D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.08D-04 DE=-5.31D-05 OVMax= 5.19D-04 Cycle 7 Pass 0 IDiag 1: E= -248.239382452691 Delta-E= -0.000001306271 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239382452691 IErMin= 7 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03-0.739D-03 0.516D-02 0.795D-02 0.647D-01 0.405D+00 Coeff-Com: 0.518D+00 Coeff: -0.109D-03-0.739D-03 0.516D-02 0.795D-02 0.647D-01 0.405D+00 Coeff: 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=8.83D-05 DE=-1.31D-06 OVMax= 1.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -248.239420731753 Delta-E= -0.000038279062 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420731753 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 2.57D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=8.83D-05 DE=-3.83D-05 OVMax= 3.56D-04 Cycle 9 Pass 1 IDiag 1: E= -248.239421250226 Delta-E= -0.000000518473 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421250226 IErMin= 2 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.100D+01 Coeff: -0.212D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.63D-06 MaxDP=5.59D-05 DE=-5.18D-07 OVMax= 1.06D-04 Cycle 10 Pass 1 IDiag 1: E= -248.239421239664 Delta-E= 0.000000010562 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239421250226 IErMin= 2 ErrMin= 1.38D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 8.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.624D+00 0.404D+00 Coeff: -0.280D-01 0.624D+00 0.404D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=3.68D-05 DE= 1.06D-08 OVMax= 7.32D-05 Cycle 11 Pass 1 IDiag 1: E= -248.239421259522 Delta-E= -0.000000019857 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421259522 IErMin= 4 ErrMin= 4.70D-06 ErrMax= 4.70D-06 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 8.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.325D+00 0.237D+00 0.454D+00 Coeff: -0.164D-01 0.325D+00 0.237D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=8.24D-06 DE=-1.99D-08 OVMax= 1.44D-05 Cycle 12 Pass 1 IDiag 1: E= -248.239421259983 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421259983 IErMin= 5 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.461D-01 0.478D-01 0.248D+00 0.660D+00 Coeff: -0.280D-02 0.461D-01 0.478D-01 0.248D+00 0.660D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=2.36D-06 DE=-4.62D-10 OVMax= 3.52D-06 Cycle 13 Pass 1 IDiag 1: E= -248.239421260026 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421260026 IErMin= 6 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 4.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03 0.713D-02 0.983D-02 0.780D-01 0.261D+00 0.645D+00 Coeff: -0.612D-03 0.713D-02 0.983D-02 0.780D-01 0.261D+00 0.645D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.81D-08 MaxDP=3.02D-07 DE=-4.30D-11 OVMax= 5.25D-07 Cycle 14 Pass 1 IDiag 1: E= -248.239421260027 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421260027 IErMin= 7 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.167D-02-0.728D-03 0.847D-02 0.586D-01 0.312D+00 Coeff-Com: 0.623D+00 Coeff: 0.483D-04-0.167D-02-0.728D-03 0.847D-02 0.586D-01 0.312D+00 Coeff: 0.623D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.14D-09 MaxDP=1.54D-07 DE=-6.82D-13 OVMax= 1.82D-07 SCF Done: E(RB+HF-LYP) = -248.239421260 A.U. after 14 cycles Convg = 0.9142D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906636659D+02 PE=-9.836241567393D+02 EE= 2.848162483665D+02 Leave Link 502 at Fri Oct 31 02:17:16 2008, MaxMem= 1009254400 cpu: 21.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:17:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132786. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 42 RMS=5.40D-01 Max=1.77D+01 AX will form 42 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 42 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 42 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 42 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 42 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 39 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 39 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 39 RMS=9.86D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 39 RMS=1.49D-04 Max=2.06D-03 LinEq1: Iter= 10 NonCon= 39 RMS=1.46D-04 Max=4.12D-03 LinEq1: Iter= 11 NonCon= 38 RMS=4.63D-05 Max=5.69D-04 LinEq1: Iter= 12 NonCon= 34 RMS=8.84D-06 Max=2.62D-04 LinEq1: Iter= 13 NonCon= 27 RMS=3.69D-06 Max=1.04D-04 LinEq1: Iter= 14 NonCon= 21 RMS=6.21D-07 Max=9.07D-06 LinEq1: Iter= 15 NonCon= 17 RMS=2.60D-07 Max=5.49D-06 LinEq1: Iter= 16 NonCon= 12 RMS=8.62D-08 Max=1.97D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.01D-08 Max=9.76D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.37D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 42. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.474559D-04 0.620945D+02 3 -0.477984D-05 -0.110242D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.490046D-04 0.634979D+02 3 -0.433276D-05 -0.122997D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499559D-04 0.643209D+02 3 -0.403601D-05 -0.131194D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.514411D-04 0.655463D+02 3 -0.353692D-05 -0.144611D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755574D+02 2 -0.568366D-04 0.694234D+02 3 -0.126564D-05 -0.201859D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.616750D-04 0.722362D+02 3 0.177954D-05 -0.273284D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827258D+02 2 -0.681863D-04 0.752570D+02 3 0.100286D-04 -0.455403D-04 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = -122.1231 Anisotropy = 614.5023 XX= -469.7839 YX= 0.0023 ZX= -0.0004 XY= 0.0024 YY= -184.1305 ZY= -0.0007 XZ= 0.0000 YZ= -0.0010 ZZ= 287.5451 Eigenvalues: -469.7839 -184.1305 287.5451 2 C Isotropic = 36.7767 Anisotropy = 176.1416 XX= -55.1393 YX= -55.6692 ZX= 0.0000 XY= -27.9407 YY= 11.2650 ZY= 0.0000 XZ= -0.0001 YZ= 0.0000 ZZ= 154.2045 Eigenvalues: -75.3229 31.4486 154.2045 3 C Isotropic = 36.7766 Anisotropy = 176.1416 XX= -55.1380 YX= 55.6703 ZX= 0.0001 XY= 27.9418 YY= 11.2635 ZY= 0.0000 XZ= 0.0000 YZ= 0.0001 ZZ= 154.2044 Eigenvalues: -75.3230 31.4485 154.2044 4 C Isotropic = 67.2285 Anisotropy = 175.6083 XX= -10.5700 YX= 39.4018 ZX= 0.0000 XY= 57.5780 YY= 27.9548 ZY= 0.0000 XZ= -0.0001 YZ= 0.0001 ZZ= 184.3007 Eigenvalues: -43.4834 60.8682 184.3007 5 H Isotropic = 23.4451 Anisotropy = 5.3204 XX= 22.3362 YX= -0.1654 ZX= 0.0000 XY= -0.8270 YY= 26.9392 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0600 Eigenvalues: 21.0600 22.2833 26.9920 6 C Isotropic = 67.2285 Anisotropy = 175.6083 XX= -10.5716 YX= -39.4010 ZX= 0.0003 XY= -57.5774 YY= 27.9565 ZY= 0.0002 XZ= 0.0007 YZ= 0.0002 ZZ= 184.3007 Eigenvalues: -43.4833 60.8682 184.3007 7 H Isotropic = 23.4451 Anisotropy = 5.3204 XX= 22.3362 YX= 0.1655 ZX= 0.0000 XY= 0.8270 YY= 26.9391 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0600 Eigenvalues: 21.0600 22.2833 26.9920 8 C Isotropic = 58.9682 Anisotropy = 201.9569 XX= 35.6295 YX= -0.0007 ZX= 0.0000 XY= -0.0006 YY= -52.3311 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 193.6061 Eigenvalues: -52.3311 35.6295 193.6061 9 H Isotropic = 24.9912 Anisotropy = 3.5133 XX= 25.8258 YX= 0.9303 ZX= 0.0000 XY= 1.9328 YY= 25.9741 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.1737 Eigenvalues: 23.1737 24.4665 27.3334 10 H Isotropic = 24.9912 Anisotropy = 3.5133 XX= 25.8258 YX= -0.9303 ZX= 0.0000 XY= -1.9328 YY= 25.9742 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.1737 Eigenvalues: 23.1737 24.4665 27.3334 11 H Isotropic = 24.6244 Anisotropy = 3.4367 XX= 26.9155 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 24.6625 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.2952 Eigenvalues: 22.2952 24.6625 26.9155 Calculating GIAO one-electron integral 2nd derivs. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6288. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Calculating GIAO two-electron integral 2nd derivs. Diamagnetic susceptibility tensor (au) XX= -58.9597 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -58.6903 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -103.4498 Isotropic diamagnetic susceptibility = -73.6999 Paramagnetic susceptibility tensor (au) XX= 53.2570 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 51.9394 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 83.3980 Isotropic paramagnetic susceptibility = 62.8648 Magnetic susceptibility tensor (au): XX= -5.7027 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -6.7509 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -20.0518 Isotropic total susceptibility = -10.8351 Magnetic susceptibility tensor (10**(-30) J/T**2): XX= -450.0034 YX= -0.0007 ZX= 0.0001 XY= -0.0007 YY= -532.7139 ZY= -0.0002 XZ= 0.0001 YZ= -0.0002 ZZ= -1582.2973 Isotropic susceptibility = -855.0049 Magnetic susceptibility tensor (cgs-ppm): XX= -27.0998 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= -32.0808 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -95.2882 Isotropic susceptibility = -51.4896 Atom 1 has atomic number 7 mass 14.00307 Atom 2 has atomic number 6 mass 12.00000 Atom 3 has atomic number 6 mass 12.00000 Atom 4 has atomic number 6 mass 12.00000 Atom 5 has atomic number 1 mass 1.00783 Atom 6 has atomic number 6 mass 12.00000 Atom 7 has atomic number 1 mass 1.00783 Atom 8 has atomic number 6 mass 12.00000 Atom 9 has atomic number 1 mass 1.00783 Atom 10 has atomic number 1 mass 1.00783 Atom 11 has atomic number 1 mass 1.00783 GIAO rotational tensor: XX= -0.1048 YX= -0.4944 ZX= -0.1774 XY= -0.4944 YY= -0.0740 ZY= 0.7067 XZ= -0.1774 YZ= 0.7067 ZZ= 0.0515 Isotropic = -0.0424 End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.474559D-04-0.477984D-05 2-0.474559D-04 0.620945D+02-0.110242D-04 3-0.477984D-05-0.110242D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.490046D-04-0.433276D-05 2-0.490046D-04 0.634979D+02-0.122997D-04 3-0.433276D-05-0.122997D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499559D-04-0.403601D-05 2-0.499559D-04 0.643209D+02-0.131194D-04 3-0.403601D-05-0.131194D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.514411D-04-0.353692D-05 2-0.514411D-04 0.655463D+02-0.144611D-04 3-0.353692D-05-0.144611D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755574D+02-0.568366D-04-0.126564D-05 2-0.568366D-04 0.694234D+02-0.201859D-04 3-0.126564D-05-0.201859D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616750D-04 0.177954D-05 2-0.616750D-04 0.722362D+02-0.273284D-04 3 0.177954D-05-0.273284D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02-0.681863D-04 0.100286D-04 2-0.681863D-04 0.752570D+02-0.455403D-04 3 0.100286D-04-0.455403D-04 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:17:42 2008, MaxMem= 1009254400 cpu: 348.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1101.exe) Using compressed storage, NAtomX= 11. Will process 12 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Fri Oct 31 02:17:42 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Oct 31 02:17:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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= 1009254310. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=1. Leave Link 1110 at Fri Oct 31 02:17:44 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254299 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 2968263. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 184 with in-core refinement. FullF1: Do perturbations 1 to 36. Isotropic polarizability for W= 0.000000 50.77 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.474559D-04-0.477984D-05 2-0.474559D-04 0.620945D+02-0.110242D-04 3-0.477984D-05-0.110242D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.490046D-04-0.433276D-05 2-0.490046D-04 0.634979D+02-0.122997D-04 3-0.433276D-05-0.122997D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499559D-04-0.403601D-05 2-0.499559D-04 0.643209D+02-0.131194D-04 3-0.403601D-05-0.131194D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.514411D-04-0.353692D-05 2-0.514411D-04 0.655463D+02-0.144611D-04 3-0.353692D-05-0.144611D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755574D+02-0.568366D-04-0.126564D-05 2-0.568366D-04 0.694234D+02-0.201859D-04 3-0.126564D-05-0.201859D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616750D-04 0.177954D-05 2-0.616750D-04 0.722362D+02-0.273284D-04 3 0.177954D-05-0.273284D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02-0.681863D-04 0.100286D-04 2-0.681863D-04 0.752570D+02-0.455403D-04 3 0.100286D-04-0.455403D-04 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:17:52 2008, MaxMem= 1009254400 cpu: 102.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Molecular Orbital Coefficients 17 18 19 20 21 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.40106 -0.37453 -0.29403 -0.27347 -0.25063 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.08319 2 2S 0.00000 0.00000 0.00000 0.00000 0.19002 3 3S 0.00000 0.00000 0.00000 0.00000 0.24828 4 4PX 0.00000 -0.26093 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.59252 6 4PZ 0.34641 0.00000 -0.40161 0.00000 0.00000 7 5PX 0.00000 -0.00929 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23358 9 5PZ 0.11159 0.00000 -0.16927 0.00000 0.00000 10 2 C 1S 0.00000 -0.00370 0.00000 0.00000 0.02564 11 2S 0.00000 0.00589 0.00000 0.00000 -0.06496 12 3S 0.00000 -0.01850 0.00000 0.00000 -0.09096 13 4PX 0.00000 0.26563 0.00000 0.00000 0.08752 14 4PY 0.00000 0.03541 0.00000 0.00000 -0.17636 15 4PZ 0.29108 0.00000 -0.15155 -0.36976 0.00000 16 5PX 0.00000 0.07524 0.00000 0.00000 -0.01336 17 5PY 0.00000 -0.01039 0.00000 0.00000 0.11994 18 5PZ 0.08199 0.00000 -0.07114 -0.13678 0.00000 19 3 C 1S 0.00000 0.00370 0.00000 0.00000 0.02564 20 2S 0.00000 -0.00589 0.00000 0.00000 -0.06496 21 3S 0.00000 0.01850 0.00000 0.00000 -0.09096 22 4PX 0.00000 0.26563 0.00000 0.00000 -0.08752 23 4PY 0.00000 -0.03541 0.00000 0.00000 -0.17636 24 4PZ 0.29108 0.00000 -0.15155 0.36977 0.00000 25 5PX 0.00000 0.07524 0.00000 0.00000 0.01336 26 5PY 0.00000 0.01039 0.00000 0.00000 0.11994 27 5PZ 0.08199 0.00000 -0.07114 0.13678 0.00000 28 4 C 1S 0.00000 0.00080 0.00000 0.00000 -0.02411 29 2S 0.00000 -0.00407 0.00000 0.00000 0.05033 30 3S 0.00000 -0.01833 0.00000 0.00000 0.20440 31 4PX 0.00000 -0.28726 0.00000 0.00000 -0.00386 32 4PY 0.00000 -0.06029 0.00000 0.00000 0.20426 33 4PZ 0.22951 0.00000 0.25100 -0.36111 0.00000 34 5PX 0.00000 -0.07655 0.00000 0.00000 0.04400 35 5PY 0.00000 -0.00339 0.00000 0.00000 0.09628 36 5PZ 0.05640 0.00000 0.09998 -0.15112 0.00000 37 5 H 1S 0.00000 0.15297 0.00000 0.00000 -0.08561 38 2S 0.00000 0.12222 0.00000 0.00000 -0.14534 39 6 C 1S 0.00000 -0.00080 0.00000 0.00000 -0.02411 40 2S 0.00000 0.00407 0.00000 0.00000 0.05033 41 3S 0.00000 0.01833 0.00000 0.00000 0.20440 42 4PX 0.00000 -0.28726 0.00000 0.00000 0.00386 43 4PY 0.00000 0.06030 0.00000 0.00000 0.20426 44 4PZ 0.22951 0.00000 0.25100 0.36110 0.00000 45 5PX 0.00000 -0.07655 0.00000 0.00000 -0.04400 46 5PY 0.00000 0.00339 0.00000 0.00000 0.09628 47 5PZ 0.05640 0.00000 0.09998 0.15112 0.00000 48 7 H 1S 0.00000 -0.15297 0.00000 0.00000 -0.08561 49 2S 0.00000 -0.12222 0.00000 0.00000 -0.14534 50 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00136 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00931 52 3S 0.00000 0.00000 0.00000 0.00000 0.06584 53 4PX 0.00000 0.33655 0.00000 0.00000 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 -0.05109 55 4PZ 0.21769 0.00000 0.43358 0.00000 0.00000 56 5PX 0.00000 0.03481 0.00000 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.00000 -0.01853 58 5PZ 0.06099 0.00000 0.15695 0.00000 0.00000 59 9 H 1S 0.00000 -0.14299 0.00000 0.00000 -0.04776 60 2S 0.00000 -0.10825 0.00000 0.00000 -0.08792 61 10 H 1S 0.00000 0.14299 0.00000 0.00000 -0.04776 62 2S 0.00000 0.10825 0.00000 0.00000 -0.08792 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.04883 64 2S 0.00000 0.00000 0.00000 0.00000 0.05800 22 23 24 25 26 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.03703 -0.02602 0.11968 0.13655 0.14363 1 1 N 1S 0.00000 0.00000 0.00000 -0.04992 -0.03666 2 2S 0.00000 0.00000 0.00000 0.09452 0.03978 3 3S 0.00000 0.00000 0.00001 0.62000 0.50703 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.13651 0.00274 6 4PZ 0.44189 0.00000 -0.37878 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.29960 -0.04446 9 5PZ 0.37848 0.00000 -0.49385 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.01571 0.05755 11 2S 0.00000 0.00000 0.00000 0.01926 -0.13740 12 3S 0.00000 0.00000 -0.00001 -0.50367 -0.81613 13 4PX 0.00000 0.00000 0.00000 0.08625 -0.10686 14 4PY 0.00000 0.00000 0.00000 -0.04487 -0.13886 15 4PZ -0.25337 0.41094 0.34160 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.19869 -0.15186 17 5PY 0.00000 0.00000 0.00000 0.08885 -0.26844 18 5PZ -0.18355 0.42707 0.61664 0.00000 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.01571 0.05755 20 2S 0.00000 0.00000 0.00000 0.01926 -0.13741 21 3S 0.00000 0.00000 -0.00001 -0.50367 -0.81617 22 4PX 0.00000 0.00000 0.00000 -0.08626 0.10686 23 4PY 0.00000 0.00000 0.00000 -0.04487 -0.13886 24 4PZ -0.25337 -0.41094 0.34160 0.00000 0.00000 25 5PX 0.00000 0.00000 0.00000 -0.19869 0.15184 26 5PY 0.00000 0.00000 0.00000 0.08885 -0.26842 27 5PZ -0.18355 -0.42707 0.61664 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 -0.00315 0.06258 29 2S 0.00000 0.00000 0.00000 0.04413 -0.10677 30 3S 0.00000 0.00000 0.00000 -0.18171 -1.33064 31 4PX 0.00000 0.00000 0.00000 0.20550 -0.16238 32 4PY 0.00000 0.00000 0.00000 -0.03909 0.20964 33 4PZ -0.21207 -0.39333 -0.36812 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.91420 0.60940 35 5PY 0.00000 0.00000 0.00000 0.42751 0.42529 36 5PZ -0.26563 -0.43879 -0.70819 0.00000 0.00000 37 5 H 1S 0.00000 0.00000 0.00000 -0.02493 0.02786 38 2S 0.00000 0.00000 0.00000 -0.23256 0.68986 39 6 C 1S 0.00000 0.00000 0.00000 -0.00315 0.06257 40 2S 0.00000 0.00000 0.00000 0.04413 -0.10676 41 3S 0.00000 0.00000 0.00000 -0.18173 -1.33059 42 4PX 0.00000 0.00000 0.00000 -0.20550 0.16238 43 4PY 0.00000 0.00000 0.00000 -0.03909 0.20964 44 4PZ -0.21207 0.39333 -0.36812 0.00000 0.00000 45 5PX 0.00000 0.00000 0.00000 -0.91419 -0.60937 46 5PY 0.00000 0.00000 0.00000 0.42753 0.42531 47 5PZ -0.26563 0.43879 -0.70819 0.00000 0.00000 48 7 H 1S 0.00000 0.00000 0.00000 -0.02493 0.02786 49 2S 0.00000 0.00000 0.00001 -0.23256 0.68986 50 8 C 1S 0.00000 0.00000 0.00000 -0.11887 -0.04798 51 2S 0.00000 0.00000 0.00000 0.16785 -0.00142 52 3S 0.00000 0.00000 0.00001 2.61751 1.56567 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00000 0.00000 0.00000 -0.35604 0.15603 55 4PZ 0.46866 0.00000 0.34669 0.00000 0.00000 56 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 57 5PY 0.00000 0.00000 0.00000 0.44455 1.10943 58 5PZ 0.53025 0.00000 0.71343 0.00000 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 -0.04307 0.06102 60 2S 0.00000 0.00000 0.00000 -0.69735 0.63850 61 10 H 1S 0.00000 0.00000 0.00000 -0.04307 0.06102 62 2S 0.00000 0.00000 0.00000 -0.69735 0.63850 63 11 H 1S 0.00000 0.00000 0.00000 -0.06198 0.05696 64 2S 0.00000 0.00000 0.00000 -0.86775 0.78634 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.09920 2 2S -0.20812 0.50304 3 3S -0.21644 0.42416 0.37907 4 4PX 0.00000 0.00000 0.00000 0.60519 5 4PY -0.04820 0.11192 0.20748 0.00000 0.87704 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.12026 0.00000 8 5PY -0.04144 0.11169 0.13343 0.00000 0.29977 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.01350 -0.02276 -0.01445 -0.08122 0.05920 11 2S -0.02264 0.03656 0.01505 0.17724 -0.13255 12 3S 0.01542 -0.03064 -0.03910 0.26742 -0.14650 13 4PX 0.06172 -0.13386 -0.08292 -0.33868 0.26093 14 4PY -0.03604 0.07931 0.02119 0.20581 -0.10193 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PX -0.01114 0.00588 0.00249 -0.12402 -0.01873 17 5PY -0.01395 0.02966 0.04593 0.13312 0.19042 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.01350 -0.02276 -0.01445 0.08122 0.05920 20 2S -0.02264 0.03656 0.01505 -0.17725 -0.13255 21 3S 0.01542 -0.03064 -0.03910 -0.26742 -0.14650 22 4PX -0.06172 0.13386 0.08292 -0.33869 -0.26092 23 4PY -0.03604 0.07931 0.02119 -0.20580 -0.10192 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PX 0.01114 -0.00588 -0.00249 -0.12403 0.01874 26 5PY -0.01395 0.02966 0.04593 -0.13311 0.19042 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.00063 0.00201 -0.00769 0.01100 -0.02949 29 2S 0.00121 -0.00297 0.01276 -0.02372 0.06313 30 3S -0.03570 0.07514 0.10297 0.03714 0.28211 31 4PX -0.00916 0.02331 0.04200 0.02854 -0.01451 32 4PY 0.00277 -0.01280 0.03174 -0.04265 0.13529 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PX 0.00440 0.00162 0.01379 0.09757 0.07557 35 5PY -0.01377 0.03242 0.03990 -0.01221 0.12826 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 H 1S 0.01707 -0.04361 -0.05242 -0.05275 -0.03586 38 2S 0.03337 -0.06810 -0.08396 -0.09478 -0.12625 39 6 C 1S -0.00063 0.00201 -0.00769 -0.01100 -0.02949 40 2S 0.00121 -0.00297 0.01276 0.02373 0.06313 41 3S -0.03570 0.07514 0.10297 -0.03714 0.28211 42 4PX 0.00916 -0.02331 -0.04200 0.02854 0.01451 43 4PY 0.00277 -0.01279 0.03174 0.04265 0.13529 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PX -0.00440 -0.00162 -0.01379 0.09757 -0.07557 46 5PY -0.01377 0.03242 0.03990 0.01221 0.12827 47 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 7 H 1S 0.01707 -0.04361 -0.05242 0.05275 -0.03586 49 2S 0.03337 -0.06810 -0.08396 0.09478 -0.12626 50 8 C 1S -0.00222 0.00372 0.01441 0.00000 -0.01341 51 2S 0.00325 -0.00739 -0.02598 0.00000 0.01925 52 3S 0.00992 -0.00491 -0.00438 0.00000 0.15062 53 4PX 0.00000 0.00000 0.00000 -0.04507 0.00000 54 4PY 0.00600 -0.01489 -0.03592 0.00000 0.04482 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.00000 0.00000 -0.00492 0.00000 57 5PY 0.01778 -0.04032 -0.03025 0.00000 -0.01076 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 9 H 1S -0.00365 0.01089 0.01055 0.03382 -0.03707 60 2S -0.00083 -0.00008 -0.01188 -0.00661 -0.09967 61 10 H 1S -0.00365 0.01089 0.01055 -0.03382 -0.03707 62 2S -0.00083 -0.00008 -0.01188 0.00660 -0.09967 63 11 H 1S -0.00210 0.00515 0.01331 0.00000 0.00206 64 2S 0.00635 -0.01579 0.00498 0.00000 0.00861 6 7 8 9 10 6 4PZ 0.56258 7 5PX 0.00000 0.03926 8 5PY 0.00000 0.00000 0.11780 9 5PZ 0.21327 0.00000 0.00000 0.08220 10 2 C 1S 0.00000 0.00937 0.02227 0.00000 2.07767 11 2S 0.00000 -0.02063 -0.05093 0.00000 -0.15301 12 3S 0.00000 -0.05295 -0.06036 0.00000 -0.17617 13 4PX 0.00000 0.06084 0.04467 0.00000 -0.00813 14 4PY 0.00000 -0.07469 -0.04451 0.00000 0.00269 15 4PZ 0.32340 0.00000 0.00000 0.11627 0.00000 16 5PX 0.00000 0.03388 -0.00924 0.00000 -0.03313 17 5PY 0.00000 -0.03941 0.06226 0.00000 0.00293 18 5PZ 0.11394 0.00000 0.00000 0.04238 0.00000 19 3 C 1S 0.00000 -0.00937 0.02227 0.00000 -0.00380 20 2S 0.00000 0.02063 -0.05093 0.00000 0.00819 21 3S 0.00000 0.05295 -0.06036 0.00000 0.02746 22 4PX 0.00000 0.06084 -0.04467 0.00000 0.02239 23 4PY 0.00000 0.07468 -0.04451 0.00000 0.00502 24 4PZ 0.32340 0.00000 0.00000 0.11627 0.00000 25 5PX 0.00000 0.03388 0.00924 0.00000 0.01106 26 5PY 0.00000 0.03941 0.06226 0.00000 0.01134 27 5PZ 0.11394 0.00000 0.00000 0.04238 0.00000 28 4 C 1S 0.00000 -0.00657 -0.00571 0.00000 0.01890 29 2S 0.00000 0.01226 0.01807 0.00000 -0.03740 30 3S 0.00000 -0.00287 0.10182 0.00000 -0.00967 31 4PX 0.00000 0.04587 -0.00013 0.00000 0.00572 32 4PY 0.00000 0.05056 0.05486 0.00000 -0.09556 33 4PZ -0.04260 0.00000 0.00000 -0.03375 0.00000 34 5PX 0.00000 -0.02246 0.02458 0.00000 0.02006 35 5PY 0.00000 -0.00008 0.04730 0.00000 0.03735 36 5PZ -0.04123 0.00000 0.00000 -0.02126 0.00000 37 5 H 1S 0.00000 0.00057 -0.03746 0.00000 -0.06753 38 2S 0.00000 0.00654 -0.06300 0.00000 -0.00610 39 6 C 1S 0.00000 0.00657 -0.00571 0.00000 -0.00434 40 2S 0.00000 -0.01226 0.01807 0.00000 0.00756 41 3S 0.00000 0.00287 0.10182 0.00000 0.04012 42 4PX 0.00000 0.04587 0.00013 0.00000 0.00911 43 4PY 0.00000 -0.05056 0.05486 0.00000 0.00668 44 4PZ -0.04260 0.00000 0.00000 -0.03375 0.00000 45 5PX 0.00000 -0.02246 -0.02458 0.00000 -0.00470 46 5PY 0.00000 0.00008 0.04730 0.00000 -0.01265 47 5PZ -0.04123 0.00000 0.00000 -0.02126 0.00000 48 7 H 1S 0.00000 -0.00057 -0.03746 0.00000 -0.01101 49 2S 0.00000 -0.00654 -0.06300 0.00000 -0.01388 50 8 C 1S 0.00000 0.00000 -0.00113 0.00000 -0.00377 51 2S 0.00000 0.00000 0.00248 0.00000 0.00600 52 3S 0.00000 0.00000 0.04320 0.00000 0.02399 53 4PX 0.00000 -0.06351 0.00000 0.00000 0.00926 54 4PY 0.00000 0.00000 -0.00358 0.00000 0.01501 55 4PZ -0.19744 0.00000 0.00000 -0.09820 0.00000 56 5PX 0.00000 -0.01496 0.00000 0.00000 0.03521 57 5PY 0.00000 0.00000 -0.01152 0.00000 -0.00657 58 5PZ -0.08382 0.00000 0.00000 -0.03952 0.00000 59 9 H 1S 0.00000 0.01189 -0.01350 0.00000 0.01269 60 2S 0.00000 0.01970 -0.03471 0.00000 0.01596 61 10 H 1S 0.00000 -0.01189 -0.01350 0.00000 -0.00137 62 2S 0.00000 -0.01970 -0.03471 0.00000 -0.01018 63 11 H 1S 0.00000 0.00000 0.01068 0.00000 -0.00773 64 2S 0.00000 0.00000 0.01001 0.00000 -0.01293 11 12 13 14 15 11 2S 0.39019 12 3S 0.30651 0.30411 13 4PX 0.01530 -0.08332 0.58117 14 4PY 0.00338 0.04272 0.03216 0.57340 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.48885 16 5PX 0.06424 0.00727 0.13759 -0.03205 0.00000 17 5PY 0.00707 0.02478 0.01014 0.08589 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.17045 19 3 C 1S 0.00819 0.02746 -0.02239 0.00502 0.00000 20 2S -0.02272 -0.05059 0.05309 -0.00981 0.00000 21 3S -0.05059 -0.08972 0.14201 -0.04644 0.00000 22 4PX -0.05309 -0.14201 0.09724 -0.03324 0.00000 23 4PY -0.00981 -0.04644 0.03324 -0.00064 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05806 25 5PX -0.01339 -0.05321 0.09759 -0.05665 0.00000 26 5PY -0.03515 -0.07699 0.12755 -0.09689 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03186 28 4 C 1S -0.03703 -0.00724 -0.00057 0.09576 0.00000 29 2S 0.06724 0.03038 -0.00102 -0.19536 0.00000 30 3S 0.02397 0.00739 -0.01137 -0.17066 0.00000 31 4PX -0.01289 -0.03015 0.02289 0.00664 0.00000 32 4PY 0.19713 0.11751 0.01502 -0.42661 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.32458 34 5PX -0.03757 -0.00643 -0.05290 0.03356 0.00000 35 5PY -0.04750 -0.05854 0.05312 0.03477 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.11428 37 5 H 1S 0.14525 0.08473 0.25543 0.16964 0.00000 38 2S 0.02532 0.00324 0.15526 0.14009 0.00000 39 6 C 1S 0.00728 0.03039 -0.01084 -0.00593 0.00000 40 2S -0.01697 -0.04503 0.02392 0.01377 0.00000 41 3S -0.07853 -0.11945 0.12219 0.01612 0.00000 42 4PX -0.01851 -0.09759 0.00999 0.04243 0.00000 43 4PY -0.02078 0.00648 0.04495 -0.03184 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.20952 45 5PX 0.00754 0.03430 -0.09132 0.06529 0.00000 46 5PY 0.01456 0.00813 0.00207 -0.06145 0.00000 47 5PZ 0.00000 0.00000 0.00000 0.00000 -0.10923 48 7 H 1S 0.02543 0.04589 -0.04955 0.02542 0.00000 49 2S 0.04384 0.06731 -0.08855 0.05207 0.00000 50 8 C 1S 0.00592 0.02188 -0.00587 -0.01896 0.00000 51 2S -0.01309 -0.03741 0.01048 0.04670 0.00000 52 3S -0.03724 -0.05262 0.06412 0.04694 0.00000 53 4PX -0.02592 0.04176 0.02552 0.04216 0.00000 54 4PY -0.03387 -0.08245 0.00227 0.06210 0.00000 55 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00469 56 5PX -0.05258 -0.04334 0.04302 0.10732 0.00000 57 5PY 0.00802 0.00755 0.00967 -0.02536 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01207 59 9 H 1S -0.03069 -0.03106 -0.02434 0.03736 0.00000 60 2S -0.02848 -0.03880 -0.00003 0.07212 0.00000 61 10 H 1S 0.00390 0.01893 -0.00107 -0.00405 0.00000 62 2S 0.01919 0.05081 -0.05460 0.01451 0.00000 63 11 H 1S 0.01743 0.03009 0.00135 -0.04163 0.00000 64 2S 0.02508 0.03879 0.00305 -0.08452 0.00000 16 17 18 19 20 16 5PX 0.07055 17 5PY -0.03547 0.08830 18 5PZ 0.00000 0.00000 0.06099 19 3 C 1S -0.01106 0.01134 0.00000 2.07767 20 2S 0.01339 -0.03515 0.00000 -0.15301 0.39019 21 3S 0.05321 -0.07699 0.00000 -0.17617 0.30651 22 4PX 0.09759 -0.12755 0.00000 0.00813 -0.01530 23 4PY 0.05664 -0.09689 0.00000 0.00269 0.00338 24 4PZ 0.00000 0.00000 -0.03186 0.00000 0.00000 25 5PX 0.04946 -0.03322 0.00000 0.03313 -0.06424 26 5PY 0.03322 0.00331 0.00000 0.00293 0.00707 27 5PZ 0.00000 0.00000 -0.01385 0.00000 0.00000 28 4 C 1S 0.00375 -0.00530 0.00000 -0.00434 0.00728 29 2S -0.02104 -0.00088 0.00000 0.00756 -0.01697 30 3S -0.03710 0.05820 0.00000 0.04012 -0.07853 31 4PX 0.01957 -0.03928 0.00000 -0.00911 0.01851 32 4PY 0.08217 -0.03650 0.00000 0.00668 -0.02078 33 4PZ 0.00000 0.00000 0.10071 0.00000 0.00000 34 5PX -0.04982 0.04188 0.00000 0.00470 -0.00754 35 5PY 0.00033 0.03501 0.00000 -0.01265 0.01456 36 5PZ 0.00000 0.00000 0.03636 0.00000 0.00000 37 5 H 1S 0.07715 0.01105 0.00000 -0.01101 0.02543 38 2S 0.04230 -0.02312 0.00000 -0.01388 0.04384 39 6 C 1S 0.00016 -0.02320 0.00000 0.01890 -0.03703 40 2S 0.00403 0.03968 0.00000 -0.03740 0.06724 41 3S 0.01074 0.07166 0.00000 -0.00967 0.02397 42 4PX 0.00496 0.00003 0.00000 -0.00572 0.01289 43 4PY -0.05029 0.08100 0.00000 -0.09556 0.19713 44 4PZ 0.00000 0.00000 -0.09686 0.00000 0.00000 45 5PX -0.03822 0.01142 0.00000 -0.02006 0.03757 46 5PY -0.00619 0.02430 0.00000 0.03735 -0.04750 47 5PZ 0.00000 0.00000 -0.04632 0.00000 0.00000 48 7 H 1S -0.02589 0.00471 0.00000 -0.06753 0.14525 49 2S -0.01995 -0.01305 0.00000 -0.00610 0.02532 50 8 C 1S 0.00681 -0.01088 0.00000 -0.00377 0.00592 51 2S -0.00946 0.01532 0.00000 0.00600 -0.01309 52 3S -0.00927 0.04259 0.00000 0.02399 -0.03724 53 4PX -0.05424 0.03955 0.00000 -0.00926 0.02592 54 4PY -0.02433 0.04139 0.00000 0.01501 -0.03387 55 4PZ 0.00000 0.00000 -0.02599 0.00000 0.00000 56 5PX -0.00945 0.02208 0.00000 -0.03521 0.05258 57 5PY -0.00072 -0.00082 0.00000 -0.00657 0.00802 58 5PZ 0.00000 0.00000 -0.01233 0.00000 0.00000 59 9 H 1S -0.02544 -0.01082 0.00000 -0.00137 0.00390 60 2S 0.00444 -0.03057 0.00000 -0.01018 0.01919 61 10 H 1S 0.01431 -0.01069 0.00000 0.01269 -0.03069 62 2S -0.00638 -0.01626 0.00000 0.01596 -0.02848 63 11 H 1S 0.00913 -0.01230 0.00000 -0.00773 0.01743 64 2S 0.00924 -0.01187 0.00000 -0.01293 0.02508 21 22 23 24 25 21 3S 0.30411 22 4PX 0.08332 0.58116 23 4PY 0.04272 -0.03216 0.57341 24 4PZ 0.00000 0.00000 0.00000 0.48885 25 5PX -0.00727 0.13759 0.03205 0.00000 0.07055 26 5PY 0.02478 -0.01014 0.08589 0.00000 0.03547 27 5PZ 0.00000 0.00000 0.00000 0.17045 0.00000 28 4 C 1S 0.03039 0.01084 -0.00593 0.00000 -0.00016 29 2S -0.04503 -0.02392 0.01377 0.00000 -0.00403 30 3S -0.11945 -0.12219 0.01612 0.00000 -0.01074 31 4PX 0.09759 0.00999 -0.04243 0.00000 0.00496 32 4PY 0.00648 -0.04495 -0.03183 0.00000 0.05029 33 4PZ 0.00000 0.00000 0.00000 -0.20952 0.00000 34 5PX -0.03430 -0.09132 -0.06529 0.00000 -0.03822 35 5PY 0.00813 -0.00207 -0.06145 0.00000 0.00619 36 5PZ 0.00000 0.00000 0.00000 -0.10923 0.00000 37 5 H 1S 0.04589 0.04955 0.02542 0.00000 0.02589 38 2S 0.06731 0.08855 0.05207 0.00000 0.01995 39 6 C 1S -0.00724 0.00057 0.09576 0.00000 -0.00375 40 2S 0.03038 0.00102 -0.19536 0.00000 0.02104 41 3S 0.00739 0.01137 -0.17066 0.00000 0.03711 42 4PX 0.03015 0.02289 -0.00665 0.00000 0.01957 43 4PY 0.11751 -0.01503 -0.42661 0.00000 -0.08217 44 4PZ 0.00000 0.00000 0.00000 0.32458 0.00000 45 5PX 0.00643 -0.05290 -0.03356 0.00000 -0.04982 46 5PY -0.05854 -0.05312 0.03477 0.00000 -0.00032 47 5PZ 0.00000 0.00000 0.00000 0.11428 0.00000 48 7 H 1S 0.08473 -0.25543 0.16964 0.00000 -0.07715 49 2S 0.00324 -0.15526 0.14010 0.00000 -0.04230 50 8 C 1S 0.02188 0.00587 -0.01896 0.00000 -0.00681 51 2S -0.03741 -0.01048 0.04670 0.00000 0.00946 52 3S -0.05262 -0.06412 0.04694 0.00000 0.00927 53 4PX -0.04176 0.02552 -0.04216 0.00000 -0.05424 54 4PY -0.08245 -0.00227 0.06210 0.00000 0.02434 55 4PZ 0.00000 0.00000 0.00000 -0.00469 0.00000 56 5PX 0.04334 0.04302 -0.10732 0.00000 -0.00946 57 5PY 0.00755 -0.00967 -0.02536 0.00000 0.00072 58 5PZ 0.00000 0.00000 0.00000 -0.01207 0.00000 59 9 H 1S 0.01893 0.00107 -0.00405 0.00000 -0.01431 60 2S 0.05081 0.05460 0.01451 0.00000 0.00638 61 10 H 1S -0.03106 0.02434 0.03736 0.00000 0.02544 62 2S -0.03880 0.00003 0.07212 0.00000 -0.00445 63 11 H 1S 0.03009 -0.00135 -0.04163 0.00000 -0.00913 64 2S 0.03879 -0.00305 -0.08452 0.00000 -0.00924 26 27 28 29 30 26 5PY 0.08830 27 5PZ 0.00000 0.06099 28 4 C 1S -0.02320 0.00000 2.07849 29 2S 0.03968 0.00000 -0.14943 0.37527 30 3S 0.07166 0.00000 -0.17771 0.28639 0.30597 31 4PX -0.00003 0.00000 -0.00258 0.01208 -0.03161 32 4PY 0.08100 0.00000 -0.00102 -0.00316 0.04510 33 4PZ 0.00000 -0.09686 0.00000 0.00000 0.00000 34 5PX -0.01142 0.00000 -0.01958 0.05996 0.06634 35 5PY 0.02430 0.00000 0.02826 -0.05597 -0.01649 36 5PZ 0.00000 -0.04632 0.00000 0.00000 0.00000 37 5 H 1S 0.00471 0.00000 0.01367 -0.03295 -0.06601 38 2S -0.01305 0.00000 0.01835 -0.03188 -0.08464 39 6 C 1S -0.00530 0.00000 -0.00338 0.00636 0.00735 40 2S -0.00088 0.00000 0.00636 -0.01476 -0.01352 41 3S 0.05820 0.00000 0.00735 -0.01352 0.04240 42 4PX 0.03927 0.00000 0.01854 -0.04421 -0.06780 43 4PY -0.03650 0.00000 -0.00453 0.00961 0.00598 44 4PZ 0.00000 0.10071 0.00000 0.00000 0.00000 45 5PX -0.04188 0.00000 0.00710 -0.01152 -0.02470 46 5PY 0.03501 0.00000 -0.03367 0.04876 0.08365 47 5PZ 0.00000 0.03636 0.00000 0.00000 0.00000 48 7 H 1S 0.01105 0.00000 -0.00006 0.00038 0.00348 49 2S -0.02312 0.00000 0.00866 -0.01702 -0.02996 50 8 C 1S -0.01088 0.00000 0.01882 -0.03706 -0.01859 51 2S 0.01532 0.00000 -0.03710 0.06685 0.04640 52 3S 0.04259 0.00000 -0.01262 0.04076 0.06439 53 4PX -0.03955 0.00000 -0.08201 0.16889 0.14081 54 4PY 0.04140 0.00000 -0.04925 0.10161 0.08945 55 4PZ 0.00000 -0.02599 0.00000 0.00000 0.00000 56 5PX -0.02208 0.00000 0.03894 -0.05365 -0.05854 57 5PY -0.00082 0.00000 -0.00575 0.02745 0.01309 58 5PZ 0.00000 -0.01233 0.00000 0.00000 0.00000 59 9 H 1S -0.01069 0.00000 -0.06573 0.14005 0.07453 60 2S -0.01626 0.00000 0.00094 0.00442 -0.04390 61 10 H 1S -0.01082 0.00000 -0.00739 0.01756 0.02134 62 2S -0.03057 0.00000 -0.01261 0.02601 0.01729 63 11 H 1S -0.01230 0.00000 0.01132 -0.02800 -0.02524 64 2S -0.01187 0.00000 0.01115 -0.01808 -0.01730 31 32 33 34 35 31 4PX 0.57904 32 4PY -0.01070 0.57126 33 4PZ 0.00000 0.00000 0.49215 34 5PX 0.06273 -0.07813 0.00000 0.05927 35 5PY -0.01333 -0.00076 0.00000 0.00268 0.05083 36 5PZ 0.00000 0.00000 0.18522 0.00000 0.00000 37 5 H 1S -0.02561 -0.05210 0.00000 -0.03935 0.00544 38 2S -0.02991 -0.12445 0.00000 -0.02934 -0.00697 39 6 C 1S -0.01854 -0.00453 0.00000 -0.00710 -0.03367 40 2S 0.04421 0.00961 0.00000 0.01153 0.04876 41 3S 0.06780 0.00598 0.00000 0.02471 0.08365 42 4PX 0.06857 0.01548 0.00000 0.00049 0.08013 43 4PY -0.01548 0.02600 0.00000 0.06189 0.05914 44 4PZ 0.00000 0.00000 -0.02944 0.00000 0.00000 45 5PX 0.00048 -0.06189 0.00000 0.02419 -0.00240 46 5PY -0.08013 0.05915 0.00000 0.00240 0.00713 47 5PZ 0.00000 0.00000 -0.03306 0.00000 0.00000 48 7 H 1S -0.00465 -0.00789 0.00000 0.01675 -0.01831 49 2S -0.00635 -0.02610 0.00000 0.00240 -0.03267 50 8 C 1S 0.08239 0.04813 0.00000 -0.00285 -0.02226 51 2S -0.17109 -0.10230 0.00000 -0.01304 0.03873 52 3S -0.13250 -0.07280 0.00000 0.00144 0.04738 53 4PX -0.31027 -0.20341 0.00000 0.03146 -0.04732 54 4PY -0.18791 -0.09766 0.00000 0.02189 0.01359 55 4PZ 0.00000 0.00000 0.31758 0.00000 0.00000 56 5PX 0.02267 -0.10286 0.00000 0.01471 0.03030 57 5PY 0.03092 0.01633 0.00000 0.01122 -0.01438 58 5PZ 0.00000 0.00000 0.10679 0.00000 0.00000 59 9 H 1S 0.26781 -0.14597 0.00000 0.07124 -0.02747 60 2S 0.20932 -0.10060 0.00000 0.02192 -0.00761 61 10 H 1S -0.03504 -0.02157 0.00000 -0.01609 -0.03489 62 2S -0.08051 -0.04819 0.00000 -0.01077 -0.04822 63 11 H 1S 0.02143 0.04550 0.00000 -0.01749 0.01283 64 2S 0.06553 0.09406 0.00000 -0.00663 -0.00024 36 37 38 39 40 36 5PZ 0.07203 37 5 H 1S 0.00000 0.21275 38 2S 0.00000 0.13073 0.11667 39 6 C 1S 0.00000 -0.00006 0.00866 2.07849 40 2S 0.00000 0.00038 -0.01702 -0.14943 0.37527 41 3S 0.00000 0.00348 -0.02996 -0.17771 0.28639 42 4PX 0.00000 0.00465 0.00635 0.00258 -0.01208 43 4PY 0.00000 -0.00789 -0.02610 -0.00102 -0.00316 44 4PZ -0.03306 0.00000 0.00000 0.00000 0.00000 45 5PX 0.00000 -0.01675 -0.00240 0.01958 -0.05996 46 5PY 0.00000 -0.01831 -0.03267 0.02825 -0.05597 47 5PZ -0.01932 0.00000 0.00000 0.00000 0.00000 48 7 H 1S 0.00000 -0.00659 -0.00165 0.01367 -0.03295 49 2S 0.00000 -0.00165 0.00981 0.01835 -0.03188 50 8 C 1S 0.00000 -0.00776 -0.00830 0.01882 -0.03706 51 2S 0.00000 0.01816 0.02146 -0.03710 0.06685 52 3S 0.00000 0.02052 0.00882 -0.01262 0.04076 53 4PX 0.00000 0.03381 0.05509 0.08201 -0.16888 54 4PY 0.00000 0.02015 0.03634 -0.04925 0.10161 55 4PZ 0.11125 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.02876 0.03224 -0.03894 0.05365 57 5PY 0.00000 0.00163 0.00229 -0.00575 0.02745 58 5PZ 0.03826 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 -0.02272 -0.00028 -0.00739 0.01756 60 2S 0.00000 0.00719 0.02515 -0.01261 0.02601 61 10 H 1S 0.00000 0.00619 0.00758 -0.06573 0.14005 62 2S 0.00000 -0.00036 0.01351 0.00094 0.00442 63 11 H 1S 0.00000 -0.01065 -0.02073 0.01132 -0.02800 64 2S 0.00000 -0.01962 -0.03090 0.01115 -0.01808 41 42 43 44 45 41 3S 0.30597 42 4PX 0.03161 0.57904 43 4PY 0.04510 0.01070 0.57126 44 4PZ 0.00000 0.00000 0.00000 0.49215 45 5PX -0.06634 0.06273 0.07813 0.00000 0.05927 46 5PY -0.01649 0.01333 -0.00076 0.00000 -0.00268 47 5PZ 0.00000 0.00000 0.00000 0.18522 0.00000 48 7 H 1S -0.06601 0.02561 -0.05210 0.00000 0.03935 49 2S -0.08464 0.02991 -0.12445 0.00000 0.02934 50 8 C 1S -0.01859 -0.08239 0.04813 0.00000 0.00285 51 2S 0.04640 0.17108 -0.10230 0.00000 0.01304 52 3S 0.06439 0.13250 -0.07280 0.00000 -0.00144 53 4PX -0.14081 -0.31026 0.20341 0.00000 0.03147 54 4PY 0.08945 0.18791 -0.09767 0.00000 -0.02189 55 4PZ 0.00000 0.00000 0.00000 0.31758 0.00000 56 5PX 0.05854 0.02267 0.10286 0.00000 0.01471 57 5PY 0.01308 -0.03092 0.01633 0.00000 -0.01122 58 5PZ 0.00000 0.00000 0.00000 0.10679 0.00000 59 9 H 1S 0.02134 0.03504 -0.02157 0.00000 0.01609 60 2S 0.01729 0.08051 -0.04819 0.00000 0.01077 61 10 H 1S 0.07453 -0.26781 -0.14596 0.00000 -0.07124 62 2S -0.04390 -0.20932 -0.10059 0.00000 -0.02192 63 11 H 1S -0.02524 -0.02143 0.04550 0.00000 0.01749 64 2S -0.01730 -0.06553 0.09406 0.00000 0.00663 46 47 48 49 50 46 5PY 0.05083 47 5PZ 0.00000 0.07203 48 7 H 1S 0.00544 0.00000 0.21275 49 2S -0.00697 0.00000 0.13073 0.11667 50 8 C 1S -0.02226 0.00000 -0.00776 -0.00830 2.07834 51 2S 0.03873 0.00000 0.01816 0.02146 -0.15078 52 3S 0.04738 0.00000 0.02052 0.00882 -0.16513 53 4PX 0.04732 0.00000 -0.03381 -0.05509 0.00000 54 4PY 0.01359 0.00000 0.02015 0.03634 0.00218 55 4PZ 0.00000 0.11125 0.00000 0.00000 0.00000 56 5PX -0.03030 0.00000 -0.02876 -0.03224 0.00000 57 5PY -0.01438 0.00000 0.00163 0.00229 0.03617 58 5PZ 0.00000 0.03826 0.00000 0.00000 0.00000 59 9 H 1S -0.03489 0.00000 0.00619 0.00758 0.01143 60 2S -0.04822 0.00000 -0.00036 0.01351 0.01179 61 10 H 1S -0.02746 0.00000 -0.02272 -0.00028 0.01143 62 2S -0.00761 0.00000 0.00719 0.02515 0.01179 63 11 H 1S 0.01283 0.00000 -0.01065 -0.02073 -0.06567 64 2S -0.00024 0.00000 -0.01962 -0.03090 0.00258 51 52 53 54 55 51 2S 0.37983 52 3S 0.26679 0.21647 53 4PX 0.00000 0.00000 0.56496 54 4PY -0.01111 0.02036 0.00000 0.58954 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.47075 56 5PX 0.00000 0.00000 0.01590 0.00000 0.00000 57 5PY -0.08866 -0.06261 0.00000 0.08344 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.16265 59 9 H 1S -0.02764 -0.02965 -0.04887 0.00289 0.00000 60 2S -0.01880 -0.02791 -0.12008 -0.01296 0.00000 61 10 H 1S -0.02764 -0.02965 0.04887 0.00289 0.00000 62 2S -0.01880 -0.02791 0.12008 -0.01296 0.00000 63 11 H 1S 0.13943 0.08435 0.00000 -0.30682 0.00000 64 2S 0.00037 -0.01245 0.00000 -0.23196 0.00000 56 57 58 59 60 56 5PX 0.05969 57 5PY 0.00000 0.04092 58 5PZ 0.00000 0.00000 0.05671 59 9 H 1S 0.01357 0.02312 0.00000 0.21018 60 2S 0.02338 0.00847 0.00000 0.12499 0.10829 61 10 H 1S -0.01357 0.02312 0.00000 -0.00967 -0.01827 62 2S -0.02338 0.00847 0.00000 -0.01827 -0.02929 63 11 H 1S 0.00000 -0.07450 0.00000 -0.02521 -0.01117 64 2S 0.00000 -0.02653 0.00000 -0.01072 -0.00849 61 62 63 64 61 10 H 1S 0.21018 62 2S 0.12499 0.10829 63 11 H 1S -0.02521 -0.01117 0.21102 64 2S -0.01072 -0.00849 0.12585 0.10559 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.09920 2 2S -0.05466 0.50304 3 3S -0.03922 0.33622 0.37907 4 4PX 0.00000 0.00000 0.00000 0.60519 5 4PY 0.00000 0.00000 0.00000 0.00000 0.87704 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.06343 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.15810 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 -0.00023 -0.00086 -0.00271 -0.00119 11 2S -0.00038 0.00577 0.00509 0.03921 0.01770 12 3S 0.00083 -0.00925 -0.02129 0.05102 0.01687 13 4PX -0.00283 0.03502 0.02534 0.06695 0.05244 14 4PY -0.00100 0.01252 0.00391 0.04137 -0.00143 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PX 0.00090 -0.00233 -0.00137 -0.00178 -0.00220 17 5PY -0.00068 0.00709 0.01529 0.01560 0.02624 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 -0.00023 -0.00086 -0.00271 -0.00119 20 2S -0.00038 0.00577 0.00509 0.03921 0.01770 21 3S 0.00083 -0.00925 -0.02129 0.05102 0.01687 22 4PX -0.00283 0.03502 0.02534 0.06696 0.05244 23 4PY -0.00100 0.01252 0.00391 0.04136 -0.00143 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PX 0.00090 -0.00233 -0.00137 -0.00178 -0.00220 26 5PY -0.00068 0.00709 0.01529 0.01560 0.02624 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 29 2S 0.00000 -0.00001 0.00050 -0.00012 -0.00054 30 3S -0.00022 0.00367 0.01531 0.00125 -0.01649 31 4PX 0.00000 -0.00017 -0.00173 -0.00017 -0.00027 32 4PY 0.00000 -0.00017 0.00227 -0.00078 -0.00371 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PX -0.00007 -0.00016 -0.00268 -0.00004 0.00681 35 5PY -0.00040 0.00560 0.01349 -0.00110 -0.01354 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 H 1S 0.00000 -0.00021 -0.00308 -0.00099 0.00004 38 2S 0.00038 -0.00571 -0.01872 -0.01037 0.00074 39 6 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 40 2S 0.00000 -0.00001 0.00050 -0.00012 -0.00054 41 3S -0.00022 0.00367 0.01531 0.00125 -0.01649 42 4PX 0.00000 -0.00017 -0.00173 -0.00017 -0.00027 43 4PY 0.00000 -0.00017 0.00227 -0.00078 -0.00371 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PX -0.00007 -0.00016 -0.00268 -0.00004 0.00681 46 5PY -0.00040 0.00560 0.01349 -0.00110 -0.01354 47 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 7 H 1S 0.00000 -0.00021 -0.00308 -0.00099 0.00004 49 2S 0.00038 -0.00571 -0.01872 -0.01037 0.00074 50 8 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00034 0.00000 -0.00003 52 3S 0.00002 -0.00009 -0.00034 0.00000 -0.00480 53 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 54 4PY 0.00000 -0.00004 -0.00124 0.00000 -0.00046 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 57 5PY 0.00030 -0.00451 -0.00790 0.00000 0.00122 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 60 2S 0.00000 0.00000 -0.00021 -0.00002 0.00041 61 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00021 -0.00002 0.00041 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00001 0.00002 0.00000 -0.00001 6 7 8 9 10 6 4PZ 0.56258 7 5PX 0.00000 0.03926 8 5PY 0.00000 0.00000 0.11780 9 5PZ 0.11248 0.00000 0.00000 0.08220 10 2 C 1S 0.00000 0.00107 -0.00154 0.00000 2.07767 11 2S 0.00000 -0.01001 0.01491 0.00000 -0.03837 12 3S 0.00000 -0.02692 0.01853 0.00000 -0.03174 13 4PX 0.00000 -0.00286 0.00963 0.00000 0.00000 14 4PY 0.00000 -0.01611 -0.00802 0.00000 0.00000 15 4PZ 0.04376 0.00000 0.00000 0.03608 0.00000 16 5PX 0.00000 0.00721 -0.00224 0.00000 0.00000 17 5PY 0.00000 -0.00955 0.02913 0.00000 0.00000 18 5PZ 0.02376 0.00000 0.00000 0.02602 0.00000 19 3 C 1S 0.00000 0.00107 -0.00154 0.00000 0.00000 20 2S 0.00000 -0.01001 0.01491 0.00000 0.00000 21 3S 0.00000 -0.02692 0.01853 0.00000 0.00029 22 4PX 0.00000 -0.00286 0.00963 0.00000 0.00004 23 4PY 0.00000 -0.01611 -0.00802 0.00000 0.00000 24 4PZ 0.04376 0.00000 0.00000 0.03608 0.00000 25 5PX 0.00000 0.00721 -0.00224 0.00000 0.00055 26 5PY 0.00000 -0.00955 0.02913 0.00000 0.00000 27 5PZ 0.02376 0.00000 0.00000 0.02602 0.00000 28 4 C 1S 0.00000 -0.00008 0.00012 0.00000 0.00000 29 2S 0.00000 0.00104 -0.00266 0.00000 -0.00067 30 3S 0.00000 -0.00048 -0.02952 0.00000 -0.00061 31 4PX 0.00000 -0.00059 -0.00002 0.00000 -0.00001 32 4PY 0.00000 0.00601 -0.00831 0.00000 -0.00567 33 4PZ -0.00019 0.00000 0.00000 -0.00188 0.00000 34 5PX 0.00000 -0.00149 0.00697 0.00000 -0.00008 35 5PY 0.00000 -0.00002 -0.01249 0.00000 0.00436 36 5PZ -0.00212 0.00000 0.00000 -0.00487 0.00000 37 5 H 1S 0.00000 0.00012 0.00043 0.00000 -0.00234 38 2S 0.00000 0.00288 0.00148 0.00000 -0.00059 39 6 C 1S 0.00000 -0.00008 0.00012 0.00000 0.00000 40 2S 0.00000 0.00104 -0.00266 0.00000 0.00000 41 3S 0.00000 -0.00048 -0.02952 0.00000 0.00013 42 4PX 0.00000 -0.00059 -0.00002 0.00000 0.00000 43 4PY 0.00000 0.00601 -0.00831 0.00000 0.00000 44 4PZ -0.00019 0.00000 0.00000 -0.00187 0.00000 45 5PX 0.00000 -0.00149 0.00697 0.00000 -0.00010 46 5PY 0.00000 -0.00002 -0.01249 0.00000 -0.00016 47 5PZ -0.00212 0.00000 0.00000 -0.00487 0.00000 48 7 H 1S 0.00000 0.00012 0.00043 0.00000 0.00000 49 2S 0.00000 0.00288 0.00148 0.00000 0.00000 50 8 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00020 0.00000 0.00000 52 3S 0.00000 0.00000 -0.00931 0.00000 0.00020 53 4PX 0.00000 -0.00149 0.00000 0.00000 0.00000 54 4PY 0.00000 0.00000 0.00047 0.00000 0.00001 55 4PZ -0.00018 0.00000 0.00000 -0.00230 0.00000 56 5PX 0.00000 -0.00208 0.00000 0.00000 0.00073 57 5PY 0.00000 0.00000 0.00458 0.00000 -0.00025 58 5PZ -0.00212 0.00000 0.00000 -0.00549 0.00000 59 9 H 1S 0.00000 0.00008 0.00011 0.00000 0.00000 60 2S 0.00000 0.00098 0.00209 0.00000 0.00018 61 10 H 1S 0.00000 0.00008 0.00011 0.00000 0.00000 62 2S 0.00000 0.00098 0.00209 0.00000 0.00000 63 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2S 0.00000 0.00000 -0.00029 0.00000 0.00000 11 12 13 14 15 11 2S 0.39019 12 3S 0.24430 0.30411 13 4PX 0.00000 0.00000 0.58117 14 4PY 0.00000 0.00000 0.00000 0.57340 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.48885 16 5PX 0.00000 0.00000 0.07413 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.04628 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.09184 19 3 C 1S 0.00000 0.00029 0.00004 0.00000 0.00000 20 2S -0.00021 -0.00428 -0.00198 0.00000 0.00000 21 3S -0.00428 -0.02043 -0.01823 0.00000 0.00000 22 4PX -0.00198 -0.01823 -0.00901 0.00000 0.00000 23 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 25 5PX -0.00380 -0.02514 -0.02276 0.00000 0.00000 26 5PY 0.00000 0.00000 0.00000 -0.00920 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00303 28 4 C 1S -0.00067 -0.00046 0.00000 -0.00569 0.00000 29 2S 0.01261 0.01064 -0.00001 0.06391 0.00000 30 3S 0.00840 0.00429 -0.00012 0.05210 0.00000 31 4PX 0.00015 0.00032 0.00384 0.00012 0.00000 32 4PY 0.06449 0.03588 0.00027 0.14771 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.05470 34 5PX 0.00070 0.00014 -0.01502 0.00043 0.00000 35 5PY -0.02528 -0.03732 0.00067 -0.00271 0.00000 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.03250 37 5 H 1S 0.04049 0.03166 0.09258 0.03983 0.00000 38 2S 0.01234 0.00228 0.04699 0.02747 0.00000 39 6 C 1S 0.00000 0.00010 0.00000 0.00000 0.00000 40 2S -0.00002 -0.00152 -0.00017 -0.00006 0.00000 41 3S -0.00265 -0.01484 -0.00666 -0.00052 0.00000 42 4PX -0.00013 -0.00532 -0.00021 -0.00062 0.00000 43 4PY -0.00009 0.00021 -0.00065 0.00017 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00069 45 5PX 0.00105 0.00985 0.01109 -0.00652 0.00000 46 5PY 0.00120 0.00139 -0.00021 0.00076 0.00000 47 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00512 48 7 H 1S 0.00000 0.00023 0.00001 0.00000 0.00000 49 2S 0.00024 0.00278 0.00136 0.00015 0.00000 50 8 C 1S 0.00000 0.00018 0.00000 0.00002 0.00000 51 2S -0.00008 -0.00261 -0.00014 -0.00113 0.00000 52 3S -0.00260 -0.01056 -0.00343 -0.00458 0.00000 53 4PX -0.00034 0.00223 -0.00023 -0.00150 0.00000 54 4PY -0.00082 -0.00805 -0.00008 -0.00337 0.00000 55 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 56 5PX -0.00641 -0.00919 0.00048 -0.01388 0.00000 57 5PY 0.00179 0.00293 -0.00125 0.00392 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 59 9 H 1S -0.00023 -0.00238 -0.00039 -0.00113 0.00000 60 2S -0.00272 -0.00971 0.00000 -0.00956 0.00000 61 10 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 62 2S 0.00002 0.00066 0.00016 -0.00002 0.00000 63 11 H 1S 0.00000 0.00010 0.00000 0.00001 0.00000 64 2S 0.00009 0.00125 -0.00001 0.00089 0.00000 16 17 18 19 20 16 5PX 0.07055 17 5PY 0.00000 0.08830 18 5PZ 0.00000 0.00000 0.06099 19 3 C 1S 0.00055 0.00000 0.00000 2.07767 20 2S -0.00380 0.00000 0.00000 -0.03837 0.39019 21 3S -0.02514 0.00000 0.00000 -0.03174 0.24430 22 4PX -0.02276 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 -0.00920 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.00000 -0.00303 0.00000 0.00000 25 5PX -0.01984 0.00000 0.00000 0.00000 0.00000 26 5PY 0.00000 0.00109 0.00000 0.00000 0.00000 27 5PZ 0.00000 0.00000 -0.00458 0.00000 0.00000 28 4 C 1S 0.00002 0.00062 0.00000 0.00000 0.00000 29 2S -0.00039 0.00047 0.00000 0.00000 -0.00002 30 3S -0.00083 -0.03710 0.00000 0.00013 -0.00265 31 4PX 0.00556 -0.00050 0.00000 0.00000 -0.00013 32 4PY 0.00104 0.00285 0.00000 0.00000 -0.00009 33 4PZ 0.00000 0.00000 0.02864 0.00000 0.00000 34 5PX -0.03316 0.00079 0.00000 -0.00010 0.00105 35 5PY 0.00001 0.00440 0.00000 -0.00016 0.00120 36 5PZ 0.00000 0.00000 0.02423 0.00000 0.00000 37 5 H 1S 0.02805 0.00260 0.00000 0.00000 0.00000 38 2S 0.02159 -0.00764 0.00000 0.00000 0.00024 39 6 C 1S 0.00000 0.00029 0.00000 0.00000 -0.00067 40 2S -0.00056 -0.00328 0.00000 -0.00067 0.01261 41 3S -0.00309 -0.01221 0.00000 -0.00061 0.00840 42 4PX -0.00060 0.00000 0.00000 -0.00001 0.00015 43 4PY 0.00502 -0.00100 0.00000 -0.00567 0.06449 44 4PZ 0.00000 0.00000 -0.00454 0.00000 0.00000 45 5PX 0.01051 -0.00329 0.00000 -0.00008 0.00070 46 5PY 0.00178 0.00096 0.00000 0.00436 -0.02528 47 5PZ 0.00000 0.00000 -0.00974 0.00000 0.00000 48 7 H 1S 0.00111 0.00004 0.00000 -0.00234 0.04049 49 2S 0.00327 -0.00039 0.00000 -0.00059 0.01234 50 8 C 1S -0.00014 0.00041 0.00000 0.00000 0.00000 51 2S 0.00115 -0.00341 0.00000 0.00000 -0.00008 52 3S 0.00197 -0.01651 0.00000 0.00020 -0.00260 53 4PX -0.00061 -0.00512 0.00000 0.00000 -0.00034 54 4PY 0.00315 -0.00639 0.00000 0.00001 -0.00082 55 4PZ 0.00000 0.00000 -0.00213 0.00000 0.00000 56 5PX -0.00127 -0.00672 0.00000 0.00073 -0.00641 57 5PY 0.00022 0.00021 0.00000 -0.00025 0.00179 58 5PZ 0.00000 0.00000 -0.00371 0.00000 0.00000 59 9 H 1S -0.00295 0.00239 0.00000 0.00000 0.00000 60 2S 0.00104 0.01368 0.00000 0.00000 0.00002 61 10 H 1S -0.00016 0.00007 0.00000 0.00000 -0.00023 62 2S 0.00040 0.00059 0.00000 0.00018 -0.00272 63 11 H 1S -0.00011 0.00039 0.00000 0.00000 0.00000 64 2S -0.00044 0.00157 0.00000 0.00000 0.00009 21 22 23 24 25 21 3S 0.30411 22 4PX 0.00000 0.58116 23 4PY 0.00000 0.00000 0.57341 24 4PZ 0.00000 0.00000 0.00000 0.48885 25 5PX 0.00000 0.07413 0.00000 0.00000 0.07055 26 5PY 0.00000 0.00000 0.04628 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.09184 0.00000 28 4 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 29 2S -0.00152 -0.00017 -0.00006 0.00000 -0.00056 30 3S -0.01484 -0.00666 -0.00052 0.00000 -0.00309 31 4PX -0.00532 -0.00021 -0.00062 0.00000 -0.00060 32 4PY 0.00021 -0.00065 0.00017 0.00000 0.00502 33 4PZ 0.00000 0.00000 0.00000 -0.00069 0.00000 34 5PX 0.00985 0.01109 -0.00652 0.00000 0.01051 35 5PY 0.00139 -0.00021 0.00076 0.00000 0.00178 36 5PZ 0.00000 0.00000 0.00000 -0.00512 0.00000 37 5 H 1S 0.00023 0.00001 0.00000 0.00000 0.00111 38 2S 0.00278 0.00136 0.00015 0.00000 0.00327 39 6 C 1S -0.00046 0.00000 -0.00569 0.00000 0.00002 40 2S 0.01064 -0.00001 0.06391 0.00000 -0.00039 41 3S 0.00429 -0.00012 0.05210 0.00000 -0.00083 42 4PX 0.00032 0.00384 0.00012 0.00000 0.00556 43 4PY 0.03588 0.00027 0.14771 0.00000 0.00104 44 4PZ 0.00000 0.00000 0.00000 0.05470 0.00000 45 5PX 0.00014 -0.01502 0.00043 0.00000 -0.03316 46 5PY -0.03732 0.00067 -0.00271 0.00000 0.00001 47 5PZ 0.00000 0.00000 0.00000 0.03250 0.00000 48 7 H 1S 0.03166 0.09258 0.03983 0.00000 0.02805 49 2S 0.00228 0.04699 0.02747 0.00000 0.02159 50 8 C 1S 0.00018 0.00000 0.00002 0.00000 -0.00014 51 2S -0.00261 -0.00014 -0.00113 0.00000 0.00115 52 3S -0.01056 -0.00343 -0.00458 0.00000 0.00197 53 4PX 0.00223 -0.00023 -0.00150 0.00000 -0.00061 54 4PY -0.00805 -0.00008 -0.00337 0.00000 0.00315 55 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 56 5PX -0.00919 0.00048 -0.01388 0.00000 -0.00127 57 5PY 0.00293 -0.00125 0.00392 0.00000 0.00022 58 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 59 9 H 1S 0.00002 0.00000 0.00000 0.00000 -0.00016 60 2S 0.00066 0.00016 -0.00002 0.00000 0.00040 61 10 H 1S -0.00238 -0.00039 -0.00113 0.00000 -0.00295 62 2S -0.00971 0.00000 -0.00956 0.00000 0.00104 63 11 H 1S 0.00010 0.00000 0.00001 0.00000 -0.00011 64 2S 0.00125 -0.00001 0.00089 0.00000 -0.00044 26 27 28 29 30 26 5PY 0.08830 27 5PZ 0.00000 0.06099 28 4 C 1S 0.00029 0.00000 2.07849 29 2S -0.00328 0.00000 -0.03748 0.37527 30 3S -0.01221 0.00000 -0.03202 0.22826 0.30597 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00100 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 -0.00454 0.00000 0.00000 0.00000 34 5PX -0.00329 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00096 0.00000 0.00000 0.00000 0.00000 36 5PZ 0.00000 -0.00974 0.00000 0.00000 0.00000 37 5 H 1S 0.00004 0.00000 0.00000 -0.00024 -0.00497 38 2S -0.00039 0.00000 0.00021 -0.00299 -0.02093 39 6 C 1S 0.00062 0.00000 0.00000 0.00000 0.00006 40 2S 0.00047 0.00000 0.00000 -0.00009 -0.00094 41 3S -0.03710 0.00000 0.00006 -0.00094 0.00849 42 4PX -0.00050 0.00000 0.00002 -0.00121 -0.00753 43 4PY 0.00285 0.00000 0.00000 0.00000 0.00000 44 4PZ 0.00000 0.02864 0.00000 0.00000 0.00000 45 5PX 0.00079 0.00000 0.00030 -0.00292 -0.01090 46 5PY 0.00440 0.00000 0.00000 0.00000 0.00000 47 5PZ 0.00000 0.02423 0.00000 0.00000 0.00000 48 7 H 1S 0.00260 0.00000 0.00000 0.00000 0.00000 49 2S -0.00764 0.00000 0.00000 -0.00001 -0.00039 50 8 C 1S 0.00041 0.00000 0.00000 -0.00067 -0.00118 51 2S -0.00341 0.00000 -0.00067 0.01255 0.01627 52 3S -0.01651 0.00000 -0.00080 0.01429 0.03742 53 4PX -0.00511 0.00000 -0.00420 0.04762 0.03703 54 4PY -0.00639 0.00000 -0.00149 0.01696 0.01392 55 4PZ 0.00000 -0.00213 0.00000 0.00000 0.00000 56 5PX -0.00672 0.00000 0.00392 -0.02459 -0.03213 57 5PY 0.00021 0.00000 -0.00034 0.00745 0.00425 58 5PZ 0.00000 -0.00371 0.00000 0.00000 0.00000 59 9 H 1S 0.00007 0.00000 -0.00228 0.03913 0.02787 60 2S 0.00059 0.00000 0.00009 0.00216 -0.03091 61 10 H 1S 0.00239 0.00000 0.00000 0.00000 0.00007 62 2S 0.01368 0.00000 0.00000 0.00010 0.00055 63 11 H 1S 0.00039 0.00000 0.00000 -0.00021 -0.00191 64 2S 0.00157 0.00000 0.00013 -0.00171 -0.00430 31 32 33 34 35 31 4PX 0.57904 32 4PY 0.00000 0.57126 33 4PZ 0.00000 0.00000 0.49215 34 5PX 0.03380 0.00000 0.00000 0.05927 35 5PY 0.00000 -0.00041 0.00000 0.00000 0.05083 36 5PZ 0.00000 0.00000 0.09979 0.00000 0.00000 37 5 H 1S -0.00034 -0.00158 0.00000 -0.00385 0.00123 38 2S -0.00175 -0.01687 0.00000 -0.00584 -0.00322 39 6 C 1S 0.00002 0.00000 0.00000 0.00030 0.00000 40 2S -0.00121 0.00000 0.00000 -0.00292 0.00000 41 3S -0.00753 0.00000 0.00000 -0.01090 0.00000 42 4PX -0.00504 0.00000 0.00000 -0.00011 0.00000 43 4PY 0.00000 0.00027 0.00000 0.00000 0.00484 44 4PZ 0.00000 0.00000 -0.00031 0.00000 0.00000 45 5PX -0.00011 0.00000 0.00000 -0.01021 0.00000 46 5PY 0.00000 0.00484 0.00000 0.00000 0.00214 47 5PZ 0.00000 0.00000 -0.00270 0.00000 0.00000 48 7 H 1S 0.00000 0.00000 0.00000 -0.00018 -0.00012 49 2S 0.00002 -0.00004 0.00000 -0.00015 -0.00123 50 8 C 1S -0.00422 -0.00146 0.00000 0.00029 0.00133 51 2S 0.04824 0.01707 0.00000 0.00597 -0.01050 52 3S 0.03484 0.01133 0.00000 -0.00079 -0.01539 53 4PX 0.06614 0.04598 0.00000 0.00050 0.00752 54 4PY 0.04247 -0.00342 0.00000 -0.00348 0.00259 55 4PZ 0.00000 0.00000 0.05359 0.00000 0.00000 56 5PX 0.00036 0.01635 0.00000 0.00391 -0.00718 57 5PY -0.00491 0.00311 0.00000 -0.00266 -0.00757 58 5PZ 0.00000 0.00000 0.03038 0.00000 0.00000 59 9 H 1S 0.10212 0.02977 0.00000 0.02721 0.00561 60 2S 0.06657 0.01711 0.00000 0.01175 0.00218 61 10 H 1S 0.00001 0.00000 0.00000 0.00053 0.00018 62 2S 0.00089 0.00008 0.00000 0.00149 0.00101 63 11 H 1S -0.00040 -0.00127 0.00000 0.00242 -0.00264 64 2S -0.00543 -0.01160 0.00000 0.00186 0.00010 36 37 38 39 40 36 5PZ 0.07203 37 5 H 1S 0.00000 0.21275 38 2S 0.00000 0.08929 0.11667 39 6 C 1S 0.00000 0.00000 0.00000 2.07849 40 2S 0.00000 0.00000 -0.00001 -0.03748 0.37527 41 3S 0.00000 0.00000 -0.00039 -0.03202 0.22826 42 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 43 4PY 0.00000 0.00000 -0.00004 0.00000 0.00000 44 4PZ -0.00270 0.00000 0.00000 0.00000 0.00000 45 5PX 0.00000 -0.00018 -0.00015 0.00000 0.00000 46 5PY 0.00000 -0.00012 -0.00123 0.00000 0.00000 47 5PZ -0.00581 0.00000 0.00000 0.00000 0.00000 48 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00024 49 2S 0.00000 0.00000 0.00004 0.00021 -0.00299 50 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00067 51 2S 0.00000 0.00000 0.00008 -0.00067 0.01255 52 3S 0.00000 0.00007 0.00028 -0.00080 0.01429 53 4PX 0.00000 0.00000 0.00037 -0.00420 0.04762 54 4PY 0.00000 0.00000 0.00032 -0.00149 0.01696 55 4PZ 0.03165 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.00059 0.00274 0.00392 -0.02459 57 5PY 0.00000 0.00004 0.00026 -0.00034 0.00745 58 5PZ 0.02550 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 60 2S 0.00000 0.00020 0.00339 0.00000 0.00010 61 10 H 1S 0.00000 0.00000 0.00000 -0.00228 0.03913 62 2S 0.00000 0.00000 0.00001 0.00009 0.00216 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 64 2S 0.00000 0.00000 -0.00008 0.00013 -0.00171 41 42 43 44 45 41 3S 0.30597 42 4PX 0.00000 0.57904 43 4PY 0.00000 0.00000 0.57126 44 4PZ 0.00000 0.00000 0.00000 0.49215 45 5PX 0.00000 0.03380 0.00000 0.00000 0.05927 46 5PY 0.00000 0.00000 -0.00041 0.00000 0.00000 47 5PZ 0.00000 0.00000 0.00000 0.09979 0.00000 48 7 H 1S -0.00497 -0.00034 -0.00158 0.00000 -0.00385 49 2S -0.02093 -0.00175 -0.01687 0.00000 -0.00584 50 8 C 1S -0.00118 -0.00422 -0.00146 0.00000 0.00029 51 2S 0.01627 0.04824 0.01707 0.00000 0.00597 52 3S 0.03742 0.03484 0.01133 0.00000 -0.00079 53 4PX 0.03703 0.06614 0.04598 0.00000 0.00050 54 4PY 0.01392 0.04248 -0.00342 0.00000 -0.00348 55 4PZ 0.00000 0.00000 0.00000 0.05359 0.00000 56 5PX -0.03213 0.00036 0.01635 0.00000 0.00391 57 5PY 0.00425 -0.00491 0.00311 0.00000 -0.00266 58 5PZ 0.00000 0.00000 0.00000 0.03038 0.00000 59 9 H 1S 0.00007 0.00001 0.00000 0.00000 0.00053 60 2S 0.00055 0.00089 0.00008 0.00000 0.00149 61 10 H 1S 0.02787 0.10212 0.02977 0.00000 0.02721 62 2S -0.03091 0.06657 0.01711 0.00000 0.01175 63 11 H 1S -0.00191 -0.00040 -0.00127 0.00000 0.00242 64 2S -0.00430 -0.00543 -0.01160 0.00000 0.00186 46 47 48 49 50 46 5PY 0.05083 47 5PZ 0.00000 0.07203 48 7 H 1S 0.00123 0.00000 0.21275 49 2S -0.00322 0.00000 0.08929 0.11667 50 8 C 1S 0.00133 0.00000 0.00000 0.00000 2.07834 51 2S -0.01051 0.00000 0.00000 0.00008 -0.03782 52 3S -0.01539 0.00000 0.00007 0.00028 -0.02975 53 4PX 0.00752 0.00000 0.00000 0.00037 0.00000 54 4PY 0.00259 0.00000 0.00000 0.00032 0.00000 55 4PZ 0.00000 0.03165 0.00000 0.00000 0.00000 56 5PX -0.00718 0.00000 0.00059 0.00274 0.00000 57 5PY -0.00757 0.00000 0.00004 0.00026 0.00000 58 5PZ 0.00000 0.02550 0.00000 0.00000 0.00000 59 9 H 1S 0.00018 0.00000 0.00000 0.00000 0.00000 60 2S 0.00101 0.00000 0.00000 0.00001 0.00013 61 10 H 1S 0.00561 0.00000 -0.00001 -0.00001 0.00000 62 2S 0.00218 0.00000 0.00020 0.00339 0.00013 63 11 H 1S -0.00264 0.00000 0.00000 0.00000 -0.00228 64 2S 0.00010 0.00000 0.00000 -0.00008 0.00025 51 52 53 54 55 51 2S 0.37983 52 3S 0.21264 0.21647 53 4PX 0.00000 0.00000 0.56496 54 4PY 0.00000 0.00000 0.00000 0.58954 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.47075 56 5PX 0.00000 0.00000 0.00857 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.04495 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.08764 59 9 H 1S -0.00020 -0.00222 -0.00160 0.00001 0.00000 60 2S -0.00176 -0.00688 -0.01760 -0.00018 0.00000 61 10 H 1S -0.00020 -0.00222 -0.00160 0.00001 0.00000 62 2S -0.00176 -0.00688 -0.01760 -0.00018 0.00000 63 11 H 1S 0.03889 0.03153 0.00000 0.13255 0.00000 64 2S 0.00018 -0.00876 0.00000 0.08365 0.00000 56 57 58 59 60 56 5PX 0.05969 57 5PY 0.00000 0.04092 58 5PZ 0.00000 0.00000 0.05671 59 9 H 1S 0.00333 0.00054 0.00000 0.21018 60 2S 0.01168 0.00040 0.00000 0.08537 0.10829 61 10 H 1S 0.00333 0.00054 0.00000 0.00000 0.00000 62 2S 0.01168 0.00040 0.00000 0.00000 -0.00007 63 11 H 1S 0.00000 0.03227 0.00000 -0.00001 -0.00030 64 2S 0.00000 0.01613 0.00000 -0.00029 -0.00112 61 62 63 64 61 10 H 1S 0.21018 62 2S 0.08537 0.10829 63 11 H 1S -0.00001 -0.00030 0.21102 64 2S -0.00029 -0.00112 0.08596 0.10559 Gross orbital populations: 1 1 1 N 1S 1.99870 2 2S 0.88281 3 3S 0.72878 4 4PX 0.93622 5 4PY 1.19483 6 4PZ 0.80318 7 5PX -0.12512 8 5PY 0.30837 9 5PZ 0.29761 10 2 C 1S 1.99810 11 2S 0.75965 12 3S 0.48384 13 4PX 0.91594 14 4PY 0.92790 15 4PZ 0.73701 16 5PX 0.11346 17 5PY 0.13837 18 5PZ 0.22774 19 3 C 1S 1.99810 20 2S 0.75965 21 3S 0.48384 22 4PX 0.91594 23 4PY 0.92790 24 4PZ 0.73701 25 5PX 0.11346 26 5PY 0.13837 27 5PZ 0.22774 28 4 C 1S 1.99815 29 2S 0.74987 30 3S 0.49189 31 4PX 0.94323 32 4PY 0.92605 33 4PZ 0.74894 34 5PX 0.09394 35 5PY -0.02731 36 5PZ 0.25534 37 5 H 1S 0.52348 38 2S 0.24067 39 6 C 1S 1.99815 40 2S 0.74987 41 3S 0.49189 42 4PX 0.94323 43 4PY 0.92605 44 4PZ 0.74894 45 5PX 0.09394 46 5PY -0.02731 47 5PZ 0.25534 48 7 H 1S 0.52348 49 2S 0.24067 50 8 C 1S 1.99815 51 2S 0.75484 52 3S 0.48087 53 4PX 0.92443 54 4PY 0.95373 55 4PZ 0.72205 56 5PX -0.04852 57 5PY 0.14420 58 5PZ 0.23911 59 9 H 1S 0.52075 60 2S 0.25256 61 10 H 1S 0.52075 62 2S 0.25256 63 11 H 1S 0.52207 64 2S 0.24455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408083 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408083 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302006 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337541 2 C 0.138297 3 C 0.138297 4 C -0.105534 5 H 0.033716 6 C -0.105534 7 H 0.033716 8 C 0.058756 9 H 0.049686 10 H 0.049686 11 H 0.046455 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337541 2 C 0.172013 3 C 0.172013 4 C -0.055848 5 H 0.000000 6 C -0.055848 7 H 0.000000 8 C 0.105211 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 442.1935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778234469D+02 E-N=-9.836241542553D+02 KE= 2.466906636659D+02 Orbital energies and kinetic energies (alpha): 1 2 17 (A)--O -0.40106 1.06703 18 (A)--O -0.37453 1.41865 19 (A)--O -0.29403 1.27751 20 (A)--O -0.27347 1.14226 21 (A)--O -0.25063 1.85934 22 (A)--V -0.03703 1.53683 23 (A)--V -0.02602 1.36440 24 (A)--V 0.11968 1.70739 25 (A)--V 0.13655 1.19371 26 (A)--V 0.14363 1.19690 Total kinetic energy from orbitals= 2.466906636659D+02 Exact polarizability: 67.196 0.000 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 0.000 29.068 Calculating spin-rotation constants. Leave Link 601 at Fri Oct 31 02:17:55 2008, MaxMem= 1009254400 cpu: 23.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 6064. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Fri Oct 31 02:17:55 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 31 02:17:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Oct 31 02:17:58 2008, MaxMem= 1009254400 cpu: 42.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l716.exe) Dipole =-8.72692980D-06-1.05367886D+00 6.93865360D-07 Polarizability= 6.71964368D+01-4.74587446D-05 6.20945364D+01 -4.77986086D-06-1.10240750D-05 2.30233709D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000416 0.000071258 -0.000000528 2 6 0.000027116 -0.000082364 0.000000147 3 6 -0.000027324 -0.000081808 0.000001044 4 6 -0.000043426 0.000029083 -0.000000134 5 1 0.000000613 -0.000009531 0.000000054 6 6 0.000043480 0.000029637 -0.000000481 7 1 -0.000000134 -0.000009792 -0.000000252 8 6 0.000000371 0.000005367 0.000000156 9 1 -0.000028726 0.000032139 -0.000000028 10 1 0.000028494 0.000031900 -0.000000023 11 1 -0.000000049 -0.000015889 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082364 RMS 0.000029997 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000000( 1) 0.000071( 12) -0.000001( 23) 2 C 0.000027( 2) -0.000082( 13) 0.000000( 24) 3 C -0.000027( 3) -0.000082( 14) 0.000001( 25) 4 C -0.000043( 4) 0.000029( 15) 0.000000( 26) 5 H 0.000001( 5) -0.000010( 16) 0.000000( 27) 6 C 0.000043( 6) 0.000030( 17) 0.000000( 28) 7 H 0.000000( 7) -0.000010( 18) 0.000000( 29) 8 C 0.000000( 8) 0.000005( 19) 0.000000( 30) 9 H -0.000029( 9) 0.000032( 20) 0.000000( 31) 10 H 0.000028( 10) 0.000032( 21) 0.000000( 32) 11 H 0.000000( 11) -0.000016( 22) 0.000000( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000082364 RMS 0.000029997 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.641211D+00 2 0.000000D+00 0.371158D+00 3 0.000000D+00 0.000000D+00 0.994465D-01 4 -0.278064D+00 0.910908D-01 0.000000D+00 0.730505D+00 5 0.798678D-01 -0.163571D+00 0.000000D+00 0.653405D-01 0.676897D+00 6 0.000000D+00 0.000000D+00 -0.712626D-01 0.000000D+00 0.000000D+00 7 -0.278063D+00 -0.910901D-01 0.000000D+00 -0.900364D-01 0.175361D-01 8 -0.798673D-01 -0.163570D+00 0.000000D+00 -0.175362D-01 0.534660D-01 9 0.000000D+00 0.000000D+00 -0.712628D-01 0.000000D+00 0.000000D+00 10 0.268544D-01 0.380309D-01 0.000000D+00 -0.133661D+00 0.307422D-01 11 0.918223D-01 -0.295200D-01 0.000000D+00 -0.326700D-01 -0.327364D+00 12 0.000000D+00 0.000000D+00 0.248416D-01 0.000000D+00 0.000000D+00 13 -0.308753D-01 -0.914369D-02 0.000000D+00 -0.247653D+00 -0.134509D+00 14 0.224827D-01 0.112008D-01 0.000000D+00 -0.138040D+00 -0.149964D+00 15 0.000000D+00 0.000000D+00 -0.399203D-02 0.000000D+00 0.000000D+00 16 0.268545D-01 -0.380308D-01 0.000000D+00 -0.175436D-01 0.246342D-01 17 -0.918222D-01 -0.295199D-01 0.000000D+00 0.402527D-01 -0.557598D-01 18 0.000000D+00 0.000000D+00 0.248416D-01 0.000000D+00 0.000000D+00 19 -0.308752D-01 0.914365D-02 0.000000D+00 -0.163467D-02 -0.189780D-02 20 -0.224827D-01 0.112008D-01 0.000000D+00 -0.486962D-02 0.163335D-03 21 0.000000D+00 0.000000D+00 -0.399205D-02 0.000000D+00 0.000000D+00 22 -0.800390D-01 0.000000D+00 0.000000D+00 0.401239D-01 -0.742265D-01 23 0.000000D+00 0.407970D-02 0.000000D+00 -0.347541D-01 -0.276210D-01 24 0.000000D+00 0.000000D+00 -0.109310D-01 0.000000D+00 0.000000D+00 25 0.188628D-02 -0.417841D-03 0.000000D+00 0.207158D-02 -0.619006D-02 26 0.342275D-03 -0.611389D-02 0.000000D+00 0.314980D-01 -0.631311D-02 27 0.000000D+00 0.000000D+00 0.819562D-02 0.000000D+00 0.000000D+00 28 0.188628D-02 0.417844D-03 0.000000D+00 0.666647D-03 0.981907D-03 29 -0.342274D-03 -0.611389D-02 0.000000D+00 0.232963D-02 -0.113023D-02 30 0.000000D+00 0.000000D+00 0.819562D-02 0.000000D+00 0.000000D+00 31 -0.775543D-03 0.000000D+00 0.000000D+00 -0.477457D-02 -0.227903D-02 32 0.000000D+00 0.769554D-03 0.000000D+00 -0.264169D-02 0.119638D-02 33 0.000000D+00 0.000000D+00 -0.408045D-02 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.162307D+00 7 0.000000D+00 0.730503D+00 8 0.000000D+00 -0.653401D-01 0.676896D+00 9 0.567588D-02 0.000000D+00 0.000000D+00 0.162308D+00 10 0.000000D+00 -0.175437D-01 -0.246341D-01 0.000000D+00 0.744392D+00 11 0.000000D+00 -0.402527D-01 -0.557598D-01 0.000000D+00 -0.379203D-01 12 -0.746382D-01 0.000000D+00 0.000000D+00 -0.108579D-01 0.000000D+00 13 0.000000D+00 -0.163467D-02 0.189779D-02 0.000000D+00 0.471615D-02 14 0.000000D+00 0.486963D-02 0.163344D-03 0.000000D+00 -0.272104D-01 15 -0.420140D-01 0.000000D+00 0.000000D+00 0.106452D-01 0.000000D+00 16 0.000000D+00 -0.133661D+00 -0.307424D-01 0.000000D+00 -0.535553D-01 17 0.000000D+00 0.326699D-01 -0.327364D+00 0.000000D+00 0.158114D-01 18 -0.108579D-01 0.000000D+00 0.000000D+00 -0.746382D-01 0.000000D+00 19 0.000000D+00 -0.247652D+00 0.134508D+00 0.000000D+00 0.458288D-04 20 0.000000D+00 0.138039D+00 -0.149964D+00 0.000000D+00 -0.117286D-02 21 0.106452D-01 0.104091D-05 0.000000D+00 -0.420142D-01 0.000000D+00 22 0.000000D+00 0.401238D-01 0.742266D-01 0.000000D+00 -0.289631D+00 23 0.000000D+00 0.347541D-01 -0.276211D-01 0.000000D+00 -0.124698D+00 24 0.101671D-01 0.000000D+00 0.000000D+00 0.101671D-01 0.000000D+00 25 0.000000D+00 0.666652D-03 -0.981910D-03 0.000000D+00 -0.283462D+00 26 0.000000D+00 -0.232963D-02 -0.113023D-02 0.000000D+00 0.121310D+00 27 0.177375D-02 0.000000D+00 0.000000D+00 -0.384254D-03 0.000000D+00 28 0.000000D+00 0.207157D-02 0.619007D-02 0.000000D+00 -0.245518D-02 29 0.000000D+00 -0.314981D-01 -0.631316D-02 0.000000D+00 0.382787D-02 30 -0.384253D-03 0.000000D+00 0.000000D+00 0.177376D-02 0.000000D+00 31 0.000000D+00 -0.477457D-02 0.227903D-02 0.000000D+00 0.429951D-02 32 0.000000D+00 0.264169D-02 0.119639D-02 0.000000D+00 0.591304D-02 33 0.858771D-02 0.000000D+00 0.000000D+00 0.858771D-02 0.000000D+00 11 12 13 14 15 11 0.677747D+00 12 0.000000D+00 0.141629D+00 13 0.638272D-02 0.000000D+00 0.274293D+00 14 -0.100477D-01 0.000000D+00 0.135399D+00 0.153882D+00 15 0.000000D+00 0.699958D-02 0.000000D+00 0.000000D+00 0.267580D-01 16 -0.158114D-01 0.000000D+00 0.458231D-04 0.117286D-02 0.000000D+00 17 0.655033D-01 0.000000D+00 0.326728D-03 -0.301209D-03 0.000000D+00 18 0.000000D+00 0.717685D-02 0.000000D+00 0.000000D+00 -0.596591D-03 19 -0.326728D-03 0.000000D+00 -0.767603D-03 0.523131D-03 0.000000D+00 20 -0.301211D-03 0.000000D+00 -0.523131D-03 0.409727D-03 0.000000D+00 21 0.000000D+00 -0.596590D-03 0.000000D+00 0.000000D+00 0.504120D-03 22 -0.674608D-01 0.000000D+00 0.115669D-02 0.157832D-02 0.000000D+00 23 -0.185583D+00 0.000000D+00 0.134732D-02 -0.510789D-02 0.000000D+00 24 0.000000D+00 -0.686130D-01 0.000000D+00 0.000000D+00 0.699125D-02 25 0.121796D+00 0.000000D+00 0.653719D-03 0.636737D-03 0.000000D+00 26 -0.123808D+00 0.000000D+00 -0.979832D-03 0.334225D-03 0.000000D+00 27 0.000000D+00 -0.398429D-01 0.000000D+00 0.000000D+00 -0.307701D-02 28 0.357783D-02 0.000000D+00 -0.605617D-04 -0.116785D-03 0.000000D+00 29 -0.101752D-02 0.000000D+00 -0.274096D-03 0.128607D-03 0.000000D+00 30 0.000000D+00 0.826697D-02 0.000000D+00 0.000000D+00 -0.192886D-02 31 -0.291365D-01 0.000000D+00 0.124852D-03 -0.129471D-02 0.000000D+00 32 -0.984999D-02 0.000000D+00 0.768738D-04 -0.697965D-03 0.000000D+00 33 0.000000D+00 0.563434D-02 0.000000D+00 0.000000D+00 -0.289704D-03 16 17 18 19 20 16 0.744393D+00 17 0.379201D-01 0.677747D+00 18 0.000000D+00 0.000000D+00 0.141629D+00 19 0.471612D-02 -0.638270D-02 0.000000D+00 0.274292D+00 20 0.272104D-01 -0.100477D-01 0.000000D+00 -0.135398D+00 0.153882D+00 21 0.000000D+00 0.000000D+00 0.699958D-02 0.000000D+00 0.000000D+00 22 -0.289632D+00 0.674613D-01 0.000000D+00 0.115669D-02 -0.157832D-02 23 0.124699D+00 -0.185583D+00 0.000000D+00 -0.134731D-02 -0.510790D-02 24 0.000000D+00 0.000000D+00 -0.686129D-01 0.000000D+00 0.000000D+00 25 -0.245519D-02 -0.357784D-02 0.000000D+00 -0.605629D-04 0.116785D-03 26 -0.382787D-02 -0.101753D-02 0.000000D+00 0.274096D-03 0.128606D-03 27 0.000000D+00 0.000000D+00 0.826696D-02 0.000000D+00 0.000000D+00 28 -0.283463D+00 -0.121796D+00 0.000000D+00 0.653724D-03 -0.636732D-03 29 -0.121311D+00 -0.123808D+00 0.000000D+00 0.979830D-03 0.334220D-03 30 0.000000D+00 0.000000D+00 -0.398428D-01 0.000000D+00 0.000000D+00 31 0.429952D-02 0.291365D-01 0.000000D+00 0.124850D-03 0.129471D-02 32 -0.591303D-02 -0.984994D-02 0.000000D+00 -0.768732D-04 -0.697963D-03 33 0.000000D+00 0.000000D+00 0.563434D-02 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.267583D-01 22 0.000000D+00 0.666914D+00 23 0.000000D+00 0.000000D+00 0.759093D+00 24 0.699124D-02 0.000000D+00 0.000000D+00 0.149041D+00 25 0.000000D+00 -0.157364D-01 0.168630D-01 0.000000D+00 0.296533D+00 26 0.000000D+00 -0.179906D-01 0.104614D-01 0.000000D+00 -0.128184D+00 27 -0.192885D-02 0.000000D+00 0.000000D+00 0.385836D-02 0.000000D+00 28 0.000000D+00 -0.157364D-01 -0.168630D-01 0.000000D+00 -0.827495D-03 29 0.000000D+00 0.179906D-01 0.104614D-01 0.000000D+00 0.592528D-03 30 -0.307701D-02 0.000000D+00 0.000000D+00 0.385837D-02 0.000000D+00 31 0.000000D+00 -0.587005D-01 0.000000D+00 0.000000D+00 0.729868D-03 32 0.000000D+00 0.000000D+00 -0.347471D+00 0.000000D+00 -0.653392D-03 33 -0.289703D-03 0.000000D+00 0.000000D+00 -0.429174D-01 0.000000D+00 26 27 28 29 30 26 0.126101D+00 27 0.000000D+00 0.270447D-01 28 -0.592526D-03 0.000000D+00 0.296534D+00 29 0.385532D-03 0.000000D+00 0.128184D+00 0.126101D+00 30 0.000000D+00 0.266938D-03 0.000000D+00 0.000000D+00 0.270446D-01 31 0.479406D-03 0.000000D+00 0.729869D-03 -0.479416D-03 0.000000D+00 32 0.972123D-03 0.000000D+00 0.653393D-03 0.972118D-03 0.000000D+00 33 0.000000D+00 -0.417338D-02 0.000000D+00 0.000000D+00 -0.417338D-02 31 32 33 31 0.587167D-01 32 0.000000D+00 0.363461D+00 33 0.000000D+00 0.000000D+00 0.274799D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.641211D+00 2 -0.278064D+00 0.730505D+00 3 -0.278063D+00 -0.900364D-01 0.730503D+00 4 0.268544D-01 -0.133661D+00 -0.175437D-01 0.744392D+00 5 -0.308753D-01 -0.247653D+00 -0.163467D-02 0.471615D-02 0.274293D+00 6 0.268545D-01 -0.175436D-01 -0.133661D+00 -0.535553D-01 0.458231D-04 7 -0.308752D-01 -0.163467D-02 -0.247652D+00 0.458288D-04 -0.767603D-03 8 -0.800390D-01 0.401239D-01 0.401238D-01 -0.289631D+00 0.115669D-02 9 0.188628D-02 0.207158D-02 0.666652D-03 -0.283462D+00 0.653719D-03 10 0.188628D-02 0.666647D-03 0.207157D-02 -0.245518D-02 -0.605617D-04 11 -0.775543D-03 -0.477457D-02 -0.477457D-02 0.429951D-02 0.124852D-03 12 0.000000D+00 0.910908D-01 -0.910901D-01 0.380309D-01 -0.914369D-02 13 0.798678D-01 0.653405D-01 0.175361D-01 0.307422D-01 -0.134509D+00 14 -0.798673D-01 -0.175362D-01 -0.653401D-01 -0.246341D-01 0.189779D-02 15 0.918223D-01 -0.326700D-01 -0.402527D-01 -0.379203D-01 0.638272D-02 16 0.224827D-01 -0.138040D+00 0.486963D-02 -0.272104D-01 0.135399D+00 17 -0.918222D-01 0.402527D-01 0.326699D-01 0.158114D-01 0.326728D-03 18 -0.224827D-01 -0.486962D-02 0.138039D+00 -0.117286D-02 -0.523131D-03 19 0.000000D+00 -0.347541D-01 0.347541D-01 -0.124698D+00 0.134732D-02 20 0.342275D-03 0.314980D-01 -0.232963D-02 0.121310D+00 -0.979832D-03 21 -0.342274D-03 0.232963D-02 -0.314981D-01 0.382787D-02 -0.274096D-03 22 0.000000D+00 -0.264169D-02 0.264169D-02 0.591304D-02 0.768738D-04 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.104091D-05 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.744393D+00 7 0.471612D-02 0.274292D+00 8 -0.289632D+00 0.115669D-02 0.666914D+00 9 -0.245519D-02 -0.605629D-04 -0.157364D-01 0.296533D+00 10 -0.283463D+00 0.653724D-03 -0.157364D-01 -0.827495D-03 0.296534D+00 11 0.429952D-02 0.124850D-03 -0.587005D-01 0.729868D-03 0.729869D-03 12 -0.380308D-01 0.914365D-02 0.000000D+00 -0.417841D-03 0.417844D-03 13 0.246342D-01 -0.189780D-02 -0.742265D-01 -0.619006D-02 0.981907D-03 14 -0.307424D-01 0.134508D+00 0.742266D-01 -0.981910D-03 0.619007D-02 15 -0.158114D-01 -0.326728D-03 -0.674608D-01 0.121796D+00 0.357783D-02 16 0.117286D-02 0.523131D-03 0.157832D-02 0.636737D-03 -0.116785D-03 17 0.379201D-01 -0.638270D-02 0.674613D-01 -0.357784D-02 -0.121796D+00 18 0.272104D-01 -0.135398D+00 -0.157832D-02 0.116785D-03 -0.636732D-03 19 0.124699D+00 -0.134731D-02 0.000000D+00 0.168630D-01 -0.168630D-01 20 -0.382787D-02 0.274096D-03 -0.179906D-01 -0.128184D+00 -0.592526D-03 21 -0.121311D+00 0.979830D-03 0.179906D-01 0.592528D-03 0.128184D+00 22 -0.591303D-02 -0.768732D-04 0.000000D+00 -0.653392D-03 0.653393D-03 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.587167D-01 12 0.000000D+00 0.371158D+00 13 -0.227903D-02 -0.163571D+00 0.676897D+00 14 0.227903D-02 -0.163570D+00 0.534660D-01 0.676896D+00 15 -0.291365D-01 -0.295200D-01 -0.327364D+00 -0.557598D-01 0.677747D+00 16 -0.129471D-02 0.112008D-01 -0.149964D+00 0.163344D-03 -0.100477D-01 17 0.291365D-01 -0.295199D-01 -0.557598D-01 -0.327364D+00 0.655033D-01 18 0.129471D-02 0.112008D-01 0.163335D-03 -0.149964D+00 -0.301211D-03 19 0.000000D+00 0.407970D-02 -0.276210D-01 -0.276211D-01 -0.185583D+00 20 0.479406D-03 -0.611389D-02 -0.631311D-02 -0.113023D-02 -0.123808D+00 21 -0.479416D-03 -0.611389D-02 -0.113023D-02 -0.631316D-02 -0.101752D-02 22 0.000000D+00 0.769554D-03 0.119638D-02 0.119639D-02 -0.984999D-02 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.153882D+00 17 -0.301209D-03 0.677747D+00 18 0.409727D-03 -0.100477D-01 0.153882D+00 19 -0.510789D-02 -0.185583D+00 -0.510790D-02 0.759093D+00 20 0.334225D-03 -0.101753D-02 0.128606D-03 0.104614D-01 0.126101D+00 21 0.128607D-03 -0.123808D+00 0.334220D-03 0.104614D-01 0.385532D-03 22 -0.697965D-03 -0.984994D-02 -0.697963D-03 -0.347471D+00 0.972123D-03 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.126101D+00 22 0.972118D-03 0.363461D+00 23 0.000000D+00 0.000000D+00 0.994465D-01 24 0.000000D+00 0.000000D+00 -0.712626D-01 0.162307D+00 25 0.000000D+00 0.000000D+00 -0.712628D-01 0.567588D-02 0.162308D+00 26 0.000000D+00 0.000000D+00 0.248416D-01 -0.746382D-01 -0.108579D-01 27 0.000000D+00 0.000000D+00 -0.399203D-02 -0.420140D-01 0.106452D-01 28 0.000000D+00 0.000000D+00 0.248416D-01 -0.108579D-01 -0.746382D-01 29 0.000000D+00 0.000000D+00 -0.399205D-02 0.106452D-01 -0.420142D-01 30 0.000000D+00 0.000000D+00 -0.109310D-01 0.101671D-01 0.101671D-01 31 0.000000D+00 0.000000D+00 0.819562D-02 0.177375D-02 -0.384254D-03 32 0.000000D+00 0.000000D+00 0.819562D-02 -0.384253D-03 0.177376D-02 33 0.000000D+00 0.000000D+00 -0.408045D-02 0.858771D-02 0.858771D-02 26 27 28 29 30 26 0.141629D+00 27 0.699958D-02 0.267580D-01 28 0.717685D-02 -0.596591D-03 0.141629D+00 29 -0.596590D-03 0.504120D-03 0.699958D-02 0.267583D-01 30 -0.686130D-01 0.699125D-02 -0.686129D-01 0.699124D-02 0.149041D+00 31 -0.398429D-01 -0.307701D-02 0.826696D-02 -0.192885D-02 0.385836D-02 32 0.826697D-02 -0.192886D-02 -0.398428D-01 -0.307701D-02 0.385837D-02 33 0.563434D-02 -0.289704D-03 0.563434D-02 -0.289703D-03 -0.429174D-01 31 32 33 31 0.270447D-01 32 0.266938D-03 0.270446D-01 33 -0.417338D-02 -0.417338D-02 0.274799D-01 Leave Link 716 at Fri Oct 31 02:17:59 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 D2Numr ... symmetry will be used. Leave Link 106 at Fri Oct 31 02:17:59 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778338363 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 Fri Oct 31 02:17:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:18:00 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:18:00 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:18:01 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419230607 DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419230607 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-05 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=3.51D-04 OVMax= 4.08D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420002622 Delta-E= -0.000000772015 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420002622 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00 0.787D+00 Coeff: 0.213D+00 0.787D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.00D-04 DE=-7.72D-07 OVMax= 3.41D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419985865 Delta-E= 0.000000016757 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420002622 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.528D+00 0.495D+00 Coeff: -0.225D-01 0.528D+00 0.495D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.08D-04 DE= 1.68D-08 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420111494 Delta-E= -0.000000125630 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420111494 IErMin= 4 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.260D+00 0.263D+00 0.493D+00 Coeff: -0.154D-01 0.260D+00 0.263D+00 0.493D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.95D-05 DE=-1.26D-07 OVMax= 3.23D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420114085 Delta-E= -0.000000002591 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420114085 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-03-0.141D-01-0.573D-02 0.216D+00 0.805D+00 Coeff: -0.759D-03-0.141D-01-0.573D-02 0.216D+00 0.805D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=4.23D-06 DE=-2.59D-09 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239420114336 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420114336 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 8.75D-13 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.869D-02-0.106D-01-0.192D-01-0.277D-01 0.107D+01 Coeff: 0.563D-03-0.869D-02-0.106D-01-0.192D-01-0.277D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=6.45D-07 DE=-2.51D-10 OVMax= 1.92D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420114339 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420114339 IErMin= 7 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 8.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.160D-02-0.213D-02-0.740D-02-0.153D-01 0.227D+00 Coeff-Com: 0.800D+00 Coeff: 0.130D-03-0.160D-02-0.213D-02-0.740D-02-0.153D-01 0.227D+00 Coeff: 0.800D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=1.14D-07 DE=-2.90D-12 OVMax= 2.14D-07 SCF Done: E(RB+HF-LYP) = -248.239420114 A.U. after 7 cycles Convg = 0.8323D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906698411D+02 PE=-9.836241765494D+02 EE= 2.848162527576D+02 Leave Link 502 at Fri Oct 31 02:18:02 2008, MaxMem= 1009254400 cpu: 14.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:18:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.71D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.74D-03 Max=7.91D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.36D-03 Max=2.80D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.40D-04 Max=3.68D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.18D-04 Max=2.38D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.59D-05 Max=7.55D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.70D-05 Max=5.74D-04 LinEq1: Iter= 14 NonCon= 20 RMS=6.41D-06 Max=1.41D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.02D-06 Max=1.30D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.68D-07 Max=4.23D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.63D-08 Max=1.04D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.14D-08 Max=2.62D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.61D-09 Max=8.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 0.101554D-02 0.620945D+02 3 -0.474700D-05 -0.110698D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 0.727763D-03 0.634979D+02 3 -0.429541D-05 -0.123481D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 0.541123D-03 0.643209D+02 3 -0.399597D-05 -0.131699D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 0.236974D-03 0.655462D+02 3 -0.349301D-05 -0.145146D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.959410D-03 0.694234D+02 3 -0.121381D-05 -0.202508D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.209154D-02 0.722362D+02 3 0.182002D-05 -0.274080D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.361468D-02 0.752570D+02 3 0.996122D-05 -0.456665D-04 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02 0.101554D-02-0.474700D-05 2 0.101554D-02 0.620945D+02-0.110698D-04 3-0.474700D-05-0.110698D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.727763D-03-0.429541D-05 2 0.727763D-03 0.634979D+02-0.123481D-04 3-0.429541D-05-0.123481D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02 0.541123D-03-0.399597D-05 2 0.541123D-03 0.643209D+02-0.131699D-04 3-0.399597D-05-0.131699D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02 0.236974D-03-0.349301D-05 2 0.236974D-03 0.655462D+02-0.145146D-04 3-0.349301D-05-0.145146D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.959410D-03-0.121381D-05 2-0.959410D-03 0.694234D+02-0.202508D-04 3-0.121381D-05-0.202508D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.209154D-02 0.182002D-05 2-0.209154D-02 0.722362D+02-0.274080D-04 3 0.182002D-05-0.274080D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.361468D-02 0.996122D-05 2-0.361468D-02 0.752570D+02-0.456665D-04 3 0.996122D-05-0.456665D-04 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:18:13 2008, MaxMem= 1009254400 cpu: 166.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23621 -10.23610 -10.22467 -10.21583 Alpha occ. eigenvalues -- -10.21579 -0.95219 -0.81305 -0.77167 -0.63805 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43814 0.45220 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70495 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522828 0.522189 -0.044020 -0.033105 -0.044108 2 C 0.522828 5.408172 -0.228930 0.400252 0.335300 -0.039932 3 C 0.522189 -0.228930 5.407994 -0.040143 0.008819 0.400806 4 C -0.044020 0.400252 -0.040143 5.168523 -0.061199 -0.052755 5 H -0.033105 0.335300 0.008819 -0.061199 0.508154 -0.002113 6 C -0.044108 -0.039932 0.400806 -0.052755 -0.002113 5.167897 7 H -0.032923 0.008773 0.335304 -0.002106 0.000041 -0.061074 8 C -0.036461 -0.097960 -0.097944 0.533366 0.004770 0.532960 9 H 0.003455 -0.011758 0.001727 0.298377 0.003576 0.004900 10 H 0.003454 0.001721 -0.011770 0.004898 0.000006 0.298351 11 H -0.000298 0.003748 0.003748 -0.024952 -0.000082 -0.024964 7 8 9 10 11 1 N -0.032923 -0.036461 0.003455 0.003454 -0.000298 2 C 0.008773 -0.097960 -0.011758 0.001721 0.003748 3 C 0.335304 -0.097944 0.001727 -0.011770 0.003748 4 C -0.002106 0.533366 0.298377 0.004898 -0.024952 5 H 0.000041 0.004770 0.003576 0.000006 -0.000082 6 C -0.061074 0.532960 0.004900 0.298351 -0.024964 7 H 0.507862 0.004760 0.000006 0.003575 -0.000082 8 C 0.004760 5.029664 -0.014348 -0.014373 0.324410 9 H 0.000006 -0.014348 0.489190 -0.000077 -0.001722 10 H 0.003575 -0.014373 -0.000077 0.489248 -0.001723 11 H -0.000082 0.324410 -0.001722 -0.001723 0.488541 Mulliken atomic charges: 1 1 N -0.025375 2 C -0.302213 3 C -0.301799 4 C -0.180240 5 H 0.235833 6 C -0.179968 7 H 0.235864 8 C -0.168844 9 H 0.226675 10 H 0.226691 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025375 2 C -0.066380 3 C -0.065935 4 C 0.046434 5 H 0.000000 6 C 0.046723 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0022 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0022 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0239 YYY= -19.1913 ZZZ= 0.0000 XYY= -0.0147 XXY= 1.9539 XXZ= 0.0000 XZZ= -0.0026 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4647 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= -0.0327 XXXZ= -0.0001 YYYX= -0.0335 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0048 N-N= 2.038778338363D+02 E-N=-9.836241775078D+02 KE= 2.466906698411D+02 Exact polarizability: 67.196 0.001 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 -0.005 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:18:14 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:18:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778341886 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 Fri Oct 31 02:18:14 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:18:16 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:18:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:18:17 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419232175 DIIS: error= 7.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419232175 IErMin= 1 ErrMin= 7.17D-05 ErrMax= 7.17D-05 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=3.51D-04 OVMax= 4.08D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420004189 Delta-E= -0.000000772014 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420004189 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D+00 0.787D+00 Coeff: 0.213D+00 0.787D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.00D-04 DE=-7.72D-07 OVMax= 3.41D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419987432 Delta-E= 0.000000016757 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420004189 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.528D+00 0.495D+00 Coeff: -0.225D-01 0.528D+00 0.495D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.08D-04 DE= 1.68D-08 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420113062 Delta-E= -0.000000125630 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420113062 IErMin= 4 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.260D+00 0.263D+00 0.493D+00 Coeff: -0.154D-01 0.260D+00 0.263D+00 0.493D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.95D-05 DE=-1.26D-07 OVMax= 3.23D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420115653 Delta-E= -0.000000002591 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420115653 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-03-0.141D-01-0.573D-02 0.216D+00 0.805D+00 Coeff: -0.759D-03-0.141D-01-0.573D-02 0.216D+00 0.805D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=4.23D-06 DE=-2.59D-09 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239420115904 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420115904 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 8.75D-13 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.869D-02-0.106D-01-0.192D-01-0.277D-01 0.107D+01 Coeff: 0.563D-03-0.869D-02-0.106D-01-0.192D-01-0.277D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=6.45D-07 DE=-2.51D-10 OVMax= 1.92D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420115907 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420115907 IErMin= 7 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 3.33D-14 BMatP= 8.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.162D-02-0.215D-02-0.742D-02-0.154D-01 0.228D+00 Coeff-Com: 0.798D+00 Coeff: 0.131D-03-0.162D-02-0.215D-02-0.742D-02-0.154D-01 0.228D+00 Coeff: 0.798D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.15D-07 DE=-3.18D-12 OVMax= 2.15D-07 SCF Done: E(RB+HF-LYP) = -248.239420116 A.U. after 7 cycles Convg = 0.8347D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906698714D+02 PE=-9.836241772760D+02 EE= 2.848162531001D+02 Leave Link 502 at Fri Oct 31 02:18:18 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:18:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.70D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.69D-03 Max=7.77D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.36D-03 Max=2.79D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.40D-04 Max=3.68D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.18D-04 Max=2.38D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.59D-05 Max=7.55D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.70D-05 Max=5.70D-04 LinEq1: Iter= 14 NonCon= 20 RMS=6.40D-06 Max=1.42D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.03D-06 Max=1.29D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.76D-07 Max=4.40D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.71D-08 Max=1.04D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.14D-08 Max=2.83D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.77D-09 Max=8.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.111044D-02 0.620945D+02 3 -0.481276D-05 -0.109787D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.825769D-03 0.634979D+02 3 -0.437015D-05 -0.122510D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.641031D-03 0.643209D+02 3 -0.407602D-05 -0.130692D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.339853D-03 0.655462D+02 3 -0.358079D-05 -0.144080D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 0.845740D-03 0.694234D+02 3 -0.131760D-05 -0.201209D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 0.196819D-02 0.722362D+02 3 0.173875D-05 -0.272489D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 0.347831D-02 0.752570D+02 3 0.100960D-04 -0.454149D-04 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.111044D-02-0.481276D-05 2-0.111044D-02 0.620945D+02-0.109787D-04 3-0.481276D-05-0.109787D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.825769D-03-0.437015D-05 2-0.825769D-03 0.634979D+02-0.122510D-04 3-0.437015D-05-0.122510D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.641031D-03-0.407602D-05 2-0.641031D-03 0.643209D+02-0.130692D-04 3-0.407602D-05-0.130692D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.339853D-03-0.358079D-05 2-0.339853D-03 0.655462D+02-0.144080D-04 3-0.358079D-05-0.144080D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02 0.845740D-03-0.131760D-05 2 0.845740D-03 0.694234D+02-0.201209D-04 3-0.131760D-05-0.201209D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02 0.196819D-02 0.173875D-05 2 0.196819D-02 0.722362D+02-0.272489D-04 3 0.173875D-05-0.272489D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02 0.347831D-02 0.100960D-04 2 0.347831D-02 0.752570D+02-0.454149D-04 3 0.100960D-04-0.454149D-04 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:18:29 2008, MaxMem= 1009254400 cpu: 166.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23621 -10.23610 -10.22467 -10.21583 Alpha occ. eigenvalues -- -10.21579 -0.95219 -0.81305 -0.77167 -0.63805 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43814 0.45220 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70495 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522188 0.522828 -0.044108 -0.032923 -0.044020 2 C 0.522188 5.407994 -0.228930 0.400807 0.335304 -0.040143 3 C 0.522828 -0.228930 5.408171 -0.039932 0.008773 0.400252 4 C -0.044108 0.400807 -0.039932 5.167896 -0.061074 -0.052755 5 H -0.032923 0.335304 0.008773 -0.061074 0.507862 -0.002106 6 C -0.044020 -0.040143 0.400252 -0.052755 -0.002106 5.168523 7 H -0.033105 0.008819 0.335300 -0.002113 0.000041 -0.061199 8 C -0.036461 -0.097944 -0.097960 0.532959 0.004760 0.533366 9 H 0.003454 -0.011770 0.001721 0.298351 0.003575 0.004898 10 H 0.003455 0.001727 -0.011758 0.004900 0.000006 0.298377 11 H -0.000298 0.003748 0.003748 -0.024964 -0.000082 -0.024952 7 8 9 10 11 1 N -0.033105 -0.036461 0.003454 0.003455 -0.000298 2 C 0.008819 -0.097944 -0.011770 0.001727 0.003748 3 C 0.335300 -0.097960 0.001721 -0.011758 0.003748 4 C -0.002113 0.532959 0.298351 0.004900 -0.024964 5 H 0.000041 0.004760 0.003575 0.000006 -0.000082 6 C -0.061199 0.533366 0.004898 0.298377 -0.024952 7 H 0.508154 0.004770 0.000006 0.003576 -0.000082 8 C 0.004770 5.029664 -0.014373 -0.014348 0.324410 9 H 0.000006 -0.014373 0.489248 -0.000077 -0.001723 10 H 0.003576 -0.014348 -0.000077 0.489189 -0.001722 11 H -0.000082 0.324410 -0.001723 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025375 2 C -0.301800 3 C -0.302212 4 C -0.179967 5 H 0.235864 6 C -0.180240 7 H 0.235833 8 C -0.168844 9 H 0.226691 10 H 0.226675 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025375 2 C -0.065935 3 C -0.066380 4 C 0.046723 5 H 0.000000 6 C 0.046435 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= 0.0021 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= 0.0021 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0240 YYY= -19.1913 ZZZ= 0.0000 XYY= 0.0143 XXY= 1.9539 XXZ= 0.0000 XZZ= 0.0027 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4647 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0328 XXXZ= -0.0001 YYYX= 0.0325 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0048 N-N= 2.038778341886D+02 E-N=-9.836241782407D+02 KE= 2.466906698714D+02 Exact polarizability: 67.196 -0.001 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 0.005 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:18:30 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:18:30 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8552494502 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 Fri Oct 31 02:18:30 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:18:31 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:18:31 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:18:32 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420171642 DIIS: error= 4.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420171642 IErMin= 1 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=4.21D-04 OVMax= 2.99D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420631474 Delta-E= -0.000000459831 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420631474 IErMin= 1 ErrMin= 4.75D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D+00 0.684D+00 Coeff: 0.316D+00 0.684D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.20D-04 DE=-4.60D-07 OVMax= 2.61D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420617995 Delta-E= 0.000000013479 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420631474 IErMin= 1 ErrMin= 4.75D-05 ErrMax= 6.79D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.510D+00 0.502D+00 Coeff: -0.113D-01 0.510D+00 0.502D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=1.21D-04 DE= 1.35D-08 OVMax= 1.66D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420729381 Delta-E= -0.000000111386 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420729381 IErMin= 4 ErrMin= 8.82D-06 ErrMax= 8.82D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.192D+00 0.247D+00 0.578D+00 Coeff: -0.174D-01 0.192D+00 0.247D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=1.68D-05 DE=-1.11D-07 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420731951 Delta-E= -0.000000002570 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420731951 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-02 0.348D-01 0.694D-01 0.229D+00 0.673D+00 Coeff: -0.583D-02 0.348D-01 0.694D-01 0.229D+00 0.673D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.57D-06 DE=-2.57D-09 OVMax= 3.94D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420732050 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420732050 IErMin= 6 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.375D-02 0.197D-01 0.831D-01 0.373D+00 0.523D+00 Coeff: -0.172D-02 0.375D-02 0.197D-01 0.831D-01 0.373D+00 0.523D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=1.42D-06 DE=-9.89D-11 OVMax= 1.89D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420732068 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420732068 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-04-0.109D-02 0.130D-03 0.721D-02 0.456D-01 0.159D+00 Coeff-Com: 0.789D+00 Coeff: -0.424D-04-0.109D-02 0.130D-03 0.721D-02 0.456D-01 0.159D+00 Coeff: 0.789D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.64D-07 DE=-1.76D-11 OVMax= 6.22D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420732068 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420732068 IErMin= 8 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 6.15D-14 BMatP= 3.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-04-0.104D-02-0.103D-02 0.316D-03 0.113D-01 0.733D-01 Coeff-Com: 0.480D+00 0.437D+00 Coeff: 0.597D-04-0.104D-02-0.103D-02 0.316D-03 0.113D-01 0.733D-01 Coeff: 0.480D+00 0.437D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=6.49D-08 DE=-1.14D-13 OVMax= 1.09D-07 SCF Done: E(RB+HF-LYP) = -248.239420732 A.U. after 8 cycles Convg = 0.3788D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466884393713D+02 PE=-9.835773315560D+02 EE= 2.847942220024D+02 Leave Link 502 at Fri Oct 31 02:18:34 2008, MaxMem= 1009254400 cpu: 15.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:18:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.33D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.10D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.86D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-04 Max=2.07D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.47D-04 Max=4.14D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.64D-05 Max=5.71D-04 LinEq1: Iter= 12 NonCon= 21 RMS=8.80D-06 Max=2.58D-04 LinEq1: Iter= 13 NonCon= 19 RMS=3.67D-06 Max=1.05D-04 LinEq1: Iter= 14 NonCon= 14 RMS=6.22D-07 Max=9.08D-06 LinEq1: Iter= 15 NonCon= 10 RMS=2.56D-07 Max=5.41D-06 LinEq1: Iter= 16 NonCon= 8 RMS=8.56D-08 Max=2.01D-06 LinEq1: Iter= 17 NonCon= 3 RMS=2.99D-08 Max=9.61D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.36D-09 Max=5.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671957D+02 2 -0.472590D-04 0.621176D+02 3 -0.477639D-05 -0.109917D-04 0.230256D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 -0.488035D-04 0.635218D+02 3 -0.432817D-05 -0.122661D-04 0.232789D+02 Isotropic polarizability for W= 0.058042 51.86 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696914D+02 2 -0.497526D-04 0.643452D+02 3 -0.403071D-05 -0.130851D-04 0.234312D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710793D+02 2 -0.512349D-04 0.655713D+02 3 -0.353050D-05 -0.144256D-04 0.236659D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755619D+02 2 -0.566250D-04 0.694506D+02 3 -0.125568D-05 -0.201427D-04 0.245433D+02 Isotropic polarizability for W= 0.123144 56.52 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789369D+02 2 -0.614656D-04 0.722650D+02 3 0.178880D-05 -0.272656D-04 0.255158D+02 Isotropic polarizability for W= 0.140195 58.91 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827396D+02 2 -0.679885D-04 0.752876D+02 3 0.999467D-05 -0.453413D-04 0.278763D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671957D+02-0.472590D-04-0.477639D-05 2-0.472590D-04 0.621176D+02-0.109917D-04 3-0.477639D-05-0.109917D-04 0.230256D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02-0.488035D-04-0.432817D-05 2-0.488035D-04 0.635218D+02-0.122661D-04 3-0.432817D-05-0.122661D-04 0.232789D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696914D+02-0.497526D-04-0.403071D-05 2-0.497526D-04 0.643452D+02-0.130851D-04 3-0.403071D-05-0.130851D-04 0.234312D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710793D+02-0.512349D-04-0.353050D-05 2-0.512349D-04 0.655713D+02-0.144256D-04 3-0.353050D-05-0.144256D-04 0.236659D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755619D+02-0.566250D-04-0.125568D-05 2-0.566250D-04 0.694506D+02-0.201427D-04 3-0.125568D-05-0.201427D-04 0.245433D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789369D+02-0.614656D-04 0.178880D-05 2-0.614656D-04 0.722650D+02-0.272656D-04 3 0.178880D-05-0.272656D-04 0.255158D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827396D+02-0.679885D-04 0.999467D-05 2-0.679885D-04 0.752876D+02-0.453413D-04 3 0.999467D-05-0.453413D-04 0.278763D+02 Leave Link 1002 at Fri Oct 31 02:18:45 2008, MaxMem= 1009254400 cpu: 159.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33841 -10.23618 -10.23617 -10.22469 -10.21585 Alpha occ. eigenvalues -- -10.21582 -0.95200 -0.81307 -0.77162 -0.63796 Alpha occ. eigenvalues -- -0.63630 -0.53600 -0.48692 -0.48102 -0.44156 Alpha occ. eigenvalues -- -0.41213 -0.40098 -0.37445 -0.29401 -0.27346 Alpha occ. eigenvalues -- -0.25081 Alpha virt. eigenvalues -- -0.03712 -0.02601 0.11959 0.13649 0.14362 Alpha virt. eigenvalues -- 0.14796 0.17344 0.17601 0.21010 0.23336 Alpha virt. eigenvalues -- 0.26758 0.26801 0.28957 0.31177 0.34555 Alpha virt. eigenvalues -- 0.35215 0.36071 0.37813 0.40565 0.41501 Alpha virt. eigenvalues -- 0.43777 0.43794 0.45225 0.48530 0.50330 Alpha virt. eigenvalues -- 0.56565 0.61635 0.63993 0.66323 0.66981 Alpha virt. eigenvalues -- 0.70465 0.71319 0.90004 1.05015 1.06393 Alpha virt. eigenvalues -- 1.07300 1.09285 1.14272 1.18967 1.20947 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165311 0.522245 0.522245 -0.043934 -0.033091 -0.043934 2 C 0.522245 5.407786 -0.228456 0.400501 0.335373 -0.040115 3 C 0.522245 -0.228456 5.407786 -0.040115 0.008809 0.400501 4 C -0.043934 0.400501 -0.040115 5.167983 -0.061053 -0.052731 5 H -0.033091 0.335373 0.008809 -0.061053 0.507938 -0.002109 6 C -0.043934 -0.040115 0.400501 -0.052731 -0.002109 5.167983 7 H -0.033091 0.008809 0.335373 -0.002109 0.000041 -0.061053 8 C -0.036430 -0.097964 -0.097965 0.533126 0.004769 0.533126 9 H 0.003442 -0.011780 0.001722 0.298422 0.003565 0.004899 10 H 0.003442 0.001722 -0.011780 0.004899 0.000006 0.298422 11 H -0.000297 0.003744 0.003744 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033091 -0.036430 0.003442 0.003442 -0.000297 2 C 0.008809 -0.097964 -0.011780 0.001722 0.003744 3 C 0.335373 -0.097965 0.001722 -0.011780 0.003744 4 C -0.002109 0.533126 0.298422 0.004899 -0.024958 5 H 0.000041 0.004769 0.003565 0.000006 -0.000082 6 C -0.061053 0.533126 0.004899 0.298422 -0.024958 7 H 0.507939 0.004769 0.000006 0.003565 -0.000082 8 C 0.004769 5.029615 -0.014352 -0.014352 0.324408 9 H 0.000006 -0.014352 0.489167 -0.000077 -0.001722 10 H 0.003565 -0.014352 -0.000077 0.489167 -0.001722 11 H -0.000082 0.324408 -0.001722 -0.001722 0.488555 Mulliken atomic charges: 1 1 N -0.025910 2 C -0.301865 3 C -0.301865 4 C -0.180032 5 H 0.235835 6 C -0.180032 7 H 0.235835 8 C -0.168749 9 H 0.226706 10 H 0.226706 11 H 0.233371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025910 2 C -0.066030 3 C -0.066030 4 C 0.046674 5 H 0.000000 6 C 0.046674 7 H 0.000000 8 C 0.064622 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6799 Z= 0.0000 Tot= 2.6799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4115 YY= -36.8104 ZZ= -38.2021 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0631 YY= -2.3357 ZZ= -3.7274 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.2249 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9447 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3266 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4575 YYYY= -286.3639 ZZZZ= -42.0142 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6988 XXZZ= -59.4260 YYZZ= -57.7746 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038552494502D+02 E-N=-9.835773310944D+02 KE= 2.466884393713D+02 Exact polarizability: 67.196 0.000 62.118 0.000 0.000 23.026 Approx polarizability: 110.532 0.000 106.695 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:18:45 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:18:46 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.9003992084 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 Fri Oct 31 02:18:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:18:46 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:18:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:18:47 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419901658 DIIS: error= 4.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419901658 IErMin= 1 ErrMin= 4.76D-05 ErrMax= 4.76D-05 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=4.21D-04 OVMax= 2.99D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420362105 Delta-E= -0.000000460447 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420362105 IErMin= 1 ErrMin= 4.76D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D+00 0.684D+00 Coeff: 0.316D+00 0.684D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.20D-04 DE=-4.60D-07 OVMax= 2.60D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420348798 Delta-E= 0.000000013307 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420362105 IErMin= 1 ErrMin= 4.76D-05 ErrMax= 6.78D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.509D+00 0.502D+00 Coeff: -0.114D-01 0.509D+00 0.502D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=1.21D-04 DE= 1.33D-08 OVMax= 1.65D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420459871 Delta-E= -0.000000111073 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420459871 IErMin= 4 ErrMin= 8.80D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-01 0.192D+00 0.247D+00 0.578D+00 Coeff: -0.173D-01 0.192D+00 0.247D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=1.68D-05 DE=-1.11D-07 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420462431 Delta-E= -0.000000002559 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420462431 IErMin= 5 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.351D-01 0.698D-01 0.230D+00 0.671D+00 Coeff: -0.585D-02 0.351D-01 0.698D-01 0.230D+00 0.671D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.59D-06 DE=-2.56D-09 OVMax= 3.96D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420462531 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420462531 IErMin= 6 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.374D-02 0.197D-01 0.835D-01 0.372D+00 0.523D+00 Coeff: -0.172D-02 0.374D-02 0.197D-01 0.835D-01 0.372D+00 0.523D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=1.41D-06 DE=-1.00D-10 OVMax= 1.88D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420462548 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420462548 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 3.54D-13 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-04-0.109D-02 0.150D-03 0.731D-02 0.456D-01 0.158D+00 Coeff-Com: 0.791D+00 Coeff: -0.436D-04-0.109D-02 0.150D-03 0.731D-02 0.456D-01 0.158D+00 Coeff: 0.791D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.64D-07 DE=-1.76D-11 OVMax= 6.22D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420462549 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420462549 IErMin= 8 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 3.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-04-0.103D-02-0.102D-02 0.344D-03 0.113D-01 0.723D-01 Coeff-Com: 0.480D+00 0.438D+00 Coeff: 0.589D-04-0.103D-02-0.102D-02 0.344D-03 0.113D-01 0.723D-01 Coeff: 0.480D+00 0.438D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=6.49D-08 DE=-6.25D-13 OVMax= 1.08D-07 SCF Done: E(RB+HF-LYP) = -248.239420463 A.U. after 8 cycles Convg = 0.3780D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466928901594D+02 PE=-9.836709790082D+02 EE= 2.848382691778D+02 Leave Link 502 at Fri Oct 31 02:18:48 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:18:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.18D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.18D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.36D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.86D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-04 Max=2.04D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.45D-04 Max=4.09D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.62D-05 Max=5.67D-04 LinEq1: Iter= 12 NonCon= 21 RMS=8.89D-06 Max=2.66D-04 LinEq1: Iter= 13 NonCon= 19 RMS=3.71D-06 Max=1.04D-04 LinEq1: Iter= 14 NonCon= 14 RMS=6.20D-07 Max=9.06D-06 LinEq1: Iter= 15 NonCon= 10 RMS=2.63D-07 Max=5.56D-06 LinEq1: Iter= 16 NonCon= 8 RMS=8.69D-08 Max=2.00D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.02D-08 Max=9.90D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.39D-09 Max=5.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671972D+02 2 -0.476519D-04 0.620715D+02 3 -0.478327D-05 -0.110567D-04 0.230212D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687655D+02 2 -0.492048D-04 0.634741D+02 3 -0.433733D-05 -0.123333D-04 0.232744D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696906D+02 2 -0.501583D-04 0.642966D+02 3 -0.404129D-05 -0.131538D-04 0.234266D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710770D+02 2 -0.516465D-04 0.655213D+02 3 -0.354333D-05 -0.144967D-04 0.236613D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755530D+02 2 -0.570471D-04 0.693962D+02 3 -0.127557D-05 -0.202291D-04 0.245396D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789207D+02 2 -0.618834D-04 0.722075D+02 3 0.177055D-05 -0.273913D-04 0.255171D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827122D+02 2 -0.683831D-04 0.752265D+02 3 0.100635D-04 -0.457416D-04 0.279156D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671972D+02-0.476519D-04-0.478327D-05 2-0.476519D-04 0.620715D+02-0.110567D-04 3-0.478327D-05-0.110567D-04 0.230212D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687655D+02-0.492048D-04-0.433733D-05 2-0.492048D-04 0.634741D+02-0.123333D-04 3-0.433733D-05-0.123333D-04 0.232744D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696906D+02-0.501583D-04-0.404129D-05 2-0.501583D-04 0.642966D+02-0.131538D-04 3-0.404129D-05-0.131538D-04 0.234266D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710770D+02-0.516465D-04-0.354333D-05 2-0.516465D-04 0.655213D+02-0.144967D-04 3-0.354333D-05-0.144967D-04 0.236613D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755530D+02-0.570471D-04-0.127557D-05 2-0.570471D-04 0.693962D+02-0.202291D-04 3-0.127557D-05-0.202291D-04 0.245396D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789207D+02-0.618834D-04 0.177055D-05 2-0.618834D-04 0.722075D+02-0.273913D-04 3 0.177055D-05-0.273913D-04 0.255171D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827122D+02-0.683831D-04 0.100635D-04 2-0.683831D-04 0.752265D+02-0.457416D-04 3 0.100635D-04-0.457416D-04 0.279156D+02 Leave Link 1002 at Fri Oct 31 02:19:00 2008, MaxMem= 1009254400 cpu: 158.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33814 -10.23614 -10.23613 -10.22464 -10.21579 Alpha occ. eigenvalues -- -10.21577 -0.95238 -0.81303 -0.77172 -0.63812 Alpha occ. eigenvalues -- -0.63623 -0.53602 -0.48705 -0.48100 -0.44162 Alpha occ. eigenvalues -- -0.41215 -0.40114 -0.37460 -0.29406 -0.27347 Alpha occ. eigenvalues -- -0.25045 Alpha virt. eigenvalues -- -0.03693 -0.02602 0.11977 0.13661 0.14364 Alpha virt. eigenvalues -- 0.14803 0.17336 0.17599 0.21028 0.23342 Alpha virt. eigenvalues -- 0.26759 0.26811 0.28954 0.31164 0.34555 Alpha virt. eigenvalues -- 0.35209 0.36103 0.37819 0.40557 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43853 0.45213 0.48584 0.50338 Alpha virt. eigenvalues -- 0.56574 0.61638 0.63988 0.66339 0.67019 Alpha virt. eigenvalues -- 0.70524 0.71351 0.90020 1.05019 1.06384 Alpha virt. eigenvalues -- 1.07290 1.09287 1.14274 1.18972 1.20941 Alpha virt. eigenvalues -- 1.36781 1.44132 1.66458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163423 0.522770 0.522770 -0.044194 -0.032937 -0.044194 2 C 0.522770 5.408381 -0.229406 0.400558 0.335231 -0.039960 3 C 0.522770 -0.229406 5.408381 -0.039960 0.008783 0.400558 4 C -0.044194 0.400558 -0.039960 5.168435 -0.061220 -0.052780 5 H -0.032937 0.335231 0.008783 -0.061220 0.508077 -0.002110 6 C -0.044194 -0.039960 0.400558 -0.052780 -0.002110 5.168436 7 H -0.032937 0.008783 0.335231 -0.002110 0.000042 -0.061220 8 C -0.036492 -0.097939 -0.097940 0.533200 0.004762 0.533200 9 H 0.003466 -0.011749 0.001725 0.298306 0.003586 0.004898 10 H 0.003466 0.001725 -0.011749 0.004898 0.000006 0.298306 11 H -0.000299 0.003752 0.003752 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.032937 -0.036492 0.003466 0.003466 -0.000299 2 C 0.008783 -0.097939 -0.011749 0.001725 0.003752 3 C 0.335231 -0.097940 0.001725 -0.011749 0.003752 4 C -0.002110 0.533200 0.298306 0.004898 -0.024958 5 H 0.000042 0.004762 0.003586 0.000006 -0.000082 6 C -0.061220 0.533200 0.004898 0.298306 -0.024958 7 H 0.508078 0.004762 0.000006 0.003586 -0.000082 8 C 0.004762 5.029714 -0.014369 -0.014369 0.324412 9 H 0.000006 -0.014369 0.489271 -0.000076 -0.001723 10 H 0.003586 -0.014369 -0.000076 0.489270 -0.001723 11 H -0.000082 0.324412 -0.001723 -0.001723 0.488528 Mulliken atomic charges: 1 1 N -0.024842 2 C -0.302146 3 C -0.302146 4 C -0.180176 5 H 0.235862 6 C -0.180176 7 H 0.235862 8 C -0.168939 9 H 0.226660 10 H 0.226660 11 H 0.233381 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.024842 2 C -0.066284 3 C -0.066284 4 C 0.046483 5 H 0.000000 6 C 0.046484 7 H 0.000000 8 C 0.064442 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6764 Z= 0.0000 Tot= 2.6764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4120 YY= -36.8044 ZZ= -38.1971 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0592 YY= -2.3333 ZZ= -3.7260 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1577 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9632 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3436 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4718 YYYY= -286.1051 ZZZZ= -42.0038 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6724 XXZZ= -59.4211 YYZZ= -57.7374 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.039003992084D+02 E-N=-9.836709794725D+02 KE= 2.466928901594D+02 Exact polarizability: 67.197 0.000 62.071 0.000 0.000 23.021 Approx polarizability: 110.527 0.000 106.545 0.000 0.000 29.065 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:19:00 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:19:00 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778119599 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 Fri Oct 31 02:19:01 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:19:01 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:19:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:19:01 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420578713 DIIS: error= 6.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420578713 IErMin= 1 ErrMin= 6.69D-05 ErrMax= 6.69D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.99D-04 OVMax= 3.76D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421074179 Delta-E= -0.000000495467 Rises=F Damp=F DIIS: error= 9.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421074179 IErMin= 2 ErrMin= 9.85D-06 ErrMax= 9.85D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-01 0.109D+01 Coeff: -0.889D-01 0.109D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.82D-05 DE=-4.95D-07 OVMax= 3.73D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421081292 Delta-E= -0.000000007113 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421081292 IErMin= 3 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.135D+00 0.880D+00 Coeff: -0.145D-01 0.135D+00 0.880D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=4.63D-06 DE=-7.11D-09 OVMax= 1.30D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239421081460 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421081460 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 6.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-03-0.138D-01 0.836D-01 0.929D+00 Coeff: 0.898D-03-0.138D-01 0.836D-01 0.929D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.49D-08 MaxDP=8.21D-07 DE=-1.68D-10 OVMax= 1.63D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421081466 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421081466 IErMin= 5 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 2.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.143D-01 0.775D-02 0.484D+00 0.522D+00 Coeff: 0.117D-02-0.143D-01 0.775D-02 0.484D+00 0.522D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=4.51D-07 DE=-5.29D-12 OVMax= 8.89D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421081467 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421081467 IErMin= 6 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.633D-02-0.142D-01 0.804D-01 0.342D+00 0.597D+00 Coeff: 0.566D-03-0.633D-02-0.142D-01 0.804D-01 0.342D+00 0.597D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.00D-07 DE=-1.42D-12 OVMax= 3.17D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239421081468 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421081468 IErMin= 7 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.320D-02-0.875D-02 0.241D-01 0.184D+00 0.364D+00 Coeff-Com: 0.440D+00 Coeff: 0.291D-03-0.320D-02-0.875D-02 0.241D-01 0.184D+00 0.364D+00 Coeff: 0.440D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=6.55D-08 DE=-5.12D-13 OVMax= 6.10D-08 SCF Done: E(RB+HF-LYP) = -248.239421081 A.U. after 7 cycles Convg = 0.3091D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906619027D+02 PE=-9.836241290968D+02 EE= 2.848162341528D+02 Leave Link 502 at Fri Oct 31 02:19:03 2008, MaxMem= 1009254400 cpu: 13.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:19:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.06D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.34D-03 Max=1.22D-01 LinEq1: Iter= 8 NonCon= 21 RMS=2.16D-03 Max=7.05D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.67D-04 Max=9.19D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.31D-04 Max=6.47D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.31D-04 Max=3.26D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.71D-05 Max=4.61D-04 LinEq1: Iter= 13 NonCon= 19 RMS=5.03D-06 Max=8.00D-05 LinEq1: Iter= 14 NonCon= 17 RMS=6.29D-07 Max=1.13D-05 LinEq1: Iter= 15 NonCon= 14 RMS=3.01D-07 Max=1.00D-05 LinEq1: Iter= 16 NonCon= 8 RMS=1.16D-07 Max=2.29D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.63D-08 Max=1.01D-06 LinEq1: Iter= 18 NonCon= 0 RMS=8.08D-09 Max=9.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.474668D-04 0.620945D+02 3 -0.474058D-05 0.440847D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.490165D-04 0.634979D+02 3 -0.429411D-05 0.432301D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499685D-04 0.643209D+02 3 -0.399792D-05 0.424733D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.514550D-04 0.655463D+02 3 -0.350018D-05 0.409015D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.568567D-04 0.694234D+02 3 -0.123920D-05 0.301325D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.617042D-04 0.722363D+02 3 0.178495D-05 0.994558D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.682408D-04 0.752571D+02 3 0.995756D-05 -0.569424D-02 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.474668D-04-0.474058D-05 2-0.474668D-04 0.620945D+02 0.440847D-02 3-0.474058D-05 0.440847D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.490165D-04-0.429411D-05 2-0.490165D-04 0.634979D+02 0.432301D-02 3-0.429411D-05 0.432301D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499685D-04-0.399792D-05 2-0.499685D-04 0.643209D+02 0.424733D-02 3-0.399792D-05 0.424733D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.514550D-04-0.350018D-05 2-0.514550D-04 0.655463D+02 0.409015D-02 3-0.350018D-05 0.409015D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.568567D-04-0.123920D-05 2-0.568567D-04 0.694234D+02 0.301325D-02 3-0.123920D-05 0.301325D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.617042D-04 0.178495D-05 2-0.617042D-04 0.722363D+02 0.994558D-03 3 0.178495D-05 0.994558D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.682408D-04 0.995756D-05 2-0.682408D-04 0.752571D+02-0.569424D-02 3 0.995756D-05-0.569424D-02 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:19:14 2008, MaxMem= 1009254400 cpu: 160.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66330 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164367 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400530 0.335302 -0.040038 3 C 0.522508 -0.228929 5.408081 -0.040038 0.008796 0.400530 4 C -0.044064 0.400530 -0.040038 5.168209 -0.061136 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061136 0.508008 -0.002109 6 C -0.044064 -0.040038 0.400530 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061136 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011765 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011765 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011765 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011765 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061136 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489218 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025377 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025377 2 C -0.066156 3 C -0.066156 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0013 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0165 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0050 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= -0.0413 ZZZX= 0.0000 ZZZY= -0.0258 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0087 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778119599D+02 E-N=-9.836241288311D+02 KE= 2.466906619027D+02 Exact polarizability: 67.196 0.000 62.095 0.000 0.004 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 0.013 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:19:14 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:19:14 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778120378 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 Fri Oct 31 02:19:14 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:19:15 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:19:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:19:17 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420580708 DIIS: error= 6.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420580708 IErMin= 1 ErrMin= 6.69D-05 ErrMax= 6.69D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.99D-04 OVMax= 3.76D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421076174 Delta-E= -0.000000495466 Rises=F Damp=F DIIS: error= 9.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421076174 IErMin= 2 ErrMin= 9.85D-06 ErrMax= 9.85D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-01 0.109D+01 Coeff: -0.889D-01 0.109D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.82D-05 DE=-4.95D-07 OVMax= 3.73D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421083287 Delta-E= -0.000000007113 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421083287 IErMin= 3 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.135D+00 0.880D+00 Coeff: -0.145D-01 0.135D+00 0.880D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=4.63D-06 DE=-7.11D-09 OVMax= 1.30D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239421083455 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421083455 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 6.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-03-0.138D-01 0.835D-01 0.929D+00 Coeff: 0.900D-03-0.138D-01 0.835D-01 0.929D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=8.21D-07 DE=-1.68D-10 OVMax= 1.63D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421083460 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421083460 IErMin= 5 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 2.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.143D-01 0.768D-02 0.483D+00 0.522D+00 Coeff: 0.117D-02-0.143D-01 0.768D-02 0.483D+00 0.522D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=4.50D-07 DE=-5.51D-12 OVMax= 8.89D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421083462 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421083462 IErMin= 6 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-03-0.633D-02-0.142D-01 0.803D-01 0.343D+00 0.597D+00 Coeff: 0.566D-03-0.633D-02-0.142D-01 0.803D-01 0.343D+00 0.597D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.00D-07 DE=-1.76D-12 OVMax= 3.17D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239421083462 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421083462 IErMin= 7 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.320D-02-0.875D-02 0.241D-01 0.184D+00 0.364D+00 Coeff-Com: 0.440D+00 Coeff: 0.291D-03-0.320D-02-0.875D-02 0.241D-01 0.184D+00 0.364D+00 Coeff: 0.440D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=6.57D-08 DE=-5.68D-14 OVMax= 6.10D-08 SCF Done: E(RB+HF-LYP) = -248.239421083 A.U. after 7 cycles Convg = 0.3092D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906619119D+02 PE=-9.836241292618D+02 EE= 2.848162342287D+02 Leave Link 502 at Fri Oct 31 02:19:18 2008, MaxMem= 1009254400 cpu: 13.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:19:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.06D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.33D-03 Max=1.21D-01 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-03 Max=7.04D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.67D-04 Max=9.22D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.31D-04 Max=6.48D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.31D-04 Max=3.26D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.71D-05 Max=4.61D-04 LinEq1: Iter= 13 NonCon= 19 RMS=5.03D-06 Max=8.00D-05 LinEq1: Iter= 14 NonCon= 17 RMS=6.29D-07 Max=1.12D-05 LinEq1: Iter= 15 NonCon= 14 RMS=2.99D-07 Max=9.97D-06 LinEq1: Iter= 16 NonCon= 8 RMS=1.17D-07 Max=2.27D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.64D-08 Max=1.02D-06 LinEq1: Iter= 18 NonCon= 0 RMS=8.15D-09 Max=9.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.474439D-04 0.620945D+02 3 -0.481914D-05 -0.443051D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.489916D-04 0.634979D+02 3 -0.437144D-05 -0.434761D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499421D-04 0.643209D+02 3 -0.407404D-05 -0.427357D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.514260D-04 0.655463D+02 3 -0.357361D-05 -0.411907D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.568150D-04 0.694234D+02 3 -0.129206D-05 -0.305362D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.616442D-04 0.722363D+02 3 0.177441D-05 -0.104921D-02 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.681298D-04 0.752571D+02 3 0.100996D-04 0.560316D-02 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.474439D-04-0.481914D-05 2-0.474439D-04 0.620945D+02-0.443051D-02 3-0.481914D-05-0.443051D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.489916D-04-0.437144D-05 2-0.489916D-04 0.634979D+02-0.434761D-02 3-0.437144D-05-0.434761D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499421D-04-0.407404D-05 2-0.499421D-04 0.643209D+02-0.427357D-02 3-0.407404D-05-0.427357D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.514260D-04-0.357361D-05 2-0.514260D-04 0.655463D+02-0.411907D-02 3-0.357361D-05-0.411907D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.568150D-04-0.129206D-05 2-0.568150D-04 0.694234D+02-0.305362D-02 3-0.129206D-05-0.305362D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616442D-04 0.177441D-05 2-0.616442D-04 0.722363D+02-0.104921D-02 3 0.177441D-05-0.104921D-02 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.681298D-04 0.100996D-04 2-0.681298D-04 0.752571D+02 0.560316D-02 3 0.100996D-04 0.560316D-02 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:19:30 2008, MaxMem= 1009254400 cpu: 164.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66330 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164367 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400530 0.335302 -0.040038 3 C 0.522508 -0.228929 5.408081 -0.040038 0.008796 0.400530 4 C -0.044064 0.400530 -0.040038 5.168209 -0.061136 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061136 0.508008 -0.002109 6 C -0.044064 -0.040038 0.400530 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061136 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011765 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011765 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011765 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011765 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061136 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489218 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025377 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025377 2 C -0.066156 3 C -0.066156 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0013 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0165 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0050 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0131 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0413 ZZZX= 0.0000 ZZZY= 0.0258 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0087 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778120378D+02 E-N=-9.836241289941D+02 KE= 2.466906619119D+02 Exact polarizability: 67.196 0.000 62.095 0.000 -0.004 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 -0.013 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:19:30 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:19:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8626142095 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 Fri Oct 31 02:19:31 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:19:31 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:19:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:19:32 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419378171 DIIS: error= 4.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419378171 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=2.26D-04 OVMax= 2.61D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419906792 Delta-E= -0.000000528620 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419906792 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.44D-04 DE=-5.29D-07 OVMax= 2.77D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419870258 Delta-E= 0.000000036534 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419906792 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.539D+00 0.483D+00 Coeff: -0.221D-01 0.539D+00 0.483D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.42D-04 DE= 3.65D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420005129 Delta-E= -0.000000134871 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420005129 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.266D+00 0.265D+00 0.483D+00 Coeff: -0.140D-01 0.266D+00 0.265D+00 0.483D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=1.21D-05 DE=-1.35D-07 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420007087 Delta-E= -0.000000001959 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420007087 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02-0.592D-03 0.236D-01 0.246D+00 0.733D+00 Coeff: -0.204D-02-0.592D-03 0.236D-01 0.246D+00 0.733D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.62D-06 DE=-1.96D-09 OVMax= 6.34D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420007275 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420007275 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.744D-02-0.669D-02 0.544D-02 0.202D-01 0.988D+00 Coeff: 0.371D-03-0.744D-02-0.669D-02 0.544D-02 0.202D-01 0.988D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.49D-07 DE=-1.88D-10 OVMax= 1.30D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420007277 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420007277 IErMin= 7 ErrMin= 5.41D-08 ErrMax= 5.41D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 5.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.289D-02-0.338D-02-0.736D-02-0.170D-01 0.395D+00 Coeff-Com: 0.636D+00 Coeff: 0.206D-03-0.289D-02-0.338D-02-0.736D-02-0.170D-01 0.395D+00 Coeff: 0.636D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.01D-07 DE=-1.82D-12 OVMax= 3.72D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420007278 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420007278 IErMin= 8 ErrMin= 3.85D-08 ErrMax= 3.85D-08 EMaxC= 1.00D-01 BMatC= 4.67D-14 BMatP= 1.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.434D-03-0.828D-03-0.574D-02-0.132D-01 0.447D-01 Coeff-Com: 0.385D+00 0.591D+00 Coeff: 0.523D-04-0.434D-03-0.828D-03-0.574D-02-0.132D-01 0.447D-01 Coeff: 0.385D+00 0.591D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=8.55D-08 DE=-7.39D-13 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -248.239420007 A.U. after 8 cycles Convg = 0.5051D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466894990694D+02 PE=-9.835934116457D+02 EE= 2.848018783595D+02 Leave Link 502 at Fri Oct 31 02:19:33 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:19:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.38D-02 Max=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.66D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.64D-03 Max=6.32D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.92D-03 Max=5.30D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.16D-03 Max=3.26D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.35D-04 Max=3.68D-03 LinEq1: Iter= 11 NonCon= 21 RMS=7.55D-05 Max=1.18D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.55D-05 Max=8.69D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.95D-05 Max=5.47D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.54D-06 Max=1.60D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.79D-06 Max=3.91D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.63D-07 Max=4.97D-06 LinEq1: Iter= 17 NonCon= 4 RMS=4.96D-08 Max=1.08D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.31D-08 Max=3.80D-07 LinEq1: Iter= 19 NonCon= 1 RMS=5.29D-09 Max=1.51D-07 LinEq1: Iter= 20 NonCon= 0 RMS=8.03D-10 Max=7.66D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671975D+02 2 0.945278D-03 0.620954D+02 3 -0.479054D-05 -0.109928D-04 0.230249D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687669D+02 2 0.110224D-02 0.634993D+02 3 -0.434530D-05 -0.122670D-04 0.232784D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696928D+02 2 0.120799D-02 0.643225D+02 3 -0.404963D-05 -0.130863D-04 0.234307D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710804D+02 2 0.138638D-02 0.655483D+02 3 -0.355208D-05 -0.144275D-04 0.236657D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755614D+02 2 0.215273D-02 0.694269D+02 3 -0.128244D-05 -0.201566D-04 0.245454D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789343D+02 2 0.296357D-02 0.722409D+02 3 0.177646D-05 -0.273236D-04 0.255248D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827333D+02 2 0.417961D-02 0.752630D+02 3 0.101488D-04 -0.457087D-04 0.279303D+02 Isotropic polarizability for W= 0.154452 61.98 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671975D+02 0.945278D-03-0.479054D-05 2 0.945278D-03 0.620954D+02-0.109928D-04 3-0.479054D-05-0.109928D-04 0.230249D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687669D+02 0.110224D-02-0.434530D-05 2 0.110224D-02 0.634993D+02-0.122670D-04 3-0.434530D-05-0.122670D-04 0.232784D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696928D+02 0.120799D-02-0.404963D-05 2 0.120799D-02 0.643225D+02-0.130863D-04 3-0.404963D-05-0.130863D-04 0.234307D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710804D+02 0.138638D-02-0.355208D-05 2 0.138638D-02 0.655483D+02-0.144275D-04 3-0.355208D-05-0.144275D-04 0.236657D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755614D+02 0.215273D-02-0.128244D-05 2 0.215273D-02 0.694269D+02-0.201566D-04 3-0.128244D-05-0.201566D-04 0.245454D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789343D+02 0.296357D-02 0.177646D-05 2 0.296357D-02 0.722409D+02-0.273236D-04 3 0.177646D-05-0.273236D-04 0.255248D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827333D+02 0.417961D-02 0.101488D-04 2 0.417961D-02 0.752630D+02-0.457087D-04 3 0.101488D-04-0.457087D-04 0.279303D+02 Leave Link 1002 at Fri Oct 31 02:19:46 2008, MaxMem= 1009254400 cpu: 172.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95195 -0.81299 -0.77168 -0.63800 Alpha occ. eigenvalues -- -0.63628 -0.53603 -0.48692 -0.48106 -0.44165 Alpha occ. eigenvalues -- -0.41215 -0.40096 -0.37457 -0.29397 -0.27348 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03707 -0.02602 0.11962 0.13653 0.14366 Alpha virt. eigenvalues -- 0.14801 0.17343 0.17604 0.21013 0.23337 Alpha virt. eigenvalues -- 0.26753 0.26813 0.28956 0.31176 0.34556 Alpha virt. eigenvalues -- 0.35214 0.36083 0.37815 0.40558 0.41502 Alpha virt. eigenvalues -- 0.43792 0.43796 0.45214 0.48538 0.50329 Alpha virt. eigenvalues -- 0.56573 0.61639 0.63983 0.66326 0.66979 Alpha virt. eigenvalues -- 0.70473 0.71343 0.90012 1.05018 1.06400 Alpha virt. eigenvalues -- 1.07316 1.09297 1.14282 1.18985 1.20958 Alpha virt. eigenvalues -- 1.36769 1.44140 1.66450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165285 0.522347 0.522510 -0.044211 -0.032956 -0.044049 2 C 0.522347 5.407501 -0.228438 0.400798 0.335269 -0.040005 3 C 0.522510 -0.228438 5.407380 -0.039834 0.008770 0.400439 4 C -0.044211 0.400798 -0.039834 5.167672 -0.060967 -0.052824 5 H -0.032956 0.335269 0.008770 -0.060967 0.507354 -0.002103 6 C -0.044049 -0.040005 0.400439 -0.052824 -0.002103 5.168202 7 H -0.033039 0.008785 0.335329 -0.002108 0.000041 -0.061119 8 C -0.036501 -0.097831 -0.098018 0.533139 0.004741 0.533280 9 H 0.003467 -0.011765 0.001724 0.298224 0.003586 0.004903 10 H 0.003455 0.001725 -0.011775 0.004904 0.000006 0.298361 11 H -0.000298 0.003744 0.003753 -0.024949 -0.000082 -0.024962 7 8 9 10 11 1 N -0.033039 -0.036501 0.003467 0.003455 -0.000298 2 C 0.008785 -0.097831 -0.011765 0.001725 0.003744 3 C 0.335329 -0.098018 0.001724 -0.011775 0.003753 4 C -0.002108 0.533139 0.298224 0.004904 -0.024949 5 H 0.000041 0.004741 0.003586 0.000006 -0.000082 6 C -0.061119 0.533280 0.004903 0.298361 -0.024962 7 H 0.508005 0.004767 0.000006 0.003575 -0.000082 8 C 0.004767 5.029619 -0.014385 -0.014365 0.324403 9 H 0.000006 -0.014385 0.489468 -0.000077 -0.001723 10 H 0.003575 -0.014365 -0.000077 0.489239 -0.001720 11 H -0.000082 0.324403 -0.001723 -0.001720 0.488545 Mulliken atomic charges: 1 1 N -0.026009 2 C -0.302130 3 C -0.301841 4 C -0.179845 5 H 0.236342 6 C -0.180122 7 H 0.235840 8 C -0.168850 9 H 0.226571 10 H 0.226672 11 H 0.233371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.026009 2 C -0.065788 3 C -0.066001 4 C 0.046726 5 H 0.000000 6 C 0.046550 7 H 0.000000 8 C 0.064521 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= -2.6780 Z= 0.0000 Tot= 2.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4059 YY= -36.8078 ZZ= -38.2007 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0656 YY= -2.3363 ZZ= -3.7293 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= -19.1939 ZZZ= 0.0000 XYY= 0.0003 XXY= 1.9662 XXZ= 0.0000 XZZ= -0.0052 YZZ= 1.3338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4936 YYYY= -286.2390 ZZZZ= -42.0122 XXXY= 0.0183 XXXZ= -0.0001 YYYX= 0.0056 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6866 XXZZ= -59.4326 YYZZ= -57.7580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0025 N-N= 2.038626142095D+02 E-N=-9.835934115856D+02 KE= 2.466894990694D+02 Exact polarizability: 67.198 0.001 62.095 0.000 0.000 23.025 Approx polarizability: 110.554 0.021 106.637 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:19:46 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:19:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8930430846 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 Fri Oct 31 02:19:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:19:47 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:19:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:19:48 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419274442 DIIS: error= 4.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419274442 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.26D-04 OVMax= 2.62D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419803556 Delta-E= -0.000000529114 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419803556 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D+00 0.719D+00 Coeff: 0.281D+00 0.719D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.44D-04 DE=-5.29D-07 OVMax= 2.76D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419767540 Delta-E= 0.000000036016 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419803556 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 7.61D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.538D+00 0.484D+00 Coeff: -0.221D-01 0.538D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.42D-04 DE= 3.60D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419902095 Delta-E= -0.000000134555 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419902095 IErMin= 4 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.266D+00 0.266D+00 0.482D+00 Coeff: -0.140D-01 0.266D+00 0.266D+00 0.482D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=1.22D-05 DE=-1.35D-07 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419904065 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419904065 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02-0.619D-03 0.236D-01 0.245D+00 0.734D+00 Coeff: -0.204D-02-0.619D-03 0.236D-01 0.245D+00 0.734D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.64D-06 DE=-1.97D-09 OVMax= 6.34D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419904254 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419904254 IErMin= 6 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.743D-02-0.669D-02 0.552D-02 0.207D-01 0.988D+00 Coeff: 0.367D-03-0.743D-02-0.669D-02 0.552D-02 0.207D-01 0.988D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.49D-07 DE=-1.89D-10 OVMax= 1.33D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419904255 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419904255 IErMin= 7 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.300D-02-0.350D-02-0.717D-02-0.165D-01 0.414D+00 Coeff-Com: 0.616D+00 Coeff: 0.213D-03-0.300D-02-0.350D-02-0.717D-02-0.165D-01 0.414D+00 Coeff: 0.616D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.03D-07 DE=-1.76D-12 OVMax= 3.94D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419904255 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -248.239419904255 IErMin= 8 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.447D-03-0.847D-03-0.581D-02-0.134D-01 0.462D-01 Coeff-Com: 0.378D+00 0.596D+00 Coeff: 0.533D-04-0.447D-03-0.847D-03-0.581D-02-0.134D-01 0.462D-01 Coeff: 0.378D+00 0.596D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=8.68D-08 DE= 2.84D-13 OVMax= 1.80D-07 SCF Done: E(RB+HF-LYP) = -248.239419904 A.U. after 8 cycles Convg = 0.5277D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918350492D+02 PE=-9.836549131204D+02 EE= 2.848306150824D+02 Leave Link 502 at Fri Oct 31 02:19:49 2008, MaxMem= 1009254400 cpu: 15.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:19:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.18D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.36D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.35D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.65D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.65D-03 Max=6.40D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.93D-03 Max=5.33D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.16D-03 Max=3.27D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.35D-04 Max=3.68D-03 LinEq1: Iter= 11 NonCon= 21 RMS=7.42D-05 Max=1.17D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.51D-05 Max=8.66D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.92D-05 Max=5.30D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.42D-06 Max=1.58D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.77D-06 Max=3.83D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.59D-07 Max=4.90D-06 LinEq1: Iter= 17 NonCon= 4 RMS=4.90D-08 Max=1.06D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.26D-08 Max=3.53D-07 LinEq1: Iter= 19 NonCon= 1 RMS=5.06D-09 Max=1.49D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.98D-10 Max=7.65D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671954D+02 2 -0.103077D-02 0.620937D+02 3 -0.476914D-05 -0.110558D-04 0.230218D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687639D+02 2 -0.119123D-02 0.634966D+02 3 -0.432017D-05 -0.123324D-04 0.232749D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696892D+02 2 -0.129922D-02 0.643193D+02 3 -0.402230D-05 -0.131528D-04 0.234270D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710759D+02 2 -0.148128D-02 0.655443D+02 3 -0.352165D-05 -0.144950D-04 0.236615D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755536D+02 2 -0.226218D-02 0.694199D+02 3 -0.124886D-05 -0.202150D-04 0.245376D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789234D+02 2 -0.308714D-02 0.722316D+02 3 0.178275D-05 -0.273338D-04 0.255082D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827185D+02 2 -0.432269D-02 0.752510D+02 3 0.991135D-05 -0.453769D-04 0.278620D+02 Isotropic polarizability for W= 0.154452 61.94 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671954D+02-0.103077D-02-0.476914D-05 2-0.103077D-02 0.620937D+02-0.110558D-04 3-0.476914D-05-0.110558D-04 0.230218D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687639D+02-0.119123D-02-0.432017D-05 2-0.119123D-02 0.634966D+02-0.123324D-04 3-0.432017D-05-0.123324D-04 0.232749D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696892D+02-0.129922D-02-0.402230D-05 2-0.129922D-02 0.643193D+02-0.131528D-04 3-0.402230D-05-0.131528D-04 0.234270D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710759D+02-0.148128D-02-0.352165D-05 2-0.148128D-02 0.655443D+02-0.144950D-04 3-0.352165D-05-0.144950D-04 0.236615D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755536D+02-0.226218D-02-0.124886D-05 2-0.226218D-02 0.694199D+02-0.202150D-04 3-0.124886D-05-0.202150D-04 0.245376D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789234D+02-0.308714D-02 0.178275D-05 2-0.308714D-02 0.722316D+02-0.273338D-04 3 0.178275D-05-0.273338D-04 0.255082D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827185D+02-0.432269D-02 0.991135D-05 2-0.432269D-02 0.752510D+02-0.453769D-04 3 0.991135D-05-0.453769D-04 0.278620D+02 Leave Link 1002 at Fri Oct 31 02:20:01 2008, MaxMem= 1009254400 cpu: 172.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23615 -10.22466 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95242 -0.81311 -0.77166 -0.63809 Alpha occ. eigenvalues -- -0.63623 -0.53599 -0.48705 -0.48096 -0.44153 Alpha occ. eigenvalues -- -0.41213 -0.40116 -0.37448 -0.29410 -0.27346 Alpha occ. eigenvalues -- -0.25067 Alpha virt. eigenvalues -- -0.03698 -0.02601 0.11974 0.13657 0.14360 Alpha virt. eigenvalues -- 0.14799 0.17337 0.17596 0.21025 0.23341 Alpha virt. eigenvalues -- 0.26763 0.26798 0.28955 0.31165 0.34554 Alpha virt. eigenvalues -- 0.35210 0.36091 0.37817 0.40564 0.41500 Alpha virt. eigenvalues -- 0.43792 0.43838 0.45224 0.48576 0.50339 Alpha virt. eigenvalues -- 0.56566 0.61634 0.63998 0.66335 0.67021 Alpha virt. eigenvalues -- 0.70516 0.71327 0.90013 1.05016 1.06376 Alpha virt. eigenvalues -- 1.07275 1.09275 1.14265 1.18954 1.20930 Alpha virt. eigenvalues -- 1.36775 1.44137 1.66487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163447 0.522668 0.522507 -0.043917 -0.033071 -0.044078 2 C 0.522668 5.408668 -0.229423 0.400261 0.335334 -0.040070 3 C 0.522507 -0.229423 5.408785 -0.040241 0.008822 0.400620 4 C -0.043917 0.400261 -0.040241 5.168747 -0.061306 -0.052687 5 H -0.033071 0.335334 0.008822 -0.061306 0.508662 -0.002116 6 C -0.044078 -0.040070 0.400620 -0.052687 -0.002116 5.168218 7 H -0.032989 0.008807 0.335275 -0.002111 0.000041 -0.061154 8 C -0.036421 -0.098073 -0.097887 0.533185 0.004789 0.533045 9 H 0.003441 -0.011764 0.001723 0.298504 0.003565 0.004894 10 H 0.003454 0.001723 -0.011754 0.004893 0.000006 0.298368 11 H -0.000299 0.003752 0.003742 -0.024967 -0.000082 -0.024954 7 8 9 10 11 1 N -0.032989 -0.036421 0.003441 0.003454 -0.000299 2 C 0.008807 -0.098073 -0.011764 0.001723 0.003752 3 C 0.335275 -0.097887 0.001723 -0.011754 0.003742 4 C -0.002111 0.533185 0.298504 0.004893 -0.024967 5 H 0.000041 0.004789 0.003565 0.000006 -0.000082 6 C -0.061154 0.533045 0.004894 0.298368 -0.024954 7 H 0.508011 0.004764 0.000006 0.003576 -0.000082 8 C 0.004764 5.029710 -0.014337 -0.014356 0.324418 9 H 0.000006 -0.014337 0.488971 -0.000077 -0.001722 10 H 0.003576 -0.014356 -0.000077 0.489198 -0.001724 11 H -0.000082 0.324418 -0.001722 -0.001724 0.488538 Mulliken atomic charges: 1 1 N -0.024742 2 C -0.301883 3 C -0.302170 4 C -0.180363 5 H 0.235356 6 C -0.180086 7 H 0.235857 8 C -0.168838 9 H 0.226794 10 H 0.226694 11 H 0.233381 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.024742 2 C -0.066527 3 C -0.066313 4 C 0.046431 5 H 0.000000 6 C 0.046608 7 H 0.000000 8 C 0.064543 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= -2.6784 Z= 0.0000 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4176 YY= -36.8070 ZZ= -38.1985 XY= -0.0045 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0568 YY= -2.3327 ZZ= -3.7241 XY= -0.0045 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= -19.1887 ZZZ= 0.0000 XYY= -0.0007 XXY= 1.9416 XXZ= 0.0000 XZZ= 0.0052 YZZ= 1.3365 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4358 YYYY= -286.2299 ZZZZ= -42.0058 XXXY= -0.0182 XXXZ= -0.0001 YYYX= -0.0066 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6846 XXZZ= -59.4146 YYZZ= -57.7540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0025 N-N= 2.038930430846D+02 E-N=-9.836549132470D+02 KE= 2.466918350492D+02 Exact polarizability: 67.195 -0.001 62.094 0.000 0.000 23.022 Approx polarizability: 110.505 -0.021 106.603 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:20:02 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:20:02 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8708935286 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 Fri Oct 31 02:20:02 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:20:02 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:20:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:20:03 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419179000 DIIS: error= 4.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419179000 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.65D-04 OVMax= 4.14D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419768979 Delta-E= -0.000000589979 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419768979 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.95D-04 DE=-5.90D-07 OVMax= 2.70D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419764565 Delta-E= 0.000000004414 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419768979 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.505D+00 0.518D+00 Coeff: -0.225D-01 0.505D+00 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.17D-04 DE= 4.41D-09 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419893092 Delta-E= -0.000000128527 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419893092 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.263D+00 0.305D+00 0.450D+00 Coeff: -0.184D-01 0.263D+00 0.305D+00 0.450D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.35D-05 DE=-1.29D-07 OVMax= 3.59D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419896851 Delta-E= -0.000000003759 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419896851 IErMin= 5 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.143D-01 0.435D-01 0.180D+00 0.766D+00 Coeff: -0.386D-02 0.143D-01 0.435D-01 0.180D+00 0.766D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=4.18D-06 DE=-3.76D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239419897041 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419897041 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03-0.832D-02 0.623D-02 0.815D-01 0.454D+00 0.467D+00 Coeff: -0.938D-03-0.832D-02 0.623D-02 0.815D-01 0.454D+00 0.467D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.15D-06 DE=-1.90D-10 OVMax= 4.63D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419897084 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419897084 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.612D-02-0.697D-02-0.452D-03 0.249D-01 0.206D+00 Coeff-Com: 0.782D+00 Coeff: 0.354D-03-0.612D-02-0.697D-02-0.452D-03 0.249D-01 0.206D+00 Coeff: 0.782D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.59D-07 DE=-4.26D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419897087 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419897087 IErMin= 8 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.214D-02-0.329D-02-0.433D-02-0.133D-01 0.702D-01 Coeff-Com: 0.323D+00 0.630D+00 Coeff: 0.198D-03-0.214D-02-0.329D-02-0.433D-02-0.133D-01 0.702D-01 Coeff: 0.323D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.00D-09 MaxDP=1.20D-07 DE=-3.30D-12 OVMax= 2.35D-07 SCF Done: E(RB+HF-LYP) = -248.239419897 A.U. after 8 cycles Convg = 0.9001D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900956246D+02 PE=-9.836098226858D+02 EE= 2.848094136355D+02 Leave Link 502 at Fri Oct 31 02:20:05 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:20:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.18D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.18D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.57D-02 Max=3.98D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.71D-03 Max=6.47D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.16D-03 Max=5.79D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.29D-03 Max=3.71D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.38D-04 Max=3.72D-03 LinEq1: Iter= 11 NonCon= 21 RMS=8.28D-05 Max=1.11D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.85D-05 Max=8.44D-04 LinEq1: Iter= 13 NonCon= 20 RMS=2.27D-05 Max=4.50D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.55D-06 Max=1.78D-04 LinEq1: Iter= 15 NonCon= 12 RMS=2.34D-06 Max=5.35D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.82D-07 Max=5.87D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.98D-08 Max=8.90D-07 LinEq1: Iter= 18 NonCon= 2 RMS=1.01D-08 Max=3.21D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.27D-09 Max=1.05D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.44D-10 Max=6.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672027D+02 2 0.145359D-02 0.620943D+02 3 -0.477083D-05 -0.110649D-04 0.230212D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687721D+02 2 0.155575D-02 0.634984D+02 3 -0.432203D-05 -0.123430D-04 0.232743D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696981D+02 2 0.162219D-02 0.643218D+02 3 -0.402417D-05 -0.131644D-04 0.234264D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710858D+02 2 0.173171D-02 0.655480D+02 3 -0.352330D-05 -0.145085D-04 0.236610D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755670D+02 2 0.219260D-02 0.694282D+02 3 -0.124528D-05 -0.202389D-04 0.245381D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789400D+02 2 0.269485D-02 0.722440D+02 3 0.180603D-05 -0.273810D-04 0.255123D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827390D+02 2 0.350584D-02 0.752686D+02 3 0.100645D-04 -0.455806D-04 0.278916D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672027D+02 0.145359D-02-0.477083D-05 2 0.145359D-02 0.620943D+02-0.110649D-04 3-0.477083D-05-0.110649D-04 0.230212D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687721D+02 0.155575D-02-0.432203D-05 2 0.155575D-02 0.634984D+02-0.123430D-04 3-0.432203D-05-0.123430D-04 0.232743D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696981D+02 0.162219D-02-0.402417D-05 2 0.162219D-02 0.643218D+02-0.131644D-04 3-0.402417D-05-0.131644D-04 0.234264D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710858D+02 0.173171D-02-0.352330D-05 2 0.173171D-02 0.655480D+02-0.145085D-04 3-0.352330D-05-0.145085D-04 0.236610D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755670D+02 0.219260D-02-0.124528D-05 2 0.219260D-02 0.694282D+02-0.202389D-04 3-0.124528D-05-0.202389D-04 0.245381D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789400D+02 0.269485D-02 0.180603D-05 2 0.269485D-02 0.722440D+02-0.273810D-04 3 0.180603D-05-0.273810D-04 0.255123D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827390D+02 0.350584D-02 0.100645D-04 2 0.350584D-02 0.752686D+02-0.455806D-04 3 0.100645D-04-0.455806D-04 0.278916D+02 Leave Link 1002 at Fri Oct 31 02:20:16 2008, MaxMem= 1009254400 cpu: 170.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33824 -10.23619 -10.23615 -10.22465 -10.21585 Alpha occ. eigenvalues -- -10.21580 -0.95224 -0.81303 -0.77160 -0.63812 Alpha occ. eigenvalues -- -0.63618 -0.53600 -0.48698 -0.48108 -0.44155 Alpha occ. eigenvalues -- -0.41214 -0.40105 -0.37464 -0.29408 -0.27338 Alpha occ. eigenvalues -- -0.25055 Alpha virt. eigenvalues -- -0.03696 -0.02612 0.11965 0.13658 0.14365 Alpha virt. eigenvalues -- 0.14797 0.17341 0.17605 0.21020 0.23344 Alpha virt. eigenvalues -- 0.26758 0.26812 0.28958 0.31167 0.34559 Alpha virt. eigenvalues -- 0.35210 0.36074 0.37818 0.40562 0.41498 Alpha virt. eigenvalues -- 0.43793 0.43844 0.45197 0.48557 0.50327 Alpha virt. eigenvalues -- 0.56563 0.61625 0.63975 0.66332 0.67003 Alpha virt. eigenvalues -- 0.70482 0.71339 0.90014 1.05020 1.06383 Alpha virt. eigenvalues -- 1.07294 1.09287 1.14279 1.18984 1.20944 Alpha virt. eigenvalues -- 1.36777 1.44129 1.66461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163853 0.522587 0.522614 -0.044175 -0.032872 -0.044128 2 C 0.522587 5.408203 -0.229077 0.400519 0.335250 -0.040000 3 C 0.522614 -0.229077 5.407961 -0.040061 0.008782 0.400713 4 C -0.044175 0.400519 -0.040061 5.168760 -0.061183 -0.052723 5 H -0.032872 0.335250 0.008782 -0.061183 0.507789 -0.002109 6 C -0.044128 -0.040000 0.400713 -0.052723 -0.002109 5.168227 7 H -0.032993 0.008794 0.335287 -0.002110 0.000041 -0.061158 8 C -0.036379 -0.097852 -0.097946 0.533188 0.004761 0.532971 9 H 0.003456 -0.011792 0.001726 0.298296 0.003596 0.004898 10 H 0.003456 0.001722 -0.011765 0.004899 0.000006 0.298358 11 H -0.000300 0.003752 0.003749 -0.024977 -0.000082 -0.024959 7 8 9 10 11 1 N -0.032993 -0.036379 0.003456 0.003456 -0.000300 2 C 0.008794 -0.097852 -0.011792 0.001722 0.003752 3 C 0.335287 -0.097946 0.001726 -0.011765 0.003749 4 C -0.002110 0.533188 0.298296 0.004899 -0.024977 5 H 0.000041 0.004761 0.003596 0.000006 -0.000082 6 C -0.061158 0.532971 0.004898 0.298358 -0.024959 7 H 0.508039 0.004766 0.000006 0.003576 -0.000082 8 C 0.004766 5.029532 -0.014323 -0.014363 0.324424 9 H 0.000006 -0.014323 0.489336 -0.000077 -0.001721 10 H 0.003576 -0.014363 -0.000077 0.489229 -0.001722 11 H -0.000082 0.324424 -0.001721 -0.001722 0.488546 Mulliken atomic charges: 1 1 N -0.025118 2 C -0.302106 3 C -0.301983 4 C -0.180435 5 H 0.236021 6 C -0.180089 7 H 0.235833 8 C -0.168779 9 H 0.226599 10 H 0.226681 11 H 0.233374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025118 2 C -0.066084 3 C -0.066149 4 C 0.046164 5 H 0.000000 6 C 0.046592 7 H 0.000000 8 C 0.064595 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -2.6771 Z= 0.0000 Tot= 2.6771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4103 YY= -36.8071 ZZ= -38.2003 XY= 0.0037 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0622 YY= -2.3345 ZZ= -3.7277 XY= 0.0037 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0074 YYY= -19.2053 ZZZ= 0.0000 XYY= 0.0014 XXY= 1.9528 XXZ= 0.0000 XZZ= -0.0004 YZZ= 1.3321 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4493 YYYY= -286.2861 ZZZZ= -42.0121 XXXY= -0.0035 XXXZ= -0.0001 YYYX= -0.0061 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6905 XXZZ= -59.4245 YYZZ= -57.7627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 2.038708935286D+02 E-N=-9.836098180219D+02 KE= 2.466900956246D+02 Exact polarizability: 67.203 0.001 62.094 0.000 0.000 23.021 Approx polarizability: 110.559 0.009 106.617 0.000 0.000 29.064 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:20:17 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:20:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8847654199 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 Fri Oct 31 02:20:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4819. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:20:18 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:20:18 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:20:19 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419487610 DIIS: error= 4.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419487610 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.65D-04 OVMax= 4.15D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420077464 Delta-E= -0.000000589854 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420077464 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D+00 0.689D+00 Coeff: 0.311D+00 0.689D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.95D-04 DE=-5.90D-07 OVMax= 2.71D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420073324 Delta-E= 0.000000004140 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420077464 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.505D+00 0.518D+00 Coeff: -0.224D-01 0.505D+00 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.18D-04 DE= 4.14D-09 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420201866 Delta-E= -0.000000128542 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420201866 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.263D+00 0.306D+00 0.449D+00 Coeff: -0.184D-01 0.263D+00 0.306D+00 0.449D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.36D-05 DE=-1.29D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420205664 Delta-E= -0.000000003799 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420205664 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.146D-01 0.438D-01 0.179D+00 0.766D+00 Coeff: -0.387D-02 0.146D-01 0.438D-01 0.179D+00 0.766D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=4.18D-06 DE=-3.80D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239420205854 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420205854 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-03-0.835D-02 0.623D-02 0.810D-01 0.456D+00 0.467D+00 Coeff: -0.940D-03-0.835D-02 0.623D-02 0.810D-01 0.456D+00 0.467D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.17D-06 DE=-1.90D-10 OVMax= 4.65D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420205898 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420205898 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.611D-02-0.697D-02-0.420D-03 0.252D-01 0.204D+00 Coeff-Com: 0.784D+00 Coeff: 0.353D-03-0.611D-02-0.697D-02-0.420D-03 0.252D-01 0.204D+00 Coeff: 0.784D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.58D-07 DE=-4.41D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239420205902 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420205902 IErMin= 8 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.215D-02-0.330D-02-0.431D-02-0.133D-01 0.696D-01 Coeff-Com: 0.325D+00 0.628D+00 Coeff: 0.198D-03-0.215D-02-0.330D-02-0.431D-02-0.133D-01 0.696D-01 Coeff: 0.325D+00 0.628D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=1.20D-07 DE=-3.64D-12 OVMax= 2.36D-07 SCF Done: E(RB+HF-LYP) = -248.239420206 A.U. after 8 cycles Convg = 0.9041D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912398346D+02 PE=-9.836385110100D+02 EE= 2.848230855496D+02 Leave Link 502 at Fri Oct 31 02:20:21 2008, MaxMem= 1009254400 cpu: 17.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:20:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.53D-02 Max=3.90D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.24D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.14D-03 Max=5.76D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.26D-03 Max=3.63D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.36D-04 Max=3.67D-03 LinEq1: Iter= 11 NonCon= 21 RMS=8.18D-05 Max=1.10D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.78D-05 Max=8.31D-04 LinEq1: Iter= 13 NonCon= 20 RMS=2.26D-05 Max=4.48D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.52D-06 Max=1.77D-04 LinEq1: Iter= 15 NonCon= 12 RMS=2.33D-06 Max=5.33D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.81D-07 Max=5.84D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.95D-08 Max=8.94D-07 LinEq1: Iter= 18 NonCon= 2 RMS=9.73D-09 Max=3.07D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.15D-09 Max=1.05D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.37D-10 Max=6.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671902D+02 2 -0.155438D-02 0.620948D+02 3 -0.478887D-05 -0.109836D-04 0.230256D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687586D+02 2 -0.166163D-02 0.634975D+02 3 -0.434345D-05 -0.122563D-04 0.232790D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696838D+02 2 -0.173136D-02 0.643200D+02 3 -0.404780D-05 -0.130745D-04 0.234313D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710704D+02 2 -0.184625D-02 0.655446D+02 3 -0.355046D-05 -0.144140D-04 0.236662D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755479D+02 2 -0.232862D-02 0.694186D+02 3 -0.128605D-05 -0.201328D-04 0.245448D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789176D+02 2 -0.285191D-02 0.722286D+02 3 0.175295D-05 -0.272758D-04 0.255206D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827126D+02 2 -0.369222D-02 0.752455D+02 3 0.999174D-05 -0.454999D-04 0.279000D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671902D+02-0.155438D-02-0.478887D-05 2-0.155438D-02 0.620948D+02-0.109836D-04 3-0.478887D-05-0.109836D-04 0.230256D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687586D+02-0.166163D-02-0.434345D-05 2-0.166163D-02 0.634975D+02-0.122563D-04 3-0.434345D-05-0.122563D-04 0.232790D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696838D+02-0.173136D-02-0.404780D-05 2-0.173136D-02 0.643200D+02-0.130745D-04 3-0.404780D-05-0.130745D-04 0.234313D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710704D+02-0.184625D-02-0.355046D-05 2-0.184625D-02 0.655446D+02-0.144140D-04 3-0.355046D-05-0.144140D-04 0.236662D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755479D+02-0.232862D-02-0.128605D-05 2-0.232862D-02 0.694186D+02-0.201328D-04 3-0.128605D-05-0.201328D-04 0.245448D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789176D+02-0.285191D-02 0.175295D-05 2-0.285191D-02 0.722286D+02-0.272758D-04 3 0.175295D-05-0.272758D-04 0.255206D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827126D+02-0.369222D-02 0.999174D-05 2-0.369222D-02 0.752455D+02-0.454999D-04 3 0.999174D-05-0.454999D-04 0.279000D+02 Leave Link 1002 at Fri Oct 31 02:20:32 2008, MaxMem= 1009254400 cpu: 171.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33831 -10.23616 -10.23612 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21576 -0.95213 -0.81307 -0.77175 -0.63797 Alpha occ. eigenvalues -- -0.63634 -0.53602 -0.48699 -0.48094 -0.44163 Alpha occ. eigenvalues -- -0.41214 -0.40107 -0.37441 -0.29399 -0.27355 Alpha occ. eigenvalues -- -0.25071 Alpha virt. eigenvalues -- -0.03710 -0.02592 0.11971 0.13652 0.14361 Alpha virt. eigenvalues -- 0.14802 0.17340 0.17595 0.21017 0.23334 Alpha virt. eigenvalues -- 0.26758 0.26800 0.28953 0.31174 0.34551 Alpha virt. eigenvalues -- 0.35214 0.36100 0.37814 0.40560 0.41504 Alpha virt. eigenvalues -- 0.43786 0.43795 0.45241 0.48557 0.50341 Alpha virt. eigenvalues -- 0.56576 0.61648 0.64006 0.66329 0.66997 Alpha virt. eigenvalues -- 0.70507 0.71332 0.90011 1.05014 1.06393 Alpha virt. eigenvalues -- 1.07296 1.09285 1.14268 1.18955 1.20944 Alpha virt. eigenvalues -- 1.36767 1.44148 1.66476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164879 0.522429 0.522403 -0.043953 -0.033155 -0.043999 2 C 0.522429 5.407964 -0.228783 0.400539 0.335354 -0.040075 3 C 0.522403 -0.228783 5.408204 -0.040014 0.008810 0.400346 4 C -0.043953 0.400539 -0.040014 5.167661 -0.061091 -0.052788 5 H -0.033155 0.335354 0.008810 -0.061091 0.508226 -0.002110 6 C -0.043999 -0.040075 0.400346 -0.052788 -0.002110 5.168191 7 H -0.033035 0.008798 0.335317 -0.002109 0.000041 -0.061115 8 C -0.036543 -0.098052 -0.097958 0.533137 0.004769 0.533354 9 H 0.003452 -0.011737 0.001721 0.298432 0.003555 0.004899 10 H 0.003453 0.001726 -0.011764 0.004898 0.000006 0.298371 11 H -0.000297 0.003744 0.003747 -0.024938 -0.000083 -0.024956 7 8 9 10 11 1 N -0.033035 -0.036543 0.003452 0.003453 -0.000297 2 C 0.008798 -0.098052 -0.011737 0.001726 0.003744 3 C 0.335317 -0.097958 0.001721 -0.011764 0.003747 4 C -0.002109 0.533137 0.298432 0.004898 -0.024938 5 H 0.000041 0.004769 0.003555 0.000006 -0.000083 6 C -0.061115 0.533354 0.004899 0.298371 -0.024956 7 H 0.507977 0.004764 0.000006 0.003575 -0.000082 8 C 0.004764 5.029796 -0.014398 -0.014358 0.324397 9 H 0.000006 -0.014398 0.489103 -0.000077 -0.001723 10 H 0.003575 -0.014358 -0.000077 0.489208 -0.001722 11 H -0.000082 0.324397 -0.001723 -0.001722 0.488537 Mulliken atomic charges: 1 1 N -0.025634 2 C -0.301906 3 C -0.302028 4 C -0.179774 5 H 0.235677 6 C -0.180119 7 H 0.235863 8 C -0.168908 9 H 0.226766 10 H 0.226685 11 H 0.233378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025634 2 C -0.066230 3 C -0.066164 4 C 0.046993 5 H 0.000000 6 C 0.046566 7 H 0.000000 8 C 0.064469 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -2.6792 Z= 0.0000 Tot= 2.6792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4131 YY= -36.8077 ZZ= -38.1989 XY= -0.0038 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0601 YY= -2.3345 ZZ= -3.7256 XY= -0.0038 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0073 YYY= -19.1773 ZZZ= 0.0000 XYY= -0.0018 XXY= 1.9552 XXZ= 0.0000 XZZ= 0.0005 YZZ= 1.3382 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4799 YYYY= -286.1829 ZZZZ= -42.0059 XXXY= 0.0037 XXXZ= -0.0001 YYYX= 0.0052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6807 XXZZ= -59.4226 YYZZ= -57.7493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0023 N-N= 2.038847654199D+02 E-N=-9.836385156553D+02 KE= 2.466912398346D+02 Exact polarizability: 67.190 -0.002 62.095 0.000 0.000 23.026 Approx polarizability: 110.499 -0.009 106.623 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:20:33 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:20:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778122272 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 Fri Oct 31 02:20:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:20:34 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:20:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:20:34 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420524627 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420524627 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.71D-04 OVMax= 2.01D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420965699 Delta-E= -0.000000441072 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420965699 IErMin= 2 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.40D-05 DE=-4.41D-07 OVMax= 2.39D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420970393 Delta-E= -0.000000004694 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420970393 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.167D+00 0.849D+00 Coeff: -0.154D-01 0.167D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.90D-06 DE=-4.69D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420970497 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420970497 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.129D-01 0.991D-01 0.913D+00 Coeff: 0.696D-03-0.129D-01 0.991D-01 0.913D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=6.05D-07 DE=-1.04D-10 OVMax= 1.19D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420970500 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420970500 IErMin= 5 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 8.78D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-03-0.132D-01 0.282D-01 0.501D+00 0.484D+00 Coeff: 0.923D-03-0.132D-01 0.282D-01 0.501D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.34D-07 DE=-2.61D-12 OVMax= 5.11D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420970501 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420970501 IErMin= 6 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 8.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.393D-02-0.720D-02 0.366D-01 0.218D+00 0.756D+00 Coeff: 0.315D-03-0.393D-02-0.720D-02 0.366D-01 0.218D+00 0.756D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=8.78D-08 DE=-1.36D-12 OVMax= 1.46D-07 SCF Done: E(RB+HF-LYP) = -248.239420971 A.U. after 6 cycles Convg = 0.6897D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906616152D+02 PE=-9.836241296668D+02 EE= 2.848162348539D+02 Leave Link 502 at Fri Oct 31 02:20:35 2008, MaxMem= 1009254400 cpu: 12.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:20:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.85D-03 Max=6.74D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.51D-03 Max=4.57D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.20D-04 Max=1.22D-02 LinEq1: Iter= 10 NonCon= 21 RMS=2.36D-04 Max=6.64D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.33D-04 Max=3.17D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.13D-05 Max=7.61D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.25D-05 Max=4.30D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.42D-06 Max=5.12D-05 LinEq1: Iter= 15 NonCon= 14 RMS=6.12D-07 Max=1.05D-05 LinEq1: Iter= 16 NonCon= 9 RMS=4.80D-07 Max=6.75D-06 LinEq1: Iter= 17 NonCon= 7 RMS=6.68D-08 Max=7.88D-07 LinEq1: Iter= 18 NonCon= 3 RMS=1.32D-08 Max=1.75D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.72D-09 Max=2.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.377896D-04 0.620946D+02 3 0.515973D-02 0.627121D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.387649D-04 0.634979D+02 3 0.549645D-02 0.673657D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.393506D-04 0.643209D+02 3 0.570483D-02 0.702804D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.402451D-04 0.655463D+02 3 0.603277D-02 0.749269D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.432462D-04 0.694234D+02 3 0.727508D-02 0.932970D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.454540D-04 0.722363D+02 3 0.856880D-02 0.113880D-01 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.466523D-04 0.752570D+02 3 0.112923D-01 0.161227D-01 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.377896D-04 0.515973D-02 2-0.377896D-04 0.620946D+02 0.627121D-02 3 0.515973D-02 0.627121D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.387649D-04 0.549645D-02 2-0.387649D-04 0.634979D+02 0.673657D-02 3 0.549645D-02 0.673657D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.393506D-04 0.570483D-02 2-0.393506D-04 0.643209D+02 0.702804D-02 3 0.570483D-02 0.702804D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.402451D-04 0.603277D-02 2-0.402451D-04 0.655463D+02 0.749269D-02 3 0.603277D-02 0.749269D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.432462D-04 0.727508D-02 2-0.432462D-04 0.694234D+02 0.932970D-02 3 0.727508D-02 0.932970D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.454540D-04 0.856880D-02 2-0.454540D-04 0.722363D+02 0.113880D-01 3 0.856880D-02 0.113880D-01 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.466523D-04 0.112923D-01 2-0.466523D-04 0.752570D+02 0.161227D-01 3 0.112923D-01 0.161227D-01 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:20:47 2008, MaxMem= 1009254400 cpu: 167.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408080 -0.228929 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228929 5.408081 -0.040037 0.008796 0.400530 4 C -0.044064 0.400530 -0.040037 5.168210 -0.061136 -0.052756 5 H -0.033014 0.335302 0.008796 -0.061136 0.508009 -0.002109 6 C -0.044064 -0.040037 0.400530 -0.052756 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533162 0.004765 0.533163 9 H 0.003454 -0.011765 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011765 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533162 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302004 3 C -0.302005 4 C -0.180105 5 H 0.235848 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226682 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046578 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0003 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0014 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0014 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0177 XYY= -0.0002 XXY= 1.9539 XXZ= -0.0082 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0060 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0261 YYYX= -0.0005 YYYZ= -0.0136 ZZZX= -0.0211 ZZZY= -0.0132 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0072 YYXZ= -0.0088 ZZXY= 0.0000 N-N= 2.038778122272D+02 E-N=-9.836241288915D+02 KE= 2.466906616152D+02 Exact polarizability: 67.196 0.000 62.095 0.005 0.006 23.023 Approx polarizability: 110.529 0.000 106.620 0.015 0.014 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:20:47 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:20:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778122115 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 Fri Oct 31 02:20:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:20:48 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:20:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:20:49 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420524072 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420524072 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.71D-04 OVMax= 2.01D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420965144 Delta-E= -0.000000441072 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420965144 IErMin= 2 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.40D-05 DE=-4.41D-07 OVMax= 2.39D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420969838 Delta-E= -0.000000004694 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420969838 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.167D+00 0.849D+00 Coeff: -0.154D-01 0.167D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.90D-06 DE=-4.69D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420969943 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420969943 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-03-0.129D-01 0.991D-01 0.913D+00 Coeff: 0.695D-03-0.129D-01 0.991D-01 0.913D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=6.06D-07 DE=-1.05D-10 OVMax= 1.19D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420969946 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420969946 IErMin= 5 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 8.78D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-03-0.132D-01 0.282D-01 0.501D+00 0.484D+00 Coeff: 0.923D-03-0.132D-01 0.282D-01 0.501D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.35D-07 DE=-3.18D-12 OVMax= 5.12D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420969947 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420969947 IErMin= 6 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 6.40D-14 BMatP= 8.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.393D-02-0.720D-02 0.366D-01 0.218D+00 0.756D+00 Coeff: 0.315D-03-0.393D-02-0.720D-02 0.366D-01 0.218D+00 0.756D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=8.79D-08 DE=-8.53D-13 OVMax= 1.46D-07 SCF Done: E(RB+HF-LYP) = -248.239420970 A.U. after 6 cycles Convg = 0.6896D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906616147D+02 PE=-9.836241296316D+02 EE= 2.848162348356D+02 Leave Link 502 at Fri Oct 31 02:20:50 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:20:51 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.85D-03 Max=6.80D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.52D-03 Max=4.61D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.19D-04 Max=1.22D-02 LinEq1: Iter= 10 NonCon= 21 RMS=2.36D-04 Max=6.64D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.33D-04 Max=3.17D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.13D-05 Max=7.56D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.24D-05 Max=4.28D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.42D-06 Max=5.14D-05 LinEq1: Iter= 15 NonCon= 14 RMS=6.13D-07 Max=1.06D-05 LinEq1: Iter= 16 NonCon= 9 RMS=4.80D-07 Max=6.74D-06 LinEq1: Iter= 17 NonCon= 7 RMS=6.67D-08 Max=7.85D-07 LinEq1: Iter= 18 NonCon= 3 RMS=1.33D-08 Max=1.75D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.72D-09 Max=2.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.377759D-04 0.620946D+02 3 -0.516929D-02 -0.629326D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.387504D-04 0.634979D+02 3 -0.550511D-02 -0.676117D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.393357D-04 0.643209D+02 3 -0.571290D-02 -0.705428D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.402293D-04 0.655463D+02 3 -0.603985D-02 -0.752161D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.432271D-04 0.694234D+02 3 -0.727761D-02 -0.937007D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.454313D-04 0.722363D+02 3 -0.856524D-02 -0.114427D-01 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.466230D-04 0.752570D+02 3 -0.112722D-01 -0.162138D-01 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.377759D-04-0.516929D-02 2-0.377759D-04 0.620946D+02-0.629326D-02 3-0.516929D-02-0.629326D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.387504D-04-0.550511D-02 2-0.387504D-04 0.634979D+02-0.676117D-02 3-0.550511D-02-0.676117D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.393357D-04-0.571290D-02 2-0.393357D-04 0.643209D+02-0.705428D-02 3-0.571290D-02-0.705428D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.402293D-04-0.603985D-02 2-0.402293D-04 0.655463D+02-0.752161D-02 3-0.603985D-02-0.752161D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.432271D-04-0.727761D-02 2-0.432271D-04 0.694234D+02-0.937007D-02 3-0.727761D-02-0.937007D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.454313D-04-0.856524D-02 2-0.454313D-04 0.722363D+02-0.114427D-01 3-0.856524D-02-0.114427D-01 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.466230D-04-0.112722D-01 2-0.466230D-04 0.752570D+02-0.162138D-01 3-0.112722D-01-0.162138D-01 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:21:02 2008, MaxMem= 1009254400 cpu: 168.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408080 -0.228929 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228929 5.408081 -0.040037 0.008796 0.400530 4 C -0.044064 0.400530 -0.040037 5.168210 -0.061136 -0.052756 5 H -0.033014 0.335302 0.008796 -0.061136 0.508009 -0.002109 6 C -0.044064 -0.040037 0.400530 -0.052756 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533162 0.004765 0.533163 9 H 0.003454 -0.011765 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011765 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533162 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302004 3 C -0.302005 4 C -0.180105 5 H 0.235848 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226682 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066156 4 C 0.046578 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0003 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0014 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0014 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0176 XYY= -0.0002 XXY= 1.9539 XXZ= 0.0082 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0060 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0260 YYYX= -0.0005 YYYZ= 0.0136 ZZZX= 0.0211 ZZZY= 0.0132 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0072 YYXZ= 0.0088 ZZXY= 0.0000 N-N= 2.038778122115D+02 E-N=-9.836241288592D+02 KE= 2.466906616147D+02 Exact polarizability: 67.196 0.000 62.095 -0.005 -0.006 23.023 Approx polarizability: 110.529 0.000 106.620 -0.015 -0.014 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:21:02 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:21:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8930429631 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 Fri Oct 31 02:21:03 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:21:03 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:21:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:21:04 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419274049 DIIS: error= 4.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419274049 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.26D-04 OVMax= 2.62D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419803166 Delta-E= -0.000000529117 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419803166 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D+00 0.719D+00 Coeff: 0.281D+00 0.719D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.44D-04 DE=-5.29D-07 OVMax= 2.76D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419767151 Delta-E= 0.000000036015 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419803166 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 7.61D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.538D+00 0.484D+00 Coeff: -0.221D-01 0.538D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.42D-04 DE= 3.60D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419901706 Delta-E= -0.000000134555 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419901706 IErMin= 4 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.266D+00 0.266D+00 0.482D+00 Coeff: -0.140D-01 0.266D+00 0.266D+00 0.482D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=1.22D-05 DE=-1.35D-07 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419903677 Delta-E= -0.000000001971 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419903677 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02-0.619D-03 0.236D-01 0.245D+00 0.734D+00 Coeff: -0.204D-02-0.619D-03 0.236D-01 0.245D+00 0.734D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.64D-06 DE=-1.97D-09 OVMax= 6.34D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419903866 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419903866 IErMin= 6 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 5.10D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.743D-02-0.669D-02 0.552D-02 0.207D-01 0.988D+00 Coeff: 0.367D-03-0.743D-02-0.669D-02 0.552D-02 0.207D-01 0.988D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.49D-07 DE=-1.88D-10 OVMax= 1.33D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419903867 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419903867 IErMin= 7 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.300D-02-0.350D-02-0.717D-02-0.165D-01 0.414D+00 Coeff-Com: 0.616D+00 Coeff: 0.213D-03-0.300D-02-0.350D-02-0.717D-02-0.165D-01 0.414D+00 Coeff: 0.616D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.03D-07 DE=-1.88D-12 OVMax= 3.94D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419903868 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419903868 IErMin= 8 ErrMin= 4.19D-08 ErrMax= 4.19D-08 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-04-0.447D-03-0.847D-03-0.581D-02-0.134D-01 0.462D-01 Coeff-Com: 0.378D+00 0.596D+00 Coeff: 0.533D-04-0.447D-03-0.847D-03-0.581D-02-0.134D-01 0.462D-01 Coeff: 0.378D+00 0.596D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.28D-09 MaxDP=8.68D-08 DE=-3.98D-13 OVMax= 1.80D-07 SCF Done: E(RB+HF-LYP) = -248.239419904 A.U. after 8 cycles Convg = 0.5277D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918350379D+02 PE=-9.836549128658D+02 EE= 2.848306149609D+02 Leave Link 502 at Fri Oct 31 02:21:05 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:21:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.18D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.36D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.35D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.65D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.66D-03 Max=6.39D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.98D-03 Max=5.48D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.18D-03 Max=3.22D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.34D-04 Max=3.68D-03 LinEq1: Iter= 11 NonCon= 21 RMS=7.42D-05 Max=1.17D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.50D-05 Max=8.64D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.91D-05 Max=5.28D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.41D-06 Max=1.58D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.75D-06 Max=3.81D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.58D-07 Max=4.88D-06 LinEq1: Iter= 17 NonCon= 4 RMS=4.93D-08 Max=1.06D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.29D-08 Max=3.70D-07 LinEq1: Iter= 19 NonCon= 1 RMS=5.18D-09 Max=1.49D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.99D-10 Max=7.68D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671954D+02 2 0.935822D-03 0.620937D+02 3 -0.485827D-05 -0.109788D-04 0.230218D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687639D+02 2 0.109318D-02 0.634966D+02 3 -0.441620D-05 -0.122513D-04 0.232749D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696892D+02 2 0.119927D-02 0.643193D+02 3 -0.412253D-05 -0.130691D-04 0.234270D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710759D+02 2 0.137835D-02 0.655443D+02 3 -0.362824D-05 -0.144072D-04 0.236615D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755536D+02 2 0.214845D-02 0.694199D+02 3 -0.137372D-05 -0.201101D-04 0.245376D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789234D+02 2 0.296372D-02 0.722316D+02 3 0.165729D-05 -0.272066D-04 0.255082D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827185D+02 2 0.418624D-02 0.752510D+02 3 0.986991D-05 -0.451789D-04 0.278620D+02 Isotropic polarizability for W= 0.154452 61.94 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671954D+02 0.935822D-03-0.485827D-05 2 0.935822D-03 0.620937D+02-0.109788D-04 3-0.485827D-05-0.109788D-04 0.230218D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687639D+02 0.109318D-02-0.441620D-05 2 0.109318D-02 0.634966D+02-0.122513D-04 3-0.441620D-05-0.122513D-04 0.232749D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696892D+02 0.119927D-02-0.412253D-05 2 0.119927D-02 0.643193D+02-0.130691D-04 3-0.412253D-05-0.130691D-04 0.234270D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710759D+02 0.137835D-02-0.362824D-05 2 0.137835D-02 0.655443D+02-0.144072D-04 3-0.362824D-05-0.144072D-04 0.236615D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755536D+02 0.214845D-02-0.137372D-05 2 0.214845D-02 0.694199D+02-0.201101D-04 3-0.137372D-05-0.201101D-04 0.245376D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789234D+02 0.296372D-02 0.165729D-05 2 0.296372D-02 0.722316D+02-0.272066D-04 3 0.165729D-05-0.272066D-04 0.255082D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827185D+02 0.418624D-02 0.986991D-05 2 0.418624D-02 0.752510D+02-0.451789D-04 3 0.986991D-05-0.451789D-04 0.278620D+02 Leave Link 1002 at Fri Oct 31 02:21:17 2008, MaxMem= 1009254400 cpu: 172.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23615 -10.22466 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95242 -0.81311 -0.77166 -0.63809 Alpha occ. eigenvalues -- -0.63623 -0.53599 -0.48705 -0.48096 -0.44153 Alpha occ. eigenvalues -- -0.41213 -0.40116 -0.37448 -0.29410 -0.27346 Alpha occ. eigenvalues -- -0.25067 Alpha virt. eigenvalues -- -0.03698 -0.02601 0.11974 0.13657 0.14360 Alpha virt. eigenvalues -- 0.14799 0.17337 0.17596 0.21025 0.23341 Alpha virt. eigenvalues -- 0.26763 0.26798 0.28955 0.31165 0.34554 Alpha virt. eigenvalues -- 0.35210 0.36091 0.37817 0.40564 0.41500 Alpha virt. eigenvalues -- 0.43792 0.43838 0.45224 0.48576 0.50339 Alpha virt. eigenvalues -- 0.56566 0.61634 0.63998 0.66335 0.67021 Alpha virt. eigenvalues -- 0.70516 0.71327 0.90013 1.05016 1.06376 Alpha virt. eigenvalues -- 1.07275 1.09275 1.14265 1.18954 1.20930 Alpha virt. eigenvalues -- 1.36775 1.44137 1.66487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163447 0.522507 0.522668 -0.044078 -0.032989 -0.043917 2 C 0.522507 5.408786 -0.229423 0.400620 0.335275 -0.040241 3 C 0.522668 -0.229423 5.408668 -0.040070 0.008807 0.400261 4 C -0.044078 0.400620 -0.040070 5.168218 -0.061154 -0.052687 5 H -0.032989 0.335275 0.008807 -0.061154 0.508011 -0.002111 6 C -0.043917 -0.040241 0.400261 -0.052687 -0.002111 5.168748 7 H -0.033071 0.008822 0.335334 -0.002116 0.000041 -0.061306 8 C -0.036421 -0.097886 -0.098074 0.533045 0.004764 0.533185 9 H 0.003454 -0.011754 0.001723 0.298367 0.003576 0.004893 10 H 0.003441 0.001723 -0.011764 0.004894 0.000006 0.298504 11 H -0.000299 0.003742 0.003752 -0.024954 -0.000082 -0.024967 7 8 9 10 11 1 N -0.033071 -0.036421 0.003454 0.003441 -0.000299 2 C 0.008822 -0.097886 -0.011754 0.001723 0.003742 3 C 0.335334 -0.098074 0.001723 -0.011764 0.003752 4 C -0.002116 0.533045 0.298367 0.004894 -0.024954 5 H 0.000041 0.004764 0.003576 0.000006 -0.000082 6 C -0.061306 0.533185 0.004893 0.298504 -0.024967 7 H 0.508662 0.004789 0.000006 0.003565 -0.000082 8 C 0.004789 5.029710 -0.014356 -0.014337 0.324418 9 H 0.000006 -0.014356 0.489198 -0.000077 -0.001724 10 H 0.003565 -0.014337 -0.000077 0.488970 -0.001722 11 H -0.000082 0.324418 -0.001724 -0.001722 0.488538 Mulliken atomic charges: 1 1 N -0.024742 2 C -0.302171 3 C -0.301883 4 C -0.180086 5 H 0.235857 6 C -0.180363 7 H 0.235356 8 C -0.168838 9 H 0.226693 10 H 0.226795 11 H 0.233381 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.024742 2 C -0.066313 3 C -0.066527 4 C 0.046607 5 H 0.000000 6 C 0.046432 7 H 0.000000 8 C 0.064543 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= -2.6784 Z= 0.0000 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4176 YY= -36.8070 ZZ= -38.1985 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0568 YY= -2.3327 ZZ= -3.7241 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0052 YYY= -19.1887 ZZZ= 0.0000 XYY= 0.0004 XXY= 1.9416 XXZ= 0.0000 XZZ= -0.0052 YZZ= 1.3365 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4358 YYYY= -286.2299 ZZZZ= -42.0058 XXXY= 0.0184 XXXZ= -0.0001 YYYX= 0.0056 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6846 XXZZ= -59.4146 YYZZ= -57.7540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0025 N-N= 2.038930429631D+02 E-N=-9.836549129922D+02 KE= 2.466918350379D+02 Exact polarizability: 67.195 0.001 62.094 0.000 0.000 23.022 Approx polarizability: 110.505 0.021 106.603 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:21:17 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:21:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8626143312 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 Fri Oct 31 02:21:18 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:21:18 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:21:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:21:19 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419378570 DIIS: error= 4.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419378570 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=2.26D-04 OVMax= 2.61D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419907193 Delta-E= -0.000000528622 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419907193 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D+00 0.720D+00 Coeff: 0.280D+00 0.720D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.44D-04 DE=-5.29D-07 OVMax= 2.77D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419870660 Delta-E= 0.000000036533 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419907193 IErMin= 1 ErrMin= 4.01D-05 ErrMax= 7.62D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-01 0.539D+00 0.483D+00 Coeff: -0.221D-01 0.539D+00 0.483D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.42D-04 DE= 3.65D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420005532 Delta-E= -0.000000134872 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420005532 IErMin= 4 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.266D+00 0.265D+00 0.483D+00 Coeff: -0.140D-01 0.266D+00 0.265D+00 0.483D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=1.21D-05 DE=-1.35D-07 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420007491 Delta-E= -0.000000001958 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420007491 IErMin= 5 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02-0.593D-03 0.236D-01 0.246D+00 0.733D+00 Coeff: -0.204D-02-0.593D-03 0.236D-01 0.246D+00 0.733D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.62D-06 DE=-1.96D-09 OVMax= 6.34D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420007679 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420007679 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.744D-02-0.669D-02 0.544D-02 0.202D-01 0.988D+00 Coeff: 0.371D-03-0.744D-02-0.669D-02 0.544D-02 0.202D-01 0.988D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.49D-07 DE=-1.88D-10 OVMax= 1.30D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420007681 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420007681 IErMin= 7 ErrMin= 5.41D-08 ErrMax= 5.41D-08 EMaxC= 1.00D-01 BMatC= 1.37D-13 BMatP= 5.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.288D-02-0.338D-02-0.736D-02-0.170D-01 0.395D+00 Coeff-Com: 0.636D+00 Coeff: 0.206D-03-0.288D-02-0.338D-02-0.736D-02-0.170D-01 0.395D+00 Coeff: 0.636D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.01D-07 DE=-1.71D-12 OVMax= 3.72D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420007681 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420007681 IErMin= 8 ErrMin= 3.85D-08 ErrMax= 3.85D-08 EMaxC= 1.00D-01 BMatC= 4.67D-14 BMatP= 1.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.434D-03-0.828D-03-0.574D-02-0.132D-01 0.447D-01 Coeff-Com: 0.385D+00 0.591D+00 Coeff: 0.523D-04-0.434D-03-0.828D-03-0.574D-02-0.132D-01 0.447D-01 Coeff: 0.385D+00 0.591D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.05D-09 MaxDP=8.56D-08 DE=-2.84D-13 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -248.239420008 A.U. after 8 cycles Convg = 0.5050D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466894990807D+02 PE=-9.835934119008D+02 EE= 2.848018784812D+02 Leave Link 502 at Fri Oct 31 02:21:21 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:21:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.38D-02 Max=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.66D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.64D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.88D-03 Max=5.15D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.14D-03 Max=3.31D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.35D-04 Max=3.68D-03 LinEq1: Iter= 11 NonCon= 21 RMS=7.55D-05 Max=1.18D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.55D-05 Max=8.71D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.96D-05 Max=5.49D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.55D-06 Max=1.60D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.80D-06 Max=3.93D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.64D-07 Max=5.00D-06 LinEq1: Iter= 17 NonCon= 4 RMS=4.93D-08 Max=1.08D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.28D-08 Max=3.64D-07 LinEq1: Iter= 19 NonCon= 1 RMS=5.16D-09 Max=1.51D-07 LinEq1: Iter= 20 NonCon= 0 RMS=8.02D-10 Max=7.66D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671975D+02 2 -0.104016D-02 0.620954D+02 3 -0.470141D-05 -0.110697D-04 0.230249D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687669D+02 2 -0.120021D-02 0.634993D+02 3 -0.424926D-05 -0.123481D-04 0.232784D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696928D+02 2 -0.130786D-02 0.643225D+02 3 -0.394938D-05 -0.131700D-04 0.234307D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710804D+02 2 -0.148922D-02 0.655483D+02 3 -0.344549D-05 -0.145154D-04 0.236657D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755614D+02 2 -0.226635D-02 0.694269D+02 3 -0.115766D-05 -0.202615D-04 0.245454D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789343D+02 2 -0.308685D-02 0.722409D+02 3 0.190150D-05 -0.274510D-04 0.255248D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827333D+02 2 -0.431590D-02 0.752630D+02 3 0.101867D-04 -0.459082D-04 0.279303D+02 Isotropic polarizability for W= 0.154452 61.98 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671975D+02-0.104016D-02-0.470141D-05 2-0.104016D-02 0.620954D+02-0.110697D-04 3-0.470141D-05-0.110697D-04 0.230249D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687669D+02-0.120021D-02-0.424926D-05 2-0.120021D-02 0.634993D+02-0.123481D-04 3-0.424926D-05-0.123481D-04 0.232784D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696928D+02-0.130786D-02-0.394938D-05 2-0.130786D-02 0.643225D+02-0.131700D-04 3-0.394938D-05-0.131700D-04 0.234307D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710804D+02-0.148922D-02-0.344549D-05 2-0.148922D-02 0.655483D+02-0.145154D-04 3-0.344549D-05-0.145154D-04 0.236657D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755614D+02-0.226635D-02-0.115766D-05 2-0.226635D-02 0.694269D+02-0.202615D-04 3-0.115766D-05-0.202615D-04 0.245454D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789343D+02-0.308685D-02 0.190150D-05 2-0.308685D-02 0.722409D+02-0.274510D-04 3 0.190150D-05-0.274510D-04 0.255248D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827333D+02-0.431590D-02 0.101867D-04 2-0.431590D-02 0.752630D+02-0.459082D-04 3 0.101867D-04-0.459082D-04 0.279303D+02 Leave Link 1002 at Fri Oct 31 02:21:32 2008, MaxMem= 1009254400 cpu: 170.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95195 -0.81299 -0.77168 -0.63800 Alpha occ. eigenvalues -- -0.63628 -0.53603 -0.48692 -0.48106 -0.44165 Alpha occ. eigenvalues -- -0.41215 -0.40096 -0.37457 -0.29397 -0.27348 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03707 -0.02602 0.11962 0.13653 0.14366 Alpha virt. eigenvalues -- 0.14801 0.17343 0.17604 0.21013 0.23337 Alpha virt. eigenvalues -- 0.26753 0.26813 0.28956 0.31176 0.34556 Alpha virt. eigenvalues -- 0.35214 0.36083 0.37815 0.40558 0.41502 Alpha virt. eigenvalues -- 0.43792 0.43796 0.45214 0.48538 0.50329 Alpha virt. eigenvalues -- 0.56573 0.61639 0.63983 0.66326 0.66979 Alpha virt. eigenvalues -- 0.70473 0.71343 0.90012 1.05018 1.06400 Alpha virt. eigenvalues -- 1.07316 1.09297 1.14282 1.18985 1.20958 Alpha virt. eigenvalues -- 1.36769 1.44140 1.66450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165285 0.522510 0.522347 -0.044049 -0.033039 -0.044211 2 C 0.522510 5.407381 -0.228438 0.400439 0.335329 -0.039834 3 C 0.522347 -0.228438 5.407501 -0.040005 0.008785 0.400798 4 C -0.044049 0.400439 -0.040005 5.168202 -0.061119 -0.052824 5 H -0.033039 0.335329 0.008785 -0.061119 0.508005 -0.002108 6 C -0.044211 -0.039834 0.400798 -0.052824 -0.002108 5.167672 7 H -0.032956 0.008770 0.335269 -0.002103 0.000041 -0.060967 8 C -0.036501 -0.098018 -0.097831 0.533280 0.004767 0.533139 9 H 0.003455 -0.011775 0.001725 0.298361 0.003575 0.004904 10 H 0.003467 0.001724 -0.011765 0.004903 0.000006 0.298225 11 H -0.000298 0.003753 0.003744 -0.024962 -0.000082 -0.024949 7 8 9 10 11 1 N -0.032956 -0.036501 0.003455 0.003467 -0.000298 2 C 0.008770 -0.098018 -0.011775 0.001724 0.003753 3 C 0.335269 -0.097831 0.001725 -0.011765 0.003744 4 C -0.002103 0.533280 0.298361 0.004903 -0.024962 5 H 0.000041 0.004767 0.003575 0.000006 -0.000082 6 C -0.060967 0.533139 0.004904 0.298225 -0.024949 7 H 0.507354 0.004741 0.000006 0.003586 -0.000082 8 C 0.004741 5.029619 -0.014365 -0.014385 0.324403 9 H 0.000006 -0.014365 0.489240 -0.000077 -0.001720 10 H 0.003586 -0.014385 -0.000077 0.489467 -0.001723 11 H -0.000082 0.324403 -0.001720 -0.001723 0.488545 Mulliken atomic charges: 1 1 N -0.026009 2 C -0.301841 3 C -0.302129 4 C -0.180122 5 H 0.235841 6 C -0.179845 7 H 0.236341 8 C -0.168850 9 H 0.226672 10 H 0.226571 11 H 0.233371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.026009 2 C -0.066001 3 C -0.065788 4 C 0.046550 5 H 0.000000 6 C 0.046726 7 H 0.000000 8 C 0.064521 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= -2.6780 Z= 0.0000 Tot= 2.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4059 YY= -36.8078 ZZ= -38.2007 XY= -0.0044 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0656 YY= -2.3363 ZZ= -3.7293 XY= -0.0044 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= -19.1939 ZZZ= 0.0000 XYY= -0.0007 XXY= 1.9662 XXZ= 0.0000 XZZ= 0.0053 YZZ= 1.3338 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4936 YYYY= -286.2390 ZZZZ= -42.0122 XXXY= -0.0182 XXXZ= -0.0001 YYYX= -0.0065 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6866 XXZZ= -59.4326 YYZZ= -57.7580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0025 N-N= 2.038626143312D+02 E-N=-9.835934118409D+02 KE= 2.466894990807D+02 Exact polarizability: 67.198 -0.001 62.095 0.000 0.000 23.025 Approx polarizability: 110.554 -0.021 106.637 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:21:33 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:21:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8708932727 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 Fri Oct 31 02:21:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:21:34 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:21:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:21:34 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419180055 DIIS: error= 4.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419180055 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.65D-04 OVMax= 4.14D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419770030 Delta-E= -0.000000589976 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419770030 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D+00 0.690D+00 Coeff: 0.310D+00 0.690D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.95D-04 DE=-5.90D-07 OVMax= 2.70D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419765614 Delta-E= 0.000000004416 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419770030 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.505D+00 0.518D+00 Coeff: -0.225D-01 0.505D+00 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.17D-04 DE= 4.42D-09 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419894140 Delta-E= -0.000000128526 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419894140 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.263D+00 0.305D+00 0.450D+00 Coeff: -0.184D-01 0.263D+00 0.305D+00 0.450D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.35D-05 DE=-1.29D-07 OVMax= 3.59D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419897900 Delta-E= -0.000000003759 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419897900 IErMin= 5 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.143D-01 0.435D-01 0.180D+00 0.766D+00 Coeff: -0.386D-02 0.143D-01 0.435D-01 0.180D+00 0.766D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=4.18D-06 DE=-3.76D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239419898089 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419898089 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03-0.832D-02 0.623D-02 0.815D-01 0.454D+00 0.467D+00 Coeff: -0.938D-03-0.832D-02 0.623D-02 0.815D-01 0.454D+00 0.467D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.15D-06 DE=-1.90D-10 OVMax= 4.63D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419898133 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419898133 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 3.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.612D-02-0.697D-02-0.452D-03 0.249D-01 0.206D+00 Coeff-Com: 0.782D+00 Coeff: 0.354D-03-0.612D-02-0.697D-02-0.452D-03 0.249D-01 0.206D+00 Coeff: 0.782D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.59D-07 DE=-4.31D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419898136 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419898136 IErMin= 8 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 2.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.214D-02-0.329D-02-0.433D-02-0.133D-01 0.702D-01 Coeff-Com: 0.323D+00 0.630D+00 Coeff: 0.198D-03-0.214D-02-0.329D-02-0.433D-02-0.133D-01 0.702D-01 Coeff: 0.323D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.00D-09 MaxDP=1.20D-07 DE=-3.18D-12 OVMax= 2.34D-07 SCF Done: E(RB+HF-LYP) = -248.239419898 A.U. after 8 cycles Convg = 0.9001D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900956021D+02 PE=-9.836098221690D+02 EE= 2.848094133960D+02 Leave Link 502 at Fri Oct 31 02:21:36 2008, MaxMem= 1009254400 cpu: 16.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:21:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.18D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.18D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.57D-02 Max=3.98D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.72D-03 Max=6.47D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.20D-03 Max=5.94D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.30D-03 Max=3.66D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.38D-04 Max=3.72D-03 LinEq1: Iter= 11 NonCon= 21 RMS=8.26D-05 Max=1.11D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.85D-05 Max=8.45D-04 LinEq1: Iter= 13 NonCon= 20 RMS=2.27D-05 Max=4.49D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.55D-06 Max=1.78D-04 LinEq1: Iter= 15 NonCon= 12 RMS=2.34D-06 Max=5.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.82D-07 Max=5.87D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.97D-08 Max=8.89D-07 LinEq1: Iter= 18 NonCon= 2 RMS=1.01D-08 Max=3.25D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.27D-09 Max=1.03D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.43D-10 Max=6.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672027D+02 2 -0.154865D-02 0.620943D+02 3 -0.475225D-05 -0.110654D-04 0.230212D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687721D+02 2 -0.165390D-02 0.634984D+02 3 -0.430571D-05 -0.123435D-04 0.232743D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696981D+02 2 -0.172225D-02 0.643218D+02 3 -0.400935D-05 -0.131649D-04 0.234264D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710858D+02 2 -0.183474D-02 0.655480D+02 3 -0.351088D-05 -0.145092D-04 0.236610D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755670D+02 2 -0.230643D-02 0.694282D+02 3 -0.124162D-05 -0.202411D-04 0.245381D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789400D+02 2 -0.281837D-02 0.722440D+02 3 0.180468D-05 -0.273857D-04 0.255123D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827390D+02 2 -0.364241D-02 0.752686D+02 3 0.100760D-04 -0.455905D-04 0.278916D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672027D+02-0.154865D-02-0.475225D-05 2-0.154865D-02 0.620943D+02-0.110654D-04 3-0.475225D-05-0.110654D-04 0.230212D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687721D+02-0.165390D-02-0.430571D-05 2-0.165390D-02 0.634984D+02-0.123435D-04 3-0.430571D-05-0.123435D-04 0.232743D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696981D+02-0.172225D-02-0.400935D-05 2-0.172225D-02 0.643218D+02-0.131649D-04 3-0.400935D-05-0.131649D-04 0.234264D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710858D+02-0.183474D-02-0.351088D-05 2-0.183474D-02 0.655480D+02-0.145092D-04 3-0.351088D-05-0.145092D-04 0.236610D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755670D+02-0.230643D-02-0.124162D-05 2-0.230643D-02 0.694282D+02-0.202411D-04 3-0.124162D-05-0.202411D-04 0.245381D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789400D+02-0.281837D-02 0.180468D-05 2-0.281837D-02 0.722440D+02-0.273857D-04 3 0.180468D-05-0.273857D-04 0.255123D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827390D+02-0.364241D-02 0.100760D-04 2-0.364241D-02 0.752686D+02-0.455905D-04 3 0.100760D-04-0.455905D-04 0.278916D+02 Leave Link 1002 at Fri Oct 31 02:21:48 2008, MaxMem= 1009254400 cpu: 171.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33824 -10.23619 -10.23615 -10.22465 -10.21585 Alpha occ. eigenvalues -- -10.21580 -0.95224 -0.81303 -0.77160 -0.63812 Alpha occ. eigenvalues -- -0.63618 -0.53600 -0.48698 -0.48108 -0.44155 Alpha occ. eigenvalues -- -0.41214 -0.40105 -0.37464 -0.29408 -0.27338 Alpha occ. eigenvalues -- -0.25055 Alpha virt. eigenvalues -- -0.03696 -0.02612 0.11965 0.13658 0.14365 Alpha virt. eigenvalues -- 0.14797 0.17341 0.17605 0.21020 0.23344 Alpha virt. eigenvalues -- 0.26758 0.26812 0.28958 0.31167 0.34559 Alpha virt. eigenvalues -- 0.35210 0.36074 0.37818 0.40562 0.41498 Alpha virt. eigenvalues -- 0.43793 0.43844 0.45197 0.48557 0.50327 Alpha virt. eigenvalues -- 0.56563 0.61625 0.63975 0.66332 0.67003 Alpha virt. eigenvalues -- 0.70482 0.71339 0.90014 1.05020 1.06383 Alpha virt. eigenvalues -- 1.07294 1.09287 1.14279 1.18984 1.20944 Alpha virt. eigenvalues -- 1.36777 1.44129 1.66461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163853 0.522613 0.522587 -0.044128 -0.032993 -0.044175 2 C 0.522613 5.407961 -0.229077 0.400713 0.335287 -0.040061 3 C 0.522587 -0.229077 5.408203 -0.040000 0.008794 0.400519 4 C -0.044128 0.400713 -0.040000 5.168227 -0.061158 -0.052723 5 H -0.032993 0.335287 0.008794 -0.061158 0.508039 -0.002110 6 C -0.044175 -0.040061 0.400519 -0.052723 -0.002110 5.168761 7 H -0.032872 0.008782 0.335250 -0.002109 0.000041 -0.061183 8 C -0.036379 -0.097946 -0.097852 0.532971 0.004766 0.533188 9 H 0.003456 -0.011765 0.001722 0.298357 0.003576 0.004899 10 H 0.003456 0.001726 -0.011792 0.004898 0.000006 0.298296 11 H -0.000300 0.003749 0.003752 -0.024959 -0.000082 -0.024977 7 8 9 10 11 1 N -0.032872 -0.036379 0.003456 0.003456 -0.000300 2 C 0.008782 -0.097946 -0.011765 0.001726 0.003749 3 C 0.335250 -0.097852 0.001722 -0.011792 0.003752 4 C -0.002109 0.532971 0.298357 0.004898 -0.024959 5 H 0.000041 0.004766 0.003576 0.000006 -0.000082 6 C -0.061183 0.533188 0.004899 0.298296 -0.024977 7 H 0.507789 0.004761 0.000006 0.003596 -0.000082 8 C 0.004761 5.029532 -0.014363 -0.014323 0.324424 9 H 0.000006 -0.014363 0.489229 -0.000077 -0.001722 10 H 0.003596 -0.014323 -0.000077 0.489335 -0.001721 11 H -0.000082 0.324424 -0.001722 -0.001721 0.488546 Mulliken atomic charges: 1 1 N -0.025118 2 C -0.301983 3 C -0.302105 4 C -0.180089 5 H 0.235834 6 C -0.180435 7 H 0.236021 8 C -0.168779 9 H 0.226681 10 H 0.226599 11 H 0.233374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025118 2 C -0.066149 3 C -0.066084 4 C 0.046592 5 H 0.000000 6 C 0.046165 7 H 0.000000 8 C 0.064595 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -2.6771 Z= 0.0000 Tot= 2.6771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4103 YY= -36.8071 ZZ= -38.2003 XY= -0.0038 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0622 YY= -2.3345 ZZ= -3.7277 XY= -0.0038 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0073 YYY= -19.2053 ZZZ= 0.0000 XYY= -0.0018 XXY= 1.9528 XXZ= 0.0000 XZZ= 0.0005 YZZ= 1.3321 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4493 YYYY= -286.2861 ZZZZ= -42.0121 XXXY= 0.0037 XXXZ= -0.0001 YYYX= 0.0052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6905 XXZZ= -59.4245 YYZZ= -57.7627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0023 N-N= 2.038708932727D+02 E-N=-9.836098175051D+02 KE= 2.466900956021D+02 Exact polarizability: 67.203 -0.002 62.094 0.000 0.000 23.021 Approx polarizability: 110.559 -0.009 106.617 0.000 0.000 29.064 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:21:48 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:21:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8847656755 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 Fri Oct 31 02:21:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4819. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:21:49 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:21:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:21:50 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419486561 DIIS: error= 4.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419486561 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 4.39D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.65D-04 OVMax= 4.15D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420076412 Delta-E= -0.000000589850 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420076412 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D+00 0.689D+00 Coeff: 0.311D+00 0.689D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.95D-04 DE=-5.90D-07 OVMax= 2.71D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420072272 Delta-E= 0.000000004140 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420076412 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.505D+00 0.518D+00 Coeff: -0.224D-01 0.505D+00 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.18D-04 DE= 4.14D-09 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420200812 Delta-E= -0.000000128540 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420200812 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.263D+00 0.306D+00 0.449D+00 Coeff: -0.184D-01 0.263D+00 0.306D+00 0.449D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.36D-05 DE=-1.29D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420204611 Delta-E= -0.000000003799 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420204611 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.146D-01 0.438D-01 0.179D+00 0.766D+00 Coeff: -0.387D-02 0.146D-01 0.438D-01 0.179D+00 0.766D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=4.18D-06 DE=-3.80D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239420204800 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420204800 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-03-0.835D-02 0.623D-02 0.810D-01 0.456D+00 0.467D+00 Coeff: -0.940D-03-0.835D-02 0.623D-02 0.810D-01 0.456D+00 0.467D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.17D-06 DE=-1.90D-10 OVMax= 4.65D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420204844 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420204844 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.611D-02-0.697D-02-0.420D-03 0.252D-01 0.204D+00 Coeff-Com: 0.784D+00 Coeff: 0.353D-03-0.611D-02-0.697D-02-0.420D-03 0.252D-01 0.204D+00 Coeff: 0.784D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.58D-07 DE=-4.34D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239420204847 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420204847 IErMin= 8 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.215D-02-0.330D-02-0.431D-02-0.133D-01 0.696D-01 Coeff-Com: 0.325D+00 0.628D+00 Coeff: 0.198D-03-0.215D-02-0.330D-02-0.431D-02-0.133D-01 0.696D-01 Coeff: 0.325D+00 0.628D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=1.20D-07 DE=-3.58D-12 OVMax= 2.36D-07 SCF Done: E(RB+HF-LYP) = -248.239420205 A.U. after 8 cycles Convg = 0.9041D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912398570D+02 PE=-9.836385115262D+02 EE= 2.848230857888D+02 Leave Link 502 at Fri Oct 31 02:21:52 2008, MaxMem= 1009254400 cpu: 16.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:21:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.53D-02 Max=3.90D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.24D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.10D-03 Max=5.61D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.24D-03 Max=3.68D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.36D-04 Max=3.67D-03 LinEq1: Iter= 11 NonCon= 21 RMS=8.20D-05 Max=1.10D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.78D-05 Max=8.30D-04 LinEq1: Iter= 13 NonCon= 20 RMS=2.25D-05 Max=4.49D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.52D-06 Max=1.77D-04 LinEq1: Iter= 15 NonCon= 12 RMS=2.33D-06 Max=5.31D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.81D-07 Max=5.84D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.95D-08 Max=8.94D-07 LinEq1: Iter= 18 NonCon= 2 RMS=9.68D-09 Max=3.03D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.15D-09 Max=1.06D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.39D-10 Max=6.67D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671902D+02 2 0.145961D-02 0.620948D+02 3 -0.480747D-05 -0.109831D-04 0.230256D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687586D+02 2 0.156376D-02 0.634975D+02 3 -0.435981D-05 -0.122558D-04 0.232790D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696838D+02 2 0.163160D-02 0.643200D+02 3 -0.406267D-05 -0.130739D-04 0.234313D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710704D+02 2 0.174352D-02 0.655446D+02 3 -0.356294D-05 -0.144132D-04 0.236662D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755479D+02 2 0.221512D-02 0.694186D+02 3 -0.128984D-05 -0.201306D-04 0.245448D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789176D+02 2 0.272874D-02 0.722286D+02 3 0.175409D-05 -0.272712D-04 0.255206D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827126D+02 2 0.355604D-02 0.752455D+02 3 0.998000D-05 -0.454901D-04 0.279000D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671902D+02 0.145961D-02-0.480747D-05 2 0.145961D-02 0.620948D+02-0.109831D-04 3-0.480747D-05-0.109831D-04 0.230256D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687586D+02 0.156376D-02-0.435981D-05 2 0.156376D-02 0.634975D+02-0.122558D-04 3-0.435981D-05-0.122558D-04 0.232790D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696838D+02 0.163160D-02-0.406267D-05 2 0.163160D-02 0.643200D+02-0.130739D-04 3-0.406267D-05-0.130739D-04 0.234313D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710704D+02 0.174352D-02-0.356294D-05 2 0.174352D-02 0.655446D+02-0.144132D-04 3-0.356294D-05-0.144132D-04 0.236662D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755479D+02 0.221512D-02-0.128984D-05 2 0.221512D-02 0.694186D+02-0.201306D-04 3-0.128984D-05-0.201306D-04 0.245448D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789176D+02 0.272874D-02 0.175409D-05 2 0.272874D-02 0.722286D+02-0.272712D-04 3 0.175409D-05-0.272712D-04 0.255206D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827126D+02 0.355604D-02 0.998000D-05 2 0.355604D-02 0.752455D+02-0.454901D-04 3 0.998000D-05-0.454901D-04 0.279000D+02 Leave Link 1002 at Fri Oct 31 02:22:03 2008, MaxMem= 1009254400 cpu: 170.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33831 -10.23616 -10.23612 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21576 -0.95213 -0.81307 -0.77175 -0.63797 Alpha occ. eigenvalues -- -0.63634 -0.53602 -0.48699 -0.48094 -0.44163 Alpha occ. eigenvalues -- -0.41214 -0.40107 -0.37441 -0.29399 -0.27355 Alpha occ. eigenvalues -- -0.25071 Alpha virt. eigenvalues -- -0.03710 -0.02592 0.11971 0.13652 0.14361 Alpha virt. eigenvalues -- 0.14802 0.17340 0.17595 0.21017 0.23334 Alpha virt. eigenvalues -- 0.26758 0.26800 0.28953 0.31174 0.34551 Alpha virt. eigenvalues -- 0.35214 0.36100 0.37814 0.40560 0.41504 Alpha virt. eigenvalues -- 0.43786 0.43795 0.45241 0.48557 0.50341 Alpha virt. eigenvalues -- 0.56576 0.61648 0.64006 0.66329 0.66997 Alpha virt. eigenvalues -- 0.70507 0.71332 0.90011 1.05014 1.06393 Alpha virt. eigenvalues -- 1.07296 1.09285 1.14268 1.18955 1.20944 Alpha virt. eigenvalues -- 1.36767 1.44148 1.66476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164879 0.522403 0.522429 -0.043999 -0.033035 -0.043953 2 C 0.522403 5.408204 -0.228783 0.400346 0.335317 -0.040014 3 C 0.522429 -0.228783 5.407964 -0.040075 0.008798 0.400539 4 C -0.043999 0.400346 -0.040075 5.168191 -0.061115 -0.052788 5 H -0.033035 0.335317 0.008798 -0.061115 0.507977 -0.002109 6 C -0.043953 -0.040014 0.400539 -0.052788 -0.002109 5.167661 7 H -0.033155 0.008810 0.335354 -0.002110 0.000041 -0.061091 8 C -0.036543 -0.097958 -0.098052 0.533354 0.004764 0.533137 9 H 0.003453 -0.011764 0.001726 0.298371 0.003575 0.004898 10 H 0.003452 0.001721 -0.011737 0.004899 0.000006 0.298432 11 H -0.000297 0.003747 0.003744 -0.024956 -0.000082 -0.024938 7 8 9 10 11 1 N -0.033155 -0.036543 0.003453 0.003452 -0.000297 2 C 0.008810 -0.097958 -0.011764 0.001721 0.003747 3 C 0.335354 -0.098052 0.001726 -0.011737 0.003744 4 C -0.002110 0.533354 0.298371 0.004899 -0.024956 5 H 0.000041 0.004764 0.003575 0.000006 -0.000082 6 C -0.061091 0.533137 0.004898 0.298432 -0.024938 7 H 0.508227 0.004769 0.000006 0.003555 -0.000083 8 C 0.004769 5.029796 -0.014358 -0.014398 0.324397 9 H 0.000006 -0.014358 0.489209 -0.000077 -0.001722 10 H 0.003555 -0.014398 -0.000077 0.489102 -0.001723 11 H -0.000083 0.324397 -0.001722 -0.001723 0.488537 Mulliken atomic charges: 1 1 N -0.025634 2 C -0.302028 3 C -0.301906 4 C -0.180119 5 H 0.235864 6 C -0.179774 7 H 0.235676 8 C -0.168908 9 H 0.226684 10 H 0.226766 11 H 0.233378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025634 2 C -0.066164 3 C -0.066230 4 C 0.046566 5 H 0.000000 6 C 0.046993 7 H 0.000000 8 C 0.064469 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -2.6792 Z= 0.0000 Tot= 2.6792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4131 YY= -36.8077 ZZ= -38.1989 XY= 0.0037 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0601 YY= -2.3345 ZZ= -3.7256 XY= 0.0037 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0074 YYY= -19.1773 ZZZ= 0.0000 XYY= 0.0014 XXY= 1.9552 XXZ= 0.0000 XZZ= -0.0005 YZZ= 1.3382 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4799 YYYY= -286.1829 ZZZZ= -42.0059 XXXY= -0.0035 XXXZ= -0.0001 YYYX= -0.0061 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6807 XXZZ= -59.4226 YYZZ= -57.7493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 2.038847656755D+02 E-N=-9.836385161715D+02 KE= 2.466912398570D+02 Exact polarizability: 67.190 0.001 62.095 0.000 0.000 23.026 Approx polarizability: 110.499 0.009 106.623 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:22:03 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:22:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778122852 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 Fri Oct 31 02:22:04 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:22:04 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:22:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:22:05 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420526323 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420526323 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.71D-04 OVMax= 2.01D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420967395 Delta-E= -0.000000441072 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420967395 IErMin= 2 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.40D-05 DE=-4.41D-07 OVMax= 2.39D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420972089 Delta-E= -0.000000004694 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420972089 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.167D+00 0.849D+00 Coeff: -0.154D-01 0.167D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.90D-06 DE=-4.69D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420972193 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420972193 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-03-0.130D-01 0.989D-01 0.913D+00 Coeff: 0.699D-03-0.130D-01 0.989D-01 0.913D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=6.01D-07 DE=-1.04D-10 OVMax= 1.19D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420972197 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420972197 IErMin= 5 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-03-0.132D-01 0.281D-01 0.500D+00 0.484D+00 Coeff: 0.922D-03-0.132D-01 0.281D-01 0.500D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=4.32D-07 DE=-3.47D-12 OVMax= 5.06D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420972197 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420972197 IErMin= 6 ErrMin= 2.95D-08 ErrMax= 2.95D-08 EMaxC= 1.00D-01 BMatC= 6.41D-14 BMatP= 8.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.392D-02-0.721D-02 0.363D-01 0.219D+00 0.755D+00 Coeff: 0.314D-03-0.392D-02-0.721D-02 0.363D-01 0.219D+00 0.755D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=8.79D-08 DE=-6.82D-13 OVMax= 1.45D-07 SCF Done: E(RB+HF-LYP) = -248.239420972 A.U. after 6 cycles Convg = 0.6877D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906616217D+02 PE=-9.836241297914D+02 EE= 2.848162349124D+02 Leave Link 502 at Fri Oct 31 02:22:06 2008, MaxMem= 1009254400 cpu: 12.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:22:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.85D-03 Max=6.74D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.51D-03 Max=4.57D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.18D-04 Max=1.22D-02 LinEq1: Iter= 10 NonCon= 21 RMS=2.23D-04 Max=6.18D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.29D-04 Max=3.32D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.13D-05 Max=7.56D-04 LinEq1: Iter= 13 NonCon= 21 RMS=1.24D-05 Max=4.28D-04 LinEq1: Iter= 14 NonCon= 19 RMS=3.49D-06 Max=5.92D-05 LinEq1: Iter= 15 NonCon= 16 RMS=1.23D-06 Max=2.55D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.88D-07 Max=8.89D-06 LinEq1: Iter= 17 NonCon= 8 RMS=6.51D-08 Max=6.57D-07 LinEq1: Iter= 18 NonCon= 3 RMS=1.33D-08 Max=1.89D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.82D-09 Max=2.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.570573D-04 0.620946D+02 3 -0.516918D-02 0.627129D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.591758D-04 0.634979D+02 3 -0.550500D-02 0.673665D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.604899D-04 0.643209D+02 3 -0.571279D-02 0.702813D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.625619D-04 0.655463D+02 3 -0.603972D-02 0.749278D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.703369D-04 0.694234D+02 3 -0.727746D-02 0.932981D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.777882D-04 0.722363D+02 3 -0.856505D-02 0.113881D-01 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.895776D-04 0.752570D+02 3 -0.112719D-01 0.161229D-01 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.570573D-04-0.516918D-02 2-0.570573D-04 0.620946D+02 0.627129D-02 3-0.516918D-02 0.627129D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.591758D-04-0.550500D-02 2-0.591758D-04 0.634979D+02 0.673665D-02 3-0.550500D-02 0.673665D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.604899D-04-0.571279D-02 2-0.604899D-04 0.643209D+02 0.702813D-02 3-0.571279D-02 0.702813D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.625619D-04-0.603972D-02 2-0.625619D-04 0.655463D+02 0.749278D-02 3-0.603972D-02 0.749278D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.703369D-04-0.727746D-02 2-0.703369D-04 0.694234D+02 0.932981D-02 3-0.727746D-02 0.932981D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.777882D-04-0.856505D-02 2-0.777882D-04 0.722363D+02 0.113881D-01 3-0.856505D-02 0.113881D-01 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.895776D-04-0.112719D-01 2-0.895776D-04 0.752570D+02 0.161229D-01 3-0.112719D-01 0.161229D-01 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:22:17 2008, MaxMem= 1009254400 cpu: 169.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228929 5.408080 -0.040037 0.008796 0.400530 4 C -0.044064 0.400530 -0.040037 5.168209 -0.061136 -0.052756 5 H -0.033014 0.335302 0.008796 -0.061136 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400530 -0.052756 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061136 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533162 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011765 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011765 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061136 0.533162 0.004899 0.298364 -0.024958 7 H 0.508009 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302004 4 C -0.180104 5 H 0.235849 6 C -0.180105 7 H 0.235847 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046578 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0003 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0014 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0014 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -19.1913 ZZZ= -0.0177 XYY= -0.0002 XXY= 1.9539 XXZ= -0.0082 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0060 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0260 YYYX= -0.0005 YYYZ= -0.0136 ZZZX= 0.0211 ZZZY= -0.0132 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0072 YYXZ= 0.0088 ZZXY= 0.0000 N-N= 2.038778122852D+02 E-N=-9.836241290081D+02 KE= 2.466906616217D+02 Exact polarizability: 67.196 0.000 62.095 -0.005 0.006 23.023 Approx polarizability: 110.529 0.000 106.620 -0.015 0.014 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:22:18 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:22:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778121534 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 Fri Oct 31 02:22:18 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:22:19 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:22:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:22:19 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420522375 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420522375 IErMin= 1 ErrMin= 3.82D-05 ErrMax= 3.82D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.71D-04 OVMax= 2.01D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420963447 Delta-E= -0.000000441071 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420963447 IErMin= 2 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.40D-05 DE=-4.41D-07 OVMax= 2.39D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420968142 Delta-E= -0.000000004695 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420968142 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.167D+00 0.849D+00 Coeff: -0.154D-01 0.167D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.90D-06 DE=-4.69D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420968246 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420968246 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-03-0.129D-01 0.992D-01 0.913D+00 Coeff: 0.695D-03-0.129D-01 0.992D-01 0.913D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.33D-08 MaxDP=6.07D-07 DE=-1.04D-10 OVMax= 1.19D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420968249 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420968249 IErMin= 5 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 8.78D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-03-0.132D-01 0.282D-01 0.501D+00 0.484D+00 Coeff: 0.923D-03-0.132D-01 0.282D-01 0.501D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.35D-07 DE=-3.18D-12 OVMax= 5.13D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420968250 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420968250 IErMin= 6 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 6.39D-14 BMatP= 8.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.393D-02-0.719D-02 0.367D-01 0.218D+00 0.756D+00 Coeff: 0.315D-03-0.393D-02-0.719D-02 0.367D-01 0.218D+00 0.756D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=8.81D-08 DE=-6.82D-13 OVMax= 1.46D-07 SCF Done: E(RB+HF-LYP) = -248.239420968 A.U. after 6 cycles Convg = 0.6898D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906616068D+02 PE=-9.836241295067D+02 EE= 2.848162347782D+02 Leave Link 502 at Fri Oct 31 02:22:21 2008, MaxMem= 1009254400 cpu: 13.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:22:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.85D-03 Max=6.80D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.52D-03 Max=4.61D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.20D-04 Max=1.22D-02 LinEq1: Iter= 10 NonCon= 21 RMS=2.23D-04 Max=6.18D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.29D-04 Max=3.32D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.13D-05 Max=7.61D-04 LinEq1: Iter= 13 NonCon= 21 RMS=1.25D-05 Max=4.30D-04 LinEq1: Iter= 14 NonCon= 19 RMS=3.49D-06 Max=5.97D-05 LinEq1: Iter= 15 NonCon= 16 RMS=1.24D-06 Max=2.57D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.89D-07 Max=8.91D-06 LinEq1: Iter= 17 NonCon= 8 RMS=6.53D-08 Max=6.61D-07 LinEq1: Iter= 18 NonCon= 3 RMS=1.33D-08 Max=1.90D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.82D-09 Max=2.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.572004D-04 0.620946D+02 3 0.515962D-02 -0.629334D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.593271D-04 0.634979D+02 3 0.549634D-02 -0.676125D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.606465D-04 0.643209D+02 3 0.570472D-02 -0.705437D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.627270D-04 0.655463D+02 3 0.603265D-02 -0.752170D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.705361D-04 0.694234D+02 3 0.727493D-02 -0.937018D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.780253D-04 0.722363D+02 3 0.856861D-02 -0.114428D-01 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.898938D-04 0.752570D+02 3 0.112920D-01 -0.162140D-01 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.572004D-04 0.515962D-02 2-0.572004D-04 0.620946D+02-0.629334D-02 3 0.515962D-02-0.629334D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.593271D-04 0.549634D-02 2-0.593271D-04 0.634979D+02-0.676125D-02 3 0.549634D-02-0.676125D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.606465D-04 0.570472D-02 2-0.606465D-04 0.643209D+02-0.705437D-02 3 0.570472D-02-0.705437D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.627270D-04 0.603265D-02 2-0.627270D-04 0.655463D+02-0.752170D-02 3 0.603265D-02-0.752170D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.705361D-04 0.727493D-02 2-0.705361D-04 0.694234D+02-0.937018D-02 3 0.727493D-02-0.937018D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.780253D-04 0.856861D-02 2-0.780253D-04 0.722363D+02-0.114428D-01 3 0.856861D-02-0.114428D-01 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.898938D-04 0.112920D-01 2-0.898938D-04 0.752570D+02-0.162140D-01 3 0.112920D-01-0.162140D-01 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:22:32 2008, MaxMem= 1009254400 cpu: 167.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228929 5.408080 -0.040037 0.008796 0.400530 4 C -0.044064 0.400530 -0.040037 5.168209 -0.061136 -0.052756 5 H -0.033014 0.335302 0.008796 -0.061136 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400530 -0.052756 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061136 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533162 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011765 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011765 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061136 0.533162 0.004899 0.298364 -0.024958 7 H 0.508010 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302004 4 C -0.180104 5 H 0.235849 6 C -0.180105 7 H 0.235847 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046578 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0003 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0014 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0014 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -19.1913 ZZZ= 0.0176 XYY= -0.0002 XXY= 1.9539 XXZ= 0.0082 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0060 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0261 YYYX= -0.0005 YYYZ= 0.0136 ZZZX= -0.0211 ZZZY= 0.0132 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0072 YYXZ= -0.0088 ZZXY= 0.0000 N-N= 2.038778121534D+02 E-N=-9.836241287397D+02 KE= 2.466906616068D+02 Exact polarizability: 67.196 0.000 62.095 0.005 -0.006 23.023 Approx polarizability: 110.529 0.000 106.620 0.015 -0.014 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:22:32 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 3 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:22:33 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8637723905 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 Fri Oct 31 02:22:33 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:22:33 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:22:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:22:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419380092 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419380092 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.77D-04 OVMax= 2.62D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419798184 Delta-E= -0.000000418093 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419798184 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.83D-04 DE=-4.18D-07 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419781654 Delta-E= 0.000000016530 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419798184 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.536D+00 0.475D+00 Coeff: -0.105D-01 0.536D+00 0.475D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.02D-04 DE= 1.65D-08 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419845773 Delta-E= -0.000000064119 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419845773 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Coeff: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.81D-05 DE=-6.41D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419848745 Delta-E= -0.000000002972 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419848745 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 9.19D-11 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.362D-01 0.577D-01 0.169D+00 0.741D+00 Coeff: -0.382D-02 0.362D-01 0.577D-01 0.169D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.43D-06 DE=-2.97D-09 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419848840 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419848840 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 9.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-03-0.199D-02 0.858D-02 0.532D-01 0.334D+00 0.607D+00 Coeff: -0.829D-03-0.199D-02 0.858D-02 0.532D-01 0.334D+00 0.607D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=9.36D-07 DE=-9.57D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419848850 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419848850 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 7.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.415D-02-0.143D-02 0.744D-02 0.719D-01 0.240D+00 Coeff-Com: 0.686D+00 Coeff: 0.356D-04-0.415D-02-0.143D-02 0.744D-02 0.719D-01 0.240D+00 Coeff: 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=3.52D-07 DE=-9.44D-12 OVMax= 5.57D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419848850 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419848850 IErMin= 8 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.214D-02-0.212D-02-0.392D-02-0.101D-01 0.463D-01 Coeff-Com: 0.400D+00 0.572D+00 Coeff: 0.131D-03-0.214D-02-0.212D-02-0.392D-02-0.101D-01 0.463D-01 Coeff: 0.400D+00 0.572D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=1.29D-07 DE=-4.55D-13 OVMax= 2.75D-07 SCF Done: E(RB+HF-LYP) = -248.239419849 A.U. after 8 cycles Convg = 0.8366D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466896934332D+02 PE=-9.835952818375D+02 EE= 2.848023961650D+02 Leave Link 502 at Fri Oct 31 02:22:35 2008, MaxMem= 1009254400 cpu: 15.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:22:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.84D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.48D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.71D-03 Max=3.91D-02 LinEq1: Iter= 9 NonCon= 21 RMS=8.05D-04 Max=2.31D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.32D-04 Max=3.63D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.93D-05 Max=5.66D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.54D-05 Max=2.97D-04 LinEq1: Iter= 13 NonCon= 20 RMS=9.44D-06 Max=1.79D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.11D-06 Max=1.51D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=3.95D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.66D-07 Max=5.34D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.80D-08 Max=8.96D-07 LinEq1: Iter= 18 NonCon= 2 RMS=8.90D-09 Max=2.95D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.60D-09 Max=8.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671985D+02 2 -0.386472D-02 0.620986D+02 3 -0.476354D-05 -0.110111D-04 0.230206D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687679D+02 2 -0.411590D-02 0.635025D+02 3 -0.431491D-05 -0.122860D-04 0.232738D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696939D+02 2 -0.427418D-02 0.643258D+02 3 -0.401723D-05 -0.131056D-04 0.234260D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710816D+02 2 -0.452696D-02 0.655517D+02 3 -0.351682D-05 -0.144470D-04 0.236606D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755629D+02 2 -0.549747D-02 0.694306D+02 3 -0.124313D-05 -0.201731D-04 0.245382D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789361D+02 2 -0.642787D-02 0.722449D+02 3 0.179682D-05 -0.273241D-04 0.255130D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827356D+02 2 -0.775174D-02 0.752673D+02 3 0.100001D-04 -0.455837D-04 0.278929D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671985D+02-0.386472D-02-0.476354D-05 2-0.386472D-02 0.620986D+02-0.110111D-04 3-0.476354D-05-0.110111D-04 0.230206D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687679D+02-0.411590D-02-0.431491D-05 2-0.411590D-02 0.635025D+02-0.122860D-04 3-0.431491D-05-0.122860D-04 0.232738D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696939D+02-0.427418D-02-0.401723D-05 2-0.427418D-02 0.643258D+02-0.131056D-04 3-0.401723D-05-0.131056D-04 0.234260D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710816D+02-0.452696D-02-0.351682D-05 2-0.452696D-02 0.655517D+02-0.144470D-04 3-0.351682D-05-0.144470D-04 0.236606D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755629D+02-0.549747D-02-0.124313D-05 2-0.549747D-02 0.694306D+02-0.201731D-04 3-0.124313D-05-0.201731D-04 0.245382D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789361D+02-0.642787D-02 0.179682D-05 2-0.642787D-02 0.722449D+02-0.273241D-04 3 0.179682D-05-0.273241D-04 0.255130D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827356D+02-0.775174D-02 0.100001D-04 2-0.775174D-02 0.752673D+02-0.455837D-04 3 0.100001D-04-0.455837D-04 0.278929D+02 Leave Link 1002 at Fri Oct 31 02:22:47 2008, MaxMem= 1009254400 cpu: 164.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23618 -10.23615 -10.22473 -10.21583 Alpha occ. eigenvalues -- -10.21580 -0.95216 -0.81294 -0.77168 -0.63806 Alpha occ. eigenvalues -- -0.63625 -0.53598 -0.48695 -0.48113 -0.44166 Alpha occ. eigenvalues -- -0.41207 -0.40102 -0.37453 -0.29397 -0.27347 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03707 -0.02603 0.11961 0.13658 0.14367 Alpha virt. eigenvalues -- 0.14798 0.17341 0.17607 0.21020 0.23337 Alpha virt. eigenvalues -- 0.26770 0.26805 0.28958 0.31176 0.34556 Alpha virt. eigenvalues -- 0.35214 0.36081 0.37811 0.40546 0.41501 Alpha virt. eigenvalues -- 0.43789 0.43812 0.45224 0.48546 0.50323 Alpha virt. eigenvalues -- 0.56544 0.61624 0.63975 0.66332 0.66988 Alpha virt. eigenvalues -- 0.70491 0.71334 0.90016 1.05023 1.06397 Alpha virt. eigenvalues -- 1.07289 1.09258 1.14300 1.18993 1.20945 Alpha virt. eigenvalues -- 1.36783 1.44127 1.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164270 0.522457 0.522541 -0.043972 -0.033021 -0.044066 2 C 0.522457 5.407789 -0.228924 0.400450 0.335367 -0.039921 3 C 0.522541 -0.228924 5.408122 -0.040098 0.008812 0.400415 4 C -0.043972 0.400450 -0.040098 5.169238 -0.061233 -0.052744 5 H -0.033021 0.335367 0.008812 -0.061233 0.508113 -0.002114 6 C -0.044066 -0.039921 0.400415 -0.052744 -0.002114 5.168088 7 H -0.033009 0.008795 0.335298 -0.002104 0.000041 -0.061138 8 C -0.036443 -0.098065 -0.097876 0.532952 0.004778 0.533157 9 H 0.003443 -0.011716 0.001722 0.298475 0.003587 0.004887 10 H 0.003454 0.001715 -0.011785 0.004904 0.000006 0.298373 11 H -0.000297 0.003753 0.003752 -0.025011 -0.000082 -0.024912 7 8 9 10 11 1 N -0.033009 -0.036443 0.003443 0.003454 -0.000297 2 C 0.008795 -0.098065 -0.011716 0.001715 0.003753 3 C 0.335298 -0.097876 0.001722 -0.011785 0.003752 4 C -0.002104 0.532952 0.298475 0.004904 -0.025011 5 H 0.000041 0.004778 0.003587 0.000006 -0.000082 6 C -0.061138 0.533157 0.004887 0.298373 -0.024912 7 H 0.508007 0.004763 0.000006 0.003578 -0.000082 8 C 0.004763 5.029771 -0.014301 -0.014348 0.324403 9 H 0.000006 -0.014301 0.488521 -0.000076 -0.001706 10 H 0.003578 -0.014348 -0.000076 0.489218 -0.001721 11 H -0.000082 0.324403 -0.001706 -0.001721 0.488627 Mulliken atomic charges: 1 1 N -0.025357 2 C -0.301699 3 C -0.301979 4 C -0.180857 5 H 0.235747 6 C -0.180025 7 H 0.235845 8 C -0.168791 9 H 0.227159 10 H 0.226682 11 H 0.233275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025357 2 C -0.065952 3 C -0.066134 4 C 0.046302 5 H 0.000000 6 C 0.046657 7 H 0.000000 8 C 0.064485 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -2.6787 Z= 0.0000 Tot= 2.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4086 YY= -36.8075 ZZ= -38.2010 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0638 YY= -2.3351 ZZ= -3.7287 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0108 YYY= -19.1904 ZZZ= 0.0000 XYY= -0.0032 XXY= 1.9452 XXZ= 0.0000 XZZ= -0.0059 YZZ= 1.3365 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5063 YYYY= -286.2391 ZZZZ= -42.0141 XXXY= -0.0147 XXXZ= -0.0001 YYYX= -0.0067 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6913 XXZZ= -59.4348 YYZZ= -57.7581 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0017 N-N= 2.038637723905D+02 E-N=-9.835952787346D+02 KE= 2.466896934332D+02 Exact polarizability: 67.198 -0.004 62.099 0.000 0.000 23.021 Approx polarizability: 110.555 -0.026 106.639 0.000 0.000 29.064 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:22:47 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:22:47 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8918827737 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 Fri Oct 31 02:22:48 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:22:48 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:22:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:22:48 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419543838 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419543838 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.77D-04 OVMax= 2.63D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419962149 Delta-E= -0.000000418311 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419962149 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.83D-04 DE=-4.18D-07 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419945780 Delta-E= 0.000000016370 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419962149 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.535D+00 0.475D+00 Coeff: -0.105D-01 0.535D+00 0.475D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.02D-04 DE= 1.64D-08 OVMax= 1.56D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420009821 Delta-E= -0.000000064041 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420009821 IErMin= 4 ErrMin= 9.13D-06 ErrMax= 9.13D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Coeff: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.81D-05 DE=-6.40D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420012808 Delta-E= -0.000000002987 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420012808 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 9.14D-11 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.360D-01 0.576D-01 0.168D+00 0.742D+00 Coeff: -0.381D-02 0.360D-01 0.576D-01 0.168D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.41D-06 DE=-2.99D-09 OVMax= 3.96D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420012903 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420012903 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 9.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-03-0.196D-02 0.863D-02 0.532D-01 0.336D+00 0.605D+00 Coeff: -0.832D-03-0.196D-02 0.863D-02 0.532D-01 0.336D+00 0.605D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=9.45D-07 DE=-9.54D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420012912 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420012912 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.30D-13 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04-0.415D-02-0.142D-02 0.757D-02 0.731D-01 0.241D+00 Coeff-Com: 0.684D+00 Coeff: 0.343D-04-0.415D-02-0.142D-02 0.757D-02 0.731D-01 0.241D+00 Coeff: 0.684D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.50D-07 DE=-8.92D-12 OVMax= 5.65D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420012913 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420012913 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.214D-02-0.212D-02-0.391D-02-0.102D-01 0.458D-01 Coeff-Com: 0.398D+00 0.575D+00 Coeff: 0.131D-03-0.214D-02-0.212D-02-0.391D-02-0.102D-01 0.458D-01 Coeff: 0.398D+00 0.575D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=1.27D-07 DE=-7.39D-13 OVMax= 2.73D-07 SCF Done: E(RB+HF-LYP) = -248.239420013 A.U. after 8 cycles Convg = 0.8371D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466916399731D+02 PE=-9.836530390457D+02 EE= 2.848300962860D+02 Leave Link 502 at Fri Oct 31 02:22:50 2008, MaxMem= 1009254400 cpu: 15.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:22:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.80D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.96D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.47D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.70D-03 Max=3.88D-02 LinEq1: Iter= 9 NonCon= 21 RMS=9.22D-04 Max=2.61D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.31D-04 Max=3.63D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.90D-05 Max=5.64D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.49D-05 Max=2.86D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.03D-05 Max=1.84D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.16D-06 Max=1.54D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.93D-06 Max=3.93D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.64D-07 Max=5.23D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.81D-08 Max=8.94D-07 LinEq1: Iter= 18 NonCon= 2 RMS=9.19D-09 Max=3.07D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.68D-09 Max=8.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671945D+02 2 0.376848D-02 0.620905D+02 3 -0.479615D-05 -0.110374D-04 0.230261D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687629D+02 2 0.401705D-02 0.634933D+02 3 -0.435057D-05 -0.123134D-04 0.232795D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696882D+02 2 0.417381D-02 0.643160D+02 3 -0.405470D-05 -0.131335D-04 0.234317D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710748D+02 2 0.442432D-02 0.655408D+02 3 -0.355692D-05 -0.144755D-04 0.236665D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755521D+02 2 0.538758D-02 0.694162D+02 3 -0.128820D-05 -0.201985D-04 0.245447D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789216D+02 2 0.631226D-02 0.722276D+02 3 0.176215D-05 -0.273329D-04 0.255199D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827162D+02 2 0.762869D-02 0.752467D+02 3 0.100564D-04 -0.454974D-04 0.278988D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671945D+02 0.376848D-02-0.479615D-05 2 0.376848D-02 0.620905D+02-0.110374D-04 3-0.479615D-05-0.110374D-04 0.230261D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687629D+02 0.401705D-02-0.435057D-05 2 0.401705D-02 0.634933D+02-0.123134D-04 3-0.435057D-05-0.123134D-04 0.232795D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696882D+02 0.417381D-02-0.405470D-05 2 0.417381D-02 0.643160D+02-0.131335D-04 3-0.405470D-05-0.131335D-04 0.234317D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710748D+02 0.442432D-02-0.355692D-05 2 0.442432D-02 0.655408D+02-0.144755D-04 3-0.355692D-05-0.144755D-04 0.236665D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755521D+02 0.538758D-02-0.128820D-05 2 0.538758D-02 0.694162D+02-0.201985D-04 3-0.128820D-05-0.201985D-04 0.245447D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789216D+02 0.631226D-02 0.176215D-05 2 0.631226D-02 0.722276D+02-0.273329D-04 3 0.176215D-05-0.273329D-04 0.255199D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827162D+02 0.762869D-02 0.100564D-04 2 0.762869D-02 0.752467D+02-0.454974D-04 3 0.100564D-04-0.454974D-04 0.278988D+02 Leave Link 1002 at Fri Oct 31 02:23:01 2008, MaxMem= 1009254400 cpu: 165.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23613 -10.22461 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95222 -0.81316 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53604 -0.48702 -0.48089 -0.44152 Alpha occ. eigenvalues -- -0.41221 -0.40110 -0.37452 -0.29410 -0.27346 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03699 -0.02601 0.11975 0.13651 0.14358 Alpha virt. eigenvalues -- 0.14802 0.17339 0.17594 0.21017 0.23341 Alpha virt. eigenvalues -- 0.26746 0.26808 0.28953 0.31166 0.34554 Alpha virt. eigenvalues -- 0.35210 0.36094 0.37821 0.40576 0.41501 Alpha virt. eigenvalues -- 0.43799 0.43818 0.45214 0.48568 0.50345 Alpha virt. eigenvalues -- 0.56595 0.61649 0.64007 0.66329 0.67013 Alpha virt. eigenvalues -- 0.70498 0.71337 0.90009 1.05010 1.06380 Alpha virt. eigenvalues -- 1.07302 1.09314 1.14247 1.18947 1.20942 Alpha virt. eigenvalues -- 1.36761 1.44149 1.66463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164462 0.522559 0.522476 -0.044156 -0.033007 -0.044062 2 C 0.522559 5.408376 -0.228936 0.400609 0.335237 -0.040154 3 C 0.522476 -0.228936 5.408043 -0.039977 0.008780 0.400644 4 C -0.044156 0.400609 -0.039977 5.167182 -0.061040 -0.052767 5 H -0.033007 0.335237 0.008780 -0.061040 0.507903 -0.002105 6 C -0.044062 -0.040154 0.400644 -0.052767 -0.002105 5.168332 7 H -0.033019 0.008797 0.335306 -0.002115 0.000041 -0.061135 8 C -0.036479 -0.097838 -0.098029 0.533373 0.004753 0.533168 9 H 0.003466 -0.011812 0.001726 0.298253 0.003564 0.004910 10 H 0.003455 0.001732 -0.011744 0.004894 0.000006 0.298356 11 H -0.000300 0.003743 0.003744 -0.024905 -0.000083 -0.025004 7 8 9 10 11 1 N -0.033019 -0.036479 0.003466 0.003455 -0.000300 2 C 0.008797 -0.097838 -0.011812 0.001732 0.003743 3 C 0.335306 -0.098029 0.001726 -0.011744 0.003744 4 C -0.002115 0.533373 0.298253 0.004894 -0.024905 5 H 0.000041 0.004753 0.003564 0.000006 -0.000083 6 C -0.061135 0.533168 0.004910 0.298356 -0.025004 7 H 0.508010 0.004767 0.000006 0.003572 -0.000082 8 C 0.004767 5.029560 -0.014420 -0.014374 0.324418 9 H 0.000006 -0.014420 0.489916 -0.000077 -0.001738 10 H 0.003572 -0.014374 -0.000077 0.489219 -0.001724 11 H -0.000082 0.324418 -0.001738 -0.001724 0.488456 Mulliken atomic charges: 1 1 N -0.025395 2 C -0.302312 3 C -0.302031 4 C -0.179351 5 H 0.235950 6 C -0.180184 7 H 0.235852 8 C -0.168898 9 H 0.226207 10 H 0.226684 11 H 0.233477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025395 2 C -0.066362 3 C -0.066179 4 C 0.046856 5 H 0.000000 6 C 0.046501 7 H 0.000000 8 C 0.064579 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -2.6777 Z= 0.0000 Tot= 2.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4149 YY= -36.8074 ZZ= -38.1981 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0586 YY= -2.3339 ZZ= -3.7247 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0108 YYY= -19.1922 ZZZ= 0.0000 XYY= 0.0028 XXY= 1.9627 XXZ= 0.0000 XZZ= 0.0059 YZZ= 1.3337 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4230 YYYY= -286.2299 ZZZZ= -42.0039 XXXY= 0.0149 XXXZ= -0.0001 YYYX= 0.0057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6799 XXZZ= -59.4123 YYZZ= -57.7539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0017 N-N= 2.038918827737D+02 E-N=-9.836530421953D+02 KE= 2.466916399731D+02 Exact polarizability: 67.194 0.004 62.090 0.000 0.000 23.026 Approx polarizability: 110.504 0.026 106.601 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:23:01 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:23:02 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8859188662 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 Fri Oct 31 02:23:02 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:23:02 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:23:03 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:23:03 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419553214 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419553214 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.83D-04 OVMax= 4.07D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420009599 Delta-E= -0.000000456385 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420009599 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=2.05D-04 DE=-4.56D-07 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420029868 Delta-E= -0.000000020269 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420029868 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.465D+00 0.556D+00 Coeff: -0.217D-01 0.465D+00 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.06D-04 DE=-2.03D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420101582 Delta-E= -0.000000071714 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420101582 IErMin= 4 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 6.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Coeff: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.80D-07 MaxDP=1.63D-05 DE=-7.17D-08 OVMax= 2.33D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420103356 Delta-E= -0.000000001774 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420103356 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.130D-01 0.415D-01 0.240D+00 0.709D+00 Coeff: -0.320D-02 0.130D-01 0.415D-01 0.240D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.65D-06 DE=-1.77D-09 OVMax= 6.03D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420103507 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420103507 IErMin= 6 ErrMin= 7.68D-07 ErrMax= 7.68D-07 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-03-0.952D-02 0.197D-02 0.108D+00 0.403D+00 0.498D+00 Coeff: -0.593D-03-0.952D-02 0.197D-02 0.108D+00 0.403D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.84D-08 MaxDP=1.79D-06 DE=-1.51D-10 OVMax= 2.34D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420103526 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420103526 IErMin= 7 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.727D-02-0.638D-02 0.134D-01 0.764D-01 0.267D+00 Coeff-Com: 0.656D+00 Coeff: 0.261D-03-0.727D-02-0.638D-02 0.134D-01 0.764D-01 0.267D+00 Coeff: 0.656D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=4.83D-07 DE=-1.97D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239420103529 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420103529 IErMin= 8 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.341D-02-0.422D-02-0.486D-02-0.510D-03 0.100D+00 Coeff-Com: 0.387D+00 0.526D+00 Coeff: 0.233D-03-0.341D-02-0.422D-02-0.486D-02-0.510D-03 0.100D+00 Coeff: 0.387D+00 0.526D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.33D-07 DE=-2.16D-12 OVMax= 4.76D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239420103529 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239420103529 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.841D-03-0.134D-02-0.456D-02-0.983D-02 0.168D-01 Coeff-Com: 0.113D+00 0.256D+00 0.631D+00 Coeff: 0.832D-04-0.841D-03-0.134D-02-0.456D-02-0.983D-02 0.168D-01 Coeff: 0.113D+00 0.256D+00 0.631D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=8.25D-08 DE=-3.41D-13 OVMax= 9.12D-08 SCF Done: E(RB+HF-LYP) = -248.239420104 A.U. after 9 cycles Convg = 0.3941D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912025648D+02 PE=-9.836407396074D+02 EE= 2.848241980729D+02 Leave Link 502 at Fri Oct 31 02:23:05 2008, MaxMem= 1009254400 cpu: 17.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:23:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.53D-02 Max=3.90D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.51D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.01D-03 Max=7.12D-02 LinEq1: Iter= 8 NonCon= 21 RMS=5.50D-03 Max=1.55D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.47D-03 Max=3.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.31D-04 Max=3.64D-03 LinEq1: Iter= 11 NonCon= 21 RMS=5.21D-05 Max=6.91D-04 LinEq1: Iter= 12 NonCon= 21 RMS=2.81D-05 Max=3.92D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.54D-05 Max=4.70D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.39D-06 Max=1.41D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.21D-06 Max=2.22D-05 LinEq1: Iter= 16 NonCon= 9 RMS=2.67D-07 Max=6.01D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.95D-08 Max=8.76D-07 LinEq1: Iter= 18 NonCon= 1 RMS=9.92D-09 Max=3.02D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.23D-09 Max=1.08D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.49D-10 Max=6.80D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671928D+02 2 -0.248405D-02 0.620935D+02 3 -0.477029D-05 -0.109955D-04 0.230228D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687613D+02 2 -0.266663D-02 0.634962D+02 3 -0.432313D-05 -0.122685D-04 0.232762D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696867D+02 2 -0.277756D-02 0.643188D+02 3 -0.402642D-05 -0.130870D-04 0.234284D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710733D+02 2 -0.294874D-02 0.655435D+02 3 -0.352760D-05 -0.144269D-04 0.236633D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755511D+02 2 -0.355036D-02 0.694179D+02 3 -0.125986D-05 -0.201507D-04 0.245422D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789210D+02 2 -0.406618D-02 0.722282D+02 3 0.177708D-05 -0.273107D-04 0.255198D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827162D+02 2 -0.473273D-02 0.752455D+02 3 0.100044D-04 -0.456560D-04 0.279135D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671928D+02-0.248405D-02-0.477029D-05 2-0.248405D-02 0.620935D+02-0.109955D-04 3-0.477029D-05-0.109955D-04 0.230228D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687613D+02-0.266663D-02-0.432313D-05 2-0.266663D-02 0.634962D+02-0.122685D-04 3-0.432313D-05-0.122685D-04 0.232762D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696867D+02-0.277756D-02-0.402642D-05 2-0.277756D-02 0.643188D+02-0.130870D-04 3-0.402642D-05-0.130870D-04 0.234284D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710733D+02-0.294874D-02-0.352760D-05 2-0.294874D-02 0.655435D+02-0.144269D-04 3-0.352760D-05-0.144269D-04 0.236633D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755511D+02-0.355036D-02-0.125986D-05 2-0.355036D-02 0.694179D+02-0.201507D-04 3-0.125986D-05-0.201507D-04 0.245422D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789210D+02-0.406618D-02 0.177708D-05 2-0.406618D-02 0.722282D+02-0.273107D-04 3 0.177708D-05-0.273107D-04 0.255198D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827162D+02-0.473273D-02 0.100044D-04 2-0.473273D-02 0.752455D+02-0.456560D-04 3 0.100044D-04-0.456560D-04 0.279135D+02 Leave Link 1002 at Fri Oct 31 02:23:16 2008, MaxMem= 1009254400 cpu: 170.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23616 -10.23608 -10.22471 -10.21582 Alpha occ. eigenvalues -- -10.21579 -0.95222 -0.81300 -0.77176 -0.63798 Alpha occ. eigenvalues -- -0.63634 -0.53602 -0.48702 -0.48092 -0.44163 Alpha occ. eigenvalues -- -0.41222 -0.40109 -0.37440 -0.29397 -0.27355 Alpha occ. eigenvalues -- -0.25064 Alpha virt. eigenvalues -- -0.03709 -0.02592 0.11972 0.13648 0.14365 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17598 0.21018 0.23333 Alpha virt. eigenvalues -- 0.26758 0.26804 0.28953 0.31177 0.34551 Alpha virt. eigenvalues -- 0.35214 0.36108 0.37808 0.40570 0.41505 Alpha virt. eigenvalues -- 0.43792 0.43805 0.45233 0.48570 0.50335 Alpha virt. eigenvalues -- 0.56552 0.61649 0.64001 0.66332 0.66998 Alpha virt. eigenvalues -- 0.70519 0.71340 0.90015 1.05012 1.06392 Alpha virt. eigenvalues -- 1.07302 1.09258 1.14258 1.18956 1.20947 Alpha virt. eigenvalues -- 1.36784 1.44138 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164393 0.522359 0.522682 -0.043998 -0.033022 -0.044046 2 C 0.522359 5.408027 -0.229039 0.400808 0.335340 -0.039985 3 C 0.522682 -0.229039 5.408216 -0.039916 0.008792 0.400398 4 C -0.043998 0.400808 -0.039916 5.167482 -0.061109 -0.052948 5 H -0.033022 0.335340 0.008792 -0.061109 0.507925 -0.002109 6 C -0.044046 -0.039985 0.400398 -0.052948 -0.002109 5.168197 7 H -0.033010 0.008801 0.335281 -0.002110 0.000041 -0.061148 8 C -0.036578 -0.097919 -0.098047 0.533072 0.004756 0.533291 9 H 0.003459 -0.011787 0.001721 0.298355 0.003571 0.004919 10 H 0.003455 0.001722 -0.011758 0.004909 0.000006 0.298378 11 H -0.000298 0.003738 0.003739 -0.024893 -0.000082 -0.024962 7 8 9 10 11 1 N -0.033010 -0.036578 0.003459 0.003455 -0.000298 2 C 0.008801 -0.097919 -0.011787 0.001722 0.003738 3 C 0.335281 -0.098047 0.001721 -0.011758 0.003739 4 C -0.002110 0.533072 0.298355 0.004909 -0.024893 5 H 0.000041 0.004756 0.003571 0.000006 -0.000082 6 C -0.061148 0.533291 0.004919 0.298378 -0.024962 7 H 0.508028 0.004758 0.000006 0.003578 -0.000082 8 C 0.004758 5.030204 -0.014412 -0.014394 0.324385 9 H 0.000006 -0.014412 0.489551 -0.000076 -0.001727 10 H 0.003578 -0.014394 -0.000076 0.489212 -0.001723 11 H -0.000082 0.324385 -0.001727 -0.001723 0.488486 Mulliken atomic charges: 1 1 N -0.025396 2 C -0.302064 3 C -0.302070 4 C -0.179652 5 H 0.235890 6 C -0.179984 7 H 0.235858 8 C -0.169115 9 H 0.226420 10 H 0.226691 11 H 0.233420 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025396 2 C -0.066174 3 C -0.066211 4 C 0.046769 5 H 0.000000 6 C 0.046707 7 H 0.000000 8 C 0.064305 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -2.6790 Z= 0.0000 Tot= 2.6790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4146 YY= -36.8063 ZZ= -38.1988 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0586 YY= -2.3331 ZZ= -3.7256 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0102 YYY= -19.2141 ZZZ= 0.0000 XYY= 0.0001 XXY= 1.9514 XXZ= 0.0000 XZZ= 0.0005 YZZ= 1.3308 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4947 YYYY= -286.1785 ZZZZ= -42.0064 XXXY= -0.0135 XXXZ= -0.0001 YYYX= -0.0158 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6820 XXZZ= -59.4227 YYZZ= -57.7491 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0056 N-N= 2.038859188662D+02 E-N=-9.836407409566D+02 KE= 2.466912025648D+02 Exact polarizability: 67.193 -0.002 62.093 0.000 0.000 23.023 Approx polarizability: 110.504 -0.001 106.619 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:23:17 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:23:17 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8697404078 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 Fri Oct 31 02:23:17 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:23:17 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:23:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:23:18 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419446246 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419446246 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.83D-04 OVMax= 4.06D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419902344 Delta-E= -0.000000456097 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419902344 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=2.05D-04 DE=-4.56D-07 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419922469 Delta-E= -0.000000020125 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419922469 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.466D+00 0.556D+00 Coeff: -0.218D-01 0.466D+00 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.07D-04 DE=-2.01D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419994295 Delta-E= -0.000000071827 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419994295 IErMin= 4 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 6.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Coeff: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=1.64D-05 DE=-7.18D-08 OVMax= 2.32D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419996059 Delta-E= -0.000000001763 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419996059 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.129D-01 0.412D-01 0.240D+00 0.709D+00 Coeff: -0.319D-02 0.129D-01 0.412D-01 0.240D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=4.61D-06 DE=-1.76D-09 OVMax= 6.07D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419996209 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419996209 IErMin= 6 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03-0.956D-02 0.187D-02 0.107D+00 0.402D+00 0.498D+00 Coeff: -0.585D-03-0.956D-02 0.187D-02 0.107D+00 0.402D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=1.78D-06 DE=-1.51D-10 OVMax= 2.33D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419996228 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419996228 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.727D-02-0.639D-02 0.133D-01 0.760D-01 0.268D+00 Coeff-Com: 0.656D+00 Coeff: 0.263D-03-0.727D-02-0.639D-02 0.133D-01 0.760D-01 0.268D+00 Coeff: 0.656D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=4.80D-07 DE=-1.92D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419996230 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419996230 IErMin= 8 ErrMin= 9.41D-08 ErrMax= 9.41D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.342D-02-0.422D-02-0.487D-02-0.430D-03 0.101D+00 Coeff-Com: 0.387D+00 0.525D+00 Coeff: 0.234D-03-0.342D-02-0.422D-02-0.487D-02-0.430D-03 0.101D+00 Coeff: 0.387D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.32D-07 DE=-2.16D-12 OVMax= 4.77D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239419996231 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239419996231 IErMin= 9 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-04-0.843D-03-0.134D-02-0.456D-02-0.982D-02 0.170D-01 Coeff-Com: 0.113D+00 0.257D+00 0.630D+00 Coeff: 0.834D-04-0.843D-03-0.134D-02-0.456D-02-0.982D-02 0.170D-01 Coeff: 0.113D+00 0.257D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=8.25D-08 DE=-6.25D-13 OVMax= 9.16D-08 SCF Done: E(RB+HF-LYP) = -248.239419996 A.U. after 9 cycles Convg = 0.3946D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466901325474D+02 PE=-9.836075939266D+02 EE= 2.848083009751D+02 Leave Link 502 at Fri Oct 31 02:23:20 2008, MaxMem= 1009254400 cpu: 16.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:23:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.19D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.58D-02 Max=3.98D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.07D-02 Max=1.53D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.08D-03 Max=7.03D-02 LinEq1: Iter= 8 NonCon= 21 RMS=5.46D-03 Max=1.54D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.51D-03 Max=3.11D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.33D-04 Max=3.71D-03 LinEq1: Iter= 11 NonCon= 21 RMS=5.13D-05 Max=6.75D-04 LinEq1: Iter= 12 NonCon= 21 RMS=2.78D-05 Max=3.94D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.54D-05 Max=4.69D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.37D-06 Max=1.43D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.20D-06 Max=2.17D-05 LinEq1: Iter= 16 NonCon= 9 RMS=2.64D-07 Max=6.00D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.96D-08 Max=8.67D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.02D-08 Max=3.17D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.31D-09 Max=1.06D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.49D-10 Max=6.78D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672000D+02 2 0.237892D-02 0.620957D+02 3 -0.478941D-05 -0.110530D-04 0.230240D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687694D+02 2 0.255964D-02 0.634997D+02 3 -0.434236D-05 -0.123308D-04 0.232772D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696953D+02 2 0.266958D-02 0.643230D+02 3 -0.404553D-05 -0.131520D-04 0.234293D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710829D+02 2 0.283942D-02 0.655491D+02 3 -0.354617D-05 -0.144956D-04 0.236639D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755638D+02 2 0.343814D-02 0.694289D+02 3 -0.127153D-05 -0.202211D-04 0.245407D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789366D+02 2 0.395327D-02 0.722443D+02 3 0.178184D-05 -0.273464D-04 0.255132D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827354D+02 2 0.462060D-02 0.752686D+02 3 0.100514D-04 -0.454266D-04 0.278784D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672000D+02 0.237892D-02-0.478941D-05 2 0.237892D-02 0.620957D+02-0.110530D-04 3-0.478941D-05-0.110530D-04 0.230240D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687694D+02 0.255964D-02-0.434236D-05 2 0.255964D-02 0.634997D+02-0.123308D-04 3-0.434236D-05-0.123308D-04 0.232772D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696953D+02 0.266958D-02-0.404553D-05 2 0.266958D-02 0.643230D+02-0.131520D-04 3-0.404553D-05-0.131520D-04 0.234293D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710829D+02 0.283942D-02-0.354617D-05 2 0.283942D-02 0.655491D+02-0.144956D-04 3-0.354617D-05-0.144956D-04 0.236639D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755638D+02 0.343814D-02-0.127153D-05 2 0.343814D-02 0.694289D+02-0.202211D-04 3-0.127153D-05-0.202211D-04 0.245407D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789366D+02 0.395327D-02 0.178184D-05 2 0.395327D-02 0.722443D+02-0.273464D-04 3 0.178184D-05-0.273464D-04 0.255132D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827354D+02 0.462060D-02 0.100514D-04 2 0.462060D-02 0.752686D+02-0.454266D-04 3 0.100514D-04-0.454266D-04 0.278784D+02 Leave Link 1002 at Fri Oct 31 02:23:31 2008, MaxMem= 1009254400 cpu: 171.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23623 -10.23615 -10.22463 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95216 -0.81310 -0.77159 -0.63811 Alpha occ. eigenvalues -- -0.63618 -0.53600 -0.48695 -0.48110 -0.44156 Alpha occ. eigenvalues -- -0.41206 -0.40103 -0.37466 -0.29409 -0.27338 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03696 -0.02612 0.11964 0.13662 0.14361 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17602 0.21019 0.23345 Alpha virt. eigenvalues -- 0.26758 0.26808 0.28957 0.31164 0.34559 Alpha virt. eigenvalues -- 0.35210 0.36067 0.37823 0.40552 0.41498 Alpha virt. eigenvalues -- 0.43796 0.43825 0.45205 0.48544 0.50333 Alpha virt. eigenvalues -- 0.56587 0.61624 0.63981 0.66329 0.67002 Alpha virt. eigenvalues -- 0.70470 0.71331 0.90010 1.05021 1.06385 Alpha virt. eigenvalues -- 1.07289 1.09314 1.14289 1.18983 1.20941 Alpha virt. eigenvalues -- 1.36760 1.44138 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164339 0.522657 0.522334 -0.044129 -0.033006 -0.044081 2 C 0.522657 5.408138 -0.228821 0.400251 0.335264 -0.040089 3 C 0.522334 -0.228821 5.407949 -0.040158 0.008800 0.400661 4 C -0.044129 0.400251 -0.040158 5.168936 -0.061164 -0.052563 5 H -0.033006 0.335264 0.008800 -0.061164 0.508090 -0.002110 6 C -0.044081 -0.040089 0.400661 -0.052563 -0.002110 5.168221 7 H -0.033018 0.008791 0.335323 -0.002109 0.000041 -0.061125 8 C -0.036344 -0.097985 -0.097857 0.533253 0.004774 0.533035 9 H 0.003449 -0.011742 0.001726 0.298373 0.003580 0.004879 10 H 0.003454 0.001726 -0.011771 0.004888 0.000006 0.298350 11 H -0.000298 0.003758 0.003756 -0.025022 -0.000082 -0.024953 7 8 9 10 11 1 N -0.033018 -0.036344 0.003449 0.003454 -0.000298 2 C 0.008791 -0.097985 -0.011742 0.001726 0.003758 3 C 0.335323 -0.097857 0.001726 -0.011771 0.003756 4 C -0.002109 0.533253 0.298373 0.004888 -0.025022 5 H 0.000041 0.004774 0.003580 0.000006 -0.000082 6 C -0.061125 0.533035 0.004879 0.298350 -0.024953 7 H 0.507989 0.004772 0.000006 0.003573 -0.000082 8 C 0.004772 5.029125 -0.014309 -0.014327 0.324436 9 H 0.000006 -0.014309 0.488887 -0.000077 -0.001718 10 H 0.003573 -0.014327 -0.000077 0.489225 -0.001722 11 H -0.000082 0.324436 -0.001718 -0.001722 0.488598 Mulliken atomic charges: 1 1 N -0.025356 2 C -0.301947 3 C -0.301941 4 C -0.180556 5 H 0.235807 6 C -0.180224 7 H 0.235839 8 C -0.168573 9 H 0.226945 10 H 0.226675 11 H 0.233331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025356 2 C -0.066140 3 C -0.066102 4 C 0.046389 5 H 0.000000 6 C 0.046451 7 H 0.000000 8 C 0.064759 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -2.6773 Z= 0.0000 Tot= 2.6773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4089 YY= -36.8085 ZZ= -38.2004 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0637 YY= -2.3359 ZZ= -3.7278 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0103 YYY= -19.1685 ZZZ= 0.0000 XYY= -0.0004 XXY= 1.9565 XXZ= 0.0000 XZZ= -0.0004 YZZ= 1.3394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4345 YYYY= -286.2906 ZZZZ= -42.0116 XXXY= 0.0137 XXXZ= -0.0001 YYYX= 0.0149 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6892 XXZZ= -59.4244 YYZZ= -57.7629 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0056 N-N= 2.038697404078D+02 E-N=-9.836075925760D+02 KE= 2.466901325474D+02 Exact polarizability: 67.200 0.002 62.096 0.000 0.000 23.024 Approx polarizability: 110.554 0.001 106.621 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:23:32 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:23:32 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778131231 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 Fri Oct 31 02:23:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:23:33 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:23:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:23:34 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420653649 DIIS: error= 4.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420653649 IErMin= 1 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.98D-04 OVMax= 1.58D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421003082 Delta-E= -0.000000349432 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421003082 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-01 0.109D+01 Coeff: -0.868D-01 0.109D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.83D-05 DE=-3.49D-07 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421006859 Delta-E= -0.000000003778 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421006859 IErMin= 3 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02-0.107D-02 0.100D+01 Coeff: -0.119D-02-0.107D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421006889 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421006889 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 7.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.299D-01 0.286D+00 0.742D+00 Coeff: 0.195D-02-0.299D-01 0.286D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=7.99D-07 DE=-2.95D-11 OVMax= 9.13D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421006890 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421006890 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Coeff: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.87D-07 DE=-9.09D-13 OVMax= 5.75D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421006892 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421006892 IErMin= 6 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.426D-02-0.102D-02 0.972D-01 0.162D+00 0.746D+00 Coeff: 0.325D-03-0.426D-02-0.102D-02 0.972D-01 0.162D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=8.90D-08 DE=-1.88D-12 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -248.239421007 A.U. after 6 cycles Convg = 0.7297D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906615173D+02 PE=-9.836241315863D+02 EE= 2.848162359390D+02 Leave Link 502 at Fri Oct 31 02:23:35 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:23:35 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.72D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.20D-03 Max=2.81D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.48D-04 Max=9.99D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.89D-04 Max=5.23D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.96D-04 Max=2.78D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.39D-05 Max=4.12D-04 LinEq1: Iter= 13 NonCon= 21 RMS=7.99D-06 Max=2.68D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.10D-06 Max=6.90D-05 LinEq1: Iter= 15 NonCon= 12 RMS=5.30D-07 Max=1.10D-05 LinEq1: Iter= 16 NonCon= 9 RMS=2.45D-07 Max=4.96D-06 LinEq1: Iter= 17 NonCon= 7 RMS=5.58D-08 Max=5.98D-07 LinEq1: Iter= 18 NonCon= 3 RMS=1.04D-08 Max=1.51D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.67D-09 Max=2.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.578211D-04 0.620946D+02 3 0.894850D-02 -0.389078D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.598129D-04 0.634979D+02 3 0.948342D-02 -0.411642D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.610283D-04 0.643209D+02 3 0.981520D-02 -0.425320D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.629104D-04 0.655463D+02 3 0.103394D-01 -0.446349D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.696082D-04 0.694234D+02 3 0.123711D-01 -0.519111D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.754077D-04 0.722363D+02 3 0.146174D-01 -0.580527D-02 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.827990D-04 0.752570D+02 3 0.198406D-01 -0.666503D-02 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.578211D-04 0.894850D-02 2-0.578211D-04 0.620946D+02-0.389078D-02 3 0.894850D-02-0.389078D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.598129D-04 0.948342D-02 2-0.598129D-04 0.634979D+02-0.411642D-02 3 0.948342D-02-0.411642D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.610283D-04 0.981520D-02 2-0.610283D-04 0.643209D+02-0.425320D-02 3 0.981520D-02-0.425320D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.629104D-04 0.103394D-01 2-0.629104D-04 0.655463D+02-0.446349D-02 3 0.103394D-01-0.446349D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.696082D-04 0.123711D-01 2-0.696082D-04 0.694234D+02-0.519111D-02 3 0.123711D-01-0.519111D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.754077D-04 0.146174D-01 2-0.754077D-04 0.722363D+02-0.580527D-02 3 0.146174D-01-0.580527D-02 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.827990D-04 0.198406D-01 2-0.827990D-04 0.752570D+02-0.666503D-02 3 0.198406D-01-0.666503D-02 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:23:46 2008, MaxMem= 1009254400 cpu: 167.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61636 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228929 5.408081 -0.040038 0.008796 0.400529 4 C -0.044064 0.400530 -0.040038 5.168208 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533162 0.004765 0.533163 9 H 0.003454 -0.011765 0.001724 0.298365 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011765 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533162 0.298365 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029665 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489220 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489218 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180102 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226681 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066156 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064531 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0006 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0019 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0019 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0181 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0086 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0056 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0279 YYYX= -0.0005 YYYZ= 0.0151 ZZZX= -0.0233 ZZZY= 0.0137 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0079 YYXZ= -0.0090 ZZXY= 0.0000 N-N= 2.038778131231D+02 E-N=-9.836241303077D+02 KE= 2.466906615173D+02 Exact polarizability: 67.196 0.000 62.095 0.009 -0.004 23.023 Approx polarizability: 110.529 0.000 106.620 0.021 -0.009 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:23:47 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:23:47 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778131199 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 Fri Oct 31 02:23:48 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:23:48 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:23:48 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:23:49 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420654157 DIIS: error= 4.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420654157 IErMin= 1 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.98D-04 OVMax= 1.58D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421003589 Delta-E= -0.000000349432 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421003589 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-01 0.109D+01 Coeff: -0.868D-01 0.109D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.83D-05 DE=-3.49D-07 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421007368 Delta-E= -0.000000003778 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421007368 IErMin= 3 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02-0.107D-02 0.100D+01 Coeff: -0.119D-02-0.107D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421007396 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421007396 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.299D-01 0.286D+00 0.742D+00 Coeff: 0.195D-02-0.299D-01 0.286D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=7.99D-07 DE=-2.84D-11 OVMax= 9.12D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421007398 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421007398 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Coeff: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.87D-07 DE=-1.42D-12 OVMax= 5.75D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421007399 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421007399 IErMin= 6 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.426D-02-0.102D-02 0.972D-01 0.162D+00 0.746D+00 Coeff: 0.325D-03-0.426D-02-0.102D-02 0.972D-01 0.162D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=8.90D-08 DE=-1.71D-12 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -248.239421007 A.U. after 6 cycles Convg = 0.7297D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906615159D+02 PE=-9.836241315793D+02 EE= 2.848162359361D+02 Leave Link 502 at Fri Oct 31 02:23:50 2008, MaxMem= 1009254400 cpu: 13.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:23:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.72D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.20D-03 Max=2.81D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.47D-04 Max=1.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.89D-04 Max=5.23D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.96D-04 Max=2.78D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.35D-05 Max=4.12D-04 LinEq1: Iter= 13 NonCon= 21 RMS=7.79D-06 Max=2.26D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.03D-06 Max=7.37D-05 LinEq1: Iter= 15 NonCon= 12 RMS=5.30D-07 Max=1.10D-05 LinEq1: Iter= 16 NonCon= 9 RMS=2.46D-07 Max=4.98D-06 LinEq1: Iter= 17 NonCon= 8 RMS=5.57D-08 Max=5.98D-07 LinEq1: Iter= 18 NonCon= 3 RMS=1.04D-08 Max=1.50D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.67D-09 Max=2.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.578106D-04 0.620946D+02 3 -0.895806D-02 0.386873D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.598042D-04 0.634979D+02 3 -0.949208D-02 0.409182D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.610206D-04 0.643209D+02 3 -0.982327D-02 0.422697D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.629045D-04 0.655463D+02 3 -0.103465D-01 0.443457D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.696082D-04 0.694234D+02 3 -0.123737D-01 0.515074D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.754098D-04 0.722363D+02 3 -0.146139D-01 0.575061D-02 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.827795D-04 0.752570D+02 3 -0.198205D-01 0.657395D-02 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.578106D-04-0.895806D-02 2-0.578106D-04 0.620946D+02 0.386873D-02 3-0.895806D-02 0.386873D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.598042D-04-0.949208D-02 2-0.598042D-04 0.634979D+02 0.409182D-02 3-0.949208D-02 0.409182D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.610206D-04-0.982327D-02 2-0.610206D-04 0.643209D+02 0.422697D-02 3-0.982327D-02 0.422697D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.629045D-04-0.103465D-01 2-0.629045D-04 0.655463D+02 0.443457D-02 3-0.103465D-01 0.443457D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.696082D-04-0.123737D-01 2-0.696082D-04 0.694234D+02 0.515074D-02 3-0.123737D-01 0.515074D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.754098D-04-0.146139D-01 2-0.754098D-04 0.722363D+02 0.575061D-02 3-0.146139D-01 0.575061D-02 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.827795D-04-0.198205D-01 2-0.827795D-04 0.752570D+02 0.657395D-02 3-0.198205D-01 0.657395D-02 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:24:01 2008, MaxMem= 1009254400 cpu: 165.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61636 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228929 5.408081 -0.040038 0.008796 0.400529 4 C -0.044064 0.400530 -0.040038 5.168208 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533162 0.004765 0.533163 9 H 0.003454 -0.011765 0.001724 0.298365 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011765 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533162 0.298365 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029665 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489220 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489218 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180102 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226681 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066156 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064531 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0006 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0018 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0018 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0181 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0087 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0055 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0278 YYYX= -0.0005 YYYZ= -0.0151 ZZZX= 0.0233 ZZZY= -0.0137 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0078 YYXZ= 0.0090 ZZXY= 0.0000 N-N= 2.038778131199D+02 E-N=-9.836241303009D+02 KE= 2.466906615159D+02 Exact polarizability: 67.196 0.000 62.095 -0.009 0.004 23.023 Approx polarizability: 110.529 0.000 106.620 -0.021 0.009 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:24:02 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 4 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:24:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8737531069 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 Fri Oct 31 02:24:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:24:03 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:24:04 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:24:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420647999 DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420647999 IErMin= 1 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.43D-04 OVMax= 1.05D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420732722 Delta-E= -0.000000084724 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420732722 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=1.45D-04 DE=-8.47D-08 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420752905 Delta-E= -0.000000020183 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420752905 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.407D+00 0.578D+00 Coeff: 0.153D-01 0.407D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.38D-05 DE=-2.02D-08 OVMax= 6.79D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420771553 Delta-E= -0.000000018648 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420771553 IErMin= 4 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02 0.213D+00 0.327D+00 0.459D+00 Coeff: 0.111D-02 0.213D+00 0.327D+00 0.459D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=8.27D-06 DE=-1.86D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420772196 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420772196 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.412D-01 0.718D-01 0.196D+00 0.693D+00 Coeff: -0.182D-02 0.412D-01 0.718D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.43D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420772220 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420772220 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.226D-02 0.860D-02 0.603D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.226D-02 0.860D-02 0.603D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=6.28D-07 DE=-2.38D-11 OVMax= 1.14D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420772226 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420772226 IErMin= 7 ErrMin= 8.42D-08 ErrMax= 8.42D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 4.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03-0.375D-03 0.168D-02 0.238D-01 0.173D+00 0.293D+00 Coeff-Com: 0.509D+00 Coeff: -0.547D-03-0.375D-03 0.168D-02 0.238D-01 0.173D+00 0.293D+00 Coeff: 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.04D-07 DE=-5.46D-12 OVMax= 3.26D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420772226 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420772226 IErMin= 8 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 3.19D-14 BMatP= 2.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-04-0.422D-03-0.348D-03 0.307D-02 0.316D-01 0.658D-01 Coeff-Com: 0.283D+00 0.617D+00 Coeff: -0.895D-04-0.422D-03-0.348D-03 0.307D-02 0.316D-01 0.658D-01 Coeff: 0.283D+00 0.617D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=7.90D-08 DE=-2.84D-13 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.239420772 A.U. after 8 cycles Convg = 0.4260D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466895134111D+02 PE=-9.836150828572D+02 EE= 2.848123955671D+02 Leave Link 502 at Fri Oct 31 02:24:05 2008, MaxMem= 1009254400 cpu: 15.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:24:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.00D-03 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.00D-04 Max=1.50D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.20D-04 Max=3.43D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.74D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.49D-05 Max=2.76D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.38D-05 Max=4.11D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.34D-06 Max=1.37D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.73D-07 Max=1.36D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.20D-07 Max=2.76D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.88D-08 Max=8.88D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.14D-08 Max=2.64D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.01D-09 Max=8.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672111D+02 2 0.667603D-02 0.620995D+02 3 -0.478331D-05 -0.110264D-04 0.230242D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687803D+02 2 0.689141D-02 0.635029D+02 3 -0.433636D-05 -0.123020D-04 0.232775D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697061D+02 2 0.701641D-02 0.643260D+02 3 -0.403970D-05 -0.131218D-04 0.234297D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710935D+02 2 0.720061D-02 0.655514D+02 3 -0.354073D-05 -0.144637D-04 0.236645D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755735D+02 2 0.776595D-02 0.694287D+02 3 -0.126998D-05 -0.201890D-04 0.245426D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789454D+02 2 0.815556D-02 0.722417D+02 3 0.177504D-05 -0.273332D-04 0.255180D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827431D+02 2 0.854789D-02 0.752626D+02 3 0.100239D-04 -0.455546D-04 0.278990D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672111D+02 0.667603D-02-0.478331D-05 2 0.667603D-02 0.620995D+02-0.110264D-04 3-0.478331D-05-0.110264D-04 0.230242D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687803D+02 0.689141D-02-0.433636D-05 2 0.689141D-02 0.635029D+02-0.123020D-04 3-0.433636D-05-0.123020D-04 0.232775D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697061D+02 0.701641D-02-0.403970D-05 2 0.701641D-02 0.643260D+02-0.131218D-04 3-0.403970D-05-0.131218D-04 0.234297D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710935D+02 0.720061D-02-0.354073D-05 2 0.720061D-02 0.655514D+02-0.144637D-04 3-0.354073D-05-0.144637D-04 0.236645D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755735D+02 0.776595D-02-0.126998D-05 2 0.776595D-02 0.694287D+02-0.201890D-04 3-0.126998D-05-0.201890D-04 0.245426D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789454D+02 0.815556D-02 0.177504D-05 2 0.815556D-02 0.722417D+02-0.273332D-04 3 0.177504D-05-0.273332D-04 0.255180D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827431D+02 0.854789D-02 0.100239D-04 2 0.854789D-02 0.752626D+02-0.455546D-04 3 0.100239D-04-0.455546D-04 0.278990D+02 Leave Link 1002 at Fri Oct 31 02:24:17 2008, MaxMem= 1009254400 cpu: 166.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23623 -10.23617 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95220 -0.81306 -0.77166 -0.63802 Alpha occ. eigenvalues -- -0.63626 -0.53597 -0.48699 -0.48097 -0.44156 Alpha occ. eigenvalues -- -0.41213 -0.40107 -0.37451 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14357 Alpha virt. eigenvalues -- 0.14799 0.17334 0.17593 0.21018 0.23339 Alpha virt. eigenvalues -- 0.26759 0.26798 0.28955 0.31159 0.34554 Alpha virt. eigenvalues -- 0.35211 0.36094 0.37815 0.40562 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43816 0.45214 0.48560 0.50334 Alpha virt. eigenvalues -- 0.56571 0.61638 0.63995 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70495 0.71335 0.90008 1.05017 1.06382 Alpha virt. eigenvalues -- 1.07280 1.09286 1.14265 1.18950 1.20927 Alpha virt. eigenvalues -- 1.36765 1.44138 1.66473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164401 0.522381 0.522527 -0.044038 -0.032989 -0.044066 2 C 0.522381 5.407888 -0.228849 0.400492 0.335289 -0.040046 3 C 0.522527 -0.228849 5.408059 -0.040062 0.008776 0.400511 4 C -0.044038 0.400492 -0.040062 5.168261 -0.061162 -0.052759 5 H -0.032989 0.335289 0.008776 -0.061162 0.508430 -0.002107 6 C -0.044066 -0.040046 0.400511 -0.052759 -0.002107 5.168252 7 H -0.033010 0.008795 0.335289 -0.002109 0.000041 -0.061138 8 C -0.036458 -0.097982 -0.097939 0.533115 0.004774 0.533151 9 H 0.003453 -0.011782 0.001722 0.298402 0.003568 0.004900 10 H 0.003455 0.001723 -0.011762 0.004899 0.000006 0.298359 11 H -0.000298 0.003750 0.003747 -0.024945 -0.000082 -0.024962 7 8 9 10 11 1 N -0.033010 -0.036458 0.003453 0.003455 -0.000298 2 C 0.008795 -0.097982 -0.011782 0.001723 0.003750 3 C 0.335289 -0.097939 0.001722 -0.011762 0.003747 4 C -0.002109 0.533115 0.298402 0.004899 -0.024945 5 H 0.000041 0.004774 0.003568 0.000006 -0.000082 6 C -0.061138 0.533151 0.004900 0.298359 -0.024962 7 H 0.508013 0.004766 0.000006 0.003576 -0.000082 8 C 0.004766 5.029751 -0.014365 -0.014363 0.324403 9 H 0.000006 -0.014365 0.489190 -0.000077 -0.001722 10 H 0.003576 -0.014363 -0.000077 0.489217 -0.001723 11 H -0.000082 0.324403 -0.001722 -0.001723 0.488537 Mulliken atomic charges: 1 1 N -0.025358 2 C -0.301657 3 C -0.302020 4 C -0.180094 5 H 0.235456 6 C -0.180097 7 H 0.235853 8 C -0.168853 9 H 0.226702 10 H 0.226690 11 H 0.233377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025358 2 C -0.066201 3 C -0.066167 4 C 0.046609 5 H 0.000000 6 C 0.046593 7 H 0.000000 8 C 0.064524 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.6785 Z= 0.0000 Tot= 2.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4118 YY= -36.8086 ZZ= -38.2004 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0618 YY= -2.3350 ZZ= -3.7268 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= -19.1950 ZZZ= 0.0000 XYY= -0.0038 XXY= 1.9535 XXZ= 0.0000 XZZ= -0.0026 YZZ= 1.3341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4827 YYYY= -286.2420 ZZZZ= -42.0098 XXXY= -0.0032 XXXZ= -0.0001 YYYX= -0.0118 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6920 XXZZ= -59.4306 YYZZ= -57.7574 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0033 N-N= 2.038737531069D+02 E-N=-9.836150817270D+02 KE= 2.466895134111D+02 Exact polarizability: 67.211 0.007 62.099 0.000 0.000 23.024 Approx polarizability: 110.547 0.005 106.625 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:24:17 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:24:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8818974250 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 Fri Oct 31 02:24:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:24:18 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:24:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:24:19 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420644179 DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420644179 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.43D-04 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420729072 Delta-E= -0.000000084893 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420729072 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=1.45D-04 DE=-8.49D-08 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420749159 Delta-E= -0.000000020087 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420749159 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01 0.407D+00 0.577D+00 Coeff: 0.154D-01 0.407D+00 0.577D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.39D-05 DE=-2.01D-08 OVMax= 6.80D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420767844 Delta-E= -0.000000018684 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420767844 IErMin= 4 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02 0.213D+00 0.327D+00 0.459D+00 Coeff: 0.117D-02 0.213D+00 0.327D+00 0.459D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=8.28D-06 DE=-1.87D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420768487 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420768487 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.410D-01 0.714D-01 0.196D+00 0.693D+00 Coeff: -0.181D-02 0.410D-01 0.714D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.43D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420768510 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420768510 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.224D-02 0.857D-02 0.605D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.224D-02 0.857D-02 0.605D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=6.27D-07 DE=-2.38D-11 OVMax= 1.13D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420768516 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420768516 IErMin= 7 ErrMin= 8.40D-08 ErrMax= 8.40D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03-0.375D-03 0.168D-02 0.239D-01 0.173D+00 0.292D+00 Coeff-Com: 0.510D+00 Coeff: -0.546D-03-0.375D-03 0.168D-02 0.239D-01 0.173D+00 0.292D+00 Coeff: 0.510D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.05D-07 DE=-5.51D-12 OVMax= 3.26D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420768516 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420768516 IErMin= 8 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04-0.423D-03-0.351D-03 0.305D-02 0.313D-01 0.654D-01 Coeff-Com: 0.284D+00 0.618D+00 Coeff: -0.887D-04-0.423D-03-0.351D-03 0.305D-02 0.313D-01 0.654D-01 Coeff: 0.284D+00 0.618D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=7.87D-08 DE=-4.55D-13 OVMax= 1.16D-07 SCF Done: E(RB+HF-LYP) = -248.239420769 A.U. after 8 cycles Convg = 0.4254D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918154647D+02 PE=-9.836332293307D+02 EE= 2.848200956726D+02 Leave Link 502 at Fri Oct 31 02:24:20 2008, MaxMem= 1009254400 cpu: 17.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:24:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.95D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=3.80D-04 Max=1.12D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.10D-04 Max=3.34D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.73D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.49D-05 Max=2.76D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.38D-05 Max=4.12D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.32D-06 Max=1.37D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.67D-07 Max=1.36D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.15D-07 Max=2.76D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.79D-08 Max=8.93D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.13D-08 Max=2.51D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.82D-09 Max=7.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671818D+02 2 -0.676224D-02 0.620896D+02 3 -0.477641D-05 -0.110220D-04 0.230226D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687504D+02 2 -0.698011D-02 0.634929D+02 3 -0.432915D-05 -0.122974D-04 0.232758D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696759D+02 2 -0.710666D-02 0.643158D+02 3 -0.403230D-05 -0.131171D-04 0.234280D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710628D+02 2 -0.729330D-02 0.655411D+02 3 -0.353305D-05 -0.144588D-04 0.236627D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755414D+02 2 -0.786775D-02 0.694180D+02 3 -0.126141D-05 -0.201827D-04 0.245403D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789122D+02 2 -0.826583D-02 0.722308D+02 3 0.178426D-05 -0.273236D-04 0.255149D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827087D+02 2 -0.866991D-02 0.752514D+02 3 0.100324D-04 -0.455256D-04 0.278926D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671818D+02-0.676224D-02-0.477641D-05 2-0.676224D-02 0.620896D+02-0.110220D-04 3-0.477641D-05-0.110220D-04 0.230226D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687504D+02-0.698011D-02-0.432915D-05 2-0.698011D-02 0.634929D+02-0.122974D-04 3-0.432915D-05-0.122974D-04 0.232758D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696759D+02-0.710666D-02-0.403230D-05 2-0.710666D-02 0.643158D+02-0.131171D-04 3-0.403230D-05-0.131171D-04 0.234280D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710628D+02-0.729330D-02-0.353305D-05 2-0.729330D-02 0.655411D+02-0.144588D-04 3-0.353305D-05-0.144588D-04 0.236627D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755414D+02-0.786775D-02-0.126141D-05 2-0.786775D-02 0.694180D+02-0.201827D-04 3-0.126141D-05-0.201827D-04 0.245403D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789122D+02-0.826583D-02 0.178426D-05 2-0.826583D-02 0.722308D+02-0.273236D-04 3 0.178426D-05-0.273236D-04 0.255149D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827087D+02-0.866991D-02 0.100324D-04 2-0.866991D-02 0.752514D+02-0.455256D-04 3 0.100324D-04-0.455256D-04 0.278926D+02 Leave Link 1002 at Fri Oct 31 02:24:31 2008, MaxMem= 1009254400 cpu: 166.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23614 -10.23608 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21579 -0.95218 -0.81304 -0.77168 -0.63807 Alpha occ. eigenvalues -- -0.63627 -0.53605 -0.48698 -0.48105 -0.44162 Alpha occ. eigenvalues -- -0.41215 -0.40105 -0.37455 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03702 -0.02602 0.11968 0.13655 0.14369 Alpha virt. eigenvalues -- 0.14800 0.17346 0.17607 0.21020 0.23339 Alpha virt. eigenvalues -- 0.26757 0.26813 0.28956 0.31182 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36081 0.37817 0.40560 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45224 0.48554 0.50333 Alpha virt. eigenvalues -- 0.56568 0.61635 0.63986 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71336 0.90017 1.05017 1.06395 Alpha virt. eigenvalues -- 1.07311 1.09285 1.14282 1.18989 1.20962 Alpha virt. eigenvalues -- 1.36780 1.44138 1.66463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164330 0.522636 0.522490 -0.044090 -0.033039 -0.044062 2 C 0.522636 5.408279 -0.229011 0.400567 0.335315 -0.040029 3 C 0.522490 -0.229011 5.408105 -0.040013 0.008816 0.400548 4 C -0.044090 0.400567 -0.040013 5.168158 -0.061111 -0.052752 5 H -0.033039 0.335315 0.008816 -0.061111 0.507584 -0.002112 6 C -0.044062 -0.040029 0.400548 -0.052752 -0.002112 5.168167 7 H -0.033018 0.008797 0.335315 -0.002110 0.000041 -0.061136 8 C -0.036464 -0.097922 -0.097966 0.533211 0.004756 0.533175 9 H 0.003455 -0.011747 0.001725 0.298326 0.003583 0.004897 10 H 0.003454 0.001725 -0.011767 0.004899 0.000006 0.298369 11 H -0.000299 0.003746 0.003748 -0.024970 -0.000083 -0.024953 7 8 9 10 11 1 N -0.033018 -0.036464 0.003455 0.003454 -0.000299 2 C 0.008797 -0.097922 -0.011747 0.001725 0.003746 3 C 0.335315 -0.097966 0.001725 -0.011767 0.003748 4 C -0.002110 0.533211 0.298326 0.004899 -0.024970 5 H 0.000041 0.004756 0.003583 0.000006 -0.000083 6 C -0.061136 0.533175 0.004897 0.298369 -0.024953 7 H 0.508004 0.004764 0.000006 0.003575 -0.000082 8 C 0.004764 5.029577 -0.014356 -0.014358 0.324418 9 H 0.000006 -0.014356 0.489248 -0.000077 -0.001723 10 H 0.003575 -0.014358 -0.000077 0.489221 -0.001722 11 H -0.000082 0.324418 -0.001723 -0.001722 0.488546 Mulliken atomic charges: 1 1 N -0.025394 2 C -0.302355 3 C -0.301991 4 C -0.180114 5 H 0.236243 6 C -0.180112 7 H 0.235844 8 C -0.168835 9 H 0.226663 10 H 0.226676 11 H 0.233374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025394 2 C -0.066112 3 C -0.066147 4 C 0.046548 5 H 0.000000 6 C 0.046565 7 H 0.000000 8 C 0.064540 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6778 Z= 0.0000 Tot= 2.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4116 YY= -36.8063 ZZ= -38.1988 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0606 YY= -2.3340 ZZ= -3.7266 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0033 YYY= -19.1877 ZZZ= 0.0000 XYY= 0.0035 XXY= 1.9544 XXZ= 0.0000 XZZ= 0.0026 YZZ= 1.3361 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4465 YYYY= -286.2270 ZZZZ= -42.0082 XXXY= 0.0034 XXXZ= -0.0001 YYYX= 0.0109 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6792 XXZZ= -59.4166 YYZZ= -57.7546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0033 N-N= 2.038818974250D+02 E-N=-9.836332304642D+02 KE= 2.466918154647D+02 Exact polarizability: 67.182 -0.007 62.090 0.000 0.000 23.023 Approx polarizability: 110.511 -0.005 106.614 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:24:32 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:24:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8752948452 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 Fri Oct 31 02:24:34 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:24:34 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:24:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:24:35 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420897134 DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420897134 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.81D-06 MaxDP=1.15D-04 OVMax= 7.41D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420954941 Delta-E= -0.000000057807 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420954941 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D+00 0.744D+00 Coeff: 0.256D+00 0.744D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.26D-05 DE=-5.78D-08 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420955840 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420955840 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.50D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-02 0.485D+00 0.509D+00 Coeff: 0.576D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.99D-10 OVMax= 5.88D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420967115 Delta-E= -0.000000011275 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420967115 IErMin= 4 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 9.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.254D+00 0.295D+00 0.454D+00 Coeff: -0.302D-02 0.254D+00 0.295D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=5.68D-06 DE=-1.13D-08 OVMax= 9.35D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420967459 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420967459 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.613D-01 0.842D-01 0.233D+00 0.624D+00 Coeff: -0.294D-02 0.613D-01 0.842D-01 0.233D+00 0.624D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.29D-06 DE=-3.44D-10 OVMax= 2.36D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420967478 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420967478 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.673D-02 0.164D-01 0.831D-01 0.365D+00 0.531D+00 Coeff: -0.146D-02 0.673D-02 0.164D-01 0.831D-01 0.365D+00 0.531D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=7.62D-07 DE=-1.84D-11 OVMax= 9.16D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420967481 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420967481 IErMin= 7 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.131D-02 0.568D-02 0.352D-01 0.170D+00 0.310D+00 Coeff-Com: 0.479D+00 Coeff: -0.675D-03 0.131D-02 0.568D-02 0.352D-01 0.170D+00 0.310D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.42D-07 DE=-3.87D-12 OVMax= 2.92D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420967482 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420967482 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 3.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-04-0.567D-03-0.403D-04 0.337D-02 0.211D-01 0.623D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.796D-04-0.567D-03-0.403D-04 0.337D-02 0.211D-01 0.623D-01 Coeff: 0.216D+00 0.698D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=5.19D-08 DE=-1.14D-13 OVMax= 7.62D-08 SCF Done: E(RB+HF-LYP) = -248.239420967 A.U. after 8 cycles Convg = 0.2976D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466899960938D+02 PE=-9.836186293547D+02 EE= 2.848139174483D+02 Leave Link 502 at Fri Oct 31 02:24:37 2008, MaxMem= 1009254400 cpu: 16.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:24:37 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.91D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=3.00D-04 Max=8.47D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-04 Max=4.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.70D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.25D-05 Max=2.69D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.22D-05 Max=3.40D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.26D-06 Max=1.34D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.54D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.45D-08 Max=2.75D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.34D-08 Max=1.00D-06 LinEq1: Iter= 18 NonCon= 1 RMS=9.24D-09 Max=1.41D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.29D-09 Max=4.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672020D+02 2 0.563802D-02 0.621011D+02 3 -0.478395D-05 -0.110250D-04 0.230243D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687711D+02 2 0.577384D-02 0.635045D+02 3 -0.433685D-05 -0.123006D-04 0.232776D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696968D+02 2 0.585198D-02 0.643275D+02 3 -0.404010D-05 -0.131204D-04 0.234298D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710841D+02 2 0.596620D-02 0.655530D+02 3 -0.354101D-05 -0.144623D-04 0.236645D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755639D+02 2 0.630991D-02 0.694303D+02 3 -0.126975D-05 -0.201872D-04 0.245424D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789356D+02 2 0.654040D-02 0.722432D+02 3 0.177538D-05 -0.273293D-04 0.255173D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827330D+02 2 0.676603D-02 0.752641D+02 3 0.100210D-04 -0.455346D-04 0.278957D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672020D+02 0.563802D-02-0.478395D-05 2 0.563802D-02 0.621011D+02-0.110250D-04 3-0.478395D-05-0.110250D-04 0.230243D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687711D+02 0.577384D-02-0.433685D-05 2 0.577384D-02 0.635045D+02-0.123006D-04 3-0.433685D-05-0.123006D-04 0.232776D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696968D+02 0.585198D-02-0.404010D-05 2 0.585198D-02 0.643275D+02-0.131204D-04 3-0.404010D-05-0.131204D-04 0.234298D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710841D+02 0.596620D-02-0.354101D-05 2 0.596620D-02 0.655530D+02-0.144623D-04 3-0.354101D-05-0.144623D-04 0.236645D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755639D+02 0.630991D-02-0.126975D-05 2 0.630991D-02 0.694303D+02-0.201872D-04 3-0.126975D-05-0.201872D-04 0.245424D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789356D+02 0.654040D-02 0.177538D-05 2 0.654040D-02 0.722432D+02-0.273293D-04 3 0.177538D-05-0.273293D-04 0.255173D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827330D+02 0.676603D-02 0.100210D-04 2 0.676603D-02 0.752641D+02-0.455346D-04 3 0.100210D-04-0.455346D-04 0.278957D+02 Leave Link 1002 at Fri Oct 31 02:24:48 2008, MaxMem= 1009254400 cpu: 164.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23620 -10.23615 -10.22468 -10.21583 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81306 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63623 -0.53599 -0.48697 -0.48098 -0.44157 Alpha occ. eigenvalues -- -0.41215 -0.40106 -0.37450 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13654 0.14362 Alpha virt. eigenvalues -- 0.14799 0.17335 0.17597 0.21020 0.23334 Alpha virt. eigenvalues -- 0.26759 0.26800 0.28955 0.31168 0.34555 Alpha virt. eigenvalues -- 0.35211 0.36087 0.37814 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43814 0.45225 0.48556 0.50336 Alpha virt. eigenvalues -- 0.56567 0.61637 0.63993 0.66331 0.66998 Alpha virt. eigenvalues -- 0.70497 0.71336 0.90012 1.05016 1.06384 Alpha virt. eigenvalues -- 1.07282 1.09287 1.14270 1.18958 1.20936 Alpha virt. eigenvalues -- 1.36765 1.44136 1.66464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164402 0.522592 0.522422 -0.044069 -0.033093 -0.044053 2 C 0.522592 5.408089 -0.228924 0.400401 0.335235 -0.040039 3 C 0.522422 -0.228924 5.408169 -0.040062 0.008803 0.400529 4 C -0.044069 0.400401 -0.040062 5.168244 -0.061099 -0.052744 5 H -0.033093 0.335235 0.008803 -0.061099 0.508298 -0.002110 6 C -0.044053 -0.040039 0.400529 -0.052744 -0.002110 5.168190 7 H -0.033017 0.008794 0.335298 -0.002110 0.000041 -0.061134 8 C -0.036464 -0.097923 -0.097938 0.533152 0.004762 0.533156 9 H 0.003454 -0.011733 0.001724 0.298366 0.003564 0.004896 10 H 0.003454 0.001724 -0.011766 0.004898 0.000006 0.298371 11 H -0.000298 0.003742 0.003748 -0.024952 -0.000082 -0.024954 7 8 9 10 11 1 N -0.033017 -0.036464 0.003454 0.003454 -0.000298 2 C 0.008794 -0.097923 -0.011733 0.001724 0.003742 3 C 0.335298 -0.097938 0.001724 -0.011766 0.003748 4 C -0.002110 0.533152 0.298366 0.004898 -0.024952 5 H 0.000041 0.004762 0.003564 0.000006 -0.000082 6 C -0.061134 0.533156 0.004896 0.298371 -0.024954 7 H 0.508019 0.004766 0.000006 0.003575 -0.000082 8 C 0.004766 5.029687 -0.014378 -0.014359 0.324398 9 H 0.000006 -0.014378 0.489194 -0.000077 -0.001721 10 H 0.003575 -0.014359 -0.000077 0.489214 -0.001723 11 H -0.000082 0.324398 -0.001721 -0.001723 0.488543 Mulliken atomic charges: 1 1 N -0.025330 2 C -0.301959 3 C -0.302004 4 C -0.180026 5 H 0.235675 6 C -0.180107 7 H 0.235843 8 C -0.168860 9 H 0.226704 10 H 0.226682 11 H 0.233382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025330 2 C -0.066284 3 C -0.066161 4 C 0.046678 5 H 0.000000 6 C 0.046575 7 H 0.000000 8 C 0.064522 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -2.6780 Z= 0.0000 Tot= 2.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4140 YY= -36.8056 ZZ= -38.2002 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0593 YY= -2.3324 ZZ= -3.7269 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= -19.1913 ZZZ= 0.0000 XYY= 0.0030 XXY= 1.9536 XXZ= 0.0000 XZZ= -0.0012 YZZ= 1.3335 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4899 YYYY= -286.2371 ZZZZ= -42.0097 XXXY= -0.0061 XXXZ= -0.0001 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6811 XXZZ= -59.4263 YYZZ= -57.7590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0031 N-N= 2.038752948452D+02 E-N=-9.836186286850D+02 KE= 2.466899960938D+02 Exact polarizability: 67.202 0.006 62.101 0.000 0.000 23.024 Approx polarizability: 110.534 0.006 106.628 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:24:48 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:24:48 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8803518762 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 Fri Oct 31 02:24:48 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:24:49 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:24:49 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:24:49 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420932915 DIIS: error= 1.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420932915 IErMin= 1 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.81D-06 MaxDP=1.14D-04 OVMax= 7.38D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420990778 Delta-E= -0.000000057863 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420990778 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.24D-05 DE=-5.79D-08 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420991602 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420991602 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-02 0.485D+00 0.509D+00 Coeff: 0.580D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.24D-10 OVMax= 5.88D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239421002874 Delta-E= -0.000000011272 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421002874 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 9.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.255D+00 0.294D+00 0.454D+00 Coeff: -0.299D-02 0.255D+00 0.294D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=5.66D-06 DE=-1.13D-08 OVMax= 9.35D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421003218 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421003218 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.610D-01 0.838D-01 0.233D+00 0.625D+00 Coeff: -0.294D-02 0.610D-01 0.838D-01 0.233D+00 0.625D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.29D-06 DE=-3.43D-10 OVMax= 2.36D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239421003236 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421003236 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.675D-02 0.164D-01 0.835D-01 0.365D+00 0.530D+00 Coeff: -0.147D-02 0.675D-02 0.164D-01 0.835D-01 0.365D+00 0.530D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=7.60D-07 DE=-1.84D-11 OVMax= 9.16D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239421003240 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421003240 IErMin= 7 ErrMin= 7.25D-08 ErrMax= 7.25D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.131D-02 0.570D-02 0.353D-01 0.170D+00 0.309D+00 Coeff-Com: 0.479D+00 Coeff: -0.675D-03 0.131D-02 0.570D-02 0.353D-01 0.170D+00 0.309D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.42D-07 DE=-4.32D-12 OVMax= 2.91D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239421003241 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239421003241 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04-0.568D-03-0.406D-04 0.337D-02 0.210D-01 0.620D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.792D-04-0.568D-03-0.406D-04 0.337D-02 0.210D-01 0.620D-01 Coeff: 0.216D+00 0.698D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=5.17D-08 DE=-2.27D-13 OVMax= 7.61D-08 SCF Done: E(RB+HF-LYP) = -248.239421003 A.U. after 8 cycles Convg = 0.2973D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466913310054D+02 PE=-9.836296753923D+02 EE= 2.848185715075D+02 Leave Link 502 at Fri Oct 31 02:24:51 2008, MaxMem= 1009254400 cpu: 15.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:24:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.87D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.38D-04 Max=5.73D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.38D-04 Max=5.21D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.70D-05 Max=5.76D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.25D-05 Max=2.70D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.23D-05 Max=3.42D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.27D-06 Max=1.34D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.53D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.24D-08 Max=2.74D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.30D-08 Max=1.03D-06 LinEq1: Iter= 18 NonCon= 1 RMS=9.15D-09 Max=1.26D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.88D-09 Max=3.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671908D+02 2 -0.572294D-02 0.620880D+02 3 -0.477574D-05 -0.110235D-04 0.230225D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687596D+02 2 -0.586142D-02 0.634913D+02 3 -0.432863D-05 -0.122988D-04 0.232758D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696851D+02 2 -0.594121D-02 0.643143D+02 3 -0.403188D-05 -0.131184D-04 0.234280D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710721D+02 2 -0.605803D-02 0.655396D+02 3 -0.353280D-05 -0.144600D-04 0.236627D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755510D+02 2 -0.641138D-02 0.694165D+02 3 -0.126159D-05 -0.201845D-04 0.245405D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789220D+02 2 -0.665073D-02 0.722292D+02 3 0.178399D-05 -0.273275D-04 0.255156D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827187D+02 2 -0.688857D-02 0.752499D+02 3 0.100358D-04 -0.455459D-04 0.278959D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671908D+02-0.572294D-02-0.477574D-05 2-0.572294D-02 0.620880D+02-0.110235D-04 3-0.477574D-05-0.110235D-04 0.230225D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687596D+02-0.586142D-02-0.432863D-05 2-0.586142D-02 0.634913D+02-0.122988D-04 3-0.432863D-05-0.122988D-04 0.232758D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696851D+02-0.594121D-02-0.403188D-05 2-0.594121D-02 0.643143D+02-0.131184D-04 3-0.403188D-05-0.131184D-04 0.234280D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710721D+02-0.605803D-02-0.353280D-05 2-0.605803D-02 0.655396D+02-0.144600D-04 3-0.353280D-05-0.144600D-04 0.236627D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755510D+02-0.641138D-02-0.126159D-05 2-0.641138D-02 0.694165D+02-0.201845D-04 3-0.126159D-05-0.201845D-04 0.245405D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789220D+02-0.665073D-02 0.178399D-05 2-0.665073D-02 0.722292D+02-0.273275D-04 3 0.178399D-05-0.273275D-04 0.255156D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827187D+02-0.688857D-02 0.100358D-04 2-0.688857D-02 0.752499D+02-0.455459D-04 3 0.100358D-04-0.455459D-04 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:25:02 2008, MaxMem= 1009254400 cpu: 166.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23611 -10.22466 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95218 -0.81304 -0.77169 -0.63804 Alpha occ. eigenvalues -- -0.63629 -0.53603 -0.48700 -0.48104 -0.44161 Alpha occ. eigenvalues -- -0.41213 -0.40106 -0.37455 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13656 0.14363 Alpha virt. eigenvalues -- 0.14801 0.17346 0.17603 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26757 0.26812 0.28956 0.31173 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36088 0.37818 0.40560 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43817 0.45213 0.48559 0.50331 Alpha virt. eigenvalues -- 0.56572 0.61637 0.63988 0.66331 0.67002 Alpha virt. eigenvalues -- 0.70491 0.71334 0.90013 1.05017 1.06393 Alpha virt. eigenvalues -- 1.07308 1.09284 1.14277 1.18981 1.20952 Alpha virt. eigenvalues -- 1.36779 1.44140 1.66473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164329 0.522424 0.522595 -0.044058 -0.032934 -0.044074 2 C 0.522424 5.408077 -0.228937 0.400657 0.335369 -0.040036 3 C 0.522595 -0.228937 5.407996 -0.040013 0.008789 0.400530 4 C -0.044058 0.400657 -0.040013 5.168176 -0.061175 -0.052767 5 H -0.032934 0.335369 0.008789 -0.061175 0.507717 -0.002108 6 C -0.044074 -0.040036 0.400530 -0.052767 -0.002108 5.168229 7 H -0.033011 0.008798 0.335306 -0.002109 0.000041 -0.061139 8 C -0.036458 -0.097981 -0.097966 0.533173 0.004769 0.533169 9 H 0.003454 -0.011796 0.001724 0.298362 0.003586 0.004901 10 H 0.003455 0.001723 -0.011763 0.004900 0.000006 0.298358 11 H -0.000299 0.003754 0.003748 -0.024964 -0.000083 -0.024961 7 8 9 10 11 1 N -0.033011 -0.036458 0.003454 0.003455 -0.000299 2 C 0.008798 -0.097981 -0.011796 0.001723 0.003754 3 C 0.335306 -0.097966 0.001724 -0.011763 0.003748 4 C -0.002109 0.533173 0.298362 0.004900 -0.024964 5 H 0.000041 0.004769 0.003586 0.000006 -0.000083 6 C -0.061139 0.533169 0.004901 0.298358 -0.024961 7 H 0.507997 0.004764 0.000006 0.003575 -0.000082 8 C 0.004764 5.029641 -0.014343 -0.014362 0.324422 9 H 0.000006 -0.014343 0.489245 -0.000077 -0.001723 10 H 0.003575 -0.014362 -0.000077 0.489223 -0.001722 11 H -0.000082 0.324422 -0.001723 -0.001722 0.488540 Mulliken atomic charges: 1 1 N -0.025422 2 C -0.302052 3 C -0.302007 4 C -0.180182 5 H 0.236023 6 C -0.180101 7 H 0.235854 8 C -0.168828 9 H 0.226661 10 H 0.226684 11 H 0.233370 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025422 2 C -0.066029 3 C -0.066153 4 C 0.046479 5 H 0.000000 6 C 0.046583 7 H 0.000000 8 C 0.064542 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6784 Z= 0.0000 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4094 YY= -36.8092 ZZ= -38.1990 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0631 YY= -2.3367 ZZ= -3.7265 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0077 YYY= -19.1913 ZZZ= 0.0000 XYY= -0.0034 XXY= 1.9543 XXZ= 0.0000 XZZ= 0.0012 YZZ= 1.3367 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4393 YYYY= -286.2319 ZZZZ= -42.0083 XXXY= 0.0062 XXXZ= -0.0001 YYYX= -0.0025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6900 XXZZ= -59.4209 YYZZ= -57.7530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0031 N-N= 2.038803518762D+02 E-N=-9.836296760681D+02 KE= 2.466913310054D+02 Exact polarizability: 67.191 -0.006 62.088 0.000 0.000 23.022 Approx polarizability: 110.524 -0.006 106.611 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:25:02 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:25:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217144 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 Fri Oct 31 02:25:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:25:03 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:25:03 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:25:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421152737 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421152737 IErMin= 1 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.10D-04 OVMax= 9.75D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421211373 Delta-E= -0.000000058636 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421211373 IErMin= 2 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.99D-05 DE=-5.86D-08 OVMax= 1.45D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421212315 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421212315 IErMin= 3 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.174D+00 0.844D+00 Coeff: -0.177D-01 0.174D+00 0.844D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.92D-06 DE=-9.42D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421212351 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421212351 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 8.32D-13 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-03-0.713D-02 0.119D+00 0.889D+00 Coeff: -0.697D-03-0.713D-02 0.119D+00 0.889D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=5.20D-07 DE=-3.59D-11 OVMax= 7.86D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421212352 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421212352 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 9.06D-13 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.178D-01 0.125D-01 0.561D+00 0.444D+00 Coeff: 0.883D-03-0.178D-01 0.125D-01 0.561D+00 0.444D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.04D-07 DE=-7.39D-13 OVMax= 3.00D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421212353 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421212353 IErMin= 6 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.579D-02-0.612D-02 0.117D+00 0.154D+00 0.741D+00 Coeff: 0.375D-03-0.579D-02-0.612D-02 0.117D+00 0.154D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=5.87D-08 DE=-1.65D-12 OVMax= 9.52D-08 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.4398D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906626893D+02 PE=-9.836241494572D+02 EE= 2.848162438412D+02 Leave Link 502 at Fri Oct 31 02:25:05 2008, MaxMem= 1009254400 cpu: 13.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:25:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.65D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.07D-03 Max=1.63D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.52D-04 Max=7.28D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.04D-04 Max=5.69D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.96D-04 Max=2.53D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.82D-05 Max=7.59D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.35D-05 Max=4.11D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.47D-06 Max=5.36D-05 LinEq1: Iter= 15 NonCon= 14 RMS=4.61D-07 Max=7.80D-06 LinEq1: Iter= 16 NonCon= 8 RMS=3.42D-07 Max=6.32D-06 LinEq1: Iter= 17 NonCon= 7 RMS=5.65D-08 Max=6.06D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.00D-08 Max=1.25D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.63D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.431432D-04 0.620945D+02 3 0.167535D-02 0.723422D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.444836D-04 0.634979D+02 3 0.159096D-02 0.681082D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.453129D-04 0.643209D+02 3 0.153170D-02 0.655977D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.466170D-04 0.655463D+02 3 0.142687D-02 0.618796D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.514611D-04 0.694234D+02 3 0.884942D-03 0.516715D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.559735D-04 0.722362D+02 3 0.480360D-04 0.499584D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.624870D-04 0.752570D+02 3 -0.248175D-02 0.741971D-03 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.431432D-04 0.167535D-02 2-0.431432D-04 0.620945D+02 0.723422D-03 3 0.167535D-02 0.723422D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.444836D-04 0.159096D-02 2-0.444836D-04 0.634979D+02 0.681082D-03 3 0.159096D-02 0.681082D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.453129D-04 0.153170D-02 2-0.453129D-04 0.643209D+02 0.655977D-03 3 0.153170D-02 0.655977D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.466170D-04 0.142687D-02 2-0.466170D-04 0.655463D+02 0.618796D-03 3 0.142687D-02 0.618796D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.514611D-04 0.884942D-03 2-0.514611D-04 0.694234D+02 0.516715D-03 3 0.884942D-03 0.516715D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.559735D-04 0.480360D-04 2-0.559735D-04 0.722362D+02 0.499584D-03 3 0.480360D-04 0.499584D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.624870D-04-0.248175D-02 2-0.624870D-04 0.752570D+02 0.741971D-03 3-0.248175D-02 0.741971D-03 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:25:17 2008, MaxMem= 1009254400 cpu: 173.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168210 -0.061136 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061136 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235848 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046578 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0007 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0019 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0019 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0018 XYY= -0.0002 XXY= 1.9539 XXZ= 0.0038 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0007 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0060 YYYX= -0.0005 YYYZ= -0.0004 ZZZX= -0.0037 ZZZY= -0.0023 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0061 YYXZ= 0.0029 ZZXY= 0.0000 N-N= 2.038778217144D+02 E-N=-9.836241486465D+02 KE= 2.466906626893D+02 Exact polarizability: 67.196 0.000 62.095 0.002 0.001 23.023 Approx polarizability: 110.529 0.000 106.620 0.001 -0.001 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:25:18 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:25:18 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217136 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 Fri Oct 31 02:25:18 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:25:18 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:25:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:25:19 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421152535 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421152535 IErMin= 1 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.10D-04 OVMax= 9.75D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421211170 Delta-E= -0.000000058635 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421211170 IErMin= 2 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.99D-05 DE=-5.86D-08 OVMax= 1.45D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421212112 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421212112 IErMin= 3 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.174D+00 0.844D+00 Coeff: -0.177D-01 0.174D+00 0.844D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.92D-06 DE=-9.42D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421212148 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421212148 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 8.32D-13 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-03-0.714D-02 0.119D+00 0.889D+00 Coeff: -0.696D-03-0.714D-02 0.119D+00 0.889D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=5.20D-07 DE=-3.65D-11 OVMax= 7.86D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421212149 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421212149 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 9.05D-13 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.178D-01 0.125D-01 0.561D+00 0.444D+00 Coeff: 0.883D-03-0.178D-01 0.125D-01 0.561D+00 0.444D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.04D-07 DE=-6.25D-13 OVMax= 3.00D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421212149 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421212149 IErMin= 6 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 1.49D-14 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.579D-02-0.612D-02 0.116D+00 0.153D+00 0.742D+00 Coeff: 0.375D-03-0.579D-02-0.612D-02 0.116D+00 0.153D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=5.87D-08 DE=-6.82D-13 OVMax= 9.51D-08 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.4396D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906626893D+02 PE=-9.836241494559D+02 EE= 2.848162438409D+02 Leave Link 502 at Fri Oct 31 02:25:20 2008, MaxMem= 1009254400 cpu: 12.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:25:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.65D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.07D-03 Max=1.64D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.54D-04 Max=7.27D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.04D-04 Max=5.71D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.97D-04 Max=2.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.89D-05 Max=7.93D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.40D-05 Max=4.15D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.48D-06 Max=5.42D-05 LinEq1: Iter= 15 NonCon= 13 RMS=4.61D-07 Max=7.76D-06 LinEq1: Iter= 16 NonCon= 8 RMS=3.41D-07 Max=6.31D-06 LinEq1: Iter= 17 NonCon= 7 RMS=5.64D-08 Max=6.06D-07 LinEq1: Iter= 18 NonCon= 1 RMS=9.99D-09 Max=1.25D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.431490D-04 0.620945D+02 3 -0.168491D-02 -0.745470D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.444891D-04 0.634979D+02 3 -0.159963D-02 -0.705681D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.453181D-04 0.643209D+02 3 -0.153977D-02 -0.682216D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.466220D-04 0.655463D+02 3 -0.143394D-02 -0.647718D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.514658D-04 0.694234D+02 3 -0.887473D-03 -0.557087D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.559809D-04 0.722362D+02 3 -0.444763D-04 -0.554241D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.625150D-04 0.752570D+02 3 0.250180D-02 -0.833052D-03 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.431490D-04-0.168491D-02 2-0.431490D-04 0.620945D+02-0.745470D-03 3-0.168491D-02-0.745470D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.444891D-04-0.159963D-02 2-0.444891D-04 0.634979D+02-0.705681D-03 3-0.159963D-02-0.705681D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.453181D-04-0.153977D-02 2-0.453181D-04 0.643209D+02-0.682216D-03 3-0.153977D-02-0.682216D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.466220D-04-0.143394D-02 2-0.466220D-04 0.655463D+02-0.647718D-03 3-0.143394D-02-0.647718D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.514658D-04-0.887473D-03 2-0.514658D-04 0.694234D+02-0.557087D-03 3-0.887473D-03-0.557087D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.559809D-04-0.444763D-04 2-0.559809D-04 0.722362D+02-0.554241D-03 3-0.444763D-04-0.554241D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.625150D-04 0.250180D-02 2-0.625150D-04 0.752570D+02-0.833052D-03 3 0.250180D-02-0.833052D-03 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:25:31 2008, MaxMem= 1009254400 cpu: 166.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168210 -0.061136 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061136 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235848 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046578 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0007 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0019 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0019 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0018 XYY= -0.0002 XXY= 1.9539 XXZ= -0.0038 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0007 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0061 YYYX= -0.0005 YYYZ= 0.0004 ZZZX= 0.0037 ZZZY= 0.0024 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0061 YYXZ= -0.0030 ZZXY= 0.0000 N-N= 2.038778217136D+02 E-N=-9.836241486454D+02 KE= 2.466906626893D+02 Exact polarizability: 67.196 0.000 62.095 -0.002 -0.001 23.023 Approx polarizability: 110.529 0.000 106.620 -0.001 0.001 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:25:32 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 5 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:25:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8918829118 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 Fri Oct 31 02:25:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:25:33 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:25:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:25:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419543938 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419543938 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.77D-04 OVMax= 2.63D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419962248 Delta-E= -0.000000418310 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419962248 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.83D-04 DE=-4.18D-07 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419945879 Delta-E= 0.000000016369 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419962248 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.535D+00 0.475D+00 Coeff: -0.105D-01 0.535D+00 0.475D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.02D-04 DE= 1.64D-08 OVMax= 1.56D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420009920 Delta-E= -0.000000064040 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420009920 IErMin= 4 ErrMin= 9.13D-06 ErrMax= 9.13D-06 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Coeff: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.81D-05 DE=-6.40D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420012906 Delta-E= -0.000000002987 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420012906 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 9.14D-11 BMatP= 2.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.360D-01 0.576D-01 0.168D+00 0.742D+00 Coeff: -0.381D-02 0.360D-01 0.576D-01 0.168D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.41D-06 DE=-2.99D-09 OVMax= 3.96D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420013001 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420013001 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 9.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-03-0.196D-02 0.863D-02 0.532D-01 0.336D+00 0.605D+00 Coeff: -0.832D-03-0.196D-02 0.863D-02 0.532D-01 0.336D+00 0.605D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=9.45D-07 DE=-9.50D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420013011 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420013011 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.30D-13 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04-0.415D-02-0.142D-02 0.757D-02 0.731D-01 0.241D+00 Coeff-Com: 0.684D+00 Coeff: 0.343D-04-0.415D-02-0.142D-02 0.757D-02 0.731D-01 0.241D+00 Coeff: 0.684D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.50D-07 DE=-9.32D-12 OVMax= 5.65D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420013011 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420013011 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.214D-02-0.212D-02-0.391D-02-0.102D-01 0.458D-01 Coeff-Com: 0.398D+00 0.575D+00 Coeff: 0.131D-03-0.214D-02-0.212D-02-0.391D-02-0.102D-01 0.458D-01 Coeff: 0.398D+00 0.575D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=1.27D-07 DE=-5.68D-13 OVMax= 2.73D-07 SCF Done: E(RB+HF-LYP) = -248.239420013 A.U. after 8 cycles Convg = 0.8370D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466916399832D+02 PE=-9.836530393315D+02 EE= 2.848300964235D+02 Leave Link 502 at Fri Oct 31 02:25:35 2008, MaxMem= 1009254400 cpu: 15.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:25:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.80D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.96D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.46D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.70D-03 Max=3.88D-02 LinEq1: Iter= 9 NonCon= 21 RMS=8.17D-04 Max=2.34D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.30D-04 Max=3.62D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.91D-05 Max=5.63D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.48D-05 Max=2.86D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.05D-05 Max=1.86D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.18D-06 Max=1.54D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.94D-06 Max=3.95D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.64D-07 Max=5.25D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.79D-08 Max=8.94D-07 LinEq1: Iter= 18 NonCon= 2 RMS=8.92D-09 Max=2.96D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.61D-09 Max=8.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671945D+02 2 -0.386340D-02 0.620905D+02 3 -0.474980D-05 -0.110161D-04 0.230261D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687629D+02 2 -0.411506D-02 0.634933D+02 3 -0.430023D-05 -0.122916D-04 0.232795D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696882D+02 2 -0.427373D-02 0.643160D+02 3 -0.400200D-05 -0.131115D-04 0.234317D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710748D+02 2 -0.452721D-02 0.655408D+02 3 -0.350078D-05 -0.144534D-04 0.236665D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755521D+02 2 -0.550125D-02 0.694162D+02 3 -0.122495D-05 -0.201791D-04 0.245447D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789216D+02 2 -0.643560D-02 0.722276D+02 3 0.181476D-05 -0.273239D-04 0.255199D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827162D+02 2 -0.776504D-02 0.752467D+02 3 0.100049D-04 -0.455403D-04 0.278988D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671945D+02-0.386340D-02-0.474980D-05 2-0.386340D-02 0.620905D+02-0.110161D-04 3-0.474980D-05-0.110161D-04 0.230261D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687629D+02-0.411506D-02-0.430023D-05 2-0.411506D-02 0.634933D+02-0.122916D-04 3-0.430023D-05-0.122916D-04 0.232795D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696882D+02-0.427373D-02-0.400200D-05 2-0.427373D-02 0.643160D+02-0.131115D-04 3-0.400200D-05-0.131115D-04 0.234317D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710748D+02-0.452721D-02-0.350078D-05 2-0.452721D-02 0.655408D+02-0.144534D-04 3-0.350078D-05-0.144534D-04 0.236665D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755521D+02-0.550125D-02-0.122495D-05 2-0.550125D-02 0.694162D+02-0.201791D-04 3-0.122495D-05-0.201791D-04 0.245447D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789216D+02-0.643560D-02 0.181476D-05 2-0.643560D-02 0.722276D+02-0.273239D-04 3 0.181476D-05-0.273239D-04 0.255199D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827162D+02-0.776504D-02 0.100049D-04 2-0.776504D-02 0.752467D+02-0.455403D-04 3 0.100049D-04-0.455403D-04 0.278988D+02 Leave Link 1002 at Fri Oct 31 02:25:47 2008, MaxMem= 1009254400 cpu: 171.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23613 -10.22461 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95222 -0.81316 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53604 -0.48702 -0.48089 -0.44152 Alpha occ. eigenvalues -- -0.41221 -0.40110 -0.37452 -0.29410 -0.27346 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03699 -0.02601 0.11975 0.13651 0.14358 Alpha virt. eigenvalues -- 0.14802 0.17339 0.17594 0.21017 0.23341 Alpha virt. eigenvalues -- 0.26746 0.26808 0.28953 0.31166 0.34554 Alpha virt. eigenvalues -- 0.35210 0.36094 0.37821 0.40576 0.41501 Alpha virt. eigenvalues -- 0.43799 0.43818 0.45214 0.48568 0.50345 Alpha virt. eigenvalues -- 0.56595 0.61649 0.64007 0.66329 0.67013 Alpha virt. eigenvalues -- 0.70498 0.71337 0.90009 1.05010 1.06380 Alpha virt. eigenvalues -- 1.07302 1.09314 1.14247 1.18947 1.20942 Alpha virt. eigenvalues -- 1.36761 1.44149 1.66463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164462 0.522476 0.522559 -0.044062 -0.033019 -0.044156 2 C 0.522476 5.408043 -0.228936 0.400644 0.335306 -0.039977 3 C 0.522559 -0.228936 5.408376 -0.040154 0.008797 0.400609 4 C -0.044062 0.400644 -0.040154 5.168332 -0.061135 -0.052767 5 H -0.033019 0.335306 0.008797 -0.061135 0.508009 -0.002115 6 C -0.044156 -0.039977 0.400609 -0.052767 -0.002115 5.167182 7 H -0.033007 0.008780 0.335237 -0.002105 0.000041 -0.061040 8 C -0.036479 -0.098029 -0.097839 0.533168 0.004767 0.533373 9 H 0.003455 -0.011744 0.001732 0.298355 0.003572 0.004894 10 H 0.003466 0.001726 -0.011812 0.004910 0.000006 0.298253 11 H -0.000300 0.003744 0.003743 -0.025004 -0.000082 -0.024905 7 8 9 10 11 1 N -0.033007 -0.036479 0.003455 0.003466 -0.000300 2 C 0.008780 -0.098029 -0.011744 0.001726 0.003744 3 C 0.335237 -0.097839 0.001732 -0.011812 0.003743 4 C -0.002105 0.533168 0.298355 0.004910 -0.025004 5 H 0.000041 0.004767 0.003572 0.000006 -0.000082 6 C -0.061040 0.533373 0.004894 0.298253 -0.024905 7 H 0.507903 0.004753 0.000006 0.003564 -0.000083 8 C 0.004753 5.029560 -0.014374 -0.014420 0.324418 9 H 0.000006 -0.014374 0.489220 -0.000077 -0.001724 10 H 0.003564 -0.014420 -0.000077 0.489916 -0.001738 11 H -0.000083 0.324418 -0.001724 -0.001738 0.488456 Mulliken atomic charges: 1 1 N -0.025395 2 C -0.302032 3 C -0.302312 4 C -0.180184 5 H 0.235853 6 C -0.179351 7 H 0.235950 8 C -0.168898 9 H 0.226684 10 H 0.226208 11 H 0.233477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025395 2 C -0.066179 3 C -0.066362 4 C 0.046500 5 H 0.000000 6 C 0.046857 7 H 0.000000 8 C 0.064579 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -2.6777 Z= 0.0000 Tot= 2.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4149 YY= -36.8074 ZZ= -38.1981 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0586 YY= -2.3339 ZZ= -3.7247 XY= -0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0108 YYY= -19.1922 ZZZ= 0.0000 XYY= -0.0032 XXY= 1.9627 XXZ= 0.0000 XZZ= -0.0059 YZZ= 1.3337 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4230 YYYY= -286.2299 ZZZZ= -42.0039 XXXY= -0.0147 XXXZ= -0.0001 YYYX= -0.0067 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6799 XXZZ= -59.4123 YYZZ= -57.7539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0017 N-N= 2.038918829118D+02 E-N=-9.836530424809D+02 KE= 2.466916399832D+02 Exact polarizability: 67.194 -0.004 62.090 0.000 0.000 23.026 Approx polarizability: 110.504 -0.026 106.601 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:25:47 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:25:48 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8637722523 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 Fri Oct 31 02:25:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:25:48 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:25:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:25:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419379983 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419379983 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.77D-04 OVMax= 2.62D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419798075 Delta-E= -0.000000418092 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419798075 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.83D-04 DE=-4.18D-07 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419781544 Delta-E= 0.000000016531 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419798075 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.536D+00 0.475D+00 Coeff: -0.105D-01 0.536D+00 0.475D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.02D-04 DE= 1.65D-08 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419845663 Delta-E= -0.000000064119 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419845663 IErMin= 4 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Coeff: -0.130D-01 0.297D+00 0.299D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.81D-05 DE=-6.41D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419848635 Delta-E= -0.000000002972 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419848635 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 9.19D-11 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.362D-01 0.577D-01 0.169D+00 0.741D+00 Coeff: -0.382D-02 0.362D-01 0.577D-01 0.169D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.43D-06 DE=-2.97D-09 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419848731 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419848731 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 9.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-03-0.199D-02 0.858D-02 0.532D-01 0.334D+00 0.607D+00 Coeff: -0.829D-03-0.199D-02 0.858D-02 0.532D-01 0.334D+00 0.607D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=9.36D-07 DE=-9.53D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419848740 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419848740 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 7.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.415D-02-0.143D-02 0.744D-02 0.719D-01 0.240D+00 Coeff-Com: 0.686D+00 Coeff: 0.356D-04-0.415D-02-0.143D-02 0.744D-02 0.719D-01 0.240D+00 Coeff: 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=3.52D-07 DE=-9.38D-12 OVMax= 5.57D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419848740 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419848740 IErMin= 8 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.214D-02-0.212D-02-0.392D-02-0.101D-01 0.463D-01 Coeff-Com: 0.400D+00 0.572D+00 Coeff: 0.131D-03-0.214D-02-0.212D-02-0.392D-02-0.101D-01 0.463D-01 Coeff: 0.400D+00 0.572D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=1.29D-07 DE=-4.55D-13 OVMax= 2.75D-07 SCF Done: E(RB+HF-LYP) = -248.239419849 A.U. after 8 cycles Convg = 0.8366D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466896934231D+02 PE=-9.835952815515D+02 EE= 2.848023960274D+02 Leave Link 502 at Fri Oct 31 02:25:51 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:25:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.84D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.49D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.70D-03 Max=3.91D-02 LinEq1: Iter= 9 NonCon= 21 RMS=9.12D-04 Max=2.58D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.32D-04 Max=3.64D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.92D-05 Max=5.66D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.54D-05 Max=2.98D-04 LinEq1: Iter= 13 NonCon= 20 RMS=9.29D-06 Max=1.84D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.08D-06 Max=1.50D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.94D-06 Max=3.94D-05 LinEq1: Iter= 16 NonCon= 9 RMS=3.66D-07 Max=5.33D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.82D-08 Max=8.96D-07 LinEq1: Iter= 18 NonCon= 2 RMS=9.17D-09 Max=3.06D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.68D-09 Max=8.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671985D+02 2 0.376982D-02 0.620986D+02 3 -0.480985D-05 -0.110324D-04 0.230206D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687679D+02 2 0.401790D-02 0.635025D+02 3 -0.436522D-05 -0.123078D-04 0.232738D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696939D+02 2 0.417428D-02 0.643258D+02 3 -0.406991D-05 -0.131275D-04 0.234260D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710816D+02 2 0.442408D-02 0.655517D+02 3 -0.357294D-05 -0.144691D-04 0.236606D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755629D+02 2 0.538380D-02 0.694306D+02 3 -0.130637D-05 -0.201924D-04 0.245382D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789361D+02 2 0.630452D-02 0.722449D+02 3 0.174421D-05 -0.273331D-04 0.255130D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827356D+02 2 0.761535D-02 0.752673D+02 3 0.100516D-04 -0.455408D-04 0.278929D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671985D+02 0.376982D-02-0.480985D-05 2 0.376982D-02 0.620986D+02-0.110324D-04 3-0.480985D-05-0.110324D-04 0.230206D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687679D+02 0.401790D-02-0.436522D-05 2 0.401790D-02 0.635025D+02-0.123078D-04 3-0.436522D-05-0.123078D-04 0.232738D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696939D+02 0.417428D-02-0.406991D-05 2 0.417428D-02 0.643258D+02-0.131275D-04 3-0.406991D-05-0.131275D-04 0.234260D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710816D+02 0.442408D-02-0.357294D-05 2 0.442408D-02 0.655517D+02-0.144691D-04 3-0.357294D-05-0.144691D-04 0.236606D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755629D+02 0.538380D-02-0.130637D-05 2 0.538380D-02 0.694306D+02-0.201924D-04 3-0.130637D-05-0.201924D-04 0.245382D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789361D+02 0.630452D-02 0.174421D-05 2 0.630452D-02 0.722449D+02-0.273331D-04 3 0.174421D-05-0.273331D-04 0.255130D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827356D+02 0.761535D-02 0.100516D-04 2 0.761535D-02 0.752673D+02-0.455408D-04 3 0.100516D-04-0.455408D-04 0.278929D+02 Leave Link 1002 at Fri Oct 31 02:26:02 2008, MaxMem= 1009254400 cpu: 166.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23618 -10.23615 -10.22473 -10.21583 Alpha occ. eigenvalues -- -10.21580 -0.95216 -0.81294 -0.77168 -0.63806 Alpha occ. eigenvalues -- -0.63625 -0.53598 -0.48695 -0.48113 -0.44166 Alpha occ. eigenvalues -- -0.41207 -0.40102 -0.37453 -0.29397 -0.27347 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03707 -0.02603 0.11961 0.13658 0.14367 Alpha virt. eigenvalues -- 0.14798 0.17341 0.17607 0.21020 0.23337 Alpha virt. eigenvalues -- 0.26770 0.26805 0.28958 0.31176 0.34556 Alpha virt. eigenvalues -- 0.35214 0.36081 0.37811 0.40546 0.41501 Alpha virt. eigenvalues -- 0.43789 0.43812 0.45224 0.48546 0.50323 Alpha virt. eigenvalues -- 0.56544 0.61624 0.63975 0.66332 0.66988 Alpha virt. eigenvalues -- 0.70491 0.71334 0.90016 1.05023 1.06397 Alpha virt. eigenvalues -- 1.07289 1.09258 1.14300 1.18993 1.20945 Alpha virt. eigenvalues -- 1.36783 1.44127 1.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164270 0.522541 0.522458 -0.044066 -0.033009 -0.043972 2 C 0.522541 5.408122 -0.228924 0.400415 0.335298 -0.040098 3 C 0.522458 -0.228924 5.407788 -0.039921 0.008795 0.400450 4 C -0.044066 0.400415 -0.039921 5.168088 -0.061138 -0.052744 5 H -0.033009 0.335298 0.008795 -0.061138 0.508006 -0.002104 6 C -0.043972 -0.040098 0.400450 -0.052744 -0.002104 5.169238 7 H -0.033021 0.008812 0.335367 -0.002114 0.000041 -0.061233 8 C -0.036443 -0.097876 -0.098066 0.533157 0.004763 0.532952 9 H 0.003454 -0.011785 0.001715 0.298373 0.003578 0.004904 10 H 0.003443 0.001722 -0.011716 0.004887 0.000006 0.298475 11 H -0.000297 0.003752 0.003753 -0.024911 -0.000082 -0.025011 7 8 9 10 11 1 N -0.033021 -0.036443 0.003454 0.003443 -0.000297 2 C 0.008812 -0.097876 -0.011785 0.001722 0.003752 3 C 0.335367 -0.098066 0.001715 -0.011716 0.003753 4 C -0.002114 0.533157 0.298373 0.004887 -0.024911 5 H 0.000041 0.004763 0.003578 0.000006 -0.000082 6 C -0.061233 0.532952 0.004904 0.298475 -0.025011 7 H 0.508114 0.004778 0.000006 0.003587 -0.000082 8 C 0.004778 5.029771 -0.014348 -0.014301 0.324403 9 H 0.000006 -0.014348 0.489218 -0.000076 -0.001721 10 H 0.003587 -0.014301 -0.000076 0.488520 -0.001706 11 H -0.000082 0.324403 -0.001721 -0.001706 0.488627 Mulliken atomic charges: 1 1 N -0.025357 2 C -0.301979 3 C -0.301698 4 C -0.180025 5 H 0.235845 6 C -0.180857 7 H 0.235747 8 C -0.168791 9 H 0.226681 10 H 0.227159 11 H 0.233275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025357 2 C -0.066134 3 C -0.065952 4 C 0.046656 5 H 0.000000 6 C 0.046302 7 H 0.000000 8 C 0.064485 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -2.6787 Z= 0.0000 Tot= 2.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4086 YY= -36.8075 ZZ= -38.2010 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0638 YY= -2.3351 ZZ= -3.7287 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0109 YYY= -19.1904 ZZZ= 0.0000 XYY= 0.0028 XXY= 1.9452 XXZ= 0.0000 XZZ= 0.0059 YZZ= 1.3365 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5063 YYYY= -286.2391 ZZZZ= -42.0141 XXXY= 0.0149 XXXZ= -0.0001 YYYX= 0.0057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6913 XXZZ= -59.4348 YYZZ= -57.7581 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0017 N-N= 2.038637722523D+02 E-N=-9.835952784487D+02 KE= 2.466896934231D+02 Exact polarizability: 67.198 0.004 62.099 0.000 0.000 23.021 Approx polarizability: 110.555 0.026 106.639 0.000 0.000 29.064 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:26:03 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:26:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8859186323 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 Fri Oct 31 02:26:03 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:26:04 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:26:04 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:26:04 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419554261 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419554261 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.83D-04 OVMax= 4.07D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420010646 Delta-E= -0.000000456385 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420010646 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=2.05D-04 DE=-4.56D-07 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420030917 Delta-E= -0.000000020270 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420030917 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.465D+00 0.556D+00 Coeff: -0.217D-01 0.465D+00 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.06D-04 DE=-2.03D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420102630 Delta-E= -0.000000071713 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420102630 IErMin= 4 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 6.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Coeff: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.80D-07 MaxDP=1.63D-05 DE=-7.17D-08 OVMax= 2.33D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420104404 Delta-E= -0.000000001774 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420104404 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.130D-01 0.415D-01 0.240D+00 0.709D+00 Coeff: -0.320D-02 0.130D-01 0.415D-01 0.240D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.65D-06 DE=-1.77D-09 OVMax= 6.03D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420104555 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420104555 IErMin= 6 ErrMin= 7.68D-07 ErrMax= 7.68D-07 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-03-0.952D-02 0.197D-02 0.108D+00 0.403D+00 0.498D+00 Coeff: -0.593D-03-0.952D-02 0.197D-02 0.108D+00 0.403D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.84D-08 MaxDP=1.79D-06 DE=-1.51D-10 OVMax= 2.34D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420104575 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420104575 IErMin= 7 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.727D-02-0.638D-02 0.134D-01 0.764D-01 0.267D+00 Coeff-Com: 0.656D+00 Coeff: 0.261D-03-0.727D-02-0.638D-02 0.134D-01 0.764D-01 0.267D+00 Coeff: 0.656D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=4.83D-07 DE=-1.96D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239420104577 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420104577 IErMin= 8 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.341D-02-0.422D-02-0.486D-02-0.510D-03 0.100D+00 Coeff-Com: 0.387D+00 0.526D+00 Coeff: 0.233D-03-0.341D-02-0.422D-02-0.486D-02-0.510D-03 0.100D+00 Coeff: 0.387D+00 0.526D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.33D-07 DE=-2.27D-12 OVMax= 4.76D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239420104577 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239420104577 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04-0.841D-03-0.134D-02-0.456D-02-0.983D-02 0.168D-01 Coeff-Com: 0.113D+00 0.256D+00 0.631D+00 Coeff: 0.832D-04-0.841D-03-0.134D-02-0.456D-02-0.983D-02 0.168D-01 Coeff: 0.113D+00 0.256D+00 0.631D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=8.25D-08 DE=-5.12D-13 OVMax= 9.12D-08 SCF Done: E(RB+HF-LYP) = -248.239420105 A.U. after 9 cycles Convg = 0.3941D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912025466D+02 PE=-9.836407391275D+02 EE= 2.848241978441D+02 Leave Link 502 at Fri Oct 31 02:26:06 2008, MaxMem= 1009254400 cpu: 18.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:26:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.53D-02 Max=3.90D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.50D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.00D-03 Max=7.06D-02 LinEq1: Iter= 8 NonCon= 21 RMS=5.46D-03 Max=1.54D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.47D-03 Max=3.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.31D-04 Max=3.64D-03 LinEq1: Iter= 11 NonCon= 21 RMS=5.21D-05 Max=6.89D-04 LinEq1: Iter= 12 NonCon= 21 RMS=2.82D-05 Max=3.94D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.54D-05 Max=4.71D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.39D-06 Max=1.41D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.20D-06 Max=2.17D-05 LinEq1: Iter= 16 NonCon= 9 RMS=2.63D-07 Max=5.98D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.95D-08 Max=8.75D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.01D-08 Max=3.10D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.26D-09 Max=1.06D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.48D-10 Max=6.77D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671928D+02 2 0.238926D-02 0.620935D+02 3 -0.480998D-05 -0.110249D-04 0.230228D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687613D+02 2 0.256875D-02 0.634962D+02 3 -0.436459D-05 -0.122988D-04 0.232762D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696867D+02 2 0.267778D-02 0.643188D+02 3 -0.406873D-05 -0.131178D-04 0.234284D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710733D+02 2 0.284599D-02 0.655435D+02 3 -0.357078D-05 -0.144584D-04 0.236633D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755511D+02 2 0.343684D-02 0.694179D+02 3 -0.129918D-05 -0.201837D-04 0.245422D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789210D+02 2 0.394300D-02 0.722282D+02 3 0.175899D-05 -0.273431D-04 0.255198D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827162D+02 2 0.459655D-02 0.752455D+02 3 0.100953D-04 -0.456774D-04 0.279135D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671928D+02 0.238926D-02-0.480998D-05 2 0.238926D-02 0.620935D+02-0.110249D-04 3-0.480998D-05-0.110249D-04 0.230228D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687613D+02 0.256875D-02-0.436459D-05 2 0.256875D-02 0.634962D+02-0.122988D-04 3-0.436459D-05-0.122988D-04 0.232762D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696867D+02 0.267778D-02-0.406873D-05 2 0.267778D-02 0.643188D+02-0.131178D-04 3-0.406873D-05-0.131178D-04 0.234284D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710733D+02 0.284599D-02-0.357078D-05 2 0.284599D-02 0.655435D+02-0.144584D-04 3-0.357078D-05-0.144584D-04 0.236633D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755511D+02 0.343684D-02-0.129918D-05 2 0.343684D-02 0.694179D+02-0.201837D-04 3-0.129918D-05-0.201837D-04 0.245422D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789210D+02 0.394300D-02 0.175899D-05 2 0.394300D-02 0.722282D+02-0.273431D-04 3 0.175899D-05-0.273431D-04 0.255198D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827162D+02 0.459655D-02 0.100953D-04 2 0.459655D-02 0.752455D+02-0.456774D-04 3 0.100953D-04-0.456774D-04 0.279135D+02 Leave Link 1002 at Fri Oct 31 02:26:17 2008, MaxMem= 1009254400 cpu: 170.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23616 -10.23608 -10.22471 -10.21582 Alpha occ. eigenvalues -- -10.21579 -0.95222 -0.81300 -0.77176 -0.63798 Alpha occ. eigenvalues -- -0.63634 -0.53602 -0.48702 -0.48092 -0.44163 Alpha occ. eigenvalues -- -0.41222 -0.40109 -0.37440 -0.29397 -0.27355 Alpha occ. eigenvalues -- -0.25064 Alpha virt. eigenvalues -- -0.03709 -0.02592 0.11972 0.13648 0.14365 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17598 0.21018 0.23333 Alpha virt. eigenvalues -- 0.26758 0.26804 0.28953 0.31177 0.34551 Alpha virt. eigenvalues -- 0.35214 0.36108 0.37808 0.40570 0.41505 Alpha virt. eigenvalues -- 0.43792 0.43805 0.45233 0.48570 0.50335 Alpha virt. eigenvalues -- 0.56552 0.61649 0.64001 0.66332 0.66998 Alpha virt. eigenvalues -- 0.70519 0.71340 0.90015 1.05012 1.06392 Alpha virt. eigenvalues -- 1.07302 1.09258 1.14258 1.18956 1.20947 Alpha virt. eigenvalues -- 1.36784 1.44138 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164393 0.522682 0.522359 -0.044046 -0.033010 -0.043998 2 C 0.522682 5.408216 -0.229039 0.400398 0.335281 -0.039916 3 C 0.522359 -0.229039 5.408027 -0.039985 0.008801 0.400808 4 C -0.044046 0.400398 -0.039985 5.168197 -0.061148 -0.052948 5 H -0.033010 0.335281 0.008801 -0.061148 0.508027 -0.002110 6 C -0.043998 -0.039916 0.400808 -0.052948 -0.002110 5.167482 7 H -0.033022 0.008792 0.335340 -0.002109 0.000041 -0.061109 8 C -0.036578 -0.098047 -0.097920 0.533291 0.004758 0.533072 9 H 0.003455 -0.011758 0.001722 0.298378 0.003578 0.004909 10 H 0.003459 0.001721 -0.011787 0.004919 0.000006 0.298356 11 H -0.000298 0.003739 0.003738 -0.024962 -0.000082 -0.024893 7 8 9 10 11 1 N -0.033022 -0.036578 0.003455 0.003459 -0.000298 2 C 0.008792 -0.098047 -0.011758 0.001721 0.003739 3 C 0.335340 -0.097920 0.001722 -0.011787 0.003738 4 C -0.002109 0.533291 0.298378 0.004919 -0.024962 5 H 0.000041 0.004758 0.003578 0.000006 -0.000082 6 C -0.061109 0.533072 0.004909 0.298356 -0.024893 7 H 0.507926 0.004756 0.000006 0.003571 -0.000082 8 C 0.004756 5.030204 -0.014394 -0.014412 0.324385 9 H 0.000006 -0.014394 0.489213 -0.000076 -0.001723 10 H 0.003571 -0.014412 -0.000076 0.489551 -0.001727 11 H -0.000082 0.324385 -0.001723 -0.001727 0.488486 Mulliken atomic charges: 1 1 N -0.025396 2 C -0.302070 3 C -0.302064 4 C -0.179984 5 H 0.235859 6 C -0.179652 7 H 0.235890 8 C -0.169115 9 H 0.226691 10 H 0.226420 11 H 0.233420 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025396 2 C -0.066211 3 C -0.066174 4 C 0.046707 5 H 0.000000 6 C 0.046769 7 H 0.000000 8 C 0.064305 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -2.6790 Z= 0.0000 Tot= 2.6790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4146 YY= -36.8063 ZZ= -38.1988 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0586 YY= -2.3331 ZZ= -3.7256 XY= -0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0103 YYY= -19.2141 ZZZ= 0.0000 XYY= -0.0004 XXY= 1.9514 XXZ= 0.0000 XZZ= -0.0005 YZZ= 1.3308 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4947 YYYY= -286.1785 ZZZZ= -42.0064 XXXY= 0.0137 XXXZ= -0.0001 YYYX= 0.0149 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6820 XXZZ= -59.4227 YYZZ= -57.7491 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0056 N-N= 2.038859186323D+02 E-N=-9.836407404767D+02 KE= 2.466912025466D+02 Exact polarizability: 67.193 0.002 62.093 0.000 0.000 23.023 Approx polarizability: 110.504 0.001 106.619 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:26:18 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:26:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8697406418 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 Fri Oct 31 02:26:18 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:26:19 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:26:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:26:19 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419445201 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419445201 IErMin= 1 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=2.83D-04 OVMax= 4.06D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419901300 Delta-E= -0.000000456099 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419901300 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00 0.708D+00 Coeff: 0.292D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=2.05D-04 DE=-4.56D-07 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419921426 Delta-E= -0.000000020126 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419921426 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 8.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.466D+00 0.556D+00 Coeff: -0.218D-01 0.466D+00 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.07D-04 DE=-2.01D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419993253 Delta-E= -0.000000071827 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419993253 IErMin= 4 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 6.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Coeff: -0.160D-01 0.237D+00 0.311D+00 0.468D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.77D-07 MaxDP=1.64D-05 DE=-7.18D-08 OVMax= 2.32D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419995016 Delta-E= -0.000000001763 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419995016 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.129D-01 0.412D-01 0.240D+00 0.709D+00 Coeff: -0.319D-02 0.129D-01 0.412D-01 0.240D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=4.61D-06 DE=-1.76D-09 OVMax= 6.07D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419995166 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419995166 IErMin= 6 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03-0.956D-02 0.187D-02 0.107D+00 0.402D+00 0.498D+00 Coeff: -0.585D-03-0.956D-02 0.187D-02 0.107D+00 0.402D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=1.78D-06 DE=-1.50D-10 OVMax= 2.33D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419995185 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419995185 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.727D-02-0.639D-02 0.133D-01 0.760D-01 0.268D+00 Coeff-Com: 0.656D+00 Coeff: 0.263D-03-0.727D-02-0.639D-02 0.133D-01 0.760D-01 0.268D+00 Coeff: 0.656D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=4.80D-07 DE=-1.96D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419995188 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419995188 IErMin= 8 ErrMin= 9.41D-08 ErrMax= 9.41D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.342D-02-0.422D-02-0.487D-02-0.430D-03 0.101D+00 Coeff-Com: 0.387D+00 0.525D+00 Coeff: 0.234D-03-0.342D-02-0.422D-02-0.487D-02-0.430D-03 0.101D+00 Coeff: 0.387D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.32D-07 DE=-2.44D-12 OVMax= 4.77D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239419995188 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -248.239419995188 IErMin= 9 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-04-0.843D-03-0.134D-02-0.456D-02-0.982D-02 0.170D-01 Coeff-Com: 0.113D+00 0.257D+00 0.630D+00 Coeff: 0.834D-04-0.843D-03-0.134D-02-0.456D-02-0.982D-02 0.170D-01 Coeff: 0.113D+00 0.257D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=8.25D-08 DE= 0.00D+00 OVMax= 9.16D-08 SCF Done: E(RB+HF-LYP) = -248.239419995 A.U. after 9 cycles Convg = 0.3945D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466901325656D+02 PE=-9.836075944067D+02 EE= 2.848083012041D+02 Leave Link 502 at Fri Oct 31 02:26:21 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:26:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.19D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.58D-02 Max=3.98D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.07D-02 Max=1.53D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.09D-03 Max=7.09D-02 LinEq1: Iter= 8 NonCon= 21 RMS=5.50D-03 Max=1.55D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.51D-03 Max=3.11D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.33D-04 Max=3.71D-03 LinEq1: Iter= 11 NonCon= 21 RMS=5.13D-05 Max=6.76D-04 LinEq1: Iter= 12 NonCon= 21 RMS=2.78D-05 Max=3.92D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.54D-05 Max=4.68D-04 LinEq1: Iter= 14 NonCon= 18 RMS=6.37D-06 Max=1.43D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.21D-06 Max=2.22D-05 LinEq1: Iter= 16 NonCon= 9 RMS=2.68D-07 Max=6.03D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.96D-08 Max=8.68D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.00D-08 Max=3.08D-07 LinEq1: Iter= 19 NonCon= 1 RMS=4.28D-09 Max=1.08D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.50D-10 Max=6.81D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672000D+02 2 -0.247394D-02 0.620957D+02 3 -0.474973D-05 -0.110235D-04 0.230240D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687694D+02 2 -0.265777D-02 0.634997D+02 3 -0.430091D-05 -0.123005D-04 0.232772D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696953D+02 2 -0.276961D-02 0.643230D+02 3 -0.400322D-05 -0.131212D-04 0.234293D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710829D+02 2 -0.294243D-02 0.655491D+02 3 -0.350297D-05 -0.144641D-04 0.236639D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755638D+02 2 -0.355196D-02 0.694289D+02 3 -0.123212D-05 -0.201881D-04 0.245407D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789366D+02 2 -0.407679D-02 0.722443D+02 3 0.180013D-05 -0.273142D-04 0.255132D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827354D+02 2 -0.475716D-02 0.752686D+02 3 0.996129D-05 -0.454059D-04 0.278784D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672000D+02-0.247394D-02-0.474973D-05 2-0.247394D-02 0.620957D+02-0.110235D-04 3-0.474973D-05-0.110235D-04 0.230240D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687694D+02-0.265777D-02-0.430091D-05 2-0.265777D-02 0.634997D+02-0.123005D-04 3-0.430091D-05-0.123005D-04 0.232772D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696953D+02-0.276961D-02-0.400322D-05 2-0.276961D-02 0.643230D+02-0.131212D-04 3-0.400322D-05-0.131212D-04 0.234293D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710829D+02-0.294243D-02-0.350297D-05 2-0.294243D-02 0.655491D+02-0.144641D-04 3-0.350297D-05-0.144641D-04 0.236639D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755638D+02-0.355196D-02-0.123212D-05 2-0.355196D-02 0.694289D+02-0.201881D-04 3-0.123212D-05-0.201881D-04 0.245407D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789366D+02-0.407679D-02 0.180013D-05 2-0.407679D-02 0.722443D+02-0.273142D-04 3 0.180013D-05-0.273142D-04 0.255132D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827354D+02-0.475716D-02 0.996129D-05 2-0.475716D-02 0.752686D+02-0.454059D-04 3 0.996129D-05-0.454059D-04 0.278784D+02 Leave Link 1002 at Fri Oct 31 02:26:33 2008, MaxMem= 1009254400 cpu: 169.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23623 -10.23615 -10.22463 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95216 -0.81310 -0.77159 -0.63811 Alpha occ. eigenvalues -- -0.63618 -0.53600 -0.48695 -0.48110 -0.44156 Alpha occ. eigenvalues -- -0.41206 -0.40103 -0.37466 -0.29409 -0.27338 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03696 -0.02612 0.11964 0.13662 0.14361 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17602 0.21019 0.23345 Alpha virt. eigenvalues -- 0.26758 0.26808 0.28957 0.31164 0.34559 Alpha virt. eigenvalues -- 0.35210 0.36067 0.37823 0.40552 0.41498 Alpha virt. eigenvalues -- 0.43796 0.43825 0.45205 0.48544 0.50333 Alpha virt. eigenvalues -- 0.56587 0.61624 0.63981 0.66329 0.67002 Alpha virt. eigenvalues -- 0.70470 0.71331 0.90010 1.05021 1.06385 Alpha virt. eigenvalues -- 1.07289 1.09314 1.14289 1.18983 1.20941 Alpha virt. eigenvalues -- 1.36760 1.44138 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164339 0.522334 0.522657 -0.044081 -0.033018 -0.044129 2 C 0.522334 5.407949 -0.228821 0.400661 0.335323 -0.040158 3 C 0.522657 -0.228821 5.408138 -0.040089 0.008791 0.400251 4 C -0.044081 0.400661 -0.040089 5.168221 -0.061125 -0.052563 5 H -0.033018 0.335323 0.008791 -0.061125 0.507988 -0.002109 6 C -0.044129 -0.040158 0.400251 -0.052563 -0.002109 5.168936 7 H -0.033006 0.008800 0.335264 -0.002110 0.000041 -0.061164 8 C -0.036344 -0.097857 -0.097985 0.533035 0.004772 0.533253 9 H 0.003454 -0.011771 0.001726 0.298350 0.003573 0.004888 10 H 0.003449 0.001726 -0.011742 0.004879 0.000006 0.298373 11 H -0.000298 0.003756 0.003758 -0.024953 -0.000082 -0.025022 7 8 9 10 11 1 N -0.033006 -0.036344 0.003454 0.003449 -0.000298 2 C 0.008800 -0.097857 -0.011771 0.001726 0.003756 3 C 0.335264 -0.097985 0.001726 -0.011742 0.003758 4 C -0.002110 0.533035 0.298350 0.004879 -0.024953 5 H 0.000041 0.004772 0.003573 0.000006 -0.000082 6 C -0.061164 0.533253 0.004888 0.298373 -0.025022 7 H 0.508091 0.004774 0.000006 0.003580 -0.000082 8 C 0.004774 5.029125 -0.014327 -0.014309 0.324436 9 H 0.000006 -0.014327 0.489225 -0.000077 -0.001722 10 H 0.003580 -0.014309 -0.000077 0.488886 -0.001718 11 H -0.000082 0.324436 -0.001722 -0.001718 0.488598 Mulliken atomic charges: 1 1 N -0.025356 2 C -0.301941 3 C -0.301947 4 C -0.180224 5 H 0.235839 6 C -0.180557 7 H 0.235807 8 C -0.168573 9 H 0.226675 10 H 0.226946 11 H 0.233331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025356 2 C -0.066102 3 C -0.066140 4 C 0.046451 5 H 0.000000 6 C 0.046389 7 H 0.000000 8 C 0.064759 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -2.6773 Z= 0.0000 Tot= 2.6773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4089 YY= -36.8085 ZZ= -38.2004 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0637 YY= -2.3359 ZZ= -3.7278 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0102 YYY= -19.1685 ZZZ= 0.0000 XYY= 0.0001 XXY= 1.9565 XXZ= 0.0000 XZZ= 0.0005 YZZ= 1.3394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4345 YYYY= -286.2906 ZZZZ= -42.0116 XXXY= -0.0135 XXXZ= -0.0001 YYYX= -0.0158 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6892 XXZZ= -59.4244 YYZZ= -57.7629 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0056 N-N= 2.038697406418D+02 E-N=-9.836075930561D+02 KE= 2.466901325656D+02 Exact polarizability: 67.200 -0.002 62.096 0.000 0.000 23.024 Approx polarizability: 110.554 -0.001 106.621 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:26:33 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:26:33 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778130937 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 Fri Oct 31 02:26:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:26:34 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:26:34 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:26:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420652995 DIIS: error= 4.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420652995 IErMin= 1 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.98D-04 OVMax= 1.58D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421002427 Delta-E= -0.000000349432 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421002427 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-01 0.109D+01 Coeff: -0.868D-01 0.109D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.83D-05 DE=-3.49D-07 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421006206 Delta-E= -0.000000003779 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421006206 IErMin= 3 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02-0.107D-02 0.100D+01 Coeff: -0.119D-02-0.107D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421006235 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421006235 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 7.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.299D-01 0.286D+00 0.742D+00 Coeff: 0.196D-02-0.299D-01 0.286D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=7.98D-07 DE=-2.84D-11 OVMax= 9.13D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421006237 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421006237 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Coeff: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.87D-07 DE=-2.22D-12 OVMax= 5.74D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421006238 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421006238 IErMin= 6 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 4.01D-14 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.426D-02-0.103D-02 0.972D-01 0.162D+00 0.746D+00 Coeff: 0.324D-03-0.426D-02-0.103D-02 0.972D-01 0.162D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=8.89D-08 DE=-1.48D-12 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -248.239421006 A.U. after 6 cycles Convg = 0.7297D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906615138D+02 PE=-9.836241315258D+02 EE= 2.848162359121D+02 Leave Link 502 at Fri Oct 31 02:26:36 2008, MaxMem= 1009254400 cpu: 14.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:26:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.72D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.20D-03 Max=2.81D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.48D-04 Max=1.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=2.34D-04 Max=6.69D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.05D-04 Max=2.32D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.39D-05 Max=4.12D-04 LinEq1: Iter= 13 NonCon= 21 RMS=7.99D-06 Max=2.67D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.12D-06 Max=7.02D-05 LinEq1: Iter= 15 NonCon= 13 RMS=6.80D-07 Max=1.25D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.08D-07 Max=6.80D-06 LinEq1: Iter= 17 NonCon= 6 RMS=5.98D-08 Max=7.04D-07 LinEq1: Iter= 18 NonCon= 2 RMS=1.04D-08 Max=1.22D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.59D-09 Max=2.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.371071D-04 0.620946D+02 3 -0.895813D-02 -0.389063D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.382118D-04 0.634979D+02 3 -0.949215D-02 -0.411626D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.388997D-04 0.643209D+02 3 -0.982334D-02 -0.425304D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.399868D-04 0.655463D+02 3 -0.103466D-01 -0.446332D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.440786D-04 0.694234D+02 3 -0.123737D-01 -0.519090D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.479535D-04 0.722363D+02 3 -0.146139D-01 -0.580502D-02 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.535821D-04 0.752570D+02 3 -0.198207D-01 -0.666467D-02 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.371071D-04-0.895813D-02 2-0.371071D-04 0.620946D+02-0.389063D-02 3-0.895813D-02-0.389063D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.382118D-04-0.949215D-02 2-0.382118D-04 0.634979D+02-0.411626D-02 3-0.949215D-02-0.411626D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.388997D-04-0.982334D-02 2-0.388997D-04 0.643209D+02-0.425304D-02 3-0.982334D-02-0.425304D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.399868D-04-0.103466D-01 2-0.399868D-04 0.655463D+02-0.446332D-02 3-0.103466D-01-0.446332D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.440786D-04-0.123737D-01 2-0.440786D-04 0.694234D+02-0.519090D-02 3-0.123737D-01-0.519090D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.479535D-04-0.146139D-01 2-0.479535D-04 0.722363D+02-0.580502D-02 3-0.146139D-01-0.580502D-02 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.535821D-04-0.198207D-01 2-0.535821D-04 0.752570D+02-0.666467D-02 3-0.198207D-01-0.666467D-02 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:26:47 2008, MaxMem= 1009254400 cpu: 166.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61636 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400529 0.335302 -0.040038 3 C 0.522508 -0.228929 5.408081 -0.040037 0.008796 0.400530 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040038 0.400530 -0.052755 -0.002109 5.168208 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533162 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011765 0.004899 0.000006 0.298365 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011765 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533162 0.004899 0.298365 -0.024958 7 H 0.508009 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029665 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489220 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180103 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226681 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066156 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064531 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0006 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0018 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0018 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -19.1913 ZZZ= -0.0181 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0086 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0056 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0278 YYYX= -0.0005 YYYZ= 0.0151 ZZZX= 0.0233 ZZZY= 0.0137 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0079 YYXZ= 0.0090 ZZXY= 0.0000 N-N= 2.038778130937D+02 E-N=-9.836241302462D+02 KE= 2.466906615138D+02 Exact polarizability: 67.196 0.000 62.095 -0.009 -0.004 23.023 Approx polarizability: 110.529 0.000 106.620 -0.021 -0.009 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:26:48 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:26:48 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778131493 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 Fri Oct 31 02:26:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:26:49 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:26:49 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:26:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420654811 DIIS: error= 4.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420654811 IErMin= 1 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.98D-04 OVMax= 1.58D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421004244 Delta-E= -0.000000349433 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421004244 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-01 0.109D+01 Coeff: -0.868D-01 0.109D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.83D-05 DE=-3.49D-07 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421008022 Delta-E= -0.000000003778 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421008022 IErMin= 3 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02-0.107D-02 0.100D+01 Coeff: -0.119D-02-0.107D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421008051 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421008051 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 7.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.299D-01 0.286D+00 0.742D+00 Coeff: 0.196D-02-0.299D-01 0.286D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=8.00D-07 DE=-2.90D-11 OVMax= 9.13D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421008052 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421008052 IErMin= 4 ErrMin= 1.70D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Coeff: 0.147D-02-0.204D-01 0.785D-01 0.498D+00 0.442D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=4.88D-07 DE=-1.25D-12 OVMax= 5.75D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421008054 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421008054 IErMin= 6 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 4.01D-14 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.426D-02-0.102D-02 0.972D-01 0.162D+00 0.746D+00 Coeff: 0.325D-03-0.426D-02-0.102D-02 0.972D-01 0.162D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=8.90D-08 DE=-1.76D-12 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -248.239421008 A.U. after 6 cycles Convg = 0.7297D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906615199D+02 PE=-9.836241316410D+02 EE= 2.848162359637D+02 Leave Link 502 at Fri Oct 31 02:26:50 2008, MaxMem= 1009254400 cpu: 12.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:26:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.72D-03 Max=6.44D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.20D-03 Max=2.81D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.47D-04 Max=1.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=2.34D-04 Max=6.69D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.04D-04 Max=2.32D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.35D-05 Max=4.12D-04 LinEq1: Iter= 13 NonCon= 21 RMS=7.75D-06 Max=2.26D-04 LinEq1: Iter= 14 NonCon= 18 RMS=2.93D-06 Max=7.39D-05 LinEq1: Iter= 15 NonCon= 13 RMS=6.75D-07 Max=1.24D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.06D-07 Max=6.76D-06 LinEq1: Iter= 17 NonCon= 7 RMS=6.01D-08 Max=7.09D-07 LinEq1: Iter= 18 NonCon= 2 RMS=1.05D-08 Max=1.21D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.59D-09 Max=2.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.370833D-04 0.620946D+02 3 0.894857D-02 0.386858D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.381865D-04 0.634979D+02 3 0.948349D-02 0.409166D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.388735D-04 0.643209D+02 3 0.981527D-02 0.422680D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.399592D-04 0.655463D+02 3 0.103395D-01 0.443439D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.440476D-04 0.694234D+02 3 0.123712D-01 0.515053D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.479245D-04 0.722363D+02 3 0.146175D-01 0.575036D-02 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.535822D-04 0.752570D+02 3 0.198407D-01 0.657359D-02 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.370833D-04 0.894857D-02 2-0.370833D-04 0.620946D+02 0.386858D-02 3 0.894857D-02 0.386858D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.381865D-04 0.948349D-02 2-0.381865D-04 0.634979D+02 0.409166D-02 3 0.948349D-02 0.409166D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.388735D-04 0.981527D-02 2-0.388735D-04 0.643209D+02 0.422680D-02 3 0.981527D-02 0.422680D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.399592D-04 0.103395D-01 2-0.399592D-04 0.655463D+02 0.443439D-02 3 0.103395D-01 0.443439D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.440476D-04 0.123712D-01 2-0.440476D-04 0.694234D+02 0.515053D-02 3 0.123712D-01 0.515053D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.479245D-04 0.146175D-01 2-0.479245D-04 0.722363D+02 0.575036D-02 3 0.146175D-01 0.575036D-02 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.535822D-04 0.198407D-01 2-0.535822D-04 0.752570D+02 0.657359D-02 3 0.198407D-01 0.657359D-02 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:27:02 2008, MaxMem= 1009254400 cpu: 165.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43816 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61636 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408081 -0.228929 0.400529 0.335302 -0.040038 3 C 0.522508 -0.228929 5.408081 -0.040037 0.008796 0.400530 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040038 0.400530 -0.052755 -0.002109 5.168208 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533162 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011765 0.004899 0.000006 0.298365 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011765 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533162 0.004899 0.298365 -0.024958 7 H 0.508009 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029665 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489220 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180103 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226681 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066156 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064531 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0006 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0019 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0019 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -19.1913 ZZZ= 0.0181 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0087 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0055 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0279 YYYX= -0.0005 YYYZ= -0.0151 ZZZX= -0.0233 ZZZY= -0.0137 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0078 YYXZ= -0.0090 ZZXY= 0.0000 N-N= 2.038778131493D+02 E-N=-9.836241303634D+02 KE= 2.466906615199D+02 Exact polarizability: 67.196 0.000 62.095 0.009 0.004 23.023 Approx polarizability: 110.529 0.000 106.620 0.021 0.009 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:27:02 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 6 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:27:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8818973791 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 Fri Oct 31 02:27:03 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:27:03 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:27:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:27:03 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420645096 DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420645096 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 7.98D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.43D-04 OVMax= 1.04D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420729987 Delta-E= -0.000000084891 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420729987 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=1.45D-04 DE=-8.49D-08 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420750075 Delta-E= -0.000000020088 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420750075 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01 0.407D+00 0.577D+00 Coeff: 0.154D-01 0.407D+00 0.577D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.39D-05 DE=-2.01D-08 OVMax= 6.80D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420768759 Delta-E= -0.000000018684 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420768759 IErMin= 4 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02 0.213D+00 0.327D+00 0.459D+00 Coeff: 0.117D-02 0.213D+00 0.327D+00 0.459D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=8.28D-06 DE=-1.87D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420769402 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420769402 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.410D-01 0.714D-01 0.196D+00 0.693D+00 Coeff: -0.181D-02 0.410D-01 0.714D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.43D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420769425 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420769425 IErMin= 6 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.224D-02 0.857D-02 0.605D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.224D-02 0.857D-02 0.605D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=6.27D-07 DE=-2.36D-11 OVMax= 1.13D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420769431 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420769431 IErMin= 7 ErrMin= 8.40D-08 ErrMax= 8.40D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03-0.375D-03 0.168D-02 0.239D-01 0.173D+00 0.292D+00 Coeff-Com: 0.510D+00 Coeff: -0.546D-03-0.375D-03 0.168D-02 0.239D-01 0.173D+00 0.292D+00 Coeff: 0.510D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.05D-07 DE=-5.80D-12 OVMax= 3.26D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420769431 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -248.239420769431 IErMin= 8 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04-0.423D-03-0.351D-03 0.305D-02 0.313D-01 0.654D-01 Coeff-Com: 0.284D+00 0.618D+00 Coeff: -0.887D-04-0.423D-03-0.351D-03 0.305D-02 0.313D-01 0.654D-01 Coeff: 0.284D+00 0.618D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=7.87D-08 DE= 0.00D+00 OVMax= 1.16D-07 SCF Done: E(RB+HF-LYP) = -248.239420769 A.U. after 8 cycles Convg = 0.4254D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918154513D+02 PE=-9.836332292323D+02 EE= 2.848200956324D+02 Leave Link 502 at Fri Oct 31 02:27:05 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:27:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.00D-03 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=4.99D-04 Max=1.50D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.19D-04 Max=3.43D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.73D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.49D-05 Max=2.76D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.38D-05 Max=4.11D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.32D-06 Max=1.37D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.71D-07 Max=1.36D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.20D-07 Max=2.76D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.86D-08 Max=8.90D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.14D-08 Max=2.63D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.00D-09 Max=8.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671818D+02 2 0.666741D-02 0.620896D+02 3 -0.473918D-05 -0.110471D-04 0.230226D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687504D+02 2 0.688218D-02 0.634929D+02 3 -0.429058D-05 -0.123232D-04 0.232758D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696759D+02 2 0.700682D-02 0.643158D+02 3 -0.399290D-05 -0.131433D-04 0.234280D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710628D+02 2 0.719049D-02 0.655411D+02 3 -0.349232D-05 -0.144856D-04 0.236627D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755414D+02 2 0.775416D-02 0.694180D+02 3 -0.121525D-05 -0.202114D-04 0.245403D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789122D+02 2 0.814257D-02 0.722308D+02 3 0.183674D-05 -0.273537D-04 0.255149D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827087D+02 2 0.853363D-02 0.752514D+02 3 0.100992D-04 -0.455581D-04 0.278926D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671818D+02 0.666741D-02-0.473918D-05 2 0.666741D-02 0.620896D+02-0.110471D-04 3-0.473918D-05-0.110471D-04 0.230226D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687504D+02 0.688218D-02-0.429058D-05 2 0.688218D-02 0.634929D+02-0.123232D-04 3-0.429058D-05-0.123232D-04 0.232758D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696759D+02 0.700682D-02-0.399290D-05 2 0.700682D-02 0.643158D+02-0.131433D-04 3-0.399290D-05-0.131433D-04 0.234280D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710628D+02 0.719049D-02-0.349232D-05 2 0.719049D-02 0.655411D+02-0.144856D-04 3-0.349232D-05-0.144856D-04 0.236627D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755414D+02 0.775416D-02-0.121525D-05 2 0.775416D-02 0.694180D+02-0.202114D-04 3-0.121525D-05-0.202114D-04 0.245403D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789122D+02 0.814257D-02 0.183674D-05 2 0.814257D-02 0.722308D+02-0.273537D-04 3 0.183674D-05-0.273537D-04 0.255149D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827087D+02 0.853363D-02 0.100992D-04 2 0.853363D-02 0.752514D+02-0.455581D-04 3 0.100992D-04-0.455581D-04 0.278926D+02 Leave Link 1002 at Fri Oct 31 02:27:16 2008, MaxMem= 1009254400 cpu: 169.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23614 -10.23608 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21579 -0.95218 -0.81304 -0.77168 -0.63807 Alpha occ. eigenvalues -- -0.63627 -0.53605 -0.48698 -0.48105 -0.44162 Alpha occ. eigenvalues -- -0.41215 -0.40105 -0.37455 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03702 -0.02602 0.11968 0.13655 0.14369 Alpha virt. eigenvalues -- 0.14800 0.17346 0.17607 0.21020 0.23339 Alpha virt. eigenvalues -- 0.26757 0.26813 0.28956 0.31182 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36081 0.37817 0.40560 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45224 0.48554 0.50333 Alpha virt. eigenvalues -- 0.56568 0.61635 0.63986 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71336 0.90017 1.05017 1.06395 Alpha virt. eigenvalues -- 1.07311 1.09285 1.14282 1.18989 1.20962 Alpha virt. eigenvalues -- 1.36780 1.44138 1.66463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164330 0.522490 0.522636 -0.044062 -0.033018 -0.044090 2 C 0.522490 5.408106 -0.229011 0.400548 0.335315 -0.040013 3 C 0.522636 -0.229011 5.408279 -0.040029 0.008797 0.400567 4 C -0.044062 0.400548 -0.040029 5.168166 -0.061136 -0.052752 5 H -0.033018 0.335315 0.008797 -0.061136 0.508003 -0.002110 6 C -0.044090 -0.040013 0.400567 -0.052752 -0.002110 5.168158 7 H -0.033039 0.008816 0.335315 -0.002112 0.000041 -0.061111 8 C -0.036464 -0.097965 -0.097922 0.533175 0.004764 0.533211 9 H 0.003454 -0.011767 0.001725 0.298369 0.003575 0.004899 10 H 0.003455 0.001725 -0.011747 0.004897 0.000006 0.298326 11 H -0.000299 0.003748 0.003746 -0.024953 -0.000082 -0.024970 7 8 9 10 11 1 N -0.033039 -0.036464 0.003454 0.003455 -0.000299 2 C 0.008816 -0.097965 -0.011767 0.001725 0.003748 3 C 0.335315 -0.097922 0.001725 -0.011747 0.003746 4 C -0.002112 0.533175 0.298369 0.004897 -0.024953 5 H 0.000041 0.004764 0.003575 0.000006 -0.000082 6 C -0.061111 0.533211 0.004899 0.298326 -0.024970 7 H 0.507584 0.004756 0.000006 0.003583 -0.000083 8 C 0.004756 5.029577 -0.014358 -0.014356 0.324418 9 H 0.000006 -0.014358 0.489221 -0.000077 -0.001722 10 H 0.003583 -0.014356 -0.000077 0.489247 -0.001723 11 H -0.000083 0.324418 -0.001722 -0.001723 0.488546 Mulliken atomic charges: 1 1 N -0.025394 2 C -0.301991 3 C -0.302355 4 C -0.180111 5 H 0.235844 6 C -0.180115 7 H 0.236243 8 C -0.168835 9 H 0.226676 10 H 0.226663 11 H 0.233374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025394 2 C -0.066147 3 C -0.066112 4 C 0.046565 5 H 0.000000 6 C 0.046549 7 H 0.000000 8 C 0.064540 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.6778 Z= 0.0000 Tot= 2.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4116 YY= -36.8063 ZZ= -38.1988 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0606 YY= -2.3340 ZZ= -3.7266 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= -19.1877 ZZZ= 0.0000 XYY= -0.0038 XXY= 1.9544 XXZ= 0.0000 XZZ= -0.0026 YZZ= 1.3361 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4465 YYYY= -286.2270 ZZZZ= -42.0082 XXXY= -0.0032 XXXZ= -0.0001 YYYX= -0.0118 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6792 XXZZ= -59.4166 YYZZ= -57.7546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0033 N-N= 2.038818973791D+02 E-N=-9.836332303657D+02 KE= 2.466918154513D+02 Exact polarizability: 67.182 0.007 62.090 0.000 0.000 23.023 Approx polarizability: 110.511 0.005 106.614 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:27:17 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:27:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8737531526 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 Fri Oct 31 02:27:18 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:27:18 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:27:18 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:27:19 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420647106 DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420647106 IErMin= 1 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.43D-04 OVMax= 1.05D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420731829 Delta-E= -0.000000084722 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420731829 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=1.45D-04 DE=-8.47D-08 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420752010 Delta-E= -0.000000020182 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420752010 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.407D+00 0.578D+00 Coeff: 0.153D-01 0.407D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.38D-05 DE=-2.02D-08 OVMax= 6.79D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420770658 Delta-E= -0.000000018648 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420770658 IErMin= 4 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 5.39D-10 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02 0.213D+00 0.327D+00 0.459D+00 Coeff: 0.111D-02 0.213D+00 0.327D+00 0.459D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.88D-07 MaxDP=8.27D-06 DE=-1.86D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420771301 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420771301 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.412D-01 0.718D-01 0.196D+00 0.693D+00 Coeff: -0.182D-02 0.412D-01 0.718D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.43D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420771325 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420771325 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.226D-02 0.860D-02 0.603D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.226D-02 0.860D-02 0.603D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=6.28D-07 DE=-2.35D-11 OVMax= 1.14D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420771331 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420771331 IErMin= 7 ErrMin= 8.42D-08 ErrMax= 8.42D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 4.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03-0.375D-03 0.168D-02 0.238D-01 0.173D+00 0.293D+00 Coeff-Com: 0.509D+00 Coeff: -0.547D-03-0.375D-03 0.168D-02 0.238D-01 0.173D+00 0.293D+00 Coeff: 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.04D-07 DE=-5.91D-12 OVMax= 3.26D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420771331 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420771331 IErMin= 8 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 3.19D-14 BMatP= 2.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-04-0.422D-03-0.348D-03 0.307D-02 0.316D-01 0.658D-01 Coeff-Com: 0.283D+00 0.617D+00 Coeff: -0.895D-04-0.422D-03-0.348D-03 0.307D-02 0.316D-01 0.658D-01 Coeff: 0.283D+00 0.617D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=7.90D-08 DE=-2.84D-13 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.239420771 A.U. after 8 cycles Convg = 0.4260D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466895134244D+02 PE=-9.836150829554D+02 EE= 2.848123956071D+02 Leave Link 502 at Fri Oct 31 02:27:20 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:27:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.96D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=3.81D-04 Max=1.12D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.11D-04 Max=3.34D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.74D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.50D-05 Max=2.76D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.39D-05 Max=4.13D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.34D-06 Max=1.37D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.69D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.15D-07 Max=2.76D-06 LinEq1: Iter= 17 NonCon= 5 RMS=3.81D-08 Max=8.90D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.14D-08 Max=2.52D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.83D-09 Max=7.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672111D+02 2 -0.677101D-02 0.620995D+02 3 -0.482054D-05 -0.110014D-04 0.230242D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687803D+02 2 -0.698949D-02 0.635029D+02 3 -0.437493D-05 -0.122762D-04 0.232775D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697061D+02 2 -0.711639D-02 0.643260D+02 3 -0.407910D-05 -0.130956D-04 0.234297D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710935D+02 2 -0.730357D-02 0.655514D+02 3 -0.358148D-05 -0.144369D-04 0.236645D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755735D+02 2 -0.787970D-02 0.694287D+02 3 -0.131615D-05 -0.201603D-04 0.245426D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789454D+02 2 -0.827899D-02 0.722417D+02 3 0.172254D-05 -0.273031D-04 0.255180D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827431D+02 2 -0.868435D-02 0.752626D+02 3 0.995714D-05 -0.455221D-04 0.278990D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672111D+02-0.677101D-02-0.482054D-05 2-0.677101D-02 0.620995D+02-0.110014D-04 3-0.482054D-05-0.110014D-04 0.230242D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687803D+02-0.698949D-02-0.437493D-05 2-0.698949D-02 0.635029D+02-0.122762D-04 3-0.437493D-05-0.122762D-04 0.232775D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697061D+02-0.711639D-02-0.407910D-05 2-0.711639D-02 0.643260D+02-0.130956D-04 3-0.407910D-05-0.130956D-04 0.234297D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710935D+02-0.730357D-02-0.358148D-05 2-0.730357D-02 0.655514D+02-0.144369D-04 3-0.358148D-05-0.144369D-04 0.236645D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755735D+02-0.787970D-02-0.131615D-05 2-0.787970D-02 0.694287D+02-0.201603D-04 3-0.131615D-05-0.201603D-04 0.245426D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789454D+02-0.827899D-02 0.172254D-05 2-0.827899D-02 0.722417D+02-0.273031D-04 3 0.172254D-05-0.273031D-04 0.255180D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827431D+02-0.868435D-02 0.995714D-05 2-0.868435D-02 0.752626D+02-0.455221D-04 3 0.995714D-05-0.455221D-04 0.278990D+02 Leave Link 1002 at Fri Oct 31 02:27:31 2008, MaxMem= 1009254400 cpu: 163.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23623 -10.23617 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95220 -0.81306 -0.77166 -0.63802 Alpha occ. eigenvalues -- -0.63626 -0.53597 -0.48699 -0.48097 -0.44156 Alpha occ. eigenvalues -- -0.41213 -0.40107 -0.37451 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14357 Alpha virt. eigenvalues -- 0.14799 0.17334 0.17593 0.21018 0.23339 Alpha virt. eigenvalues -- 0.26759 0.26798 0.28955 0.31159 0.34554 Alpha virt. eigenvalues -- 0.35211 0.36094 0.37815 0.40562 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43816 0.45214 0.48560 0.50334 Alpha virt. eigenvalues -- 0.56571 0.61638 0.63995 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70495 0.71335 0.90008 1.05017 1.06382 Alpha virt. eigenvalues -- 1.07280 1.09286 1.14265 1.18950 1.20927 Alpha virt. eigenvalues -- 1.36765 1.44138 1.66473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164401 0.522527 0.522381 -0.044066 -0.033010 -0.044038 2 C 0.522527 5.408059 -0.228849 0.400511 0.335289 -0.040062 3 C 0.522381 -0.228849 5.407888 -0.040046 0.008795 0.400491 4 C -0.044066 0.400511 -0.040046 5.168252 -0.061138 -0.052759 5 H -0.033010 0.335289 0.008795 -0.061138 0.508012 -0.002109 6 C -0.044038 -0.040062 0.400491 -0.052759 -0.002109 5.168261 7 H -0.032989 0.008776 0.335289 -0.002107 0.000041 -0.061162 8 C -0.036458 -0.097939 -0.097982 0.533151 0.004766 0.533115 9 H 0.003455 -0.011762 0.001723 0.298359 0.003576 0.004899 10 H 0.003453 0.001722 -0.011782 0.004900 0.000006 0.298402 11 H -0.000298 0.003747 0.003750 -0.024962 -0.000082 -0.024945 7 8 9 10 11 1 N -0.032989 -0.036458 0.003455 0.003453 -0.000298 2 C 0.008776 -0.097939 -0.011762 0.001722 0.003747 3 C 0.335289 -0.097982 0.001723 -0.011782 0.003750 4 C -0.002107 0.533151 0.298359 0.004900 -0.024962 5 H 0.000041 0.004766 0.003576 0.000006 -0.000082 6 C -0.061162 0.533115 0.004899 0.298402 -0.024945 7 H 0.508431 0.004774 0.000006 0.003568 -0.000082 8 C 0.004774 5.029751 -0.014363 -0.014365 0.324403 9 H 0.000006 -0.014363 0.489217 -0.000077 -0.001723 10 H 0.003568 -0.014365 -0.000077 0.489190 -0.001722 11 H -0.000082 0.324403 -0.001723 -0.001722 0.488537 Mulliken atomic charges: 1 1 N -0.025358 2 C -0.302020 3 C -0.301657 4 C -0.180096 5 H 0.235854 6 C -0.180094 7 H 0.235455 8 C -0.168853 9 H 0.226689 10 H 0.226703 11 H 0.233377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025358 2 C -0.066167 3 C -0.066201 4 C 0.046593 5 H 0.000000 6 C 0.046609 7 H 0.000000 8 C 0.064524 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6785 Z= 0.0000 Tot= 2.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4118 YY= -36.8086 ZZ= -38.2004 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0618 YY= -2.3350 ZZ= -3.7268 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0033 YYY= -19.1950 ZZZ= 0.0000 XYY= 0.0035 XXY= 1.9535 XXZ= 0.0000 XZZ= 0.0026 YZZ= 1.3341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4827 YYYY= -286.2420 ZZZZ= -42.0098 XXXY= 0.0034 XXXZ= -0.0001 YYYX= 0.0109 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6920 XXZZ= -59.4306 YYZZ= -57.7574 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0033 N-N= 2.038737531526D+02 E-N=-9.836150818252D+02 KE= 2.466895134244D+02 Exact polarizability: 67.211 -0.007 62.099 0.000 0.000 23.024 Approx polarizability: 110.547 -0.005 106.625 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:27:31 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:27:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8752947808 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 Fri Oct 31 02:27:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:27:32 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:27:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:27:33 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420896632 DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420896632 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.81D-06 MaxDP=1.15D-04 OVMax= 7.41D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420954440 Delta-E= -0.000000057808 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420954440 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D+00 0.744D+00 Coeff: 0.256D+00 0.744D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.26D-05 DE=-5.78D-08 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420955338 Delta-E= -0.000000000898 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420955338 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.50D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-02 0.485D+00 0.510D+00 Coeff: 0.576D-02 0.485D+00 0.510D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.98D-10 OVMax= 5.88D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420966614 Delta-E= -0.000000011276 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420966614 IErMin= 4 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 9.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-02 0.254D+00 0.295D+00 0.454D+00 Coeff: -0.302D-02 0.254D+00 0.295D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=5.68D-06 DE=-1.13D-08 OVMax= 9.35D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420966958 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420966958 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.613D-01 0.842D-01 0.233D+00 0.624D+00 Coeff: -0.294D-02 0.613D-01 0.842D-01 0.233D+00 0.624D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.29D-06 DE=-3.44D-10 OVMax= 2.36D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420966976 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420966976 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.673D-02 0.164D-01 0.831D-01 0.365D+00 0.531D+00 Coeff: -0.146D-02 0.673D-02 0.164D-01 0.831D-01 0.365D+00 0.531D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=7.62D-07 DE=-1.85D-11 OVMax= 9.17D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420966980 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420966980 IErMin= 7 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.131D-02 0.568D-02 0.352D-01 0.170D+00 0.310D+00 Coeff-Com: 0.479D+00 Coeff: -0.675D-03 0.131D-02 0.568D-02 0.352D-01 0.170D+00 0.310D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.42D-07 DE=-4.32D-12 OVMax= 2.92D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420966980 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420966980 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 3.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-04-0.567D-03-0.403D-04 0.337D-02 0.211D-01 0.623D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.796D-04-0.567D-03-0.403D-04 0.337D-02 0.211D-01 0.623D-01 Coeff: 0.216D+00 0.698D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=5.19D-08 DE=-5.68D-14 OVMax= 7.62D-08 SCF Done: E(RB+HF-LYP) = -248.239420967 A.U. after 8 cycles Convg = 0.2976D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466899960764D+02 PE=-9.836186292105D+02 EE= 2.848139173863D+02 Leave Link 502 at Fri Oct 31 02:27:35 2008, MaxMem= 1009254400 cpu: 15.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:27:35 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.87D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.38D-04 Max=5.72D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.39D-04 Max=5.21D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.69D-05 Max=5.75D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.25D-05 Max=2.69D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.23D-05 Max=3.43D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.26D-06 Max=1.34D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.53D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.23D-08 Max=2.75D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.34D-08 Max=1.03D-06 LinEq1: Iter= 18 NonCon= 1 RMS=9.17D-09 Max=1.27D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.88D-09 Max=3.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672020D+02 2 -0.573303D-02 0.621011D+02 3 -0.479753D-05 -0.110074D-04 0.230243D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687711D+02 2 -0.587196D-02 0.635045D+02 3 -0.435136D-05 -0.122821D-04 0.232776D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696968D+02 2 -0.595200D-02 0.643275D+02 3 -0.405520D-05 -0.131014D-04 0.234298D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710841D+02 2 -0.606920D-02 0.655530D+02 3 -0.355708D-05 -0.144424D-04 0.236645D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755639D+02 2 -0.642372D-02 0.694303D+02 3 -0.128981D-05 -0.201642D-04 0.245424D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789356D+02 2 -0.666389D-02 0.722432D+02 3 0.175066D-05 -0.273030D-04 0.255173D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827330D+02 2 -0.690256D-02 0.752641D+02 3 0.998569D-05 -0.455009D-04 0.278957D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672020D+02-0.573303D-02-0.479753D-05 2-0.573303D-02 0.621011D+02-0.110074D-04 3-0.479753D-05-0.110074D-04 0.230243D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687711D+02-0.587196D-02-0.435136D-05 2-0.587196D-02 0.635045D+02-0.122821D-04 3-0.435136D-05-0.122821D-04 0.232776D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696968D+02-0.595200D-02-0.405520D-05 2-0.595200D-02 0.643275D+02-0.131014D-04 3-0.405520D-05-0.131014D-04 0.234298D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710841D+02-0.606920D-02-0.355708D-05 2-0.606920D-02 0.655530D+02-0.144424D-04 3-0.355708D-05-0.144424D-04 0.236645D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755639D+02-0.642372D-02-0.128981D-05 2-0.642372D-02 0.694303D+02-0.201642D-04 3-0.128981D-05-0.201642D-04 0.245424D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789356D+02-0.666389D-02 0.175066D-05 2-0.666389D-02 0.722432D+02-0.273030D-04 3 0.175066D-05-0.273030D-04 0.255173D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827330D+02-0.690256D-02 0.998569D-05 2-0.690256D-02 0.752641D+02-0.455009D-04 3 0.998569D-05-0.455009D-04 0.278957D+02 Leave Link 1002 at Fri Oct 31 02:27:46 2008, MaxMem= 1009254400 cpu: 163.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23620 -10.23615 -10.22468 -10.21583 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81306 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63623 -0.53599 -0.48697 -0.48098 -0.44157 Alpha occ. eigenvalues -- -0.41215 -0.40106 -0.37450 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13654 0.14362 Alpha virt. eigenvalues -- 0.14799 0.17335 0.17597 0.21020 0.23334 Alpha virt. eigenvalues -- 0.26759 0.26800 0.28955 0.31168 0.34555 Alpha virt. eigenvalues -- 0.35211 0.36087 0.37814 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43814 0.45225 0.48556 0.50336 Alpha virt. eigenvalues -- 0.56567 0.61637 0.63993 0.66331 0.66998 Alpha virt. eigenvalues -- 0.70497 0.71336 0.90012 1.05016 1.06384 Alpha virt. eigenvalues -- 1.07282 1.09287 1.14270 1.18958 1.20936 Alpha virt. eigenvalues -- 1.36765 1.44136 1.66464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164402 0.522422 0.522592 -0.044053 -0.033017 -0.044069 2 C 0.522422 5.408169 -0.228924 0.400529 0.335298 -0.040062 3 C 0.522592 -0.228924 5.408089 -0.040039 0.008794 0.400401 4 C -0.044053 0.400529 -0.040039 5.168190 -0.061134 -0.052744 5 H -0.033017 0.335298 0.008794 -0.061134 0.508019 -0.002110 6 C -0.044069 -0.040062 0.400401 -0.052744 -0.002110 5.168244 7 H -0.033093 0.008803 0.335235 -0.002110 0.000041 -0.061099 8 C -0.036464 -0.097938 -0.097923 0.533156 0.004766 0.533153 9 H 0.003454 -0.011766 0.001724 0.298371 0.003575 0.004898 10 H 0.003454 0.001724 -0.011733 0.004896 0.000006 0.298366 11 H -0.000298 0.003748 0.003742 -0.024954 -0.000082 -0.024952 7 8 9 10 11 1 N -0.033093 -0.036464 0.003454 0.003454 -0.000298 2 C 0.008803 -0.097938 -0.011766 0.001724 0.003748 3 C 0.335235 -0.097923 0.001724 -0.011733 0.003742 4 C -0.002110 0.533156 0.298371 0.004896 -0.024954 5 H 0.000041 0.004766 0.003575 0.000006 -0.000082 6 C -0.061099 0.533153 0.004898 0.298366 -0.024952 7 H 0.508299 0.004762 0.000006 0.003564 -0.000082 8 C 0.004762 5.029687 -0.014359 -0.014378 0.324398 9 H 0.000006 -0.014359 0.489215 -0.000077 -0.001723 10 H 0.003564 -0.014378 -0.000077 0.489193 -0.001721 11 H -0.000082 0.324398 -0.001723 -0.001721 0.488543 Mulliken atomic charges: 1 1 N -0.025330 2 C -0.302004 3 C -0.301959 4 C -0.180107 5 H 0.235844 6 C -0.180026 7 H 0.235674 8 C -0.168860 9 H 0.226682 10 H 0.226705 11 H 0.233382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025330 2 C -0.066161 3 C -0.066284 4 C 0.046575 5 H 0.000000 6 C 0.046678 7 H 0.000000 8 C 0.064522 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6780 Z= 0.0000 Tot= 2.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4140 YY= -36.8056 ZZ= -38.2002 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0593 YY= -2.3324 ZZ= -3.7269 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0077 YYY= -19.1913 ZZZ= 0.0000 XYY= -0.0034 XXY= 1.9536 XXZ= 0.0000 XZZ= 0.0012 YZZ= 1.3335 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4899 YYYY= -286.2371 ZZZZ= -42.0097 XXXY= 0.0063 XXXZ= -0.0001 YYYX= -0.0025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6811 XXZZ= -59.4263 YYZZ= -57.7590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0031 N-N= 2.038752947808D+02 E-N=-9.836186285407D+02 KE= 2.466899960764D+02 Exact polarizability: 67.202 -0.006 62.101 0.000 0.000 23.024 Approx polarizability: 110.534 -0.006 106.628 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:27:46 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:27:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8803519407 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 Fri Oct 31 02:27:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:27:47 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:27:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:27:48 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420933399 DIIS: error= 1.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420933399 IErMin= 1 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.81D-06 MaxDP=1.14D-04 OVMax= 7.38D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420991264 Delta-E= -0.000000057865 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420991264 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00 0.745D+00 Coeff: 0.255D+00 0.745D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.24D-05 DE=-5.79D-08 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420992089 Delta-E= -0.000000000824 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420992089 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-02 0.485D+00 0.509D+00 Coeff: 0.580D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.24D-10 OVMax= 5.88D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239421003361 Delta-E= -0.000000011272 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421003361 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 9.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-02 0.255D+00 0.294D+00 0.454D+00 Coeff: -0.299D-02 0.255D+00 0.294D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=5.66D-06 DE=-1.13D-08 OVMax= 9.35D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421003705 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421003705 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.610D-01 0.838D-01 0.233D+00 0.625D+00 Coeff: -0.294D-02 0.610D-01 0.838D-01 0.233D+00 0.625D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.29D-06 DE=-3.43D-10 OVMax= 2.36D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239421003723 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421003723 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.675D-02 0.164D-01 0.835D-01 0.365D+00 0.530D+00 Coeff: -0.147D-02 0.675D-02 0.164D-01 0.835D-01 0.365D+00 0.530D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=7.60D-07 DE=-1.84D-11 OVMax= 9.16D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239421003727 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421003727 IErMin= 7 ErrMin= 7.25D-08 ErrMax= 7.25D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.131D-02 0.570D-02 0.353D-01 0.170D+00 0.309D+00 Coeff-Com: 0.479D+00 Coeff: -0.675D-03 0.131D-02 0.570D-02 0.353D-01 0.170D+00 0.309D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.42D-07 DE=-4.26D-12 OVMax= 2.91D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239421003728 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239421003728 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-04-0.568D-03-0.406D-04 0.337D-02 0.210D-01 0.620D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.792D-04-0.568D-03-0.406D-04 0.337D-02 0.210D-01 0.620D-01 Coeff: 0.216D+00 0.698D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=5.17D-08 DE=-4.55D-13 OVMax= 7.61D-08 SCF Done: E(RB+HF-LYP) = -248.239421004 A.U. after 8 cycles Convg = 0.2973D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466913310229D+02 PE=-9.836296755368D+02 EE= 2.848185715695D+02 Leave Link 502 at Fri Oct 31 02:27:49 2008, MaxMem= 1009254400 cpu: 15.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:27:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.91D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.99D-04 Max=8.44D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-04 Max=4.15D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.70D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.24D-05 Max=2.70D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.22D-05 Max=3.40D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.26D-06 Max=1.34D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.54D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.45D-08 Max=2.74D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.30D-08 Max=1.00D-06 LinEq1: Iter= 18 NonCon= 1 RMS=9.22D-09 Max=1.40D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.29D-09 Max=4.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671908D+02 2 0.562814D-02 0.620880D+02 3 -0.476215D-05 -0.110411D-04 0.230225D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687596D+02 2 0.576353D-02 0.634913D+02 3 -0.431410D-05 -0.123173D-04 0.232758D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696851D+02 2 0.584141D-02 0.643143D+02 3 -0.401675D-05 -0.131375D-04 0.234280D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710721D+02 2 0.595527D-02 0.655396D+02 3 -0.351671D-05 -0.144799D-04 0.236627D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755510D+02 2 0.629784D-02 0.694165D+02 3 -0.124152D-05 -0.202075D-04 0.245405D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789220D+02 2 0.652753D-02 0.722292D+02 3 0.180872D-05 -0.273538D-04 0.255156D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827187D+02 2 0.675235D-02 0.752499D+02 3 0.100711D-04 -0.455796D-04 0.278959D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671908D+02 0.562814D-02-0.476215D-05 2 0.562814D-02 0.620880D+02-0.110411D-04 3-0.476215D-05-0.110411D-04 0.230225D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687596D+02 0.576353D-02-0.431410D-05 2 0.576353D-02 0.634913D+02-0.123173D-04 3-0.431410D-05-0.123173D-04 0.232758D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696851D+02 0.584141D-02-0.401675D-05 2 0.584141D-02 0.643143D+02-0.131375D-04 3-0.401675D-05-0.131375D-04 0.234280D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710721D+02 0.595527D-02-0.351671D-05 2 0.595527D-02 0.655396D+02-0.144799D-04 3-0.351671D-05-0.144799D-04 0.236627D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755510D+02 0.629784D-02-0.124152D-05 2 0.629784D-02 0.694165D+02-0.202075D-04 3-0.124152D-05-0.202075D-04 0.245405D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789220D+02 0.652753D-02 0.180872D-05 2 0.652753D-02 0.722292D+02-0.273538D-04 3 0.180872D-05-0.273538D-04 0.255156D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827187D+02 0.675235D-02 0.100711D-04 2 0.675235D-02 0.752499D+02-0.455796D-04 3 0.100711D-04-0.455796D-04 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:28:01 2008, MaxMem= 1009254400 cpu: 165.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23611 -10.22466 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95218 -0.81304 -0.77169 -0.63804 Alpha occ. eigenvalues -- -0.63629 -0.53603 -0.48700 -0.48104 -0.44161 Alpha occ. eigenvalues -- -0.41213 -0.40106 -0.37455 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13656 0.14363 Alpha virt. eigenvalues -- 0.14801 0.17346 0.17603 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26757 0.26812 0.28956 0.31173 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36088 0.37818 0.40560 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43817 0.45213 0.48559 0.50331 Alpha virt. eigenvalues -- 0.56572 0.61637 0.63988 0.66331 0.67002 Alpha virt. eigenvalues -- 0.70491 0.71334 0.90013 1.05017 1.06393 Alpha virt. eigenvalues -- 1.07308 1.09284 1.14277 1.18981 1.20952 Alpha virt. eigenvalues -- 1.36779 1.44140 1.66473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164329 0.522595 0.522424 -0.044074 -0.033011 -0.044058 2 C 0.522595 5.407996 -0.228937 0.400530 0.335306 -0.040013 3 C 0.522424 -0.228937 5.408076 -0.040036 0.008798 0.400657 4 C -0.044074 0.400530 -0.040036 5.168229 -0.061139 -0.052767 5 H -0.033011 0.335306 0.008798 -0.061139 0.507997 -0.002109 6 C -0.044058 -0.040013 0.400657 -0.052767 -0.002109 5.168176 7 H -0.032935 0.008789 0.335369 -0.002108 0.000041 -0.061175 8 C -0.036458 -0.097966 -0.097981 0.533169 0.004764 0.533173 9 H 0.003455 -0.011763 0.001723 0.298358 0.003575 0.004900 10 H 0.003454 0.001724 -0.011796 0.004901 0.000006 0.298362 11 H -0.000299 0.003748 0.003754 -0.024961 -0.000082 -0.024964 7 8 9 10 11 1 N -0.032935 -0.036458 0.003455 0.003454 -0.000299 2 C 0.008789 -0.097966 -0.011763 0.001724 0.003748 3 C 0.335369 -0.097981 0.001723 -0.011796 0.003754 4 C -0.002108 0.533169 0.298358 0.004901 -0.024961 5 H 0.000041 0.004764 0.003575 0.000006 -0.000082 6 C -0.061175 0.533173 0.004900 0.298362 -0.024964 7 H 0.507717 0.004769 0.000006 0.003586 -0.000083 8 C 0.004769 5.029641 -0.014362 -0.014343 0.324422 9 H 0.000006 -0.014362 0.489224 -0.000077 -0.001722 10 H 0.003586 -0.014343 -0.000077 0.489244 -0.001723 11 H -0.000083 0.324422 -0.001722 -0.001723 0.488540 Mulliken atomic charges: 1 1 N -0.025422 2 C -0.302007 3 C -0.302052 4 C -0.180101 5 H 0.235854 6 C -0.180182 7 H 0.236022 8 C -0.168828 9 H 0.226684 10 H 0.226661 11 H 0.233370 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025422 2 C -0.066153 3 C -0.066029 4 C 0.046583 5 H 0.000000 6 C 0.046479 7 H 0.000000 8 C 0.064542 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -2.6784 Z= 0.0000 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4094 YY= -36.8092 ZZ= -38.1990 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0631 YY= -2.3367 ZZ= -3.7265 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0076 YYY= -19.1913 ZZZ= 0.0000 XYY= 0.0030 XXY= 1.9543 XXZ= 0.0000 XZZ= -0.0012 YZZ= 1.3367 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4393 YYYY= -286.2319 ZZZZ= -42.0083 XXXY= -0.0061 XXXZ= -0.0001 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6900 XXZZ= -59.4209 YYZZ= -57.7530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0030 N-N= 2.038803519407D+02 E-N=-9.836296762126D+02 KE= 2.466913310229D+02 Exact polarizability: 67.191 0.006 62.088 0.000 0.000 23.022 Approx polarizability: 110.524 0.006 106.611 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:28:01 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:28:01 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217029 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 Fri Oct 31 02:28:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:28:02 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:28:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:28:02 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421152160 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421152160 IErMin= 1 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.10D-04 OVMax= 9.75D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421210796 Delta-E= -0.000000058636 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421210796 IErMin= 2 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.99D-05 DE=-5.86D-08 OVMax= 1.45D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421211737 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421211737 IErMin= 3 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.174D+00 0.844D+00 Coeff: -0.177D-01 0.174D+00 0.844D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.92D-06 DE=-9.42D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421211774 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421211774 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 8.31D-13 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-03-0.714D-02 0.119D+00 0.889D+00 Coeff: -0.695D-03-0.714D-02 0.119D+00 0.889D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=5.20D-07 DE=-3.63D-11 OVMax= 7.86D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421211774 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421211774 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 8.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.178D-01 0.125D-01 0.560D+00 0.444D+00 Coeff: 0.883D-03-0.178D-01 0.125D-01 0.560D+00 0.444D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.04D-07 DE=-7.96D-13 OVMax= 3.00D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421211775 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421211775 IErMin= 6 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 8.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-03-0.577D-02-0.613D-02 0.116D+00 0.153D+00 0.742D+00 Coeff: 0.375D-03-0.577D-02-0.613D-02 0.116D+00 0.153D+00 0.742D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=5.87D-08 DE=-4.55D-13 OVMax= 9.48D-08 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.4387D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906626850D+02 PE=-9.836241494302D+02 EE= 2.848162438304D+02 Leave Link 502 at Fri Oct 31 02:28:04 2008, MaxMem= 1009254400 cpu: 12.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:28:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.65D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.07D-03 Max=1.64D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.52D-04 Max=7.30D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.01D-04 Max=5.61D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.96D-04 Max=2.52D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.82D-05 Max=7.60D-04 LinEq1: Iter= 13 NonCon= 21 RMS=1.35D-05 Max=4.11D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.48D-06 Max=5.36D-05 LinEq1: Iter= 15 NonCon= 14 RMS=6.12D-07 Max=1.06D-05 LinEq1: Iter= 16 NonCon= 8 RMS=4.79D-07 Max=6.69D-06 LinEq1: Iter= 17 NonCon= 7 RMS=5.67D-08 Max=6.10D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.01D-08 Max=1.25D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.64D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.518078D-04 0.620945D+02 3 -0.168491D-02 0.723455D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.535666D-04 0.634979D+02 3 -0.159962D-02 0.681114D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.546413D-04 0.643209D+02 3 -0.153977D-02 0.656008D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.563095D-04 0.655463D+02 3 -0.143394D-02 0.618825D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.622631D-04 0.694234D+02 3 -0.887470D-03 0.516735D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.674326D-04 0.722362D+02 3 -0.444732D-04 0.499587D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.739472D-04 0.752570D+02 3 0.250181D-02 0.741915D-03 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.518078D-04-0.168491D-02 2-0.518078D-04 0.620945D+02 0.723455D-03 3-0.168491D-02 0.723455D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.535666D-04-0.159962D-02 2-0.535666D-04 0.634979D+02 0.681114D-03 3-0.159962D-02 0.681114D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.546413D-04-0.153977D-02 2-0.546413D-04 0.643209D+02 0.656008D-03 3-0.153977D-02 0.656008D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.563095D-04-0.143394D-02 2-0.563095D-04 0.655463D+02 0.618825D-03 3-0.143394D-02 0.618825D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.622631D-04-0.887470D-03 2-0.622631D-04 0.694234D+02 0.516735D-03 3-0.887470D-03 0.516735D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.674326D-04-0.444732D-04 2-0.674326D-04 0.722362D+02 0.499587D-03 3-0.444732D-04 0.499587D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.739472D-04 0.250181D-02 2-0.739472D-04 0.752570D+02 0.741915D-03 3 0.250181D-02 0.741915D-03 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:28:15 2008, MaxMem= 1009254400 cpu: 168.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508009 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0007 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0019 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0019 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0018 XYY= -0.0002 XXY= 1.9539 XXZ= 0.0038 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0007 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0061 YYYX= -0.0005 YYYZ= -0.0004 ZZZX= 0.0037 ZZZY= -0.0023 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0061 YYXZ= -0.0030 ZZXY= 0.0000 N-N= 2.038778217029D+02 E-N=-9.836241486184D+02 KE= 2.466906626850D+02 Exact polarizability: 67.196 0.000 62.095 -0.002 0.001 23.023 Approx polarizability: 110.529 0.000 106.620 -0.001 -0.001 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:28:16 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:28:16 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217251 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 Fri Oct 31 02:28:16 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:28:17 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:28:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:28:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421153112 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421153112 IErMin= 1 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.43D-06 MaxDP=1.10D-04 OVMax= 9.75D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421211748 Delta-E= -0.000000058636 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421211748 IErMin= 2 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.99D-05 DE=-5.86D-08 OVMax= 1.45D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421212689 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421212689 IErMin= 3 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.174D+00 0.844D+00 Coeff: -0.177D-01 0.174D+00 0.844D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.92D-06 DE=-9.42D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421212725 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421212725 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-03-0.718D-02 0.119D+00 0.889D+00 Coeff: -0.692D-03-0.718D-02 0.119D+00 0.889D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=5.17D-07 DE=-3.63D-11 OVMax= 7.86D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421212726 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421212726 IErMin= 4 ErrMin= 8.93D-08 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 9.04D-13 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-03-0.178D-01 0.125D-01 0.561D+00 0.444D+00 Coeff: 0.883D-03-0.178D-01 0.125D-01 0.561D+00 0.444D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=3.02D-07 DE=-5.12D-13 OVMax= 3.00D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421212727 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421212727 IErMin= 6 ErrMin= 2.17D-08 ErrMax= 2.17D-08 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.580D-02-0.611D-02 0.117D+00 0.154D+00 0.741D+00 Coeff: 0.376D-03-0.580D-02-0.611D-02 0.117D+00 0.154D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=5.91D-08 DE=-1.02D-12 OVMax= 9.54D-08 SCF Done: E(RB+HF-LYP) = -248.239421213 A.U. after 6 cycles Convg = 0.4403D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906626926D+02 PE=-9.836241494831D+02 EE= 2.848162438527D+02 Leave Link 502 at Fri Oct 31 02:28:19 2008, MaxMem= 1009254400 cpu: 12.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:28:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.65D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.07D-03 Max=1.63D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.53D-04 Max=7.26D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.01D-04 Max=5.62D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.97D-04 Max=2.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.89D-05 Max=7.93D-04 LinEq1: Iter= 13 NonCon= 21 RMS=1.40D-05 Max=4.14D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.49D-06 Max=5.41D-05 LinEq1: Iter= 15 NonCon= 14 RMS=6.10D-07 Max=1.05D-05 LinEq1: Iter= 16 NonCon= 8 RMS=4.78D-07 Max=6.70D-06 LinEq1: Iter= 17 NonCon= 7 RMS=5.66D-08 Max=6.09D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.00D-08 Max=1.25D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.63D-09 Max=1.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.517231D-04 0.620945D+02 3 0.167535D-02 -0.745504D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.534780D-04 0.634979D+02 3 0.159096D-02 -0.705714D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.545503D-04 0.643209D+02 3 0.153170D-02 -0.682247D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.562148D-04 0.655463D+02 3 0.142686D-02 -0.647747D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.621552D-04 0.694234D+02 3 0.884939D-03 -0.557107D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.673114D-04 0.722362D+02 3 0.480331D-04 -0.554244D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.737955D-04 0.752570D+02 3 -0.248175D-02 -0.832997D-03 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.517231D-04 0.167535D-02 2-0.517231D-04 0.620945D+02-0.745504D-03 3 0.167535D-02-0.745504D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.534780D-04 0.159096D-02 2-0.534780D-04 0.634979D+02-0.705714D-03 3 0.159096D-02-0.705714D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.545503D-04 0.153170D-02 2-0.545503D-04 0.643209D+02-0.682247D-03 3 0.153170D-02-0.682247D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.562148D-04 0.142686D-02 2-0.562148D-04 0.655463D+02-0.647747D-03 3 0.142686D-02-0.647747D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.621552D-04 0.884939D-03 2-0.621552D-04 0.694234D+02-0.557107D-03 3 0.884939D-03-0.557107D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.673114D-04 0.480331D-04 2-0.673114D-04 0.722362D+02-0.554244D-03 3 0.480331D-04-0.554244D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.737955D-04-0.248175D-02 2-0.737955D-04 0.752570D+02-0.832997D-03 3-0.248175D-02-0.832997D-03 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:28:30 2008, MaxMem= 1009254400 cpu: 169.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508009 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0007 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0019 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0019 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0018 XYY= -0.0002 XXY= 1.9539 XXZ= -0.0038 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0007 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0060 YYYX= -0.0005 YYYZ= 0.0004 ZZZX= -0.0037 ZZZY= 0.0024 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0061 YYXZ= 0.0029 ZZXY= 0.0000 N-N= 2.038778217251D+02 E-N=-9.836241486715D+02 KE= 2.466906626926D+02 Exact polarizability: 67.196 0.000 62.095 0.002 -0.001 23.023 Approx polarizability: 110.529 0.000 106.620 0.001 0.001 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:28:30 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 7 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:28:31 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778303820 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 Fri Oct 31 02:28:31 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:28:31 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:28:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:28:32 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419504102 DIIS: error= 5.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419504102 IErMin= 1 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=2.49D-04 OVMax= 4.32D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419972591 Delta-E= -0.000000468489 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419972591 IErMin= 2 ErrMin= 4.34D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D+00 0.702D+00 Coeff: 0.298D+00 0.702D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.64D-06 MaxDP=1.65D-04 DE=-4.68D-07 OVMax= 2.60D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419996333 Delta-E= -0.000000023742 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419996333 IErMin= 3 ErrMin= 3.94D-05 ErrMax= 3.94D-05 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 8.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.460D+00 0.562D+00 Coeff: -0.222D-01 0.460D+00 0.562D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=8.50D-05 DE=-2.37D-08 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420067061 Delta-E= -0.000000070728 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420067061 IErMin= 4 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.234D+00 0.322D+00 0.461D+00 Coeff: -0.174D-01 0.234D+00 0.322D+00 0.461D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.78D-05 DE=-7.07D-08 OVMax= 3.11D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420069793 Delta-E= -0.000000002732 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420069793 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 9.96D-11 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02-0.483D-02 0.194D-01 0.175D+00 0.813D+00 Coeff: -0.197D-02-0.483D-02 0.194D-01 0.175D+00 0.813D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=2.25D-06 DE=-2.73D-09 OVMax= 6.23D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420069928 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420069928 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 9.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.109D-01-0.139D-01 0.121D-01 0.732D-01 0.939D+00 Coeff: 0.589D-03-0.109D-01-0.139D-01 0.121D-01 0.732D-01 0.939D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=5.00D-07 DE=-1.36D-10 OVMax= 2.08D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420069933 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420069933 IErMin= 7 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.886D-03-0.189D-02-0.442D-02-0.191D-01 0.497D-01 Coeff-Com: 0.977D+00 Coeff: 0.110D-03-0.886D-03-0.189D-02-0.442D-02-0.191D-01 0.497D-01 Coeff: 0.977D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=8.81D-08 DE=-4.26D-12 OVMax= 2.60D-07 SCF Done: E(RB+HF-LYP) = -248.239420070 A.U. after 7 cycles Convg = 0.9163D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906676875D+02 PE=-9.836241687601D+02 EE= 2.848162506206D+02 Leave Link 502 at Fri Oct 31 02:28:33 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:28:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.14D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.94D-03 Max=6.93D-02 LinEq1: Iter= 8 NonCon= 21 RMS=4.79D-03 Max=1.38D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.48D-03 Max=3.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.32D-04 Max=3.67D-03 LinEq1: Iter= 11 NonCon= 21 RMS=6.78D-05 Max=9.73D-04 LinEq1: Iter= 12 NonCon= 21 RMS=2.12D-05 Max=4.07D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.55D-05 Max=4.93D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.37D-06 Max=1.40D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.01D-06 Max=1.31D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.60D-07 Max=3.93D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.63D-08 Max=1.03D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.11D-08 Max=2.68D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.57D-09 Max=7.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 0.561935D-02 0.620945D+02 3 -0.482431D-05 -0.110553D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 0.598583D-02 0.634979D+02 3 -0.438026D-05 -0.123319D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 0.621005D-02 0.643209D+02 3 -0.408521D-05 -0.131523D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 0.655813D-02 0.655463D+02 3 -0.358843D-05 -0.144949D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 0.779619D-02 0.694234D+02 3 -0.131898D-05 -0.202206D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 0.886566D-02 0.722362D+02 3 0.174360D-05 -0.273596D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 0.102402D-01 0.752570D+02 3 0.101089D-04 -0.455438D-04 0.278960D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02 0.561935D-02-0.482431D-05 2 0.561935D-02 0.620945D+02-0.110553D-04 3-0.482431D-05-0.110553D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.598583D-02-0.438026D-05 2 0.598583D-02 0.634979D+02-0.123319D-04 3-0.438026D-05-0.123319D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02 0.621005D-02-0.408521D-05 2 0.621005D-02 0.643209D+02-0.131523D-04 3-0.408521D-05-0.131523D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02 0.655813D-02-0.358843D-05 2 0.655813D-02 0.655463D+02-0.144949D-04 3-0.358843D-05-0.144949D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02 0.779619D-02-0.131898D-05 2 0.779619D-02 0.694234D+02-0.202206D-04 3-0.131898D-05-0.202206D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02 0.886566D-02 0.174360D-05 2 0.886566D-02 0.722362D+02-0.273596D-04 3 0.174360D-05-0.273596D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02 0.102402D-01 0.101089D-04 2 0.102402D-01 0.752570D+02-0.455438D-04 3 0.101089D-04-0.455438D-04 0.278960D+02 Leave Link 1002 at Fri Oct 31 02:28:45 2008, MaxMem= 1009254400 cpu: 167.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23617 -10.23614 -10.22467 -10.21585 Alpha occ. eigenvalues -- -10.21576 -0.95219 -0.81305 -0.77167 -0.63805 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48699 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26755 0.26809 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56570 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522620 0.522397 -0.044068 -0.033009 -0.044060 2 C 0.522620 5.408174 -0.228930 0.400443 0.335299 -0.040138 3 C 0.522397 -0.228930 5.407991 -0.039937 0.008790 0.400616 4 C -0.044068 0.400443 -0.039937 5.167695 -0.061110 -0.052756 5 H -0.033009 0.335299 0.008790 -0.061110 0.507984 -0.002103 6 C -0.044060 -0.040138 0.400616 -0.052756 -0.002103 5.168725 7 H -0.033019 0.008802 0.335305 -0.002116 0.000041 -0.061163 8 C -0.036461 -0.097904 -0.098000 0.533362 0.004759 0.532963 9 H 0.003455 -0.011780 0.001721 0.298347 0.003575 0.004908 10 H 0.003453 0.001726 -0.011749 0.004890 0.000006 0.298381 11 H -0.000298 0.003749 0.003747 -0.024912 -0.000083 -0.025003 7 8 9 10 11 1 N -0.033019 -0.036461 0.003455 0.003453 -0.000298 2 C 0.008802 -0.097904 -0.011780 0.001726 0.003749 3 C 0.335305 -0.098000 0.001721 -0.011749 0.003747 4 C -0.002116 0.533362 0.298347 0.004890 -0.024912 5 H 0.000041 0.004759 0.003575 0.000006 -0.000083 6 C -0.061163 0.532963 0.004908 0.298381 -0.025003 7 H 0.508032 0.004772 0.000006 0.003576 -0.000082 8 C 0.004772 5.029664 -0.014369 -0.014353 0.324410 9 H 0.000006 -0.014369 0.489233 -0.000077 -0.001722 10 H 0.003576 -0.014353 -0.000077 0.489205 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302061 3 C -0.301950 4 C -0.179839 5 H 0.235850 6 C -0.180370 7 H 0.235847 8 C -0.168844 9 H 0.226702 10 H 0.226663 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066211 3 C -0.066103 4 C 0.046864 5 H 0.000000 6 C 0.046294 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= 0.0013 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0145 YYY= -19.1913 ZZZ= 0.0000 XYY= -0.0080 XXY= 1.9540 XXZ= 0.0000 XZZ= -0.0018 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4647 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0288 XXXZ= -0.0001 YYYX= 0.0275 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0061 N-N= 2.038778303820D+02 E-N=-9.836241683183D+02 KE= 2.466906676875D+02 Exact polarizability: 67.196 0.006 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 0.021 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:28:45 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:28:45 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778301266 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 Fri Oct 31 02:28:45 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:28:46 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:28:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:28:46 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419502701 DIIS: error= 5.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419502701 IErMin= 1 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=2.49D-04 OVMax= 4.32D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419971189 Delta-E= -0.000000468488 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419971189 IErMin= 2 ErrMin= 4.34D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D+00 0.702D+00 Coeff: 0.298D+00 0.702D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.64D-06 MaxDP=1.65D-04 DE=-4.68D-07 OVMax= 2.60D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419994931 Delta-E= -0.000000023742 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419994931 IErMin= 3 ErrMin= 3.94D-05 ErrMax= 3.94D-05 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 8.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.460D+00 0.562D+00 Coeff: -0.222D-01 0.460D+00 0.562D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=8.50D-05 DE=-2.37D-08 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420065660 Delta-E= -0.000000070728 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420065660 IErMin= 4 ErrMin= 8.67D-06 ErrMax= 8.67D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.234D+00 0.322D+00 0.461D+00 Coeff: -0.174D-01 0.234D+00 0.322D+00 0.461D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.78D-05 DE=-7.07D-08 OVMax= 3.11D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420068392 Delta-E= -0.000000002732 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420068392 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 9.96D-11 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02-0.483D-02 0.194D-01 0.175D+00 0.813D+00 Coeff: -0.197D-02-0.483D-02 0.194D-01 0.175D+00 0.813D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=2.25D-06 DE=-2.73D-09 OVMax= 6.23D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420068527 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420068527 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 9.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.109D-01-0.139D-01 0.121D-01 0.732D-01 0.939D+00 Coeff: 0.589D-03-0.109D-01-0.139D-01 0.121D-01 0.732D-01 0.939D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.09D-08 MaxDP=5.00D-07 DE=-1.35D-10 OVMax= 2.08D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420068532 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420068532 IErMin= 7 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.885D-03-0.189D-02-0.442D-02-0.191D-01 0.496D-01 Coeff-Com: 0.977D+00 Coeff: 0.110D-03-0.885D-03-0.189D-02-0.442D-02-0.191D-01 0.496D-01 Coeff: 0.977D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.16D-09 MaxDP=8.81D-08 DE=-4.77D-12 OVMax= 2.60D-07 SCF Done: E(RB+HF-LYP) = -248.239420069 A.U. after 7 cycles Convg = 0.9161D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906676744D+02 PE=-9.836241682378D+02 EE= 2.848162503682D+02 Leave Link 502 at Fri Oct 31 02:28:48 2008, MaxMem= 1009254400 cpu: 13.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:28:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.16D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.94D-03 Max=6.99D-02 LinEq1: Iter= 8 NonCon= 21 RMS=4.83D-03 Max=1.39D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.48D-03 Max=3.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.32D-04 Max=3.67D-03 LinEq1: Iter= 11 NonCon= 21 RMS=6.78D-05 Max=9.73D-04 LinEq1: Iter= 12 NonCon= 21 RMS=2.11D-05 Max=4.06D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.55D-05 Max=4.95D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.38D-06 Max=1.39D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.01D-06 Max=1.31D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.66D-07 Max=4.13D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.61D-08 Max=1.04D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.11D-08 Max=2.60D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.54D-09 Max=7.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.571426D-02 0.620945D+02 3 -0.473536D-05 -0.109932D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.608384D-02 0.634979D+02 3 -0.428520D-05 -0.122675D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.630996D-02 0.643209D+02 3 -0.398670D-05 -0.130867D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.666101D-02 0.655463D+02 3 -0.348529D-05 -0.144276D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.790986D-02 0.694234D+02 3 -0.121235D-05 -0.201512D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.898901D-02 0.722362D+02 3 0.181527D-05 -0.272976D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.103765D-01 0.752570D+02 3 0.994830D-05 -0.455384D-04 0.278960D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.571426D-02-0.473536D-05 2-0.571426D-02 0.620945D+02-0.109932D-04 3-0.473536D-05-0.109932D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.608384D-02-0.428520D-05 2-0.608384D-02 0.634979D+02-0.122675D-04 3-0.428520D-05-0.122675D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.630996D-02-0.398670D-05 2-0.630996D-02 0.643209D+02-0.130867D-04 3-0.398670D-05-0.130867D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.666101D-02-0.348529D-05 2-0.666101D-02 0.655463D+02-0.144276D-04 3-0.348529D-05-0.144276D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.790986D-02-0.121235D-05 2-0.790986D-02 0.694234D+02-0.201512D-04 3-0.121235D-05-0.201512D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.898901D-02 0.181527D-05 2-0.898901D-02 0.722362D+02-0.272976D-04 3 0.181527D-05-0.272976D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.103765D-01 0.994830D-05 2-0.103765D-01 0.752570D+02-0.455384D-04 3 0.994830D-05-0.455384D-04 0.278960D+02 Leave Link 1002 at Fri Oct 31 02:28:59 2008, MaxMem= 1009254400 cpu: 165.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23617 -10.23614 -10.22467 -10.21585 Alpha occ. eigenvalues -- -10.21576 -0.95219 -0.81305 -0.77167 -0.63805 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48699 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26755 0.26809 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56570 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522397 0.522620 -0.044060 -0.033019 -0.044068 2 C 0.522397 5.407991 -0.228930 0.400616 0.335305 -0.039937 3 C 0.522620 -0.228930 5.408174 -0.040138 0.008802 0.400442 4 C -0.044060 0.400616 -0.040138 5.168725 -0.061163 -0.052756 5 H -0.033019 0.335305 0.008802 -0.061163 0.508032 -0.002116 6 C -0.044068 -0.039937 0.400442 -0.052756 -0.002116 5.167695 7 H -0.033009 0.008790 0.335299 -0.002103 0.000041 -0.061110 8 C -0.036461 -0.097999 -0.097905 0.532963 0.004772 0.533362 9 H 0.003453 -0.011749 0.001726 0.298381 0.003576 0.004890 10 H 0.003455 0.001721 -0.011780 0.004908 0.000006 0.298347 11 H -0.000298 0.003747 0.003749 -0.025003 -0.000082 -0.024912 7 8 9 10 11 1 N -0.033009 -0.036461 0.003453 0.003455 -0.000298 2 C 0.008790 -0.097999 -0.011749 0.001721 0.003747 3 C 0.335299 -0.097905 0.001726 -0.011780 0.003749 4 C -0.002103 0.532963 0.298381 0.004908 -0.025003 5 H 0.000041 0.004772 0.003576 0.000006 -0.000082 6 C -0.061110 0.533362 0.004890 0.298347 -0.024912 7 H 0.507984 0.004759 0.000006 0.003575 -0.000083 8 C 0.004759 5.029664 -0.014353 -0.014369 0.324410 9 H 0.000006 -0.014353 0.489206 -0.000077 -0.001722 10 H 0.003575 -0.014369 -0.000077 0.489232 -0.001722 11 H -0.000083 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.301951 3 C -0.302060 4 C -0.180369 5 H 0.235848 6 C -0.179839 7 H 0.235849 8 C -0.168844 9 H 0.226663 10 H 0.226703 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066103 3 C -0.066211 4 C 0.046293 5 H 0.000000 6 C 0.046864 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0146 YYY= -19.1913 ZZZ= 0.0000 XYY= 0.0076 XXY= 1.9540 XXZ= 0.0000 XZZ= 0.0018 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4647 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= -0.0286 XXXZ= -0.0001 YYYX= -0.0285 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0060 N-N= 2.038778301266D+02 E-N=-9.836241677967D+02 KE= 2.466906676744D+02 Exact polarizability: 67.196 -0.006 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 -0.021 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:28:59 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:28:59 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8939612428 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 Fri Oct 31 02:29:00 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4821. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:29:00 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:29:00 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:29:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419486357 DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419486357 IErMin= 1 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=2.22D-04 OVMax= 2.03D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419884418 Delta-E= -0.000000398061 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419884418 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00 0.864D+00 Coeff: 0.136D+00 0.864D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.07D-04 DE=-3.98D-07 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419864711 Delta-E= 0.000000019706 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419884418 IErMin= 2 ErrMin= 2.97D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.561D+00 0.451D+00 Coeff: -0.121D-01 0.561D+00 0.451D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=6.10D-05 DE= 1.97D-08 OVMax= 1.28D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419914213 Delta-E= -0.000000049501 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419914213 IErMin= 4 ErrMin= 8.97D-06 ErrMax= 8.97D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.301D+00 0.272D+00 0.437D+00 Coeff: -0.106D-01 0.301D+00 0.272D+00 0.437D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=1.57D-05 DE=-4.95D-08 OVMax= 2.59D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419915833 Delta-E= -0.000000001621 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419915833 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.365D-01 0.526D-01 0.226D+00 0.688D+00 Coeff: -0.329D-02 0.365D-01 0.526D-01 0.226D+00 0.688D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.93D-06 DE=-1.62D-09 OVMax= 4.07D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419915932 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419915932 IErMin= 6 ErrMin= 2.90D-07 ErrMax= 2.90D-07 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.534D-02 0.150D-01 0.981D-01 0.330D+00 0.553D+00 Coeff: -0.104D-02 0.534D-02 0.150D-01 0.981D-01 0.330D+00 0.553D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=8.17D-07 DE=-9.87D-11 OVMax= 1.06D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419915939 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419915939 IErMin= 7 ErrMin= 8.28D-08 ErrMax= 8.28D-08 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 5.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03-0.770D-03 0.303D-02 0.311D-01 0.102D+00 0.274D+00 Coeff-Com: 0.591D+00 Coeff: -0.216D-03-0.770D-03 0.303D-02 0.311D-01 0.102D+00 0.274D+00 Coeff: 0.591D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.02D-07 DE=-6.76D-12 OVMax= 2.18D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419915938 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -248.239419915939 IErMin= 8 ErrMin= 2.31D-08 ErrMax= 2.31D-08 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 4.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.900D-03-0.520D-04 0.384D-02 0.806D-02 0.734D-01 Coeff-Com: 0.277D+00 0.638D+00 Coeff: 0.107D-04-0.900D-03-0.520D-04 0.384D-02 0.806D-02 0.734D-01 Coeff: 0.277D+00 0.638D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=9.02D-08 DE= 1.14D-13 OVMax= 8.80D-08 SCF Done: E(RB+HF-LYP) = -248.239419916 A.U. after 8 cycles Convg = 0.4308D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918028466D+02 PE=-9.836572561679D+02 EE= 2.848320721625D+02 Leave Link 502 at Fri Oct 31 02:29:02 2008, MaxMem= 1009254400 cpu: 16.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:29:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.80D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.18D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.47D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.88D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-04 Max=2.05D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.45D-04 Max=4.10D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.66D-05 Max=5.70D-04 LinEq1: Iter= 12 NonCon= 21 RMS=8.82D-06 Max=2.59D-04 LinEq1: Iter= 13 NonCon= 19 RMS=3.68D-06 Max=1.05D-04 LinEq1: Iter= 14 NonCon= 14 RMS=6.20D-07 Max=9.03D-06 LinEq1: Iter= 15 NonCon= 10 RMS=2.56D-07 Max=5.42D-06 LinEq1: Iter= 16 NonCon= 8 RMS=8.60D-08 Max=1.93D-06 LinEq1: Iter= 17 NonCon= 3 RMS=2.98D-08 Max=9.74D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.38D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671938D+02 2 -0.475328D-04 0.620902D+02 3 -0.477740D-05 -0.110235D-04 0.230264D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687617D+02 2 -0.490829D-04 0.634929D+02 3 -0.433008D-05 -0.122988D-04 0.232797D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696867D+02 2 -0.500349D-04 0.643155D+02 3 -0.403325D-05 -0.131184D-04 0.234320D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710728D+02 2 -0.515207D-04 0.655402D+02 3 -0.353419D-05 -0.144596D-04 0.236667D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755478D+02 2 -0.569142D-04 0.694152D+02 3 -0.126528D-05 -0.201778D-04 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789147D+02 2 -0.617457D-04 0.722263D+02 3 0.177080D-05 -0.272993D-04 0.255174D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827052D+02 2 -0.682402D-04 0.752450D+02 3 0.996182D-05 -0.453834D-04 0.278839D+02 Isotropic polarizability for W= 0.154452 61.94 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671938D+02-0.475328D-04-0.477740D-05 2-0.475328D-04 0.620902D+02-0.110235D-04 3-0.477740D-05-0.110235D-04 0.230264D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687617D+02-0.490829D-04-0.433008D-05 2-0.490829D-04 0.634929D+02-0.122988D-04 3-0.433008D-05-0.122988D-04 0.232797D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696867D+02-0.500349D-04-0.403325D-05 2-0.500349D-04 0.643155D+02-0.131184D-04 3-0.403325D-05-0.131184D-04 0.234320D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710728D+02-0.515207D-04-0.353419D-05 2-0.515207D-04 0.655402D+02-0.144596D-04 3-0.353419D-05-0.144596D-04 0.236667D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755478D+02-0.569142D-04-0.126528D-05 2-0.569142D-04 0.694152D+02-0.201778D-04 3-0.126528D-05-0.201778D-04 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789147D+02-0.617457D-04 0.177080D-05 2-0.617457D-04 0.722263D+02-0.272993D-04 3 0.177080D-05-0.272993D-04 0.255174D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827052D+02-0.682402D-04 0.996182D-05 2-0.682402D-04 0.752450D+02-0.453834D-04 3 0.996182D-05-0.453834D-04 0.278839D+02 Leave Link 1002 at Fri Oct 31 02:29:13 2008, MaxMem= 1009254400 cpu: 160.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23615 -10.22465 -10.21578 Alpha occ. eigenvalues -- -10.21576 -0.95222 -0.81315 -0.77172 -0.63810 Alpha occ. eigenvalues -- -0.63618 -0.53597 -0.48703 -0.48102 -0.44165 Alpha occ. eigenvalues -- -0.41189 -0.40111 -0.37463 -0.29409 -0.27348 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03694 -0.02604 0.11975 0.13645 0.14354 Alpha virt. eigenvalues -- 0.14805 0.17340 0.17597 0.21022 0.23341 Alpha virt. eigenvalues -- 0.26758 0.26794 0.28953 0.31162 0.34554 Alpha virt. eigenvalues -- 0.35208 0.36091 0.37838 0.40547 0.41501 Alpha virt. eigenvalues -- 0.43798 0.43818 0.45228 0.48555 0.50345 Alpha virt. eigenvalues -- 0.56611 0.61660 0.64000 0.66332 0.67018 Alpha virt. eigenvalues -- 0.70491 0.71335 0.90013 1.04987 1.06382 Alpha virt. eigenvalues -- 1.07294 1.09349 1.14236 1.18967 1.20931 Alpha virt. eigenvalues -- 1.36767 1.44137 1.66486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164382 0.522508 0.522508 -0.044059 -0.033010 -0.044059 2 C 0.522508 5.408239 -0.228926 0.400451 0.335316 -0.040105 3 C 0.522508 -0.228926 5.408239 -0.040105 0.008794 0.400451 4 C -0.044059 0.400451 -0.040105 5.168446 -0.061151 -0.052550 5 H -0.033010 0.335316 0.008794 -0.061151 0.507993 -0.002105 6 C -0.044059 -0.040105 0.400451 -0.052550 -0.002105 5.168446 7 H -0.033010 0.008794 0.335316 -0.002105 0.000041 -0.061151 8 C -0.036452 -0.098002 -0.098003 0.533262 0.004774 0.533262 9 H 0.003454 -0.011775 0.001725 0.298325 0.003573 0.004888 10 H 0.003454 0.001725 -0.011775 0.004888 0.000006 0.298325 11 H -0.000299 0.003772 0.003772 -0.025034 -0.000082 -0.025034 7 8 9 10 11 1 N -0.033010 -0.036452 0.003454 0.003454 -0.000299 2 C 0.008794 -0.098002 -0.011775 0.001725 0.003772 3 C 0.335316 -0.098003 0.001725 -0.011775 0.003772 4 C -0.002105 0.533262 0.298325 0.004888 -0.025034 5 H 0.000041 0.004774 0.003573 0.000006 -0.000082 6 C -0.061151 0.533262 0.004888 0.298325 -0.025034 7 H 0.507994 0.004774 0.000006 0.003573 -0.000082 8 C 0.004774 5.028606 -0.014292 -0.014292 0.324360 9 H 0.000006 -0.014292 0.489114 -0.000077 -0.001739 10 H 0.003573 -0.014292 -0.000077 0.489114 -0.001739 11 H -0.000082 0.324360 -0.001739 -0.001739 0.489253 Mulliken atomic charges: 1 1 N -0.025418 2 C -0.301997 3 C -0.301996 4 C -0.180368 5 H 0.235851 6 C -0.180368 7 H 0.235850 8 C -0.167998 9 H 0.226796 10 H 0.226797 11 H 0.232852 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025418 2 C -0.066146 3 C -0.066146 4 C 0.046428 5 H 0.000000 6 C 0.046428 7 H 0.000000 8 C 0.064854 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6772 Z= 0.0000 Tot= 2.6772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4091 YY= -36.8143 ZZ= -38.1979 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0647 YY= -2.3405 ZZ= -3.7242 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1874 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9444 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4380 YYYY= -286.2246 ZZZZ= -42.0031 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6727 XXZZ= -59.4204 YYZZ= -57.7439 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038939612428D+02 E-N=-9.836572586183D+02 KE= 2.466918028466D+02 Exact polarizability: 67.194 0.000 62.090 0.000 0.000 23.026 Approx polarizability: 110.522 0.000 106.573 0.000 0.000 29.073 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:29:13 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:29:14 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8616925892 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 Fri Oct 31 02:29:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:29:14 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:29:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:29:15 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239419463858 DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419463858 IErMin= 1 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=2.23D-04 OVMax= 2.02D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419861762 Delta-E= -0.000000397905 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419861762 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00 0.864D+00 Coeff: 0.136D+00 0.864D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.07D-04 DE=-3.98D-07 OVMax= 1.96D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419842176 Delta-E= 0.000000019586 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419861762 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.561D+00 0.451D+00 Coeff: -0.120D-01 0.561D+00 0.451D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=6.10D-05 DE= 1.96D-08 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419891596 Delta-E= -0.000000049420 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419891596 IErMin= 4 ErrMin= 8.97D-06 ErrMax= 8.97D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.301D+00 0.272D+00 0.437D+00 Coeff: -0.106D-01 0.301D+00 0.272D+00 0.437D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=1.57D-05 DE=-4.94D-08 OVMax= 2.59D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419893216 Delta-E= -0.000000001620 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419893216 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.364D-01 0.526D-01 0.227D+00 0.687D+00 Coeff: -0.329D-02 0.364D-01 0.526D-01 0.227D+00 0.687D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.93D-06 DE=-1.62D-09 OVMax= 4.12D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419893316 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419893316 IErMin= 6 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.530D-02 0.149D-01 0.980D-01 0.328D+00 0.555D+00 Coeff: -0.104D-02 0.530D-02 0.149D-01 0.980D-01 0.328D+00 0.555D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=8.14D-07 DE=-9.95D-11 OVMax= 1.06D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419893322 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419893322 IErMin= 7 ErrMin= 8.22D-08 ErrMax= 8.22D-08 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03-0.774D-03 0.302D-02 0.311D-01 0.102D+00 0.275D+00 Coeff-Com: 0.590D+00 Coeff: -0.216D-03-0.774D-03 0.302D-02 0.311D-01 0.102D+00 0.275D+00 Coeff: 0.590D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.00D-07 DE=-6.08D-12 OVMax= 2.18D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419893322 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419893322 IErMin= 8 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 4.32D-14 BMatP= 4.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.901D-03-0.518D-04 0.384D-02 0.803D-02 0.739D-01 Coeff-Com: 0.278D+00 0.637D+00 Coeff: 0.106D-04-0.901D-03-0.518D-04 0.384D-02 0.803D-02 0.739D-01 Coeff: 0.278D+00 0.637D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=9.09D-08 DE=-4.55D-13 OVMax= 8.89D-08 SCF Done: E(RB+HF-LYP) = -248.239419893 A.U. after 8 cycles Convg = 0.4330D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466895296079D+02 PE=-9.835910600432D+02 EE= 2.848004179529D+02 Leave Link 502 at Fri Oct 31 02:29:16 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:29:16 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.85D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.33D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.95D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.84D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-04 Max=2.07D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.46D-04 Max=4.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.61D-05 Max=5.68D-04 LinEq1: Iter= 12 NonCon= 21 RMS=8.86D-06 Max=2.64D-04 LinEq1: Iter= 13 NonCon= 19 RMS=3.70D-06 Max=1.04D-04 LinEq1: Iter= 14 NonCon= 14 RMS=6.22D-07 Max=9.11D-06 LinEq1: Iter= 15 NonCon= 10 RMS=2.63D-07 Max=5.55D-06 LinEq1: Iter= 16 NonCon= 8 RMS=8.64D-08 Max=2.06D-06 LinEq1: Iter= 17 NonCon= 3 RMS=3.03D-08 Max=9.77D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.36D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671991D+02 2 -0.473777D-04 0.620990D+02 3 -0.478223D-05 -0.110250D-04 0.230203D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687690D+02 2 -0.489249D-04 0.635030D+02 3 -0.433539D-05 -0.123005D-04 0.232736D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696953D+02 2 -0.498756D-04 0.643264D+02 3 -0.403871D-05 -0.131204D-04 0.234258D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710835D+02 2 -0.513602D-04 0.655524D+02 3 -0.353961D-05 -0.144626D-04 0.236605D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755671D+02 2 -0.567574D-04 0.694317D+02 3 -0.126594D-05 -0.201940D-04 0.245388D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789429D+02 2 -0.616028D-04 0.722463D+02 3 0.178841D-05 -0.273576D-04 0.255155D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827465D+02 2 -0.681308D-04 0.752691D+02 3 0.100963D-04 -0.456991D-04 0.279079D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671991D+02-0.473777D-04-0.478223D-05 2-0.473777D-04 0.620990D+02-0.110250D-04 3-0.478223D-05-0.110250D-04 0.230203D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687690D+02-0.489249D-04-0.433539D-05 2-0.489249D-04 0.635030D+02-0.123005D-04 3-0.433539D-05-0.123005D-04 0.232736D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696953D+02-0.498756D-04-0.403871D-05 2-0.498756D-04 0.643264D+02-0.131204D-04 3-0.403871D-05-0.131204D-04 0.234258D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710835D+02-0.513602D-04-0.353961D-05 2-0.513602D-04 0.655524D+02-0.144626D-04 3-0.353961D-05-0.144626D-04 0.236605D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755671D+02-0.567574D-04-0.126594D-05 2-0.567574D-04 0.694317D+02-0.201940D-04 3-0.126594D-05-0.201940D-04 0.245388D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789429D+02-0.616028D-04 0.178841D-05 2-0.616028D-04 0.722463D+02-0.273576D-04 3 0.178841D-05-0.273576D-04 0.255155D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827465D+02-0.681308D-04 0.100963D-04 2-0.681308D-04 0.752691D+02-0.456991D-04 3 0.100963D-04-0.456991D-04 0.279079D+02 Leave Link 1002 at Fri Oct 31 02:29:28 2008, MaxMem= 1009254400 cpu: 159.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22469 -10.21585 Alpha occ. eigenvalues -- -10.21583 -0.95215 -0.81295 -0.77163 -0.63799 Alpha occ. eigenvalues -- -0.63634 -0.53605 -0.48694 -0.48100 -0.44154 Alpha occ. eigenvalues -- -0.41239 -0.40101 -0.37442 -0.29397 -0.27345 Alpha occ. eigenvalues -- -0.25064 Alpha virt. eigenvalues -- -0.03711 -0.02600 0.11961 0.13665 0.14372 Alpha virt. eigenvalues -- 0.14794 0.17340 0.17603 0.21015 0.23337 Alpha virt. eigenvalues -- 0.26758 0.26817 0.28958 0.31179 0.34556 Alpha virt. eigenvalues -- 0.35216 0.36084 0.37794 0.40575 0.41501 Alpha virt. eigenvalues -- 0.43790 0.43812 0.45210 0.48559 0.50322 Alpha virt. eigenvalues -- 0.56528 0.61613 0.63981 0.66329 0.66982 Alpha virt. eigenvalues -- 0.70498 0.71336 0.90012 1.05046 1.06394 Alpha virt. eigenvalues -- 1.07297 1.09223 1.14311 1.18972 1.20957 Alpha virt. eigenvalues -- 1.36777 1.44140 1.66451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164350 0.522508 0.522508 -0.044069 -0.033017 -0.044069 2 C 0.522508 5.407927 -0.228934 0.400607 0.335288 -0.039970 3 C 0.522508 -0.228934 5.407927 -0.039970 0.008798 0.400607 4 C -0.044069 0.400607 -0.039970 5.167975 -0.061123 -0.052960 5 H -0.033017 0.335288 0.008798 -0.061123 0.508022 -0.002113 6 C -0.044069 -0.039970 0.400607 -0.052960 -0.002113 5.167975 7 H -0.033017 0.008798 0.335288 -0.002113 0.000041 -0.061123 8 C -0.036470 -0.097901 -0.097901 0.533063 0.004756 0.533063 9 H 0.003454 -0.011754 0.001723 0.298403 0.003577 0.004910 10 H 0.003454 0.001723 -0.011754 0.004910 0.000006 0.298403 11 H -0.000298 0.003724 0.003724 -0.024881 -0.000082 -0.024881 7 8 9 10 11 1 N -0.033017 -0.036470 0.003454 0.003454 -0.000298 2 C 0.008798 -0.097901 -0.011754 0.001723 0.003724 3 C 0.335288 -0.097901 0.001723 -0.011754 0.003724 4 C -0.002113 0.533063 0.298403 0.004910 -0.024881 5 H 0.000041 0.004756 0.003577 0.000006 -0.000082 6 C -0.061123 0.533063 0.004910 0.298403 -0.024881 7 H 0.508022 0.004756 0.000006 0.003577 -0.000082 8 C 0.004756 5.030724 -0.014430 -0.014430 0.324461 9 H 0.000006 -0.014430 0.489324 -0.000076 -0.001706 10 H 0.003577 -0.014430 -0.000076 0.489323 -0.001706 11 H -0.000082 0.324461 -0.001706 -0.001706 0.487828 Mulliken atomic charges: 1 1 N -0.025334 2 C -0.302015 3 C -0.302014 4 C -0.179840 5 H 0.235847 6 C -0.179840 7 H 0.235847 8 C -0.169691 9 H 0.226569 10 H 0.226569 11 H 0.233902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025334 2 C -0.066168 3 C -0.066168 4 C 0.046729 5 H 0.000000 6 C 0.046729 7 H 0.000000 8 C 0.064211 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6792 Z= 0.0000 Tot= 2.6792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4144 YY= -36.8006 ZZ= -38.2013 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0577 YY= -2.3285 ZZ= -3.7292 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1952 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9635 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3409 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4912 YYYY= -286.2446 ZZZZ= -42.0149 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6985 XXZZ= -59.4267 YYZZ= -57.7681 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038616925892D+02 E-N=-9.835910576073D+02 KE= 2.466895296079D+02 Exact polarizability: 67.199 0.000 62.099 0.000 0.000 23.020 Approx polarizability: 110.537 0.000 106.667 0.000 0.000 29.063 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:29:28 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:29:28 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778131769 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 Fri Oct 31 02:29:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:29:29 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:29:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:29:30 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420652599 DIIS: error= 5.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420652599 IErMin= 1 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.18D-04 OVMax= 1.80D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420990750 Delta-E= -0.000000338151 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420990750 IErMin= 2 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-01 0.108D+01 Coeff: -0.825D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.87D-05 DE=-3.38D-07 OVMax= 2.52D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420994151 Delta-E= -0.000000003402 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420994151 IErMin= 3 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.162D+00 0.852D+00 Coeff: -0.145D-01 0.162D+00 0.852D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=1.80D-06 DE=-3.40D-09 OVMax= 3.00D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420994203 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420994203 IErMin= 4 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.183D-01 0.108D+00 0.909D+00 Coeff: 0.109D-02-0.183D-01 0.108D+00 0.909D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.67D-08 MaxDP=6.28D-07 DE=-5.15D-11 OVMax= 7.46D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420994204 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420994204 IErMin= 4 ErrMin= 1.48D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.170D-01 0.439D-01 0.592D+00 0.380D+00 Coeff: 0.116D-02-0.170D-01 0.439D-01 0.592D+00 0.380D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.37D-07 DE=-9.09D-13 OVMax= 5.19D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420994205 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420994205 IErMin= 6 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-03-0.338D-02 0.214D-03 0.803D-01 0.130D+00 0.792D+00 Coeff: 0.247D-03-0.338D-02 0.214D-03 0.803D-01 0.130D+00 0.792D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=4.68D-08 DE=-8.53D-13 OVMax= 1.12D-07 SCF Done: E(RB+HF-LYP) = -248.239420994 A.U. after 6 cycles Convg = 0.4567D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906615685D+02 PE=-9.836241315019D+02 EE= 2.848162357623D+02 Leave Link 502 at Fri Oct 31 02:29:31 2008, MaxMem= 1009254400 cpu: 13.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:29:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.88D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.53D-04 Max=2.06D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.52D-04 Max=4.26D-03 LinEq1: Iter= 11 NonCon= 21 RMS=9.69D-05 Max=3.34D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.34D-05 Max=6.04D-04 LinEq1: Iter= 13 NonCon= 19 RMS=5.04D-06 Max=7.97D-05 LinEq1: Iter= 14 NonCon= 15 RMS=6.39D-07 Max=1.14D-05 LinEq1: Iter= 15 NonCon= 11 RMS=3.04D-07 Max=9.89D-06 LinEq1: Iter= 16 NonCon= 9 RMS=1.16D-07 Max=2.28D-06 LinEq1: Iter= 17 NonCon= 6 RMS=3.86D-08 Max=1.27D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.38D-08 Max=2.41D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.78D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.474490D-04 0.620946D+02 3 -0.484577D-05 -0.821555D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.489979D-04 0.634980D+02 3 -0.440275D-05 -0.862767D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499494D-04 0.643209D+02 3 -0.410842D-05 -0.887100D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.514348D-04 0.655463D+02 3 -0.361305D-05 -0.923492D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.568314D-04 0.694234D+02 3 -0.135431D-05 -0.103878D-01 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.616711D-04 0.722363D+02 3 0.168124D-05 -0.112019D-01 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.681844D-04 0.752571D+02 3 0.991852D-05 -0.119697D-01 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.474490D-04-0.484577D-05 2-0.474490D-04 0.620946D+02-0.821555D-02 3-0.484577D-05-0.821555D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.489979D-04-0.440275D-05 2-0.489979D-04 0.634980D+02-0.862767D-02 3-0.440275D-05-0.862767D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499494D-04-0.410842D-05 2-0.499494D-04 0.643209D+02-0.887100D-02 3-0.410842D-05-0.887100D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.514348D-04-0.361305D-05 2-0.514348D-04 0.655463D+02-0.923492D-02 3-0.361305D-05-0.923492D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.568314D-04-0.135431D-05 2-0.568314D-04 0.694234D+02-0.103878D-01 3-0.135431D-05-0.103878D-01 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616711D-04 0.168124D-05 2-0.616711D-04 0.722363D+02-0.112019D-01 3 0.168124D-05-0.112019D-01 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.681844D-04 0.991852D-05 2-0.681844D-04 0.752571D+02-0.119697D-01 3 0.991852D-05-0.119697D-01 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:29:42 2008, MaxMem= 1009254400 cpu: 165.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63990 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168210 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029663 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488543 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168843 9 H 0.226682 10 H 0.226683 11 H 0.233374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066156 3 C -0.066156 4 C 0.046578 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0006 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0179 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0057 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0093 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2346 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0337 ZZZX= 0.0000 ZZZY= 0.0259 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0084 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778131769D+02 E-N=-9.836241304614D+02 KE= 2.466906615685D+02 Exact polarizability: 67.196 0.000 62.095 0.000 -0.008 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 -0.021 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:29:43 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:29:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778131638 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 Fri Oct 31 02:29:43 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:29:44 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:29:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:29:45 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420652010 DIIS: error= 5.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420652010 IErMin= 1 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.18D-04 OVMax= 1.80D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420990161 Delta-E= -0.000000338151 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420990161 IErMin= 2 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-01 0.108D+01 Coeff: -0.825D-01 0.108D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.87D-05 DE=-3.38D-07 OVMax= 2.52D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420993564 Delta-E= -0.000000003402 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420993564 IErMin= 3 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.162D+00 0.852D+00 Coeff: -0.145D-01 0.162D+00 0.852D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=1.80D-06 DE=-3.40D-09 OVMax= 3.00D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420993615 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420993615 IErMin= 4 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.183D-01 0.108D+00 0.909D+00 Coeff: 0.109D-02-0.183D-01 0.108D+00 0.909D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=6.27D-07 DE=-5.10D-11 OVMax= 7.45D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420993616 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420993616 IErMin= 4 ErrMin= 1.48D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.170D-01 0.439D-01 0.592D+00 0.380D+00 Coeff: 0.116D-02-0.170D-01 0.439D-01 0.592D+00 0.380D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=4.37D-07 DE=-8.53D-13 OVMax= 5.19D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420993617 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420993617 IErMin= 6 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.338D-02 0.215D-03 0.803D-01 0.130D+00 0.792D+00 Coeff: 0.248D-03-0.338D-02 0.215D-03 0.803D-01 0.130D+00 0.792D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=4.70D-08 DE=-1.14D-12 OVMax= 1.12D-07 SCF Done: E(RB+HF-LYP) = -248.239420994 A.U. after 6 cycles Convg = 0.4569D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906615671D+02 PE=-9.836241314754D+02 EE= 2.848162357509D+02 Leave Link 502 at Fri Oct 31 02:29:46 2008, MaxMem= 1009254400 cpu: 13.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:29:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.88D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.55D-04 Max=2.06D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.55D-04 Max=4.31D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.08D-04 Max=3.72D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.43D-05 Max=5.45D-04 LinEq1: Iter= 13 NonCon= 19 RMS=5.04D-06 Max=7.98D-05 LinEq1: Iter= 14 NonCon= 15 RMS=6.38D-07 Max=1.14D-05 LinEq1: Iter= 15 NonCon= 11 RMS=3.03D-07 Max=9.85D-06 LinEq1: Iter= 16 NonCon= 9 RMS=1.16D-07 Max=2.27D-06 LinEq1: Iter= 17 NonCon= 6 RMS=3.86D-08 Max=1.27D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.38D-08 Max=2.40D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.78D-09 Max=1.59D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.474605D-04 0.620946D+02 3 -0.471386D-05 0.819350D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.490089D-04 0.634980D+02 3 -0.426271D-05 0.860307D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499600D-04 0.643209D+02 3 -0.396349D-05 0.884476D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710782D+02 2 -0.514449D-04 0.655463D+02 3 -0.346065D-05 0.920600D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.568388D-04 0.694234D+02 3 -0.117686D-05 0.103474D-01 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.616756D-04 0.722363D+02 3 0.187836D-05 0.111473D-01 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.681852D-04 0.752571D+02 3 0.101389D-04 0.118786D-01 0.278959D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.474605D-04-0.471386D-05 2-0.474605D-04 0.620946D+02 0.819350D-02 3-0.471386D-05 0.819350D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.490089D-04-0.426271D-05 2-0.490089D-04 0.634980D+02 0.860307D-02 3-0.426271D-05 0.860307D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499600D-04-0.396349D-05 2-0.499600D-04 0.643209D+02 0.884476D-02 3-0.396349D-05 0.884476D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710782D+02-0.514449D-04-0.346065D-05 2-0.514449D-04 0.655463D+02 0.920600D-02 3-0.346065D-05 0.920600D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.568388D-04-0.117686D-05 2-0.568388D-04 0.694234D+02 0.103474D-01 3-0.117686D-05 0.103474D-01 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616756D-04 0.187836D-05 2-0.616756D-04 0.722363D+02 0.111473D-01 3 0.187836D-05 0.111473D-01 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.681852D-04 0.101389D-04 2-0.681852D-04 0.752571D+02 0.118786D-01 3 0.101389D-04 0.118786D-01 0.278959D+02 Leave Link 1002 at Fri Oct 31 02:29:57 2008, MaxMem= 1009254400 cpu: 163.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63990 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164365 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168210 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029663 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488543 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302005 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168843 9 H 0.226682 10 H 0.226683 11 H 0.233374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066156 3 C -0.066156 4 C 0.046578 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0006 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0178 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0057 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0093 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2346 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= -0.0337 ZZZX= 0.0000 ZZZY= -0.0259 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0083 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778131638D+02 E-N=-9.836241304333D+02 KE= 2.466906615671D+02 Exact polarizability: 67.196 0.000 62.095 0.000 0.008 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 0.021 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:29:58 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 8 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:29:58 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8736944991 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 Fri Oct 31 02:29:58 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:29:59 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:29:59 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:29:59 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420544068 DIIS: error= 2.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420544068 IErMin= 1 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.70D-04 OVMax= 1.24D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420638824 Delta-E= -0.000000094756 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420638824 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D+00 0.669D+00 Coeff: 0.331D+00 0.669D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=1.49D-04 DE=-9.48D-08 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420654172 Delta-E= -0.000000015348 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420654172 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01 0.431D+00 0.551D+00 Coeff: 0.180D-01 0.431D+00 0.551D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.86D-05 DE=-1.53D-08 OVMax= 7.75D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420675975 Delta-E= -0.000000021803 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420675975 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02 0.243D+00 0.338D+00 0.417D+00 Coeff: 0.206D-02 0.243D+00 0.338D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=8.23D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420677038 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 9.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420677038 IErMin= 5 ErrMin= 9.83D-07 ErrMax= 9.83D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.497D-01 0.776D-01 0.166D+00 0.708D+00 Coeff: -0.175D-02 0.497D-01 0.776D-01 0.166D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.18D-06 DE=-1.06D-09 OVMax= 3.62D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420677055 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420677055 IErMin= 6 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.748D-02 0.160D-01 0.594D-01 0.439D+00 0.479D+00 Coeff: -0.134D-02 0.748D-02 0.160D-01 0.594D-01 0.439D+00 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.01D-06 DE=-1.72D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420677065 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420677065 IErMin= 7 ErrMin= 9.61D-08 ErrMax= 9.61D-08 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 9.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.221D-03 0.303D-02 0.210D-01 0.205D+00 0.284D+00 Coeff-Com: 0.487D+00 Coeff: -0.657D-03 0.221D-03 0.303D-02 0.210D-01 0.205D+00 0.284D+00 Coeff: 0.487D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.78D-07 DE=-9.78D-12 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420677066 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420677066 IErMin= 8 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 7.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-04-0.407D-03-0.234D-03 0.152D-02 0.270D-01 0.462D-01 Coeff-Com: 0.155D+00 0.771D+00 Coeff: -0.668D-04-0.407D-03-0.234D-03 0.152D-02 0.270D-01 0.462D-01 Coeff: 0.155D+00 0.771D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=5.51D-08 DE=-9.09D-13 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420677 A.U. after 8 cycles Convg = 0.3370D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466895259390D+02 PE=-9.836150204620D+02 EE= 2.848123793468D+02 Leave Link 502 at Fri Oct 31 02:30:01 2008, MaxMem= 1009254400 cpu: 15.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:30:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.81D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.04D-03 Max=1.33D-02 LinEq1: Iter= 9 NonCon= 21 RMS=8.20D-04 Max=2.43D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.28D-04 Max=3.59D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.72D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.57D-05 Max=3.21D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.29D-05 Max=3.63D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.29D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.70D-07 Max=1.35D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.20D-07 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.38D-08 Max=7.39D-07 LinEq1: Iter= 18 NonCon= 1 RMS=8.23D-09 Max=2.11D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.14D-09 Max=6.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672122D+02 2 -0.606328D-02 0.620984D+02 3 -0.477843D-05 -0.110252D-04 0.230245D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687815D+02 2 -0.623547D-02 0.635018D+02 3 -0.433127D-05 -0.123007D-04 0.232778D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697073D+02 2 -0.633459D-02 0.643248D+02 3 -0.403449D-05 -0.131205D-04 0.234300D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710947D+02 2 -0.647956D-02 0.655502D+02 3 -0.353535D-05 -0.144623D-04 0.236648D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755748D+02 2 -0.691599D-02 0.694273D+02 3 -0.126411D-05 -0.201873D-04 0.245428D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789467D+02 2 -0.720860D-02 0.722402D+02 3 0.178111D-05 -0.273310D-04 0.255181D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827443D+02 2 -0.749462D-02 0.752609D+02 3 0.100318D-04 -0.455488D-04 0.278987D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672122D+02-0.606328D-02-0.477843D-05 2-0.606328D-02 0.620984D+02-0.110252D-04 3-0.477843D-05-0.110252D-04 0.230245D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687815D+02-0.623547D-02-0.433127D-05 2-0.623547D-02 0.635018D+02-0.123007D-04 3-0.433127D-05-0.123007D-04 0.232778D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697073D+02-0.633459D-02-0.403449D-05 2-0.633459D-02 0.643248D+02-0.131205D-04 3-0.403449D-05-0.131205D-04 0.234300D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710947D+02-0.647956D-02-0.353535D-05 2-0.647956D-02 0.655502D+02-0.144623D-04 3-0.353535D-05-0.144623D-04 0.236648D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755748D+02-0.691599D-02-0.126411D-05 2-0.691599D-02 0.694273D+02-0.201873D-04 3-0.126411D-05-0.201873D-04 0.245428D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789467D+02-0.720860D-02 0.178111D-05 2-0.720860D-02 0.722402D+02-0.273310D-04 3 0.178111D-05-0.273310D-04 0.255181D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827443D+02-0.749462D-02 0.100318D-04 2-0.749462D-02 0.752609D+02-0.455488D-04 3 0.100318D-04-0.455488D-04 0.278987D+02 Leave Link 1002 at Fri Oct 31 02:30:12 2008, MaxMem= 1009254400 cpu: 165.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22468 -10.21589 Alpha occ. eigenvalues -- -10.21581 -0.95219 -0.81305 -0.77166 -0.63801 Alpha occ. eigenvalues -- -0.63626 -0.53599 -0.48699 -0.48094 -0.44156 Alpha occ. eigenvalues -- -0.41214 -0.40107 -0.37452 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13652 0.14353 Alpha virt. eigenvalues -- 0.14799 0.17339 0.17595 0.21017 0.23337 Alpha virt. eigenvalues -- 0.26752 0.26806 0.28955 0.31166 0.34554 Alpha virt. eigenvalues -- 0.35212 0.36094 0.37811 0.40563 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43813 0.45217 0.48559 0.50336 Alpha virt. eigenvalues -- 0.56572 0.61641 0.63988 0.66330 0.66999 Alpha virt. eigenvalues -- 0.70495 0.71335 0.90012 1.05004 1.06380 Alpha virt. eigenvalues -- 1.07295 1.09281 1.14250 1.18944 1.20943 Alpha virt. eigenvalues -- 1.36761 1.44139 1.66472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164406 0.522471 0.522518 -0.044068 -0.033020 -0.044061 2 C 0.522471 5.408246 -0.228954 0.400522 0.335316 -0.040059 3 C 0.522518 -0.228954 5.408076 -0.040039 0.008794 0.400539 4 C -0.044068 0.400522 -0.040039 5.167773 -0.061140 -0.052691 5 H -0.033020 0.335316 0.008794 -0.061140 0.507997 -0.002108 6 C -0.044061 -0.040059 0.400539 -0.052691 -0.002108 5.168236 7 H -0.033016 0.008795 0.335312 -0.002110 0.000041 -0.061143 8 C -0.036464 -0.097929 -0.097964 0.533145 0.004764 0.533142 9 H 0.003453 -0.011797 0.001720 0.298345 0.003563 0.004893 10 H 0.003455 0.001727 -0.011748 0.004888 0.000006 0.298337 11 H -0.000298 0.003748 0.003748 -0.024940 -0.000082 -0.024975 7 8 9 10 11 1 N -0.033016 -0.036464 0.003453 0.003455 -0.000298 2 C 0.008795 -0.097929 -0.011797 0.001727 0.003748 3 C 0.335312 -0.097964 0.001720 -0.011748 0.003748 4 C -0.002110 0.533145 0.298345 0.004888 -0.024940 5 H 0.000041 0.004764 0.003563 0.000006 -0.000082 6 C -0.061143 0.533142 0.004893 0.298337 -0.024975 7 H 0.508002 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029714 -0.014379 -0.014358 0.324412 9 H 0.000006 -0.014379 0.489708 -0.000076 -0.001728 10 H 0.003575 -0.014358 -0.000076 0.489228 -0.001721 11 H -0.000082 0.324412 -0.001728 -0.001721 0.488518 Mulliken atomic charges: 1 1 N -0.025377 2 C -0.302086 3 C -0.302001 4 C -0.179686 5 H 0.235870 6 C -0.180109 7 H 0.235855 8 C -0.168848 9 H 0.226292 10 H 0.226687 11 H 0.233403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025377 2 C -0.066217 3 C -0.066146 4 C 0.046606 5 H 0.000000 6 C 0.046578 7 H 0.000000 8 C 0.064555 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -2.6778 Z= 0.0000 Tot= 2.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4116 YY= -36.8087 ZZ= -38.2004 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0620 YY= -2.3351 ZZ= -3.7269 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= -19.1875 ZZZ= 0.0000 XYY= -0.0040 XXY= 1.9543 XXZ= 0.0000 XZZ= -0.0027 YZZ= 1.3361 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4805 YYYY= -286.2412 ZZZZ= -42.0099 XXXY= 0.0026 XXXZ= -0.0001 YYYX= 0.0107 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6928 XXZZ= -59.4311 YYZZ= -57.7575 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0032 N-N= 2.038736944991D+02 E-N=-9.836150195810D+02 KE= 2.466895259390D+02 Exact polarizability: 67.212 -0.006 62.098 0.000 0.000 23.024 Approx polarizability: 110.549 -0.006 106.625 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:30:13 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:30:13 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8819564595 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 Fri Oct 31 02:30:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:30:14 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:30:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:30:14 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420650860 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420650860 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 8.76D-08 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.71D-04 OVMax= 1.24D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420745740 Delta-E= -0.000000094880 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420745740 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D+00 0.669D+00 Coeff: 0.331D+00 0.669D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=1.49D-04 DE=-9.49D-08 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420761134 Delta-E= -0.000000015394 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420761134 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01 0.430D+00 0.551D+00 Coeff: 0.181D-01 0.430D+00 0.551D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=5.86D-05 DE=-1.54D-08 OVMax= 7.76D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420782966 Delta-E= -0.000000021831 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420782966 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 9.37D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02 0.243D+00 0.338D+00 0.418D+00 Coeff: 0.213D-02 0.243D+00 0.338D+00 0.418D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=8.22D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420784028 Delta-E= -0.000000001062 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420784028 IErMin= 5 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 9.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.495D-01 0.773D-01 0.166D+00 0.709D+00 Coeff: -0.174D-02 0.495D-01 0.773D-01 0.166D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.19D-06 DE=-1.06D-09 OVMax= 3.62D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420784046 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420784046 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.745D-02 0.159D-01 0.596D-01 0.439D+00 0.479D+00 Coeff: -0.134D-02 0.745D-02 0.159D-01 0.596D-01 0.439D+00 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.01D-06 DE=-1.77D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420784055 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420784055 IErMin= 7 ErrMin= 9.59D-08 ErrMax= 9.59D-08 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.222D-03 0.303D-02 0.211D-01 0.205D+00 0.284D+00 Coeff-Com: 0.488D+00 Coeff: -0.657D-03 0.222D-03 0.303D-02 0.211D-01 0.205D+00 0.284D+00 Coeff: 0.488D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.77D-07 DE=-9.38D-12 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420784056 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420784056 IErMin= 8 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 7.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-04-0.405D-03-0.231D-03 0.155D-02 0.272D-01 0.463D-01 Coeff-Com: 0.156D+00 0.770D+00 Coeff: -0.674D-04-0.405D-03-0.231D-03 0.155D-02 0.272D-01 0.463D-01 Coeff: 0.156D+00 0.770D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.54D-08 DE=-9.66D-13 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420784 A.U. after 8 cycles Convg = 0.3382D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918032926D+02 PE=-9.836332928810D+02 EE= 2.848201123449D+02 Leave Link 502 at Fri Oct 31 02:30:16 2008, MaxMem= 1009254400 cpu: 15.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:30:16 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.06D-03 Max=1.34D-02 LinEq1: Iter= 9 NonCon= 21 RMS=9.23D-04 Max=2.70D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.28D-04 Max=3.61D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.71D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.57D-05 Max=3.20D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.29D-05 Max=3.65D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.28D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.73D-07 Max=1.35D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.26D-07 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.41D-08 Max=7.38D-07 LinEq1: Iter= 18 NonCon= 1 RMS=8.26D-09 Max=2.21D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.18D-09 Max=6.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671807D+02 2 0.596090D-02 0.620907D+02 3 -0.478127D-05 -0.110233D-04 0.230223D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687493D+02 2 0.612950D-02 0.634940D+02 3 -0.433422D-05 -0.122987D-04 0.232755D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696747D+02 2 0.622643D-02 0.643170D+02 3 -0.403750D-05 -0.131184D-04 0.234277D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710616D+02 2 0.636800D-02 0.655424D+02 3 -0.353842D-05 -0.144602D-04 0.236624D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755401D+02 2 0.679233D-02 0.694194D+02 3 -0.126723D-05 -0.201844D-04 0.245401D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789109D+02 2 0.707433D-02 0.722323D+02 3 0.177792D-05 -0.273259D-04 0.255148D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827074D+02 2 0.734636D-02 0.752531D+02 3 0.100253D-04 -0.455313D-04 0.278929D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671807D+02 0.596090D-02-0.478127D-05 2 0.596090D-02 0.620907D+02-0.110233D-04 3-0.478127D-05-0.110233D-04 0.230223D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687493D+02 0.612950D-02-0.433422D-05 2 0.612950D-02 0.634940D+02-0.122987D-04 3-0.433422D-05-0.122987D-04 0.232755D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696747D+02 0.622643D-02-0.403750D-05 2 0.622643D-02 0.643170D+02-0.131184D-04 3-0.403750D-05-0.131184D-04 0.234277D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710616D+02 0.636800D-02-0.353842D-05 2 0.636800D-02 0.655424D+02-0.144602D-04 3-0.353842D-05-0.144602D-04 0.236624D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755401D+02 0.679233D-02-0.126723D-05 2 0.679233D-02 0.694194D+02-0.201844D-04 3-0.126723D-05-0.201844D-04 0.245401D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789109D+02 0.707433D-02 0.177792D-05 2 0.707433D-02 0.722323D+02-0.273259D-04 3 0.177792D-05-0.273259D-04 0.255148D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827074D+02 0.734636D-02 0.100253D-04 2 0.734636D-02 0.752531D+02-0.455313D-04 3 0.100253D-04-0.455313D-04 0.278929D+02 Leave Link 1002 at Fri Oct 31 02:30:27 2008, MaxMem= 1009254400 cpu: 163.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23615 -10.22466 -10.21580 Alpha occ. eigenvalues -- -10.21573 -0.95218 -0.81305 -0.77168 -0.63808 Alpha occ. eigenvalues -- -0.63626 -0.53603 -0.48698 -0.48109 -0.44162 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37454 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03702 -0.02602 0.11968 0.13658 0.14373 Alpha virt. eigenvalues -- 0.14801 0.17342 0.17606 0.21020 0.23341 Alpha virt. eigenvalues -- 0.26765 0.26806 0.28956 0.31176 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36080 0.37821 0.40559 0.41502 Alpha virt. eigenvalues -- 0.43795 0.43817 0.45221 0.48555 0.50332 Alpha virt. eigenvalues -- 0.56567 0.61633 0.63994 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70494 0.71336 0.90013 1.05029 1.06397 Alpha virt. eigenvalues -- 1.07296 1.09290 1.14297 1.18995 1.20944 Alpha virt. eigenvalues -- 1.36783 1.44138 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164325 0.522545 0.522499 -0.044060 -0.033007 -0.044067 2 C 0.522545 5.407919 -0.228906 0.400536 0.335288 -0.040016 3 C 0.522499 -0.228906 5.408089 -0.040036 0.008798 0.400520 4 C -0.044060 0.400536 -0.040036 5.168648 -0.061134 -0.052820 5 H -0.033007 0.335288 0.008798 -0.061134 0.508018 -0.002110 6 C -0.044067 -0.040016 0.400520 -0.052820 -0.002110 5.168183 7 H -0.033012 0.008797 0.335292 -0.002109 0.000041 -0.061130 8 C -0.036458 -0.097975 -0.097940 0.533180 0.004766 0.533184 9 H 0.003455 -0.011732 0.001727 0.298384 0.003588 0.004904 10 H 0.003454 0.001720 -0.011781 0.004909 0.000006 0.298392 11 H -0.000298 0.003748 0.003748 -0.024976 -0.000082 -0.024940 7 8 9 10 11 1 N -0.033012 -0.036458 0.003455 0.003454 -0.000298 2 C 0.008797 -0.097975 -0.011732 0.001720 0.003748 3 C 0.335292 -0.097940 0.001727 -0.011781 0.003748 4 C -0.002109 0.533180 0.298384 0.004909 -0.024976 5 H 0.000041 0.004766 0.003588 0.000006 -0.000082 6 C -0.061130 0.533184 0.004904 0.298392 -0.024940 7 H 0.508014 0.004766 0.000006 0.003576 -0.000082 8 C 0.004766 5.029615 -0.014342 -0.014363 0.324409 9 H 0.000006 -0.014342 0.488729 -0.000077 -0.001717 10 H 0.003576 -0.014363 -0.000077 0.489209 -0.001724 11 H -0.000082 0.324409 -0.001717 -0.001724 0.488565 Mulliken atomic charges: 1 1 N -0.025375 2 C -0.301925 3 C -0.302010 4 C -0.180523 5 H 0.235828 6 C -0.180099 7 H 0.235842 8 C -0.168840 9 H 0.227075 10 H 0.226679 11 H 0.233349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025375 2 C -0.066097 3 C -0.066167 4 C 0.046551 5 H 0.000000 6 C 0.046580 7 H 0.000000 8 C 0.064509 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.6786 Z= 0.0000 Tot= 2.6786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4119 YY= -36.8061 ZZ= -38.1987 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0604 YY= -2.3339 ZZ= -3.7265 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -19.1951 ZZZ= 0.0000 XYY= 0.0037 XXY= 1.9536 XXZ= 0.0000 XZZ= 0.0027 YZZ= 1.3341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4488 YYYY= -286.2278 ZZZZ= -42.0081 XXXY= -0.0025 XXXZ= -0.0001 YYYX= -0.0116 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6783 XXZZ= -59.4160 YYZZ= -57.7545 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0032 N-N= 2.038819564595D+02 E-N=-9.836332937600D+02 KE= 2.466918032926D+02 Exact polarizability: 67.181 0.006 62.091 0.000 0.000 23.022 Approx polarizability: 110.510 0.006 106.614 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:30:28 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:30:28 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8800736457 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 Fri Oct 31 02:30:28 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:30:29 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:30:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:30:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421032498 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421032498 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.16D-04 OVMax= 7.51D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421084719 Delta-E= -0.000000052221 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421084719 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D+00 0.746D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.72D-05 DE=-5.22D-08 OVMax= 8.89D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421085357 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421085357 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 9.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.490D+00 0.511D+00 Coeff: -0.132D-02 0.490D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.99D-05 DE=-6.37D-10 OVMax= 5.14D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239421095205 Delta-E= -0.000000009849 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421095205 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.757D-02 0.272D+00 0.310D+00 0.426D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=5.38D-06 DE=-9.85D-09 OVMax= 9.63D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421095588 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421095588 IErMin= 5 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.607D-01 0.786D-01 0.182D+00 0.682D+00 Coeff: -0.371D-02 0.607D-01 0.786D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=1.44D-06 DE=-3.83D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239421095597 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421095597 IErMin= 6 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.799D-02 0.152D-01 0.616D-01 0.414D+00 0.503D+00 Coeff: -0.153D-02 0.799D-02 0.152D-01 0.616D-01 0.414D+00 0.503D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=5.86D-07 DE=-9.04D-12 OVMax= 9.16D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239421095601 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421095601 IErMin= 7 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.866D-03 0.396D-02 0.238D-01 0.200D+00 0.300D+00 Coeff-Com: 0.472D+00 Coeff: -0.653D-03 0.866D-03 0.396D-02 0.238D-01 0.200D+00 0.300D+00 Coeff: 0.472D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-3.87D-12 OVMax= 2.81D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239421095601 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239421095601 IErMin= 8 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 6.26D-15 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04-0.630D-03-0.515D-03 0.549D-03 0.173D-01 0.344D-01 Coeff-Com: 0.149D+00 0.800D+00 Coeff: -0.232D-04-0.630D-03-0.515D-03 0.549D-03 0.173D-01 0.344D-01 Coeff: 0.149D+00 0.800D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-09 MaxDP=3.33D-08 DE=-6.25D-13 OVMax= 5.31D-08 SCF Done: E(RB+HF-LYP) = -248.239421096 A.U. after 8 cycles Convg = 0.2037D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912672283D+02 PE=-9.836291278188D+02 EE= 2.848183658492D+02 Leave Link 502 at Fri Oct 31 02:30:31 2008, MaxMem= 1009254400 cpu: 16.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:30:31 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.07D-03 Max=1.34D-02 LinEq1: Iter= 9 NonCon= 21 RMS=9.73D-04 Max=2.82D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.29D-04 Max=3.62D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.67D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.10D-05 Max=2.64D-04 LinEq1: Iter= 13 NonCon= 20 RMS=7.84D-06 Max=1.75D-04 LinEq1: Iter= 14 NonCon= 19 RMS=5.69D-06 Max=1.12D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.51D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 8 RMS=9.34D-08 Max=2.74D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.21D-08 Max=9.73D-07 LinEq1: Iter= 18 NonCon= 1 RMS=8.19D-09 Max=1.21D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.19D-09 Max=4.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671905D+02 2 0.510550D-02 0.620898D+02 3 -0.478094D-05 -0.110245D-04 0.230232D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687593D+02 2 0.519561D-02 0.634932D+02 3 -0.433396D-05 -0.123000D-04 0.232765D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696848D+02 2 0.524617D-02 0.643161D+02 3 -0.403728D-05 -0.131198D-04 0.234287D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710718D+02 2 0.531833D-02 0.655415D+02 3 -0.353832D-05 -0.144617D-04 0.236635D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755507D+02 2 0.552196D-02 0.694185D+02 3 -0.126756D-05 -0.201879D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789217D+02 2 0.564551D-02 0.722313D+02 3 0.177780D-05 -0.273344D-04 0.255170D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827185D+02 2 0.575332D-02 0.752521D+02 3 0.100309D-04 -0.455689D-04 0.278991D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671905D+02 0.510550D-02-0.478094D-05 2 0.510550D-02 0.620898D+02-0.110245D-04 3-0.478094D-05-0.110245D-04 0.230232D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687593D+02 0.519561D-02-0.433396D-05 2 0.519561D-02 0.634932D+02-0.123000D-04 3-0.433396D-05-0.123000D-04 0.232765D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696848D+02 0.524617D-02-0.403728D-05 2 0.524617D-02 0.643161D+02-0.131198D-04 3-0.403728D-05-0.131198D-04 0.234287D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710718D+02 0.531833D-02-0.353832D-05 2 0.531833D-02 0.655415D+02-0.144617D-04 3-0.353832D-05-0.144617D-04 0.236635D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755507D+02 0.552196D-02-0.126756D-05 2 0.552196D-02 0.694185D+02-0.201879D-04 3-0.126756D-05-0.201879D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789217D+02 0.564551D-02 0.177780D-05 2 0.564551D-02 0.722313D+02-0.273344D-04 3 0.177780D-05-0.273344D-04 0.255170D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827185D+02 0.575332D-02 0.100309D-04 2 0.575332D-02 0.752521D+02-0.455689D-04 3 0.100309D-04-0.455689D-04 0.278991D+02 Leave Link 1002 at Fri Oct 31 02:30:42 2008, MaxMem= 1009254400 cpu: 164.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23615 -10.23614 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21576 -0.95218 -0.81305 -0.77168 -0.63805 Alpha occ. eigenvalues -- -0.63628 -0.53602 -0.48698 -0.48105 -0.44161 Alpha occ. eigenvalues -- -0.41213 -0.40106 -0.37456 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13660 0.14363 Alpha virt. eigenvalues -- 0.14802 0.17342 0.17601 0.21020 0.23345 Alpha virt. eigenvalues -- 0.26757 0.26805 0.28956 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36086 0.37815 0.40555 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45218 0.48559 0.50338 Alpha virt. eigenvalues -- 0.56577 0.61624 0.63990 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70496 0.71334 0.90013 1.05019 1.06395 Alpha virt. eigenvalues -- 1.07302 1.09279 1.14290 1.18982 1.20945 Alpha virt. eigenvalues -- 1.36769 1.44141 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164342 0.522568 0.522496 -0.044098 -0.033015 -0.044073 2 C 0.522568 5.408079 -0.228914 0.400453 0.335318 -0.040037 3 C 0.522496 -0.228914 5.408121 -0.040072 0.008795 0.400483 4 C -0.044098 0.400453 -0.040072 5.168454 -0.061176 -0.052706 5 H -0.033015 0.335318 0.008795 -0.061176 0.508039 -0.002109 6 C -0.044073 -0.040037 0.400483 -0.052706 -0.002109 5.168174 7 H -0.033015 0.008794 0.335307 -0.002109 0.000041 -0.061139 8 C -0.036446 -0.097989 -0.097926 0.533225 0.004768 0.533189 9 H 0.003458 -0.011746 0.001727 0.298397 0.003581 0.004887 10 H 0.003454 0.001724 -0.011756 0.004894 0.000006 0.298369 11 H -0.000298 0.003746 0.003749 -0.024959 -0.000082 -0.024949 7 8 9 10 11 1 N -0.033015 -0.036446 0.003458 0.003454 -0.000298 2 C 0.008794 -0.097989 -0.011746 0.001724 0.003746 3 C 0.335307 -0.097926 0.001727 -0.011756 0.003749 4 C -0.002109 0.533225 0.298397 0.004894 -0.024959 5 H 0.000041 0.004768 0.003581 0.000006 -0.000082 6 C -0.061139 0.533189 0.004887 0.298369 -0.024949 7 H 0.508009 0.004766 0.000006 0.003575 -0.000082 8 C 0.004766 5.029571 -0.014351 -0.014371 0.324418 9 H 0.000006 -0.014351 0.488942 -0.000077 -0.001714 10 H 0.003575 -0.014371 -0.000077 0.489217 -0.001722 11 H -0.000082 0.324418 -0.001714 -0.001722 0.488528 Mulliken atomic charges: 1 1 N -0.025374 2 C -0.301998 3 C -0.302009 4 C -0.180303 5 H 0.235835 6 C -0.180088 7 H 0.235848 8 C -0.168853 9 H 0.226889 10 H 0.226686 11 H 0.233366 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025374 2 C -0.066163 3 C -0.066161 4 C 0.046586 5 H 0.000000 6 C 0.046598 7 H 0.000000 8 C 0.064513 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6779 Z= 0.0000 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4096 YY= -36.8089 ZZ= -38.1992 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0630 YY= -2.3364 ZZ= -3.7266 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0074 YYY= -19.1922 ZZZ= 0.0000 XYY= -0.0032 XXY= 1.9547 XXZ= 0.0000 XZZ= 0.0010 YZZ= 1.3337 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4396 YYYY= -286.2296 ZZZZ= -42.0086 XXXY= -0.0023 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6908 XXZZ= -59.4212 YYZZ= -57.7537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0028 N-N= 2.038800736457D+02 E-N=-9.836291284215D+02 KE= 2.466912672283D+02 Exact polarizability: 67.191 0.005 62.090 0.000 0.000 23.023 Approx polarizability: 110.523 0.007 106.612 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:30:42 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:30:43 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8755725839 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 Fri Oct 31 02:30:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:30:43 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:30:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:30:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420911012 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420911012 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.16D-04 OVMax= 7.50D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420963221 Delta-E= -0.000000052209 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420963221 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D+00 0.746D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.72D-05 DE=-5.22D-08 OVMax= 8.87D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420963883 Delta-E= -0.000000000663 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420963883 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.490D+00 0.511D+00 Coeff: -0.128D-02 0.490D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.99D-05 DE=-6.63D-10 OVMax= 5.13D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420973736 Delta-E= -0.000000009852 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420973736 IErMin= 4 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.759D-02 0.272D+00 0.310D+00 0.426D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=5.40D-06 DE=-9.85D-09 OVMax= 9.66D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420974121 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420974121 IErMin= 5 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.610D-01 0.790D-01 0.182D+00 0.682D+00 Coeff: -0.372D-02 0.610D-01 0.790D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.45D-06 DE=-3.86D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420974130 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420974130 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.801D-02 0.152D-01 0.611D-01 0.413D+00 0.504D+00 Coeff: -0.152D-02 0.801D-02 0.152D-01 0.611D-01 0.413D+00 0.504D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=5.86D-07 DE=-8.87D-12 OVMax= 9.20D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420974134 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420974134 IErMin= 7 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-03 0.855D-03 0.395D-02 0.236D-01 0.200D+00 0.301D+00 Coeff-Com: 0.471D+00 Coeff: -0.652D-03 0.855D-03 0.395D-02 0.236D-01 0.200D+00 0.301D+00 Coeff: 0.471D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-3.47D-12 OVMax= 2.82D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420974134 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420974134 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.19D-15 BMatP= 3.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04-0.630D-03-0.519D-03 0.514D-03 0.171D-01 0.341D-01 Coeff-Com: 0.148D+00 0.802D+00 Coeff: -0.225D-04-0.630D-03-0.519D-03 0.514D-03 0.171D-01 0.341D-01 Coeff: 0.148D+00 0.802D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.30D-08 DE=-3.41D-13 OVMax= 5.26D-08 SCF Done: E(RB+HF-LYP) = -248.239420974 A.U. after 8 cycles Convg = 0.2026D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900595620D+02 PE=-9.836191757628D+02 EE= 2.848141226427D+02 Leave Link 502 at Fri Oct 31 02:30:45 2008, MaxMem= 1009254400 cpu: 15.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:30:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.05D-03 Max=1.34D-02 LinEq1: Iter= 9 NonCon= 21 RMS=8.71D-04 Max=2.56D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.28D-04 Max=3.60D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.67D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.24D-05 Max=2.63D-04 LinEq1: Iter= 13 NonCon= 20 RMS=7.98D-06 Max=1.72D-04 LinEq1: Iter= 14 NonCon= 19 RMS=5.66D-06 Max=1.11D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.51D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.12D-08 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.25D-08 Max=1.00D-06 LinEq1: Iter= 18 NonCon= 1 RMS=8.12D-09 Max=1.06D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.80D-09 Max=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672024D+02 2 -0.521159D-02 0.620993D+02 3 -0.477877D-05 -0.110240D-04 0.230235D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687714D+02 2 -0.530520D-02 0.635027D+02 3 -0.433155D-05 -0.122994D-04 0.232768D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696972D+02 2 -0.535789D-02 0.643257D+02 3 -0.403471D-05 -0.131190D-04 0.234290D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710844D+02 2 -0.543335D-02 0.655511D+02 3 -0.353550D-05 -0.144606D-04 0.236637D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755642D+02 2 -0.564872D-02 0.694283D+02 3 -0.126380D-05 -0.201838D-04 0.245414D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789358D+02 2 -0.578255D-02 0.722411D+02 3 0.178167D-05 -0.273225D-04 0.255160D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827332D+02 2 -0.590395D-02 0.752619D+02 3 0.100259D-04 -0.455115D-04 0.278925D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672024D+02-0.521159D-02-0.477877D-05 2-0.521159D-02 0.620993D+02-0.110240D-04 3-0.477877D-05-0.110240D-04 0.230235D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687714D+02-0.530520D-02-0.433155D-05 2-0.530520D-02 0.635027D+02-0.122994D-04 3-0.433155D-05-0.122994D-04 0.232768D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696972D+02-0.535789D-02-0.403471D-05 2-0.535789D-02 0.643257D+02-0.131190D-04 3-0.403471D-05-0.131190D-04 0.234290D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710844D+02-0.543335D-02-0.353550D-05 2-0.543335D-02 0.655511D+02-0.144606D-04 3-0.353550D-05-0.144606D-04 0.236637D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755642D+02-0.564872D-02-0.126380D-05 2-0.564872D-02 0.694283D+02-0.201838D-04 3-0.126380D-05-0.201838D-04 0.245414D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789358D+02-0.578255D-02 0.178167D-05 2-0.578255D-02 0.722411D+02-0.273225D-04 3 0.178167D-05-0.273225D-04 0.255160D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827332D+02-0.590395D-02 0.100259D-04 2-0.590395D-02 0.752619D+02-0.455115D-04 3 0.100259D-04-0.455115D-04 0.278925D+02 Leave Link 1002 at Fri Oct 31 02:30:56 2008, MaxMem= 1009254400 cpu: 164.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23617 -10.23615 -10.22466 -10.21585 Alpha occ. eigenvalues -- -10.21580 -0.95220 -0.81305 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63624 -0.53600 -0.48699 -0.48097 -0.44158 Alpha occ. eigenvalues -- -0.41215 -0.40107 -0.37449 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25064 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13650 0.14362 Alpha virt. eigenvalues -- 0.14798 0.17339 0.17599 0.21018 0.23333 Alpha virt. eigenvalues -- 0.26759 0.26806 0.28955 0.31170 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36088 0.37817 0.40567 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45220 0.48555 0.50329 Alpha virt. eigenvalues -- 0.56562 0.61649 0.63992 0.66330 0.66999 Alpha virt. eigenvalues -- 0.70493 0.71336 0.90012 1.05015 1.06382 Alpha virt. eigenvalues -- 1.07288 1.09292 1.14257 1.18957 1.20943 Alpha virt. eigenvalues -- 1.36775 1.44135 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164390 0.522448 0.522520 -0.044029 -0.033013 -0.044054 2 C 0.522448 5.408086 -0.228946 0.400606 0.335285 -0.040038 3 C 0.522520 -0.228946 5.408044 -0.040004 0.008797 0.400576 4 C -0.044029 0.400606 -0.040004 5.167964 -0.061097 -0.052805 5 H -0.033013 0.335285 0.008797 -0.061097 0.507977 -0.002109 6 C -0.044054 -0.040038 0.400576 -0.052805 -0.002109 5.168245 7 H -0.033013 0.008797 0.335297 -0.002109 0.000041 -0.061134 8 C -0.036476 -0.097915 -0.097978 0.533101 0.004763 0.533137 9 H 0.003450 -0.011782 0.001721 0.298331 0.003570 0.004910 10 H 0.003454 0.001723 -0.011773 0.004903 0.000006 0.298359 11 H -0.000299 0.003749 0.003747 -0.024957 -0.000082 -0.024966 7 8 9 10 11 1 N -0.033013 -0.036476 0.003450 0.003454 -0.000299 2 C 0.008797 -0.097915 -0.011782 0.001723 0.003749 3 C 0.335297 -0.097978 0.001721 -0.011773 0.003747 4 C -0.002109 0.533101 0.298331 0.004903 -0.024957 5 H 0.000041 0.004763 0.003570 0.000006 -0.000082 6 C -0.061134 0.533137 0.004910 0.298359 -0.024966 7 H 0.508008 0.004765 0.000006 0.003576 -0.000082 8 C 0.004765 5.029758 -0.014370 -0.014350 0.324403 9 H 0.000006 -0.014370 0.489496 -0.000077 -0.001731 10 H 0.003576 -0.014350 -0.000077 0.489220 -0.001722 11 H -0.000082 0.324403 -0.001731 -0.001722 0.488555 Mulliken atomic charges: 1 1 N -0.025378 2 C -0.302013 3 C -0.302001 4 C -0.179905 5 H 0.235862 6 C -0.180120 7 H 0.235849 8 C -0.168835 9 H 0.226476 10 H 0.226680 11 H 0.233386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025378 2 C -0.066151 3 C -0.066152 4 C 0.046572 5 H 0.000000 6 C 0.046560 7 H 0.000000 8 C 0.064550 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -2.6784 Z= 0.0000 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4139 YY= -36.8059 ZZ= -38.2000 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0594 YY= -2.3326 ZZ= -3.7268 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0073 YYY= -19.1904 ZZZ= 0.0000 XYY= 0.0029 XXY= 1.9532 XXZ= 0.0000 XZZ= -0.0010 YZZ= 1.3365 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4897 YYYY= -286.2395 ZZZZ= -42.0094 XXXY= 0.0025 XXXZ= -0.0001 YYYX= -0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6804 XXZZ= -59.4260 YYZZ= -57.7583 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 2.038755725839D+02 E-N=-9.836191751623D+02 KE= 2.466900595620D+02 Exact polarizability: 67.202 -0.005 62.099 0.000 0.000 23.024 Approx polarizability: 110.536 -0.007 106.628 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:30:57 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:30:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217466 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 Fri Oct 31 02:30:57 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:30:58 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:30:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:30:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421153109 DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421153109 IErMin= 1 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.09D-04 OVMax= 9.27D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421210858 Delta-E= -0.000000057749 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421210858 IErMin= 2 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.107D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.85D-05 DE=-5.77D-08 OVMax= 1.42D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421211664 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421211664 IErMin= 3 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.152D+00 0.864D+00 Coeff: -0.152D-01 0.152D+00 0.864D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.21D-06 DE=-8.06D-10 OVMax= 1.68D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421211682 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421211682 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03-0.787D-02 0.152D+00 0.856D+00 Coeff: -0.409D-03-0.787D-02 0.152D+00 0.856D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=4.91D-07 DE=-1.75D-11 OVMax= 5.20D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421211682 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421211682 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 8.48D-13 BMatP= 6.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Coeff: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.28D-07 DE=-7.96D-13 OVMax= 3.40D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421211683 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421211683 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 6.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.717D-02 0.577D-03 0.183D+00 0.184D+00 0.639D+00 Coeff: 0.454D-03-0.717D-02 0.577D-03 0.183D+00 0.184D+00 0.639D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=5.71D-08 DE=-8.53D-13 OVMax= 1.02D-07 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.3978D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906627566D+02 PE=-9.836241496032D+02 EE= 2.848162438883D+02 Leave Link 502 at Fri Oct 31 02:31:00 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:31:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.03D-03 Max=1.30D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.32D-04 Max=6.91D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.98D-04 Max=5.44D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.07D-04 Max=3.71D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.82D-05 Max=4.53D-04 LinEq1: Iter= 13 NonCon= 20 RMS=8.80D-06 Max=2.87D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.06D-06 Max=6.82D-05 LinEq1: Iter= 15 NonCon= 14 RMS=4.76D-07 Max=6.96D-06 LinEq1: Iter= 16 NonCon= 9 RMS=3.70D-07 Max=6.56D-06 LinEq1: Iter= 17 NonCon= 6 RMS=5.21D-08 Max=5.87D-07 LinEq1: Iter= 18 NonCon= 0 RMS=9.04D-09 Max=9.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.521983D-04 0.620945D+02 3 0.799846D-03 -0.497582D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.539418D-04 0.634979D+02 3 0.705916D-03 -0.479430D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.550050D-04 0.643209D+02 3 0.644767D-03 -0.470643D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.566531D-04 0.655463D+02 3 0.543615D-03 -0.461323D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.625139D-04 0.694234D+02 3 0.982941D-04 -0.491132D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.675798D-04 0.722362D+02 3 -0.487712D-03 -0.658885D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.739122D-04 0.752570D+02 3 -0.209349D-02 -0.141848D-02 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.521983D-04 0.799846D-03 2-0.521983D-04 0.620945D+02-0.497582D-03 3 0.799846D-03-0.497582D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.539418D-04 0.705916D-03 2-0.539418D-04 0.634979D+02-0.479430D-03 3 0.705916D-03-0.479430D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.550050D-04 0.644767D-03 2-0.550050D-04 0.643209D+02-0.470643D-03 3 0.644767D-03-0.470643D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.566531D-04 0.543615D-03 2-0.566531D-04 0.655463D+02-0.461323D-03 3 0.543615D-03-0.461323D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.625139D-04 0.982941D-04 2-0.625139D-04 0.694234D+02-0.491132D-03 3 0.982941D-04-0.491132D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.675798D-04-0.487712D-03 2-0.675798D-04 0.722362D+02-0.658885D-03 3-0.487712D-03-0.658885D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.739122D-04-0.209349D-02 2-0.739122D-04 0.752570D+02-0.141848D-02 3-0.209349D-02-0.141848D-02 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:31:11 2008, MaxMem= 1009254400 cpu: 160.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040038 0.008796 0.400529 4 C -0.044064 0.400530 -0.040038 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180103 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226682 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0008 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0022 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0022 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0017 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0047 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0007 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0084 YYYX= -0.0005 YYYZ= 0.0003 ZZZX= -0.0035 ZZZY= 0.0018 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0065 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 2.038778217466D+02 E-N=-9.836241488738D+02 KE= 2.466906627566D+02 Exact polarizability: 67.196 0.000 62.095 0.001 0.000 23.023 Approx polarizability: 110.529 0.000 106.620 -0.001 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:31:11 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:31:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217464 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 Fri Oct 31 02:31:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:31:12 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:31:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:31:13 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421153216 DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421153216 IErMin= 1 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.09D-04 OVMax= 9.27D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421210965 Delta-E= -0.000000057749 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421210965 IErMin= 2 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.107D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.85D-05 DE=-5.77D-08 OVMax= 1.42D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421211771 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421211771 IErMin= 3 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.151D+00 0.864D+00 Coeff: -0.152D-01 0.151D+00 0.864D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.21D-06 DE=-8.06D-10 OVMax= 1.68D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421211788 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421211788 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-03-0.788D-02 0.152D+00 0.856D+00 Coeff: -0.408D-03-0.788D-02 0.152D+00 0.856D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=4.91D-07 DE=-1.78D-11 OVMax= 5.20D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421211789 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421211789 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 8.48D-13 BMatP= 6.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Coeff: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.28D-07 DE=-2.84D-13 OVMax= 3.40D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421211790 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421211790 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 6.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.716D-02 0.576D-03 0.183D+00 0.184D+00 0.639D+00 Coeff: 0.454D-03-0.716D-02 0.576D-03 0.183D+00 0.184D+00 0.639D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=5.71D-08 DE=-8.53D-13 OVMax= 1.02D-07 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.3977D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906627567D+02 PE=-9.836241496030D+02 EE= 2.848162438881D+02 Leave Link 502 at Fri Oct 31 02:31:14 2008, MaxMem= 1009254400 cpu: 12.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:31:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.03D-03 Max=1.30D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.28D-04 Max=6.70D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.97D-04 Max=5.41D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.06D-04 Max=3.77D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.82D-05 Max=4.53D-04 LinEq1: Iter= 13 NonCon= 20 RMS=8.85D-06 Max=2.88D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.07D-06 Max=6.78D-05 LinEq1: Iter= 15 NonCon= 14 RMS=4.76D-07 Max=6.97D-06 LinEq1: Iter= 16 NonCon= 9 RMS=3.70D-07 Max=6.56D-06 LinEq1: Iter= 17 NonCon= 6 RMS=5.21D-08 Max=5.87D-07 LinEq1: Iter= 18 NonCon= 0 RMS=9.10D-09 Max=9.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.521970D-04 0.620945D+02 3 -0.809406D-03 0.475534D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.539403D-04 0.634979D+02 3 -0.714582D-03 0.454831D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.550035D-04 0.643209D+02 3 -0.652839D-03 0.444404D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.566516D-04 0.655463D+02 3 -0.550688D-03 0.432400D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.625129D-04 0.694234D+02 3 -0.100825D-03 0.450760D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.675811D-04 0.722362D+02 3 0.491271D-03 0.604228D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.739242D-04 0.752570D+02 3 0.211354D-02 0.132740D-02 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.521970D-04-0.809406D-03 2-0.521970D-04 0.620945D+02 0.475534D-03 3-0.809406D-03 0.475534D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.539403D-04-0.714582D-03 2-0.539403D-04 0.634979D+02 0.454831D-03 3-0.714582D-03 0.454831D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.550035D-04-0.652839D-03 2-0.550035D-04 0.643209D+02 0.444404D-03 3-0.652839D-03 0.444404D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.566516D-04-0.550688D-03 2-0.566516D-04 0.655463D+02 0.432400D-03 3-0.550688D-03 0.432400D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.625129D-04-0.100825D-03 2-0.625129D-04 0.694234D+02 0.450760D-03 3-0.100825D-03 0.450760D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.675811D-04 0.491271D-03 2-0.675811D-04 0.722362D+02 0.604228D-03 3 0.491271D-03 0.604228D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.739242D-04 0.211354D-02 2-0.739242D-04 0.752570D+02 0.132740D-02 3 0.211354D-02 0.132740D-02 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:31:25 2008, MaxMem= 1009254400 cpu: 160.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400530 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040038 0.008796 0.400529 4 C -0.044064 0.400530 -0.040038 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180103 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168844 9 H 0.226682 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0008 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0022 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0022 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0017 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0047 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0007 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0086 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= 0.0035 ZZZY= -0.0018 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0065 YYXZ= -0.0024 ZZXY= 0.0000 N-N= 2.038778217464D+02 E-N=-9.836241488737D+02 KE= 2.466906627567D+02 Exact polarizability: 67.196 0.000 62.095 -0.001 0.000 23.023 Approx polarizability: 110.529 0.000 106.620 0.001 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:31:26 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 9 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:31:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8819565008 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 Fri Oct 31 02:31:26 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:31:27 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:31:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:31:27 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420650412 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420650412 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 8.76D-08 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.71D-04 OVMax= 1.24D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420745294 Delta-E= -0.000000094881 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420745294 IErMin= 2 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D+00 0.669D+00 Coeff: 0.331D+00 0.669D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=1.49D-04 DE=-9.49D-08 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420760688 Delta-E= -0.000000015395 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420760688 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01 0.430D+00 0.551D+00 Coeff: 0.181D-01 0.430D+00 0.551D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=5.86D-05 DE=-1.54D-08 OVMax= 7.76D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420782520 Delta-E= -0.000000021832 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420782520 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 9.37D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02 0.243D+00 0.338D+00 0.418D+00 Coeff: 0.213D-02 0.243D+00 0.338D+00 0.418D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=8.22D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420783583 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420783583 IErMin= 5 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 9.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.495D-01 0.773D-01 0.166D+00 0.709D+00 Coeff: -0.174D-02 0.495D-01 0.773D-01 0.166D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.19D-06 DE=-1.06D-09 OVMax= 3.62D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420783600 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420783600 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.745D-02 0.159D-01 0.596D-01 0.439D+00 0.479D+00 Coeff: -0.134D-02 0.745D-02 0.159D-01 0.596D-01 0.439D+00 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.01D-06 DE=-1.70D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420783610 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420783610 IErMin= 7 ErrMin= 9.59D-08 ErrMax= 9.59D-08 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.222D-03 0.303D-02 0.211D-01 0.205D+00 0.284D+00 Coeff-Com: 0.488D+00 Coeff: -0.657D-03 0.222D-03 0.303D-02 0.211D-01 0.205D+00 0.284D+00 Coeff: 0.488D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.77D-07 DE=-9.95D-12 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420783611 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420783611 IErMin= 8 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 7.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-04-0.405D-03-0.231D-03 0.155D-02 0.272D-01 0.463D-01 Coeff-Com: 0.156D+00 0.770D+00 Coeff: -0.674D-04-0.405D-03-0.231D-03 0.155D-02 0.272D-01 0.463D-01 Coeff: 0.156D+00 0.770D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.54D-08 DE=-8.53D-13 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420784 A.U. after 8 cycles Convg = 0.3382D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918033047D+02 PE=-9.836332929716D+02 EE= 2.848201123825D+02 Leave Link 502 at Fri Oct 31 02:31:29 2008, MaxMem= 1009254400 cpu: 16.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:31:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.04D-03 Max=1.33D-02 LinEq1: Iter= 9 NonCon= 21 RMS=8.16D-04 Max=2.42D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-04 Max=3.59D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.71D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.57D-05 Max=3.20D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.28D-05 Max=3.62D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.28D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.68D-07 Max=1.35D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.20D-07 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.37D-08 Max=7.39D-07 LinEq1: Iter= 18 NonCon= 1 RMS=8.20D-09 Max=2.10D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.13D-09 Max=5.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671807D+02 2 -0.605569D-02 0.620907D+02 3 -0.476530D-05 -0.110199D-04 0.230223D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687493D+02 2 -0.622738D-02 0.634940D+02 3 -0.431801D-05 -0.122952D-04 0.232755D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696747D+02 2 -0.632622D-02 0.643170D+02 3 -0.402119D-05 -0.131149D-04 0.234277D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710616D+02 2 -0.647075D-02 0.655424D+02 3 -0.352202D-05 -0.144566D-04 0.236624D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755401D+02 2 -0.690586D-02 0.694194D+02 3 -0.125124D-05 -0.201807D-04 0.245401D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789109D+02 2 -0.719754D-02 0.722323D+02 3 0.179229D-05 -0.273223D-04 0.255148D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827074D+02 2 -0.748258D-02 0.752531D+02 3 0.100341D-04 -0.455280D-04 0.278929D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671807D+02-0.605569D-02-0.476530D-05 2-0.605569D-02 0.620907D+02-0.110199D-04 3-0.476530D-05-0.110199D-04 0.230223D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687493D+02-0.622738D-02-0.431801D-05 2-0.622738D-02 0.634940D+02-0.122952D-04 3-0.431801D-05-0.122952D-04 0.232755D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696747D+02-0.632622D-02-0.402119D-05 2-0.632622D-02 0.643170D+02-0.131149D-04 3-0.402119D-05-0.131149D-04 0.234277D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710616D+02-0.647075D-02-0.352202D-05 2-0.647075D-02 0.655424D+02-0.144566D-04 3-0.352202D-05-0.144566D-04 0.236624D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755401D+02-0.690586D-02-0.125124D-05 2-0.690586D-02 0.694194D+02-0.201807D-04 3-0.125124D-05-0.201807D-04 0.245401D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789109D+02-0.719754D-02 0.179229D-05 2-0.719754D-02 0.722323D+02-0.273223D-04 3 0.179229D-05-0.273223D-04 0.255148D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827074D+02-0.748258D-02 0.100341D-04 2-0.748258D-02 0.752531D+02-0.455280D-04 3 0.100341D-04-0.455280D-04 0.278929D+02 Leave Link 1002 at Fri Oct 31 02:31:40 2008, MaxMem= 1009254400 cpu: 166.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23616 -10.23615 -10.22466 -10.21580 Alpha occ. eigenvalues -- -10.21573 -0.95218 -0.81305 -0.77168 -0.63808 Alpha occ. eigenvalues -- -0.63626 -0.53603 -0.48698 -0.48109 -0.44162 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37454 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03702 -0.02602 0.11968 0.13658 0.14373 Alpha virt. eigenvalues -- 0.14801 0.17342 0.17606 0.21020 0.23341 Alpha virt. eigenvalues -- 0.26765 0.26806 0.28956 0.31176 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36080 0.37821 0.40559 0.41502 Alpha virt. eigenvalues -- 0.43795 0.43817 0.45221 0.48555 0.50332 Alpha virt. eigenvalues -- 0.56567 0.61633 0.63994 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70494 0.71336 0.90013 1.05029 1.06397 Alpha virt. eigenvalues -- 1.07296 1.09290 1.14297 1.18995 1.20944 Alpha virt. eigenvalues -- 1.36783 1.44138 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164325 0.522499 0.522545 -0.044067 -0.033012 -0.044060 2 C 0.522499 5.408089 -0.228906 0.400520 0.335292 -0.040036 3 C 0.522545 -0.228906 5.407918 -0.040016 0.008797 0.400536 4 C -0.044067 0.400520 -0.040016 5.168183 -0.061130 -0.052820 5 H -0.033012 0.335292 0.008797 -0.061130 0.508014 -0.002109 6 C -0.044060 -0.040036 0.400536 -0.052820 -0.002109 5.168648 7 H -0.033007 0.008798 0.335288 -0.002110 0.000041 -0.061134 8 C -0.036458 -0.097940 -0.097975 0.533184 0.004766 0.533180 9 H 0.003454 -0.011781 0.001720 0.298392 0.003576 0.004909 10 H 0.003455 0.001727 -0.011732 0.004904 0.000006 0.298384 11 H -0.000298 0.003748 0.003748 -0.024940 -0.000082 -0.024976 7 8 9 10 11 1 N -0.033007 -0.036458 0.003454 0.003455 -0.000298 2 C 0.008798 -0.097940 -0.011781 0.001727 0.003748 3 C 0.335288 -0.097975 0.001720 -0.011732 0.003748 4 C -0.002110 0.533184 0.298392 0.004904 -0.024940 5 H 0.000041 0.004766 0.003576 0.000006 -0.000082 6 C -0.061134 0.533180 0.004909 0.298384 -0.024976 7 H 0.508019 0.004766 0.000006 0.003588 -0.000082 8 C 0.004766 5.029615 -0.014363 -0.014342 0.324409 9 H 0.000006 -0.014363 0.489209 -0.000077 -0.001724 10 H 0.003588 -0.014342 -0.000077 0.488728 -0.001717 11 H -0.000082 0.324409 -0.001724 -0.001717 0.488565 Mulliken atomic charges: 1 1 N -0.025375 2 C -0.302010 3 C -0.301924 4 C -0.180099 5 H 0.235843 6 C -0.180523 7 H 0.235827 8 C -0.168840 9 H 0.226679 10 H 0.227075 11 H 0.233349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025375 2 C -0.066167 3 C -0.066097 4 C 0.046579 5 H 0.000000 6 C 0.046552 7 H 0.000000 8 C 0.064509 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -2.6786 Z= 0.0000 Tot= 2.6786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4119 YY= -36.8061 ZZ= -38.1987 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0604 YY= -2.3339 ZZ= -3.7265 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= -19.1951 ZZZ= 0.0000 XYY= -0.0040 XXY= 1.9536 XXZ= 0.0000 XZZ= -0.0027 YZZ= 1.3341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4488 YYYY= -286.2278 ZZZZ= -42.0081 XXXY= 0.0026 XXXZ= -0.0001 YYYX= 0.0107 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6783 XXZZ= -59.4160 YYZZ= -57.7545 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0032 N-N= 2.038819565008D+02 E-N=-9.836332938505D+02 KE= 2.466918033047D+02 Exact polarizability: 67.181 -0.006 62.091 0.000 0.000 23.022 Approx polarizability: 110.510 -0.006 106.614 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:31:40 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:31:41 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8736944580 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 Fri Oct 31 02:31:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:31:41 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:31:42 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:31:42 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420544493 DIIS: error= 2.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420544493 IErMin= 1 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.70D-04 OVMax= 1.24D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420639251 Delta-E= -0.000000094758 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420639251 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D+00 0.669D+00 Coeff: 0.331D+00 0.669D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=1.49D-04 DE=-9.48D-08 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420654599 Delta-E= -0.000000015348 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420654599 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-01 0.431D+00 0.551D+00 Coeff: 0.180D-01 0.431D+00 0.551D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.86D-05 DE=-1.53D-08 OVMax= 7.75D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420676402 Delta-E= -0.000000021803 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420676402 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02 0.243D+00 0.338D+00 0.417D+00 Coeff: 0.206D-02 0.243D+00 0.338D+00 0.417D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=8.23D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420677466 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 9.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420677466 IErMin= 5 ErrMin= 9.83D-07 ErrMax= 9.83D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.497D-01 0.776D-01 0.166D+00 0.708D+00 Coeff: -0.175D-02 0.497D-01 0.776D-01 0.166D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.18D-06 DE=-1.06D-09 OVMax= 3.62D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420677483 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420677483 IErMin= 6 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.748D-02 0.160D-01 0.594D-01 0.439D+00 0.479D+00 Coeff: -0.134D-02 0.748D-02 0.160D-01 0.594D-01 0.439D+00 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=1.01D-06 DE=-1.73D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420677493 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420677493 IErMin= 7 ErrMin= 9.61D-08 ErrMax= 9.61D-08 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 9.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.221D-03 0.303D-02 0.210D-01 0.205D+00 0.284D+00 Coeff-Com: 0.487D+00 Coeff: -0.657D-03 0.221D-03 0.303D-02 0.210D-01 0.205D+00 0.284D+00 Coeff: 0.487D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.78D-07 DE=-1.02D-11 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420677494 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420677494 IErMin= 8 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 7.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-04-0.407D-03-0.234D-03 0.152D-02 0.270D-01 0.462D-01 Coeff-Com: 0.155D+00 0.771D+00 Coeff: -0.668D-04-0.407D-03-0.234D-03 0.152D-02 0.270D-01 0.462D-01 Coeff: 0.155D+00 0.771D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=5.51D-08 DE=-6.25D-13 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420677 A.U. after 8 cycles Convg = 0.3370D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466895259270D+02 PE=-9.836150203718D+02 EE= 2.848123793093D+02 Leave Link 502 at Fri Oct 31 02:31:43 2008, MaxMem= 1009254400 cpu: 16.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:31:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.81D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.06D-03 Max=1.34D-02 LinEq1: Iter= 9 NonCon= 21 RMS=9.27D-04 Max=2.71D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.29D-04 Max=3.61D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.72D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.57D-05 Max=3.22D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.29D-05 Max=3.65D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.29D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 12 RMS=9.75D-07 Max=1.34D-05 LinEq1: Iter= 16 NonCon= 9 RMS=1.26D-07 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.42D-08 Max=7.33D-07 LinEq1: Iter= 18 NonCon= 1 RMS=8.30D-09 Max=2.22D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.19D-09 Max=6.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672122D+02 2 0.596825D-02 0.620984D+02 3 -0.479442D-05 -0.110286D-04 0.230245D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687815D+02 2 0.613734D-02 0.635018D+02 3 -0.434750D-05 -0.123041D-04 0.232778D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697073D+02 2 0.623456D-02 0.643248D+02 3 -0.405081D-05 -0.131240D-04 0.234300D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710947D+02 2 0.637655D-02 0.655502D+02 3 -0.355177D-05 -0.144659D-04 0.236648D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755748D+02 2 0.680218D-02 0.694273D+02 3 -0.128012D-05 -0.201910D-04 0.245428D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789467D+02 2 0.708510D-02 0.722402D+02 3 0.176672D-05 -0.273345D-04 0.255181D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827443D+02 2 0.735809D-02 0.752609D+02 3 0.100229D-04 -0.455521D-04 0.278987D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672122D+02 0.596825D-02-0.479442D-05 2 0.596825D-02 0.620984D+02-0.110286D-04 3-0.479442D-05-0.110286D-04 0.230245D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687815D+02 0.613734D-02-0.434750D-05 2 0.613734D-02 0.635018D+02-0.123041D-04 3-0.434750D-05-0.123041D-04 0.232778D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697073D+02 0.623456D-02-0.405081D-05 2 0.623456D-02 0.643248D+02-0.131240D-04 3-0.405081D-05-0.131240D-04 0.234300D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710947D+02 0.637655D-02-0.355177D-05 2 0.637655D-02 0.655502D+02-0.144659D-04 3-0.355177D-05-0.144659D-04 0.236648D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755748D+02 0.680218D-02-0.128012D-05 2 0.680218D-02 0.694273D+02-0.201910D-04 3-0.128012D-05-0.201910D-04 0.245428D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789467D+02 0.708510D-02 0.176672D-05 2 0.708510D-02 0.722402D+02-0.273345D-04 3 0.176672D-05-0.273345D-04 0.255181D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827443D+02 0.735809D-02 0.100229D-04 2 0.735809D-02 0.752609D+02-0.455521D-04 3 0.100229D-04-0.455521D-04 0.278987D+02 Leave Link 1002 at Fri Oct 31 02:31:54 2008, MaxMem= 1009254400 cpu: 166.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22468 -10.21589 Alpha occ. eigenvalues -- -10.21581 -0.95219 -0.81305 -0.77166 -0.63801 Alpha occ. eigenvalues -- -0.63626 -0.53599 -0.48699 -0.48094 -0.44156 Alpha occ. eigenvalues -- -0.41214 -0.40107 -0.37452 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13652 0.14353 Alpha virt. eigenvalues -- 0.14799 0.17339 0.17595 0.21017 0.23337 Alpha virt. eigenvalues -- 0.26752 0.26806 0.28955 0.31166 0.34554 Alpha virt. eigenvalues -- 0.35212 0.36094 0.37811 0.40563 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43813 0.45217 0.48559 0.50336 Alpha virt. eigenvalues -- 0.56572 0.61641 0.63988 0.66330 0.66999 Alpha virt. eigenvalues -- 0.70495 0.71335 0.90012 1.05004 1.06380 Alpha virt. eigenvalues -- 1.07295 1.09281 1.14250 1.18944 1.20943 Alpha virt. eigenvalues -- 1.36761 1.44139 1.66472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164406 0.522518 0.522471 -0.044061 -0.033015 -0.044068 2 C 0.522518 5.408076 -0.228954 0.400539 0.335312 -0.040039 3 C 0.522471 -0.228954 5.408246 -0.040059 0.008795 0.400522 4 C -0.044061 0.400539 -0.040059 5.168236 -0.061143 -0.052691 5 H -0.033015 0.335312 0.008795 -0.061143 0.508002 -0.002110 6 C -0.044068 -0.040039 0.400522 -0.052691 -0.002110 5.167773 7 H -0.033020 0.008794 0.335316 -0.002108 0.000041 -0.061140 8 C -0.036464 -0.097964 -0.097929 0.533142 0.004765 0.533145 9 H 0.003455 -0.011748 0.001727 0.298336 0.003575 0.004888 10 H 0.003453 0.001720 -0.011797 0.004893 0.000006 0.298345 11 H -0.000298 0.003748 0.003748 -0.024975 -0.000082 -0.024940 7 8 9 10 11 1 N -0.033020 -0.036464 0.003455 0.003453 -0.000298 2 C 0.008794 -0.097964 -0.011748 0.001720 0.003748 3 C 0.335316 -0.097929 0.001727 -0.011797 0.003748 4 C -0.002108 0.533142 0.298336 0.004893 -0.024975 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061140 0.533145 0.004888 0.298345 -0.024940 7 H 0.507998 0.004764 0.000006 0.003563 -0.000082 8 C 0.004764 5.029714 -0.014358 -0.014379 0.324412 9 H 0.000006 -0.014358 0.489229 -0.000076 -0.001721 10 H 0.003563 -0.014379 -0.000076 0.489707 -0.001728 11 H -0.000082 0.324412 -0.001721 -0.001728 0.488518 Mulliken atomic charges: 1 1 N -0.025377 2 C -0.302001 3 C -0.302086 4 C -0.180109 5 H 0.235855 6 C -0.179686 7 H 0.235869 8 C -0.168848 9 H 0.226687 10 H 0.226292 11 H 0.233403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025377 2 C -0.066146 3 C -0.066217 4 C 0.046578 5 H 0.000000 6 C 0.046607 7 H 0.000000 8 C 0.064555 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.6778 Z= 0.0000 Tot= 2.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4116 YY= -36.8087 ZZ= -38.2004 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0620 YY= -2.3351 ZZ= -3.7269 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -19.1875 ZZZ= 0.0000 XYY= 0.0037 XXY= 1.9543 XXZ= 0.0000 XZZ= 0.0027 YZZ= 1.3361 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4805 YYYY= -286.2412 ZZZZ= -42.0099 XXXY= -0.0025 XXXZ= -0.0001 YYYX= -0.0116 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6928 XXZZ= -59.4311 YYZZ= -57.7575 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0032 N-N= 2.038736944580D+02 E-N=-9.836150194907D+02 KE= 2.466895259270D+02 Exact polarizability: 67.212 0.006 62.098 0.000 0.000 23.024 Approx polarizability: 110.549 0.006 106.625 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:31:55 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:31:55 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8800735758 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 Fri Oct 31 02:31:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:31:56 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:31:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:31:56 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421032055 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421032055 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.16D-04 OVMax= 7.51D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421084275 Delta-E= -0.000000052220 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421084275 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.23D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D+00 0.746D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.71D-05 DE=-5.22D-08 OVMax= 8.89D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421084912 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421084912 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 9.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.491D+00 0.511D+00 Coeff: -0.132D-02 0.491D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.99D-05 DE=-6.37D-10 OVMax= 5.14D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239421094761 Delta-E= -0.000000009848 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421094761 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 8.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.757D-02 0.272D+00 0.310D+00 0.426D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=5.38D-06 DE=-9.85D-09 OVMax= 9.63D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421095143 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421095143 IErMin= 5 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.607D-01 0.786D-01 0.182D+00 0.682D+00 Coeff: -0.371D-02 0.607D-01 0.786D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=1.44D-06 DE=-3.83D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239421095152 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421095152 IErMin= 6 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.799D-02 0.152D-01 0.616D-01 0.414D+00 0.503D+00 Coeff: -0.153D-02 0.799D-02 0.152D-01 0.616D-01 0.414D+00 0.503D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=5.86D-07 DE=-8.87D-12 OVMax= 9.16D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239421095156 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239421095156 IErMin= 7 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.867D-03 0.396D-02 0.238D-01 0.200D+00 0.300D+00 Coeff-Com: 0.472D+00 Coeff: -0.653D-03 0.867D-03 0.396D-02 0.238D-01 0.200D+00 0.300D+00 Coeff: 0.472D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-3.69D-12 OVMax= 2.81D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239421095156 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239421095156 IErMin= 8 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 6.26D-15 BMatP= 3.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-04-0.630D-03-0.515D-03 0.549D-03 0.173D-01 0.344D-01 Coeff-Com: 0.149D+00 0.800D+00 Coeff: -0.232D-04-0.630D-03-0.515D-03 0.549D-03 0.173D-01 0.344D-01 Coeff: 0.149D+00 0.800D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-09 MaxDP=3.33D-08 DE=-2.84D-13 OVMax= 5.31D-08 SCF Done: E(RB+HF-LYP) = -248.239421095 A.U. after 8 cycles Convg = 0.2037D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912672091D+02 PE=-9.836291276628D+02 EE= 2.848183657826D+02 Leave Link 502 at Fri Oct 31 02:31:58 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:31:58 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.83D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.05D-03 Max=1.33D-02 LinEq1: Iter= 9 NonCon= 21 RMS=8.69D-04 Max=2.56D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.28D-04 Max=3.60D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.67D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.23D-05 Max=2.64D-04 LinEq1: Iter= 13 NonCon= 20 RMS=7.96D-06 Max=1.72D-04 LinEq1: Iter= 14 NonCon= 19 RMS=5.66D-06 Max=1.10D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.50D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.13D-08 Max=2.74D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.22D-08 Max=1.00D-06 LinEq1: Iter= 18 NonCon= 1 RMS=8.10D-09 Max=1.05D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.80D-09 Max=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671905D+02 2 -0.520028D-02 0.620898D+02 3 -0.477921D-05 -0.110143D-04 0.230232D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687593D+02 2 -0.529348D-02 0.634932D+02 3 -0.433186D-05 -0.122899D-04 0.232765D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696848D+02 2 -0.534594D-02 0.643161D+02 3 -0.403494D-05 -0.131098D-04 0.234287D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710718D+02 2 -0.542107D-02 0.655415D+02 3 -0.353557D-05 -0.144517D-04 0.236635D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755507D+02 2 -0.563547D-02 0.694185D+02 3 -0.126285D-05 -0.201786D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789217D+02 2 -0.576868D-02 0.722313D+02 3 0.178533D-05 -0.273261D-04 0.255170D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827185D+02 2 -0.588951D-02 0.752521D+02 3 0.100475D-04 -0.455640D-04 0.278991D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671905D+02-0.520028D-02-0.477921D-05 2-0.520028D-02 0.620898D+02-0.110143D-04 3-0.477921D-05-0.110143D-04 0.230232D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687593D+02-0.529348D-02-0.433186D-05 2-0.529348D-02 0.634932D+02-0.122899D-04 3-0.433186D-05-0.122899D-04 0.232765D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696848D+02-0.534594D-02-0.403494D-05 2-0.534594D-02 0.643161D+02-0.131098D-04 3-0.403494D-05-0.131098D-04 0.234287D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710718D+02-0.542107D-02-0.353557D-05 2-0.542107D-02 0.655415D+02-0.144517D-04 3-0.353557D-05-0.144517D-04 0.236635D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755507D+02-0.563547D-02-0.126285D-05 2-0.563547D-02 0.694185D+02-0.201786D-04 3-0.126285D-05-0.201786D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789217D+02-0.576868D-02 0.178533D-05 2-0.576868D-02 0.722313D+02-0.273261D-04 3 0.178533D-05-0.273261D-04 0.255170D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827185D+02-0.588951D-02 0.100475D-04 2-0.588951D-02 0.752521D+02-0.455640D-04 3 0.100475D-04-0.455640D-04 0.278991D+02 Leave Link 1002 at Fri Oct 31 02:32:09 2008, MaxMem= 1009254400 cpu: 167.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33826 -10.23615 -10.23614 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21576 -0.95218 -0.81305 -0.77168 -0.63805 Alpha occ. eigenvalues -- -0.63628 -0.53602 -0.48698 -0.48105 -0.44161 Alpha occ. eigenvalues -- -0.41213 -0.40106 -0.37456 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13660 0.14363 Alpha virt. eigenvalues -- 0.14802 0.17342 0.17601 0.21020 0.23345 Alpha virt. eigenvalues -- 0.26757 0.26805 0.28956 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36086 0.37815 0.40555 0.41502 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45218 0.48559 0.50338 Alpha virt. eigenvalues -- 0.56577 0.61624 0.63990 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70496 0.71334 0.90013 1.05019 1.06395 Alpha virt. eigenvalues -- 1.07302 1.09279 1.14290 1.18982 1.20945 Alpha virt. eigenvalues -- 1.36769 1.44141 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164342 0.522496 0.522569 -0.044073 -0.033015 -0.044098 2 C 0.522496 5.408121 -0.228914 0.400483 0.335307 -0.040072 3 C 0.522569 -0.228914 5.408079 -0.040037 0.008794 0.400453 4 C -0.044073 0.400483 -0.040037 5.168174 -0.061139 -0.052706 5 H -0.033015 0.335307 0.008794 -0.061139 0.508008 -0.002109 6 C -0.044098 -0.040072 0.400453 -0.052706 -0.002109 5.168455 7 H -0.033015 0.008795 0.335318 -0.002109 0.000041 -0.061177 8 C -0.036446 -0.097926 -0.097989 0.533189 0.004766 0.533225 9 H 0.003454 -0.011756 0.001724 0.298369 0.003575 0.004894 10 H 0.003458 0.001727 -0.011746 0.004887 0.000006 0.298397 11 H -0.000298 0.003749 0.003746 -0.024949 -0.000082 -0.024959 7 8 9 10 11 1 N -0.033015 -0.036446 0.003454 0.003458 -0.000298 2 C 0.008795 -0.097926 -0.011756 0.001727 0.003749 3 C 0.335318 -0.097989 0.001724 -0.011746 0.003746 4 C -0.002109 0.533189 0.298369 0.004887 -0.024949 5 H 0.000041 0.004766 0.003575 0.000006 -0.000082 6 C -0.061177 0.533225 0.004894 0.298397 -0.024959 7 H 0.508040 0.004768 0.000006 0.003581 -0.000082 8 C 0.004768 5.029571 -0.014371 -0.014351 0.324418 9 H 0.000006 -0.014371 0.489217 -0.000077 -0.001722 10 H 0.003581 -0.014351 -0.000077 0.488942 -0.001714 11 H -0.000082 0.324418 -0.001722 -0.001714 0.488528 Mulliken atomic charges: 1 1 N -0.025374 2 C -0.302010 3 C -0.301998 4 C -0.180088 5 H 0.235849 6 C -0.180303 7 H 0.235835 8 C -0.168853 9 H 0.226686 10 H 0.226889 11 H 0.233366 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025374 2 C -0.066161 3 C -0.066163 4 C 0.046598 5 H 0.000000 6 C 0.046587 7 H 0.000000 8 C 0.064513 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -2.6779 Z= 0.0000 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4096 YY= -36.8089 ZZ= -38.1992 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0630 YY= -2.3364 ZZ= -3.7266 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0073 YYY= -19.1922 ZZZ= 0.0000 XYY= 0.0029 XXY= 1.9547 XXZ= 0.0000 XZZ= -0.0010 YZZ= 1.3337 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4396 YYYY= -286.2296 ZZZZ= -42.0086 XXXY= 0.0025 XXXZ= -0.0001 YYYX= -0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6908 XXZZ= -59.4212 YYZZ= -57.7537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 2.038800735758D+02 E-N=-9.836291282654D+02 KE= 2.466912672091D+02 Exact polarizability: 67.191 -0.005 62.090 0.000 0.000 23.023 Approx polarizability: 110.523 -0.007 106.612 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:32:10 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:32:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8755726537 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 Fri Oct 31 02:32:10 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:32:10 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:32:11 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:32:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420911474 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420911474 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.16D-04 OVMax= 7.50D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420963683 Delta-E= -0.000000052209 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420963683 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D+00 0.746D+00 Coeff: 0.254D+00 0.746D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=8.72D-05 DE=-5.22D-08 OVMax= 8.87D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420964345 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420964345 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.490D+00 0.511D+00 Coeff: -0.128D-02 0.490D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.99D-05 DE=-6.62D-10 OVMax= 5.13D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420974197 Delta-E= -0.000000009852 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420974197 IErMin= 4 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.759D-02 0.272D+00 0.310D+00 0.426D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=5.40D-06 DE=-9.85D-09 OVMax= 9.66D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420974582 Delta-E= -0.000000000385 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420974582 IErMin= 5 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.610D-01 0.790D-01 0.182D+00 0.682D+00 Coeff: -0.372D-02 0.610D-01 0.790D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.45D-06 DE=-3.85D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420974591 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420974591 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.801D-02 0.152D-01 0.611D-01 0.413D+00 0.504D+00 Coeff: -0.152D-02 0.801D-02 0.152D-01 0.611D-01 0.413D+00 0.504D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=5.86D-07 DE=-9.44D-12 OVMax= 9.20D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420974595 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420974595 IErMin= 7 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-03 0.855D-03 0.395D-02 0.236D-01 0.200D+00 0.301D+00 Coeff-Com: 0.471D+00 Coeff: -0.652D-03 0.855D-03 0.395D-02 0.236D-01 0.200D+00 0.301D+00 Coeff: 0.471D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-3.81D-12 OVMax= 2.82D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420974595 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420974595 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.19D-15 BMatP= 3.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04-0.630D-03-0.519D-03 0.514D-03 0.171D-01 0.341D-01 Coeff-Com: 0.148D+00 0.802D+00 Coeff: -0.225D-04-0.630D-03-0.519D-03 0.514D-03 0.171D-01 0.341D-01 Coeff: 0.148D+00 0.802D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.30D-08 DE=-2.27D-13 OVMax= 5.26D-08 SCF Done: E(RB+HF-LYP) = -248.239420975 A.U. after 8 cycles Convg = 0.2026D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900595811D+02 PE=-9.836191759186D+02 EE= 2.848141227092D+02 Leave Link 502 at Fri Oct 31 02:32:12 2008, MaxMem= 1009254400 cpu: 15.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:32:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.07D-03 Max=1.34D-02 LinEq1: Iter= 9 NonCon= 21 RMS=9.75D-04 Max=2.82D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.29D-04 Max=3.62D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.67D-05 Max=5.77D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.11D-05 Max=2.63D-04 LinEq1: Iter= 13 NonCon= 20 RMS=7.85D-06 Max=1.75D-04 LinEq1: Iter= 14 NonCon= 19 RMS=5.69D-06 Max=1.12D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.52D-07 Max=1.36D-05 LinEq1: Iter= 16 NonCon= 8 RMS=9.34D-08 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.24D-08 Max=9.71D-07 LinEq1: Iter= 18 NonCon= 1 RMS=8.21D-09 Max=1.22D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.19D-09 Max=4.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672024D+02 2 0.511655D-02 0.620993D+02 3 -0.478051D-05 -0.110342D-04 0.230235D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687714D+02 2 0.520705D-02 0.635027D+02 3 -0.433366D-05 -0.123095D-04 0.232768D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696972D+02 2 0.525784D-02 0.643257D+02 3 -0.403707D-05 -0.131291D-04 0.234290D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710844D+02 2 0.533032D-02 0.655511D+02 3 -0.353826D-05 -0.144705D-04 0.236637D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755642D+02 2 0.553488D-02 0.694283D+02 3 -0.126852D-05 -0.201932D-04 0.245414D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789358D+02 2 0.565903D-02 0.722411D+02 3 0.177416D-05 -0.273308D-04 0.255160D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827332D+02 2 0.576740D-02 0.752619D+02 3 0.100094D-04 -0.455165D-04 0.278925D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.672024D+02 0.511655D-02-0.478051D-05 2 0.511655D-02 0.620993D+02-0.110342D-04 3-0.478051D-05-0.110342D-04 0.230235D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687714D+02 0.520705D-02-0.433366D-05 2 0.520705D-02 0.635027D+02-0.123095D-04 3-0.433366D-05-0.123095D-04 0.232768D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696972D+02 0.525784D-02-0.403707D-05 2 0.525784D-02 0.643257D+02-0.131291D-04 3-0.403707D-05-0.131291D-04 0.234290D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710844D+02 0.533032D-02-0.353826D-05 2 0.533032D-02 0.655511D+02-0.144705D-04 3-0.353826D-05-0.144705D-04 0.236637D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755642D+02 0.553488D-02-0.126852D-05 2 0.553488D-02 0.694283D+02-0.201932D-04 3-0.126852D-05-0.201932D-04 0.245414D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789358D+02 0.565903D-02 0.177416D-05 2 0.565903D-02 0.722411D+02-0.273308D-04 3 0.177416D-05-0.273308D-04 0.255160D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827332D+02 0.576740D-02 0.100094D-04 2 0.576740D-02 0.752619D+02-0.455165D-04 3 0.100094D-04-0.455165D-04 0.278925D+02 Leave Link 1002 at Fri Oct 31 02:32:24 2008, MaxMem= 1009254400 cpu: 163.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33829 -10.23617 -10.23615 -10.22466 -10.21585 Alpha occ. eigenvalues -- -10.21580 -0.95220 -0.81305 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63624 -0.53600 -0.48699 -0.48097 -0.44158 Alpha occ. eigenvalues -- -0.41215 -0.40107 -0.37449 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25064 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13650 0.14362 Alpha virt. eigenvalues -- 0.14798 0.17339 0.17599 0.21018 0.23333 Alpha virt. eigenvalues -- 0.26759 0.26806 0.28955 0.31170 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36088 0.37817 0.40567 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45220 0.48555 0.50329 Alpha virt. eigenvalues -- 0.56562 0.61649 0.63992 0.66330 0.66999 Alpha virt. eigenvalues -- 0.70493 0.71336 0.90012 1.05015 1.06382 Alpha virt. eigenvalues -- 1.07288 1.09292 1.14257 1.18957 1.20943 Alpha virt. eigenvalues -- 1.36775 1.44135 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164390 0.522520 0.522448 -0.044054 -0.033013 -0.044029 2 C 0.522520 5.408044 -0.228946 0.400576 0.335297 -0.040004 3 C 0.522448 -0.228946 5.408086 -0.040038 0.008797 0.400606 4 C -0.044054 0.400576 -0.040038 5.168245 -0.061134 -0.052805 5 H -0.033013 0.335297 0.008797 -0.061134 0.508007 -0.002109 6 C -0.044029 -0.040004 0.400606 -0.052805 -0.002109 5.167964 7 H -0.033013 0.008797 0.335285 -0.002109 0.000041 -0.061097 8 C -0.036476 -0.097978 -0.097916 0.533137 0.004765 0.533101 9 H 0.003454 -0.011773 0.001723 0.298359 0.003576 0.004903 10 H 0.003450 0.001721 -0.011782 0.004910 0.000006 0.298331 11 H -0.000299 0.003747 0.003749 -0.024966 -0.000082 -0.024957 7 8 9 10 11 1 N -0.033013 -0.036476 0.003454 0.003450 -0.000299 2 C 0.008797 -0.097978 -0.011773 0.001721 0.003747 3 C 0.335285 -0.097916 0.001723 -0.011782 0.003749 4 C -0.002109 0.533137 0.298359 0.004910 -0.024966 5 H 0.000041 0.004765 0.003576 0.000006 -0.000082 6 C -0.061097 0.533101 0.004903 0.298331 -0.024957 7 H 0.507977 0.004763 0.000006 0.003569 -0.000082 8 C 0.004763 5.029758 -0.014350 -0.014370 0.324403 9 H 0.000006 -0.014350 0.489221 -0.000077 -0.001722 10 H 0.003569 -0.014370 -0.000077 0.489495 -0.001731 11 H -0.000082 0.324403 -0.001722 -0.001731 0.488555 Mulliken atomic charges: 1 1 N -0.025378 2 C -0.302002 3 C -0.302013 4 C -0.180120 5 H 0.235849 6 C -0.179905 7 H 0.235862 8 C -0.168835 9 H 0.226679 10 H 0.226477 11 H 0.233386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025378 2 C -0.066152 3 C -0.066151 4 C 0.046560 5 H 0.000000 6 C 0.046572 7 H 0.000000 8 C 0.064550 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6784 Z= 0.0000 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4139 YY= -36.8059 ZZ= -38.2000 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0594 YY= -2.3326 ZZ= -3.7268 XY= 0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0074 YYY= -19.1904 ZZZ= 0.0000 XYY= -0.0032 XXY= 1.9532 XXZ= 0.0000 XZZ= 0.0010 YZZ= 1.3365 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4897 YYYY= -286.2395 ZZZZ= -42.0094 XXXY= -0.0024 XXXZ= -0.0001 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6804 XXZZ= -59.4260 YYZZ= -57.7583 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0028 N-N= 2.038755726537D+02 E-N=-9.836191753181D+02 KE= 2.466900595811D+02 Exact polarizability: 67.202 0.005 62.099 0.000 0.000 23.024 Approx polarizability: 110.536 0.007 106.628 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:32:24 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:32:24 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217416 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 Fri Oct 31 02:32:25 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:32:25 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:32:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:32:26 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421153119 DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421153119 IErMin= 1 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.09D-04 OVMax= 9.27D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421210868 Delta-E= -0.000000057749 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421210868 IErMin= 2 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.107D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.85D-05 DE=-5.77D-08 OVMax= 1.42D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421211673 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421211673 IErMin= 3 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.151D+00 0.864D+00 Coeff: -0.152D-01 0.151D+00 0.864D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.21D-06 DE=-8.05D-10 OVMax= 1.68D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421211692 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421211692 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-03-0.790D-02 0.152D+00 0.856D+00 Coeff: -0.406D-03-0.790D-02 0.152D+00 0.856D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=4.92D-07 DE=-1.81D-11 OVMax= 5.20D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421211692 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421211692 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 6.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Coeff: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.28D-07 DE=-3.41D-13 OVMax= 3.40D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421211693 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421211693 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 6.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.717D-02 0.580D-03 0.183D+00 0.184D+00 0.639D+00 Coeff: 0.455D-03-0.717D-02 0.580D-03 0.183D+00 0.184D+00 0.639D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=5.72D-08 DE=-1.14D-12 OVMax= 1.02D-07 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.3979D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906627552D+02 PE=-9.836241495927D+02 EE= 2.848162438842D+02 Leave Link 502 at Fri Oct 31 02:32:27 2008, MaxMem= 1009254400 cpu: 12.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:32:28 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.03D-03 Max=1.30D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.33D-04 Max=6.91D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.09D-04 Max=5.76D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.10D-04 Max=3.79D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.83D-05 Max=4.53D-04 LinEq1: Iter= 13 NonCon= 21 RMS=8.86D-06 Max=2.89D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.08D-06 Max=6.79D-05 LinEq1: Iter= 15 NonCon= 13 RMS=5.81D-07 Max=9.79D-06 LinEq1: Iter= 16 NonCon= 8 RMS=4.63D-07 Max=6.73D-06 LinEq1: Iter= 17 NonCon= 6 RMS=5.22D-08 Max=5.94D-07 LinEq1: Iter= 18 NonCon= 0 RMS=9.11D-09 Max=9.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.427123D-04 0.620945D+02 3 -0.809411D-03 -0.497565D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.440660D-04 0.634979D+02 3 -0.714585D-03 -0.479414D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.449054D-04 0.643209D+02 3 -0.652842D-03 -0.470629D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.462281D-04 0.655463D+02 3 -0.550692D-03 -0.461310D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.511600D-04 0.694234D+02 3 -0.100830D-03 -0.491126D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.557731D-04 0.722362D+02 3 0.491261D-03 -0.658889D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.624710D-04 0.752570D+02 3 0.211351D-02 -0.141851D-02 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.427123D-04-0.809411D-03 2-0.427123D-04 0.620945D+02-0.497565D-03 3-0.809411D-03-0.497565D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.440660D-04-0.714585D-03 2-0.440660D-04 0.634979D+02-0.479414D-03 3-0.714585D-03-0.479414D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.449054D-04-0.652842D-03 2-0.449054D-04 0.643209D+02-0.470629D-03 3-0.652842D-03-0.470629D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.462281D-04-0.550692D-03 2-0.462281D-04 0.655463D+02-0.461310D-03 3-0.550692D-03-0.461310D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.511600D-04-0.100830D-03 2-0.511600D-04 0.694234D+02-0.491126D-03 3-0.100830D-03-0.491126D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.557731D-04 0.491261D-03 2-0.557731D-04 0.722362D+02-0.658889D-03 3 0.491261D-03-0.658889D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.624710D-04 0.211351D-02 2-0.624710D-04 0.752570D+02-0.141851D-02 3 0.211351D-02-0.141851D-02 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:32:39 2008, MaxMem= 1009254400 cpu: 163.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040038 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040038 0.400529 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180103 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0008 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= -0.0022 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= -0.0022 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0017 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0047 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0007 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0086 YYYX= -0.0005 YYYZ= 0.0003 ZZZX= 0.0035 ZZZY= 0.0018 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0065 YYXZ= -0.0024 ZZXY= 0.0000 N-N= 2.038778217416D+02 E-N=-9.836241488629D+02 KE= 2.466906627552D+02 Exact polarizability: 67.196 0.000 62.095 -0.001 0.000 23.023 Approx polarizability: 110.529 0.000 106.620 0.001 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:32:39 2008, MaxMem= 1009254400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:32:39 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217513 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 Fri Oct 31 02:32:40 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:32:40 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:32:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:32:41 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421153207 DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421153207 IErMin= 1 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.53D-06 MaxDP=1.09D-04 OVMax= 9.27D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421210956 Delta-E= -0.000000057749 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421210956 IErMin= 2 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.107D+01 Coeff: -0.745D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.85D-05 DE=-5.77D-08 OVMax= 1.42D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421211761 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421211761 IErMin= 3 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.151D+00 0.864D+00 Coeff: -0.152D-01 0.151D+00 0.864D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.21D-06 DE=-8.05D-10 OVMax= 1.68D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421211780 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421211780 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03-0.792D-02 0.152D+00 0.857D+00 Coeff: -0.404D-03-0.792D-02 0.152D+00 0.857D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=4.91D-07 DE=-1.87D-11 OVMax= 5.20D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421211780 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421211780 IErMin= 4 ErrMin= 8.71D-08 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 8.46D-13 BMatP= 6.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Coeff: 0.104D-02-0.183D-01 0.247D-01 0.565D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.28D-07 DE=-5.68D-14 OVMax= 3.39D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421211781 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421211781 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 6.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.716D-02 0.573D-03 0.183D+00 0.184D+00 0.639D+00 Coeff: 0.454D-03-0.716D-02 0.573D-03 0.183D+00 0.184D+00 0.639D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=5.71D-08 DE=-1.02D-12 OVMax= 1.02D-07 SCF Done: E(RB+HF-LYP) = -248.239421212 A.U. after 6 cycles Convg = 0.3977D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906627581D+02 PE=-9.836241496142D+02 EE= 2.848162438930D+02 Leave Link 502 at Fri Oct 31 02:32:42 2008, MaxMem= 1009254400 cpu: 12.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:32:42 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.42D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.03D-03 Max=1.30D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.29D-04 Max=6.71D-03 LinEq1: Iter= 10 NonCon= 21 RMS=2.08D-04 Max=5.72D-03 LinEq1: Iter= 11 NonCon= 21 RMS=2.08D-04 Max=3.86D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.82D-05 Max=4.53D-04 LinEq1: Iter= 13 NonCon= 21 RMS=8.79D-06 Max=2.86D-04 LinEq1: Iter= 14 NonCon= 18 RMS=3.07D-06 Max=6.82D-05 LinEq1: Iter= 15 NonCon= 13 RMS=5.81D-07 Max=9.79D-06 LinEq1: Iter= 16 NonCon= 8 RMS=4.63D-07 Max=6.73D-06 LinEq1: Iter= 17 NonCon= 6 RMS=5.22D-08 Max=5.93D-07 LinEq1: Iter= 18 NonCon= 0 RMS=9.05D-09 Max=9.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671965D+02 2 -0.427141D-04 0.620945D+02 3 0.799851D-03 0.475517D-03 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.440676D-04 0.634979D+02 3 0.705920D-03 0.454815D-03 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.449068D-04 0.643209D+02 3 0.644770D-03 0.444390D-03 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.462290D-04 0.655463D+02 3 0.543618D-03 0.432388D-03 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.511568D-04 0.694234D+02 3 0.982983D-04 0.450754D-03 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.557621D-04 0.722362D+02 3 -0.487702D-03 0.604232D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827259D+02 2 -0.624333D-04 0.752570D+02 3 -0.209346D-02 0.132743D-02 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671965D+02-0.427141D-04 0.799851D-03 2-0.427141D-04 0.620945D+02 0.475517D-03 3 0.799851D-03 0.475517D-03 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.440676D-04 0.705920D-03 2-0.440676D-04 0.634979D+02 0.454815D-03 3 0.705920D-03 0.454815D-03 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.449068D-04 0.644770D-03 2-0.449068D-04 0.643209D+02 0.444390D-03 3 0.644770D-03 0.444390D-03 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.462290D-04 0.543618D-03 2-0.462290D-04 0.655463D+02 0.432388D-03 3 0.543618D-03 0.432388D-03 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.511568D-04 0.982983D-04 2-0.511568D-04 0.694234D+02 0.450754D-03 3 0.982983D-04 0.450754D-03 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.557621D-04-0.487702D-03 2-0.557621D-04 0.722362D+02 0.604232D-03 3-0.487702D-03 0.604232D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827259D+02-0.624333D-04-0.209346D-02 2-0.624333D-04 0.752570D+02 0.132743D-02 3-0.209346D-02 0.132743D-02 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:32:52 2008, MaxMem= 1009254400 cpu: 160.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040038 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168209 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040038 0.400529 -0.052755 -0.002109 5.168209 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324410 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324410 -0.001722 -0.001722 0.488541 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180103 7 H 0.235848 8 C -0.168844 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0008 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0022 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0022 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0017 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0047 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0007 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= 0.0084 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= -0.0035 ZZZY= -0.0018 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0065 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 2.038778217513D+02 E-N=-9.836241488846D+02 KE= 2.466906627581D+02 Exact polarizability: 67.196 0.000 62.095 0.001 0.000 23.023 Approx polarizability: 110.529 0.000 106.620 -0.001 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:32:53 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 10 IXYZ=3 IStep= 2. Leave Link 106 at Fri Oct 31 02:32:53 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778221817 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 Fri Oct 31 02:32:54 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:32:54 2008, MaxMem= 1009254400 cpu: 5.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:32:54 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:32:55 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421121900 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421121900 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=9.15D-05 OVMax= 4.82D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421154782 Delta-E= -0.000000032882 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421154782 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.104D+01 Coeff: -0.447D-01 0.104D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.06D-05 DE=-3.29D-08 OVMax= 8.29D-06 Cycle 3 Pass 1 IDiag 1: E= -248.239421154820 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421154820 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.583D+00 0.449D+00 Coeff: -0.324D-01 0.583D+00 0.449D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=5.53D-06 DE=-3.72D-11 OVMax= 9.73D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421155072 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421155072 IErMin= 4 ErrMin= 7.52D-07 ErrMax= 7.52D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.889D-01 0.231D+00 0.687D+00 Coeff: -0.709D-02 0.889D-01 0.231D+00 0.687D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.09D-06 DE=-2.53D-10 OVMax= 2.36D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421155093 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421155093 IErMin= 5 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 8.23D-13 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.303D-01 0.104D+00 0.345D+00 0.523D+00 Coeff: -0.277D-02 0.303D-01 0.104D+00 0.345D+00 0.523D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.72D-07 DE=-2.10D-11 OVMax= 4.53D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421155094 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421155094 IErMin= 6 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 5.96D-14 BMatP= 8.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-04-0.379D-02 0.606D-02 0.347D-01 0.224D+00 0.739D+00 Coeff: 0.982D-04-0.379D-02 0.606D-02 0.347D-01 0.224D+00 0.739D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=6.08D-08 DE=-8.53D-13 OVMax= 8.33D-08 SCF Done: E(RB+HF-LYP) = -248.239421155 A.U. after 6 cycles Convg = 0.4548D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906629203D+02 PE=-9.836241499240D+02 EE= 2.848162436670D+02 Leave Link 502 at Fri Oct 31 02:32:56 2008, MaxMem= 1009254400 cpu: 12.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:32:56 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.02D-03 Max=1.33D-02 LinEq1: Iter= 9 NonCon= 21 RMS=7.00D-04 Max=2.09D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-04 Max=3.56D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.71D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.35D-05 Max=2.72D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.31D-05 Max=3.77D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.30D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.53D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.28D-08 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.15D-08 Max=9.49D-07 LinEq1: Iter= 18 NonCon= 1 RMS=7.22D-09 Max=1.05D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.03D-09 Max=4.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.253337D-02 0.620945D+02 3 -0.477867D-05 -0.110241D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.252686D-02 0.634979D+02 3 -0.433165D-05 -0.122995D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.252150D-02 0.643209D+02 3 -0.403494D-05 -0.131193D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.251136D-02 0.655463D+02 3 -0.353593D-05 -0.144609D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.246186D-02 0.694234D+02 3 -0.126485D-05 -0.201855D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.240768D-02 0.722362D+02 3 0.178066D-05 -0.273277D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827258D+02 2 -0.232846D-02 0.752570D+02 3 0.100311D-04 -0.455383D-04 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.253337D-02-0.477867D-05 2-0.253337D-02 0.620945D+02-0.110241D-04 3-0.477867D-05-0.110241D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.252686D-02-0.433165D-05 2-0.252686D-02 0.634979D+02-0.122995D-04 3-0.433165D-05-0.122995D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.252150D-02-0.403494D-05 2-0.252150D-02 0.643209D+02-0.131193D-04 3-0.403494D-05-0.131193D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.251136D-02-0.353593D-05 2-0.251136D-02 0.655463D+02-0.144609D-04 3-0.353593D-05-0.144609D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.246186D-02-0.126485D-05 2-0.246186D-02 0.694234D+02-0.201855D-04 3-0.126485D-05-0.201855D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.240768D-02 0.178066D-05 2-0.240768D-02 0.722362D+02-0.273277D-04 3 0.178066D-05-0.273277D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02-0.232846D-02 0.100311D-04 2-0.232846D-02 0.752570D+02-0.455383D-04 3 0.100311D-04-0.455383D-04 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:33:07 2008, MaxMem= 1009254400 cpu: 165.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21579 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26757 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522514 0.522503 -0.044057 -0.033015 -0.044070 2 C 0.522514 5.408118 -0.228930 0.400535 0.335295 -0.040045 3 C 0.522503 -0.228930 5.408046 -0.040030 0.008797 0.400523 4 C -0.044057 0.400535 -0.040030 5.168247 -0.061137 -0.052755 5 H -0.033015 0.335295 0.008797 -0.061137 0.508016 -0.002111 6 C -0.044070 -0.040045 0.400523 -0.052755 -0.002111 5.168173 7 H -0.033013 0.008795 0.335309 -0.002108 0.000041 -0.061137 8 C -0.036461 -0.097980 -0.097924 0.533138 0.004770 0.533187 9 H 0.003455 -0.011764 0.001724 0.298350 0.003576 0.004900 10 H 0.003454 0.001723 -0.011765 0.004898 0.000006 0.298378 11 H -0.000298 0.003752 0.003744 -0.024976 -0.000083 -0.024940 7 8 9 10 11 1 N -0.033013 -0.036461 0.003455 0.003454 -0.000298 2 C 0.008795 -0.097980 -0.011764 0.001723 0.003752 3 C 0.335309 -0.097924 0.001724 -0.011765 0.003744 4 C -0.002108 0.533138 0.298350 0.004898 -0.024976 5 H 0.000041 0.004770 0.003576 0.000006 -0.000083 6 C -0.061137 0.533187 0.004900 0.298378 -0.024940 7 H 0.508000 0.004760 0.000006 0.003575 -0.000082 8 C 0.004760 5.029664 -0.014370 -0.014351 0.324410 9 H 0.000006 -0.014370 0.489251 -0.000077 -0.001729 10 H 0.003575 -0.014351 -0.000077 0.489186 -0.001715 11 H -0.000082 0.324410 -0.001729 -0.001715 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302015 3 C -0.301996 4 C -0.180105 5 H 0.235844 6 C -0.180104 7 H 0.235854 8 C -0.168843 9 H 0.226678 10 H 0.226688 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066171 3 C -0.066143 4 C 0.046573 5 H 0.000000 6 C 0.046584 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -19.1913 ZZZ= 0.0000 XYY= 0.0052 XXY= 1.9540 XXZ= 0.0000 XZZ= -0.0008 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0046 XXXZ= -0.0001 YYYX= -0.0141 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0017 N-N= 2.038778221817D+02 E-N=-9.836241499148D+02 KE= 2.466906629203D+02 Exact polarizability: 67.196 -0.003 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 -0.004 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:33:08 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=1 IStep= 1. Leave Link 106 at Fri Oct 31 02:33:08 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778221088 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 Fri Oct 31 02:33:08 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:33:09 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:33:09 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:33:09 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421122086 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421122086 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=9.15D-05 OVMax= 4.82D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421154968 Delta-E= -0.000000032882 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421154968 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.104D+01 Coeff: -0.447D-01 0.104D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.06D-05 DE=-3.29D-08 OVMax= 8.29D-06 Cycle 3 Pass 1 IDiag 1: E= -248.239421155006 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421155006 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.583D+00 0.449D+00 Coeff: -0.324D-01 0.583D+00 0.449D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=5.53D-06 DE=-3.79D-11 OVMax= 9.73D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421155259 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421155259 IErMin= 4 ErrMin= 7.52D-07 ErrMax= 7.52D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.889D-01 0.232D+00 0.687D+00 Coeff: -0.709D-02 0.889D-01 0.232D+00 0.687D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.09D-06 DE=-2.53D-10 OVMax= 2.36D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239421155280 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421155280 IErMin= 5 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 8.23D-13 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.303D-01 0.104D+00 0.345D+00 0.523D+00 Coeff: -0.277D-02 0.303D-01 0.104D+00 0.345D+00 0.523D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.72D-07 DE=-2.14D-11 OVMax= 4.53D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421155281 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421155281 IErMin= 6 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 5.96D-14 BMatP= 8.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-04-0.379D-02 0.606D-02 0.347D-01 0.224D+00 0.739D+00 Coeff: 0.981D-04-0.379D-02 0.606D-02 0.347D-01 0.224D+00 0.739D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=6.08D-08 DE=-6.82D-13 OVMax= 8.34D-08 SCF Done: E(RB+HF-LYP) = -248.239421155 A.U. after 6 cycles Convg = 0.4550D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906629002D+02 PE=-9.836241497645D+02 EE= 2.848162436002D+02 Leave Link 502 at Fri Oct 31 02:33:11 2008, MaxMem= 1009254400 cpu: 13.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:33:11 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.01D-03 Max=1.33D-02 LinEq1: Iter= 9 NonCon= 21 RMS=5.84D-04 Max=1.75D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.24D-04 Max=3.50D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.71D-05 Max=5.78D-04 LinEq1: Iter= 12 NonCon= 21 RMS=1.35D-05 Max=2.72D-04 LinEq1: Iter= 13 NonCon= 20 RMS=1.30D-05 Max=3.75D-04 LinEq1: Iter= 14 NonCon= 19 RMS=6.29D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 11 RMS=9.54D-07 Max=1.37D-05 LinEq1: Iter= 16 NonCon= 9 RMS=9.59D-08 Max=2.73D-06 LinEq1: Iter= 17 NonCon= 3 RMS=3.14D-08 Max=9.13D-07 LinEq1: Iter= 18 NonCon= 1 RMS=7.38D-09 Max=1.25D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.33D-09 Max=4.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 0.243846D-02 0.620945D+02 3 -0.478104D-05 -0.110244D-04 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 0.242886D-02 0.634979D+02 3 -0.433385D-05 -0.122998D-04 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 0.242159D-02 0.643209D+02 3 -0.403705D-05 -0.131196D-04 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 0.240848D-02 0.655463D+02 3 -0.353789D-05 -0.144613D-04 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 0.234819D-02 0.694234D+02 3 -0.126650D-05 -0.201863D-04 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 0.228434D-02 0.722362D+02 3 0.177854D-05 -0.273291D-04 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827258D+02 2 0.219209D-02 0.752570D+02 3 0.100259D-04 -0.455421D-04 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02 0.243846D-02-0.478104D-05 2 0.243846D-02 0.620945D+02-0.110244D-04 3-0.478104D-05-0.110244D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.242886D-02-0.433385D-05 2 0.242886D-02 0.634979D+02-0.122998D-04 3-0.433385D-05-0.122998D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02 0.242159D-02-0.403705D-05 2 0.242159D-02 0.643209D+02-0.131196D-04 3-0.403705D-05-0.131196D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02 0.240848D-02-0.353789D-05 2 0.240848D-02 0.655463D+02-0.144613D-04 3-0.353789D-05-0.144613D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02 0.234819D-02-0.126650D-05 2 0.234819D-02 0.694234D+02-0.201863D-04 3-0.126650D-05-0.201863D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02 0.228434D-02 0.177854D-05 2 0.228434D-02 0.722362D+02-0.273291D-04 3 0.177854D-05-0.273291D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02 0.219209D-02 0.100259D-04 2 0.219209D-02 0.752570D+02-0.455421D-04 3 0.100259D-04-0.455421D-04 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:33:22 2008, MaxMem= 1009254400 cpu: 164.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21579 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26757 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522503 0.522514 -0.044070 -0.033013 -0.044057 2 C 0.522503 5.408047 -0.228930 0.400524 0.335309 -0.040030 3 C 0.522514 -0.228930 5.408118 -0.040045 0.008795 0.400535 4 C -0.044070 0.400524 -0.040045 5.168173 -0.061137 -0.052755 5 H -0.033013 0.335309 0.008795 -0.061137 0.507999 -0.002108 6 C -0.044057 -0.040030 0.400535 -0.052755 -0.002108 5.168247 7 H -0.033015 0.008797 0.335295 -0.002111 0.000041 -0.061137 8 C -0.036461 -0.097924 -0.097980 0.533187 0.004760 0.533138 9 H 0.003454 -0.011765 0.001723 0.298378 0.003575 0.004898 10 H 0.003455 0.001724 -0.011764 0.004900 0.000006 0.298351 11 H -0.000298 0.003744 0.003752 -0.024940 -0.000082 -0.024976 7 8 9 10 11 1 N -0.033015 -0.036461 0.003454 0.003455 -0.000298 2 C 0.008797 -0.097924 -0.011765 0.001724 0.003744 3 C 0.335295 -0.097980 0.001723 -0.011764 0.003752 4 C -0.002111 0.533187 0.298378 0.004900 -0.024940 5 H 0.000041 0.004760 0.003575 0.000006 -0.000082 6 C -0.061137 0.533138 0.004898 0.298351 -0.024976 7 H 0.508017 0.004770 0.000006 0.003576 -0.000083 8 C 0.004770 5.029664 -0.014351 -0.014370 0.324410 9 H 0.000006 -0.014351 0.489187 -0.000077 -0.001715 10 H 0.003576 -0.014370 -0.000077 0.489251 -0.001729 11 H -0.000083 0.324410 -0.001715 -0.001729 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.301997 3 C -0.302014 4 C -0.180104 5 H 0.235854 6 C -0.180105 7 H 0.235843 8 C -0.168843 9 H 0.226688 10 H 0.226678 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066143 3 C -0.066171 4 C 0.046584 5 H 0.000000 6 C 0.046573 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -2.6782 Z= 0.0000 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= 0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= 0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -19.1913 ZZZ= 0.0000 XYY= -0.0056 XXY= 1.9540 XXZ= 0.0000 XZZ= 0.0008 YZZ= 1.3351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= -0.0044 XXXZ= -0.0001 YYYX= 0.0131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0017 N-N= 2.038778221088D+02 E-N=-9.836241497539D+02 KE= 2.466906629002D+02 Exact polarizability: 67.196 0.002 62.095 0.000 0.000 23.023 Approx polarizability: 110.529 0.004 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:33:22 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=1 IStep= 2. Leave Link 106 at Fri Oct 31 02:33:23 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8825170217 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 Fri Oct 31 02:33:23 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:33:24 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:33:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:33:24 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420418270 DIIS: error= 3.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420418270 IErMin= 1 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.09D-04 OVMax= 1.76D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420531155 Delta-E= -0.000000112886 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420531155 IErMin= 1 ErrMin= 3.12D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00 0.661D+00 Coeff: 0.339D+00 0.661D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=1.62D-04 DE=-1.13D-07 OVMax= 1.99D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420551709 Delta-E= -0.000000020553 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420551709 IErMin= 3 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01 0.426D+00 0.550D+00 Coeff: 0.242D-01 0.426D+00 0.550D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=6.31D-05 DE=-2.06D-08 OVMax= 9.84D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420577704 Delta-E= -0.000000025995 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420577704 IErMin= 4 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-02 0.253D+00 0.359D+00 0.385D+00 Coeff: 0.367D-02 0.253D+00 0.359D+00 0.385D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=1.49D-05 DE=-2.60D-08 OVMax= 1.61D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420579740 Delta-E= -0.000000002036 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420579740 IErMin= 5 ErrMin= 6.70D-07 ErrMax= 6.70D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.487D-01 0.789D-01 0.134D+00 0.740D+00 Coeff: -0.147D-02 0.487D-01 0.789D-01 0.134D+00 0.740D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.40D-06 DE=-2.04D-09 OVMax= 1.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420579762 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420579762 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.349D-02 0.103D-01 0.331D-01 0.368D+00 0.587D+00 Coeff: -0.116D-02 0.349D-02 0.103D-01 0.331D-01 0.368D+00 0.587D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=7.95D-07 DE=-2.26D-11 OVMax= 9.85D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420579768 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420579768 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 5.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-03-0.152D-03 0.236D-02 0.124D-01 0.170D+00 0.321D+00 Coeff-Com: 0.495D+00 Coeff: -0.557D-03-0.152D-03 0.236D-02 0.124D-01 0.170D+00 0.321D+00 Coeff: 0.495D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.71D-07 DE=-5.80D-12 OVMax= 3.48D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420579768 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420579768 IErMin= 8 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 3.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04-0.455D-03-0.540D-03-0.107D-03 0.739D-02 0.356D-01 Coeff-Com: 0.172D+00 0.786D+00 Coeff: -0.132D-04-0.455D-03-0.540D-03-0.107D-03 0.739D-02 0.356D-01 Coeff: 0.172D+00 0.786D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=3.43D-08 DE=-3.41D-13 OVMax= 5.38D-08 SCF Done: E(RB+HF-LYP) = -248.239420580 A.U. after 8 cycles Convg = 0.2241D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466919552393D+02 PE=-9.836345259418D+02 EE= 2.848206331010D+02 Leave Link 502 at Fri Oct 31 02:33:26 2008, MaxMem= 1009254400 cpu: 15.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:33:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.84D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.95D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.39D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.85D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.48D-04 Max=2.06D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.46D-04 Max=4.11D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.61D-05 Max=5.68D-04 LinEq1: Iter= 12 NonCon= 21 RMS=8.81D-06 Max=2.61D-04 LinEq1: Iter= 13 NonCon= 19 RMS=3.68D-06 Max=1.04D-04 LinEq1: Iter= 14 NonCon= 14 RMS=6.20D-07 Max=9.07D-06 LinEq1: Iter= 15 NonCon= 10 RMS=2.60D-07 Max=5.49D-06 LinEq1: Iter= 16 NonCon= 8 RMS=8.61D-08 Max=2.00D-06 LinEq1: Iter= 17 NonCon= 3 RMS=3.01D-08 Max=9.74D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.35D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671952D+02 2 -0.475781D-04 0.620750D+02 3 -0.477952D-05 -0.110295D-04 0.230223D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687642D+02 2 -0.491309D-04 0.634780D+02 3 -0.433247D-05 -0.123051D-04 0.232755D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696899D+02 2 -0.500847D-04 0.643007D+02 3 -0.403574D-05 -0.131249D-04 0.234277D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710771D+02 2 -0.515735D-04 0.655258D+02 3 -0.353668D-05 -0.144667D-04 0.236624D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755568D+02 2 -0.569807D-04 0.694019D+02 3 -0.126545D-05 -0.201919D-04 0.245401D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789285D+02 2 -0.618281D-04 0.722141D+02 3 0.177992D-05 -0.273349D-04 0.255150D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827261D+02 2 -0.683498D-04 0.752342D+02 3 0.100310D-04 -0.455498D-04 0.278943D+02 Isotropic polarizability for W= 0.154452 61.95 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671952D+02-0.475781D-04-0.477952D-05 2-0.475781D-04 0.620750D+02-0.110295D-04 3-0.477952D-05-0.110295D-04 0.230223D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687642D+02-0.491309D-04-0.433247D-05 2-0.491309D-04 0.634780D+02-0.123051D-04 3-0.433247D-05-0.123051D-04 0.232755D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696899D+02-0.500847D-04-0.403574D-05 2-0.500847D-04 0.643007D+02-0.131249D-04 3-0.403574D-05-0.131249D-04 0.234277D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710771D+02-0.515735D-04-0.353668D-05 2-0.515735D-04 0.655258D+02-0.144667D-04 3-0.353668D-05-0.144667D-04 0.236624D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755568D+02-0.569807D-04-0.126545D-05 2-0.569807D-04 0.694019D+02-0.201919D-04 3-0.126545D-05-0.201919D-04 0.245401D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789285D+02-0.618281D-04 0.177992D-05 2-0.618281D-04 0.722141D+02-0.273349D-04 3 0.177992D-05-0.273349D-04 0.255150D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827261D+02-0.683498D-04 0.100310D-04 2-0.683498D-04 0.752342D+02-0.455498D-04 3 0.100310D-04-0.455498D-04 0.278943D+02 Leave Link 1002 at Fri Oct 31 02:33:37 2008, MaxMem= 1009254400 cpu: 158.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33827 -10.23615 -10.23614 -10.22458 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95218 -0.81307 -0.77166 -0.63804 Alpha occ. eigenvalues -- -0.63632 -0.53607 -0.48698 -0.48102 -0.44158 Alpha occ. eigenvalues -- -0.41223 -0.40105 -0.37452 -0.29403 -0.27346 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03703 -0.02601 0.11968 0.13671 0.14365 Alpha virt. eigenvalues -- 0.14800 0.17342 0.17601 0.21018 0.23339 Alpha virt. eigenvalues -- 0.26759 0.26826 0.28956 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35213 0.36088 0.37813 0.40562 0.41501 Alpha virt. eigenvalues -- 0.43795 0.43816 0.45210 0.48558 0.50325 Alpha virt. eigenvalues -- 0.56570 0.61637 0.63988 0.66331 0.67002 Alpha virt. eigenvalues -- 0.70495 0.71336 0.90013 1.05049 1.06389 Alpha virt. eigenvalues -- 1.07293 1.09287 1.14306 1.18970 1.20963 Alpha virt. eigenvalues -- 1.36772 1.44151 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164352 0.522515 0.522515 -0.044067 -0.033014 -0.044067 2 C 0.522515 5.408020 -0.228942 0.400566 0.335317 -0.040021 3 C 0.522515 -0.228942 5.408020 -0.040021 0.008797 0.400566 4 C -0.044067 0.400566 -0.040021 5.168146 -0.061152 -0.052785 5 H -0.033014 0.335317 0.008797 -0.061152 0.508008 -0.002112 6 C -0.044067 -0.040021 0.400566 -0.052785 -0.002112 5.168146 7 H -0.033014 0.008797 0.335317 -0.002112 0.000041 -0.061152 8 C -0.036456 -0.097966 -0.097966 0.533158 0.004771 0.533158 9 H 0.003454 -0.011752 0.001724 0.298368 0.003575 0.004898 10 H 0.003454 0.001724 -0.011752 0.004898 0.000006 0.298368 11 H -0.000297 0.003748 0.003748 -0.024938 -0.000082 -0.024938 7 8 9 10 11 1 N -0.033014 -0.036456 0.003454 0.003454 -0.000297 2 C 0.008797 -0.097966 -0.011752 0.001724 0.003748 3 C 0.335317 -0.097966 0.001724 -0.011752 0.003748 4 C -0.002112 0.533158 0.298368 0.004898 -0.024938 5 H 0.000041 0.004771 0.003575 0.000006 -0.000082 6 C -0.061152 0.533158 0.004898 0.298368 -0.024938 7 H 0.508009 0.004771 0.000006 0.003575 -0.000082 8 C 0.004771 5.030098 -0.014371 -0.014370 0.324495 9 H 0.000006 -0.014371 0.489231 -0.000077 -0.001712 10 H 0.003575 -0.014370 -0.000077 0.489231 -0.001712 11 H -0.000082 0.324495 -0.001712 -0.001712 0.487941 Mulliken atomic charges: 1 1 N -0.025373 2 C -0.302007 3 C -0.302006 4 C -0.180060 5 H 0.235845 6 C -0.180060 7 H 0.235844 8 C -0.169323 9 H 0.226655 10 H 0.226656 11 H 0.233830 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025373 2 C -0.066162 3 C -0.066162 4 C 0.046595 5 H 0.000000 6 C 0.046596 7 H 0.000000 8 C 0.064507 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6787 Z= 0.0000 Tot= 2.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4115 YY= -36.8063 ZZ= -38.1986 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0607 YY= -2.3342 ZZ= -3.7265 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1966 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9511 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3319 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4683 YYYY= -286.2054 ZZZZ= -42.0080 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6774 XXZZ= -59.4234 YYZZ= -57.7459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038825170217D+02 E-N=-9.836345271076D+02 KE= 2.466919552393D+02 Exact polarizability: 67.195 0.000 62.075 0.000 0.000 23.022 Approx polarizability: 110.527 0.000 106.598 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:33:37 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=2 IStep= 1. Leave Link 106 at Fri Oct 31 02:33:38 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8731358651 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 Fri Oct 31 02:33:38 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:33:38 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:33:39 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:33:39 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239420481203 DIIS: error= 3.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420481203 IErMin= 1 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.08D-04 OVMax= 1.76D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420593939 Delta-E= -0.000000112736 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420593939 IErMin= 1 ErrMin= 3.10D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00 0.661D+00 Coeff: 0.339D+00 0.661D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=1.62D-04 DE=-1.13D-07 OVMax= 1.99D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420614312 Delta-E= -0.000000020373 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420614312 IErMin= 3 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01 0.427D+00 0.549D+00 Coeff: 0.241D-01 0.427D+00 0.549D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=6.31D-05 DE=-2.04D-08 OVMax= 9.84D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420640284 Delta-E= -0.000000025972 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420640284 IErMin= 4 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-02 0.253D+00 0.358D+00 0.385D+00 Coeff: 0.357D-02 0.253D+00 0.358D+00 0.385D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.38D-07 MaxDP=1.49D-05 DE=-2.60D-08 OVMax= 1.61D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420642317 Delta-E= -0.000000002033 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420642317 IErMin= 5 ErrMin= 6.70D-07 ErrMax= 6.70D-07 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.489D-01 0.790D-01 0.134D+00 0.740D+00 Coeff: -0.148D-02 0.489D-01 0.790D-01 0.134D+00 0.740D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.39D-06 DE=-2.03D-09 OVMax= 1.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420642339 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420642339 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.350D-02 0.103D-01 0.330D-01 0.367D+00 0.587D+00 Coeff: -0.116D-02 0.350D-02 0.103D-01 0.330D-01 0.367D+00 0.587D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=7.92D-07 DE=-2.20D-11 OVMax= 9.81D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420642345 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420642345 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 3.30D-13 BMatP= 5.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-03-0.153D-03 0.235D-02 0.123D-01 0.170D+00 0.321D+00 Coeff-Com: 0.495D+00 Coeff: -0.556D-03-0.153D-03 0.235D-02 0.123D-01 0.170D+00 0.321D+00 Coeff: 0.495D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.70D-07 DE=-6.08D-12 OVMax= 3.47D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420642346 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420642346 IErMin= 8 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 3.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04-0.455D-03-0.541D-03-0.109D-03 0.741D-02 0.357D-01 Coeff-Com: 0.173D+00 0.785D+00 Coeff: -0.130D-04-0.455D-03-0.541D-03-0.109D-03 0.741D-02 0.357D-01 Coeff: 0.173D+00 0.785D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=3.44D-08 DE=-3.98D-13 OVMax= 5.40D-08 SCF Done: E(RB+HF-LYP) = -248.239420642 A.U. after 8 cycles Convg = 0.2242D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466893749314D+02 PE=-9.836137912820D+02 EE= 2.848118598432D+02 Leave Link 502 at Fri Oct 31 02:33:41 2008, MaxMem= 1009254400 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:33:41 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.81D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.37D-02 Max=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.43D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.87D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-04 Max=2.06D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.46D-04 Max=4.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=4.66D-05 Max=5.71D-04 LinEq1: Iter= 12 NonCon= 21 RMS=8.88D-06 Max=2.62D-04 LinEq1: Iter= 13 NonCon= 19 RMS=3.70D-06 Max=1.05D-04 LinEq1: Iter= 14 NonCon= 14 RMS=6.22D-07 Max=9.07D-06 LinEq1: Iter= 15 NonCon= 10 RMS=2.59D-07 Max=5.48D-06 LinEq1: Iter= 16 NonCon= 8 RMS=8.64D-08 Max=1.94D-06 LinEq1: Iter= 17 NonCon= 3 RMS=3.01D-08 Max=9.77D-07 LinEq1: Iter= 18 NonCon= 0 RMS=5.39D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 18 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671977D+02 2 -0.473323D-04 0.621141D+02 3 -0.478015D-05 -0.110190D-04 0.230245D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687665D+02 2 -0.488768D-04 0.635179D+02 3 -0.433304D-05 -0.122943D-04 0.232778D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696921D+02 2 -0.498257D-04 0.643411D+02 3 -0.403627D-05 -0.131139D-04 0.234300D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710791D+02 2 -0.513072D-04 0.655668D+02 3 -0.353716D-05 -0.144555D-04 0.236648D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755581D+02 2 -0.566907D-04 0.694449D+02 3 -0.126583D-05 -0.201799D-04 0.245428D+02 Isotropic polarizability for W= 0.123144 56.52 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789290D+02 2 -0.615200D-04 0.722584D+02 3 0.177916D-05 -0.273219D-04 0.255179D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827256D+02 2 -0.680206D-04 0.752799D+02 3 0.100262D-04 -0.455308D-04 0.278973D+02 Isotropic polarizability for W= 0.154452 61.97 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671977D+02-0.473323D-04-0.478015D-05 2-0.473323D-04 0.621141D+02-0.110190D-04 3-0.478015D-05-0.110190D-04 0.230245D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687665D+02-0.488768D-04-0.433304D-05 2-0.488768D-04 0.635179D+02-0.122943D-04 3-0.433304D-05-0.122943D-04 0.232778D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696921D+02-0.498257D-04-0.403627D-05 2-0.498257D-04 0.643411D+02-0.131139D-04 3-0.403627D-05-0.131139D-04 0.234300D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710791D+02-0.513072D-04-0.353716D-05 2-0.513072D-04 0.655668D+02-0.144555D-04 3-0.353716D-05-0.144555D-04 0.236648D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755581D+02-0.566907D-04-0.126583D-05 2-0.566907D-04 0.694449D+02-0.201799D-04 3-0.126583D-05-0.201799D-04 0.245428D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789290D+02-0.615200D-04 0.177916D-05 2-0.615200D-04 0.722584D+02-0.273219D-04 3 0.177916D-05-0.273219D-04 0.255179D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827256D+02-0.680206D-04 0.100262D-04 2-0.680206D-04 0.752799D+02-0.455308D-04 3 0.100262D-04-0.455308D-04 0.278973D+02 Leave Link 1002 at Fri Oct 31 02:33:51 2008, MaxMem= 1009254400 cpu: 158.7 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23617 -10.23616 -10.22476 -10.21583 Alpha occ. eigenvalues -- -10.21580 -0.95220 -0.81303 -0.77168 -0.63805 Alpha occ. eigenvalues -- -0.63620 -0.53594 -0.48699 -0.48101 -0.44160 Alpha occ. eigenvalues -- -0.41205 -0.40107 -0.37453 -0.29404 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13638 0.14361 Alpha virt. eigenvalues -- 0.14799 0.17338 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26757 0.26785 0.28955 0.31170 0.34555 Alpha virt. eigenvalues -- 0.35211 0.36087 0.37819 0.40560 0.41501 Alpha virt. eigenvalues -- 0.43793 0.43815 0.45228 0.48556 0.50343 Alpha virt. eigenvalues -- 0.56569 0.61636 0.63994 0.66330 0.66998 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.04985 1.06388 Alpha virt. eigenvalues -- 1.07298 1.09284 1.14241 1.18969 1.20926 Alpha virt. eigenvalues -- 1.36772 1.44126 1.66472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164380 0.522502 0.522502 -0.044060 -0.033014 -0.044060 2 C 0.522502 5.408145 -0.228918 0.400493 0.335287 -0.040054 3 C 0.522502 -0.228918 5.408145 -0.040054 0.008794 0.400493 4 C -0.044060 0.400493 -0.040054 5.168273 -0.061121 -0.052725 5 H -0.033014 0.335287 0.008794 -0.061121 0.508007 -0.002107 6 C -0.044060 -0.040054 0.400493 -0.052725 -0.002107 5.168273 7 H -0.033014 0.008794 0.335287 -0.002107 0.000041 -0.061121 8 C -0.036466 -0.097938 -0.097939 0.533167 0.004759 0.533167 9 H 0.003455 -0.011777 0.001723 0.298360 0.003576 0.004899 10 H 0.003455 0.001723 -0.011777 0.004899 0.000006 0.298360 11 H -0.000299 0.003747 0.003747 -0.024977 -0.000082 -0.024977 7 8 9 10 11 1 N -0.033014 -0.036466 0.003455 0.003455 -0.000299 2 C 0.008794 -0.097938 -0.011777 0.001723 0.003747 3 C 0.335287 -0.097939 0.001723 -0.011777 0.003747 4 C -0.002107 0.533167 0.298360 0.004899 -0.024977 5 H 0.000041 0.004759 0.003576 0.000006 -0.000082 6 C -0.061121 0.533167 0.004899 0.298360 -0.024977 7 H 0.508008 0.004759 0.000006 0.003576 -0.000082 8 C 0.004759 5.029234 -0.014351 -0.014351 0.324326 9 H 0.000006 -0.014351 0.489207 -0.000077 -0.001732 10 H 0.003576 -0.014351 -0.000077 0.489207 -0.001732 11 H -0.000082 0.324326 -0.001732 -0.001732 0.489139 Mulliken atomic charges: 1 1 N -0.025379 2 C -0.302005 3 C -0.302004 4 C -0.180148 5 H 0.235853 6 C -0.180148 7 H 0.235853 8 C -0.168367 9 H 0.226710 10 H 0.226710 11 H 0.232924 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025379 2 C -0.066151 3 C -0.066151 4 C 0.046562 5 H 0.000000 6 C 0.046562 7 H 0.000000 8 C 0.064558 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6777 Z= 0.0000 Tot= 2.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4119 YY= -36.8085 ZZ= -38.2005 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0617 YY= -2.3348 ZZ= -3.7269 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1860 ZZZ= 0.0000 XYY= -0.0002 XXY= 1.9568 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3384 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4609 YYYY= -286.2636 ZZZZ= -42.0100 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6938 XXZZ= -59.4237 YYZZ= -57.7661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038731358651D+02 E-N=-9.836137901178D+02 KE= 2.466893749314D+02 Exact polarizability: 67.198 0.000 62.114 0.000 0.000 23.024 Approx polarizability: 110.532 0.000 106.642 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:33:52 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=2 IStep= 2. Leave Link 106 at Fri Oct 31 02:33:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217523 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 Fri Oct 31 02:33:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:33:53 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:33:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:33:53 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421152743 DIIS: error= 2.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421152743 IErMin= 1 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=1.06D-04 OVMax= 1.35D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421210158 Delta-E= -0.000000057415 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421210158 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-01 0.107D+01 Coeff: -0.727D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.86D-05 DE=-5.74D-08 OVMax= 2.08D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421211022 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421211022 IErMin= 3 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.170D+00 0.847D+00 Coeff: -0.176D-01 0.170D+00 0.847D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.04D-06 DE=-8.65D-10 OVMax= 1.84D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421211047 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421211047 IErMin= 4 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.982D-02 0.119D+00 0.891D+00 Coeff: -0.278D-03-0.982D-02 0.119D+00 0.891D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=5.60D-07 DE=-2.47D-11 OVMax= 6.21D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421211047 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421211047 IErMin= 4 ErrMin= 1.08D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 9.51D-13 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.183D-01 0.206D-01 0.595D+00 0.402D+00 Coeff: 0.102D-02-0.183D-01 0.206D-01 0.595D+00 0.402D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.79D-07 DE=-2.27D-13 OVMax= 4.29D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421211048 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421211048 IErMin= 6 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.645D-02-0.159D-02 0.160D+00 0.162D+00 0.686D+00 Coeff: 0.418D-03-0.645D-02-0.159D-02 0.160D+00 0.162D+00 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=4.06D-08 DE=-5.12D-13 OVMax= 1.03D-07 SCF Done: E(RB+HF-LYP) = -248.239421211 A.U. after 6 cycles Convg = 0.4020D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906627790D+02 PE=-9.836241496293D+02 EE= 2.848162438869D+02 Leave Link 502 at Fri Oct 31 02:33:55 2008, MaxMem= 1009254400 cpu: 12.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:33:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.95D-04 Max=1.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.71D-04 Max=3.49D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.72D-04 Max=4.72D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.61D-04 Max=4.78D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.64D-05 Max=4.44D-04 LinEq1: Iter= 13 NonCon= 19 RMS=5.03D-06 Max=7.99D-05 LinEq1: Iter= 14 NonCon= 15 RMS=6.32D-07 Max=1.13D-05 LinEq1: Iter= 15 NonCon= 12 RMS=3.00D-07 Max=1.00D-05 LinEq1: Iter= 16 NonCon= 8 RMS=1.16D-07 Max=2.28D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.60D-08 Max=1.09D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.07D-08 Max=1.51D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.69D-09 Max=1.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.474576D-04 0.620945D+02 3 -0.479177D-05 -0.152709D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.490065D-04 0.634979D+02 3 -0.434399D-05 -0.147463D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499579D-04 0.643209D+02 3 -0.404677D-05 -0.144139D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.514433D-04 0.655463D+02 3 -0.354692D-05 -0.138806D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.568393D-04 0.694234D+02 3 -0.127237D-05 -0.117635D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.616780D-04 0.722362D+02 3 0.177718D-05 -0.940657D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827258D+02 2 -0.681896D-04 0.752570D+02 3 0.100376D-04 -0.399930D-03 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.474576D-04-0.479177D-05 2-0.474576D-04 0.620945D+02-0.152709D-02 3-0.479177D-05-0.152709D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.490065D-04-0.434399D-05 2-0.490065D-04 0.634979D+02-0.147463D-02 3-0.434399D-05-0.147463D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499579D-04-0.404677D-05 2-0.499579D-04 0.643209D+02-0.144139D-02 3-0.404677D-05-0.144139D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.514433D-04-0.354692D-05 2-0.514433D-04 0.655463D+02-0.138806D-02 3-0.354692D-05-0.138806D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.568393D-04-0.127237D-05 2-0.568393D-04 0.694234D+02-0.117635D-02 3-0.127237D-05-0.117635D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616780D-04 0.177718D-05 2-0.616780D-04 0.722362D+02-0.940657D-03 3 0.177718D-05-0.940657D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02-0.681896D-04 0.100376D-04 2-0.681896D-04 0.752570D+02-0.399930D-03 3 0.100376D-04-0.399930D-03 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:34:06 2008, MaxMem= 1009254400 cpu: 164.2 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168210 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168843 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= 0.0007 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= -0.0018 XYY= -0.0002 XXY= 1.9540 XXZ= -0.0010 XZZ= 0.0000 YZZ= 1.3351 YYZ= 0.0060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= -0.0142 ZZZX= 0.0000 ZZZY= 0.0040 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= 0.0018 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778217523D+02 E-N=-9.836241489060D+02 KE= 2.466906627790D+02 Exact polarizability: 67.196 0.000 62.095 0.000 -0.002 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:34:06 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=3 IStep= 1. Leave Link 106 at Fri Oct 31 02:34:06 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 64 basis functions, 170 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.8778217516 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 Fri Oct 31 02:34:06 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 6288 LenC2= 821 LenP2D= 4817. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T NBF= 64 NBsUse= 64 1.00D-06 NBFU= 64 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 682 NPtTot= 86634 NUsed= 91453 NTot= 91485 NSgBfM= 64 64 64 64. Leave Link 302 at Fri Oct 31 02:34:07 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 02:34:07 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Oct 31 02:34:07 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91452 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 3973307. IEnd= 124294 IEndB= 124294 NGot=1009254400 MDV=1006986653 LenX=1006986653 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -248.239421152570 DIIS: error= 2.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421152570 IErMin= 1 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=1.06D-04 OVMax= 1.35D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239421209985 Delta-E= -0.000000057414 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421209985 IErMin= 2 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-01 0.107D+01 Coeff: -0.727D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.86D-05 DE=-5.74D-08 OVMax= 2.08D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421210849 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421210849 IErMin= 3 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.170D+00 0.847D+00 Coeff: -0.176D-01 0.170D+00 0.847D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.04D-06 DE=-8.65D-10 OVMax= 1.84D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421210875 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421210875 IErMin= 4 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03-0.981D-02 0.119D+00 0.891D+00 Coeff: -0.279D-03-0.981D-02 0.119D+00 0.891D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=5.60D-07 DE=-2.53D-11 OVMax= 6.21D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421210875 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421210875 IErMin= 4 ErrMin= 1.08D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 9.52D-13 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.183D-01 0.206D-01 0.595D+00 0.402D+00 Coeff: 0.102D-02-0.183D-01 0.206D-01 0.595D+00 0.402D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.79D-07 DE=-5.12D-13 OVMax= 4.30D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421210876 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421210876 IErMin= 6 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-03-0.645D-02-0.159D-02 0.160D+00 0.162D+00 0.686D+00 Coeff: 0.418D-03-0.645D-02-0.159D-02 0.160D+00 0.162D+00 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=4.06D-08 DE=-5.12D-13 OVMax= 1.03D-07 SCF Done: E(RB+HF-LYP) = -248.239421211 A.U. after 6 cycles Convg = 0.4019D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906627792D+02 PE=-9.836241496280D+02 EE= 2.848162438863D+02 Leave Link 502 at Fri Oct 31 02:34:09 2008, MaxMem= 1009254400 cpu: 14.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Leave Link 801 at Fri Oct 31 02:34:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations separately. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254310 using IRadAn= 1. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 5132639. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Doing perturbations at frequencies 0.000000 0.058042 0.072323 0.088645 0.123144 Doing perturbations at frequencies 0.140195 0.154452 CalDSu exits because no D1Ps are significant. There are 21 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 21 RMS=5.40D-01 Max=1.77D+01 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=3.19D-01 Max=3.82D+00 LinEq1: Iter= 2 NonCon= 21 RMS=1.19D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.36D-02 Max=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.94D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=9.96D-04 Max=1.31D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.74D-04 Max=3.74D-03 LinEq1: Iter= 10 NonCon= 21 RMS=1.75D-04 Max=4.79D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.67D-04 Max=4.79D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.65D-05 Max=4.46D-04 LinEq1: Iter= 13 NonCon= 19 RMS=5.03D-06 Max=7.99D-05 LinEq1: Iter= 14 NonCon= 15 RMS=6.32D-07 Max=1.11D-05 LinEq1: Iter= 15 NonCon= 12 RMS=2.99D-07 Max=1.00D-05 LinEq1: Iter= 16 NonCon= 8 RMS=1.16D-07 Max=2.27D-06 LinEq1: Iter= 17 NonCon= 4 RMS=3.60D-08 Max=1.09D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.08D-08 Max=1.53D-07 LinEq1: Iter= 19 NonCon= 0 RMS=1.69D-09 Max=1.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. FullF1: Do perturbations 1 to 21. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671964D+02 2 -0.474524D-04 0.620945D+02 3 -0.476796D-05 0.150505D-02 0.230234D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 -0.490008D-04 0.634979D+02 3 -0.432157D-05 0.145003D-02 0.232767D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696910D+02 2 -0.499520D-04 0.643209D+02 3 -0.402525D-05 0.141515D-02 0.234289D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710781D+02 2 -0.514369D-04 0.655463D+02 3 -0.352690D-05 0.135914D-02 0.236636D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755575D+02 2 -0.568315D-04 0.694234D+02 3 -0.125891D-05 0.113597D-02 0.245415D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789288D+02 2 -0.616693D-04 0.722362D+02 3 0.178219D-05 0.886000D-03 0.255165D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827258D+02 2 -0.681806D-04 0.752570D+02 3 0.100196D-04 0.308849D-03 0.278958D+02 Isotropic polarizability for W= 0.154452 61.96 Bohr**3. End of Minotr Frequency-dependent properties on file 721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.474524D-04-0.476796D-05 2-0.474524D-04 0.620945D+02 0.150505D-02 3-0.476796D-05 0.150505D-02 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.490008D-04-0.432157D-05 2-0.490008D-04 0.634979D+02 0.145003D-02 3-0.432157D-05 0.145003D-02 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.499520D-04-0.402525D-05 2-0.499520D-04 0.643209D+02 0.141515D-02 3-0.402525D-05 0.141515D-02 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.514369D-04-0.352690D-05 2-0.514369D-04 0.655463D+02 0.135914D-02 3-0.352690D-05 0.135914D-02 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755575D+02-0.568315D-04-0.125891D-05 2-0.568315D-04 0.694234D+02 0.113597D-02 3-0.125891D-05 0.113597D-02 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.616693D-04 0.178219D-05 2-0.616693D-04 0.722362D+02 0.886000D-03 3 0.178219D-05 0.886000D-03 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02-0.681806D-04 0.100196D-04 2-0.681806D-04 0.752570D+02 0.308849D-03 3 0.100196D-04 0.308849D-03 0.278958D+02 Leave Link 1002 at Fri Oct 31 02:34:20 2008, MaxMem= 1009254400 cpu: 162.1 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33828 -10.23616 -10.23615 -10.22467 -10.21582 Alpha occ. eigenvalues -- -10.21580 -0.95219 -0.81305 -0.77167 -0.63804 Alpha occ. eigenvalues -- -0.63626 -0.53601 -0.48698 -0.48101 -0.44159 Alpha occ. eigenvalues -- -0.41214 -0.40106 -0.37453 -0.29403 -0.27347 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03703 -0.02602 0.11968 0.13655 0.14363 Alpha virt. eigenvalues -- 0.14800 0.17340 0.17600 0.21019 0.23339 Alpha virt. eigenvalues -- 0.26758 0.26806 0.28955 0.31171 0.34555 Alpha virt. eigenvalues -- 0.35212 0.36087 0.37816 0.40561 0.41501 Alpha virt. eigenvalues -- 0.43794 0.43815 0.45219 0.48557 0.50334 Alpha virt. eigenvalues -- 0.56569 0.61637 0.63991 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70494 0.71335 0.90012 1.05017 1.06388 Alpha virt. eigenvalues -- 1.07295 1.09286 1.14273 1.18970 1.20944 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164366 0.522508 0.522508 -0.044064 -0.033014 -0.044064 2 C 0.522508 5.408082 -0.228930 0.400529 0.335302 -0.040037 3 C 0.522508 -0.228930 5.408082 -0.040037 0.008796 0.400529 4 C -0.044064 0.400529 -0.040037 5.168210 -0.061137 -0.052755 5 H -0.033014 0.335302 0.008796 -0.061137 0.508008 -0.002109 6 C -0.044064 -0.040037 0.400529 -0.052755 -0.002109 5.168210 7 H -0.033014 0.008796 0.335302 -0.002109 0.000041 -0.061137 8 C -0.036461 -0.097952 -0.097952 0.533163 0.004765 0.533163 9 H 0.003454 -0.011764 0.001724 0.298364 0.003575 0.004899 10 H 0.003454 0.001724 -0.011764 0.004899 0.000006 0.298364 11 H -0.000298 0.003748 0.003748 -0.024958 -0.000082 -0.024958 7 8 9 10 11 1 N -0.033014 -0.036461 0.003454 0.003454 -0.000298 2 C 0.008796 -0.097952 -0.011764 0.001724 0.003748 3 C 0.335302 -0.097952 0.001724 -0.011764 0.003748 4 C -0.002109 0.533163 0.298364 0.004899 -0.024958 5 H 0.000041 0.004765 0.003575 0.000006 -0.000082 6 C -0.061137 0.533163 0.004899 0.298364 -0.024958 7 H 0.508008 0.004765 0.000006 0.003575 -0.000082 8 C 0.004765 5.029664 -0.014361 -0.014361 0.324411 9 H 0.000006 -0.014361 0.489219 -0.000077 -0.001722 10 H 0.003575 -0.014361 -0.000077 0.489219 -0.001722 11 H -0.000082 0.324411 -0.001722 -0.001722 0.488542 Mulliken atomic charges: 1 1 N -0.025376 2 C -0.302006 3 C -0.302005 4 C -0.180104 5 H 0.235849 6 C -0.180104 7 H 0.235848 8 C -0.168843 9 H 0.226683 10 H 0.226683 11 H 0.233376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025376 2 C -0.066157 3 C -0.066157 4 C 0.046579 5 H 0.000000 6 C 0.046579 7 H 0.000000 8 C 0.064532 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6782 Z= -0.0007 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4117 YY= -36.8074 ZZ= -38.1996 XY= -0.0001 XZ= 0.0000 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0612 YY= -2.3345 ZZ= -3.7267 XY= -0.0001 XZ= 0.0000 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -19.1913 ZZZ= 0.0018 XYY= -0.0002 XXY= 1.9540 XXZ= 0.0010 XZZ= 0.0000 YZZ= 1.3351 YYZ= -0.0060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4646 YYYY= -286.2345 ZZZZ= -42.0090 XXXY= 0.0001 XXXZ= -0.0001 YYYX= -0.0005 YYYZ= 0.0142 ZZZX= 0.0000 ZZZY= -0.0039 XXYY= -77.6856 XXZZ= -59.4236 YYZZ= -57.7560 XXYZ= -0.0018 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.038778217516D+02 E-N=-9.836241489049D+02 KE= 2.466906627792D+02 Exact polarizability: 67.196 0.000 62.095 0.000 0.002 23.023 Approx polarizability: 110.529 0.000 106.620 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 31 02:34:20 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 Re-enter D2Numr: IAtom= 11 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole derivatives IMax= 14 EMax= 3.40D-04 At end of d2Numr Frequency-dependent properties on file 722 Mask= 1 NFrqRd= 7 NDeriv= 33 LenFil= 2088: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) derivatives, frequency 1 0.000000: 1 2 3 4 5 1 0.185429D-04 0.562510D+00 0.174008D-04-0.393710D+00 0.103953D-03 2 0.562510D+00 0.876033D-04-0.241140D-04 0.103953D-03 0.122196D+02 3 0.174008D-04-0.241140D-04 0.980841D-05 0.182091D-05 0.171948D-04 6 7 8 9 10 1 0.182091D-05 0.194082D-04-0.604241D-05 0.207861D-04 0.563062D+00 2 0.171948D-04-0.604241D-05 0.284762D-04 0.233869D+01 0.522839D+00 3 0.117216D+01 0.207861D-04 0.233869D+01 0.375228D-04-0.566225D-05 11 12 13 14 15 1 0.522839D+00-0.566225D-05 0.329220D+01 0.795877D+00 0.477434D-05 2 0.468480D+00 0.166765D-04 0.795877D+00-0.145204D+00-0.215111D-04 3 0.166765D-04 0.832211D+00 0.477434D-05-0.215111D-04-0.116815D+01 16 17 18 19 20 1 0.490783D-05-0.362397D-05 0.273294D+01-0.562992D+00 0.522821D+00 2-0.362397D-05 0.133801D-05 0.332442D+01 0.522821D+00-0.468489D+00 3 0.273294D+01 0.332442D+01-0.108143D-04-0.415035D-04 0.240565D-04 21 22 23 24 25 1-0.415035D-04 0.329218D+01-0.795951D+00 0.146086D-04-0.126313D-03 2 0.240565D-04-0.795951D+00-0.145173D+00-0.217825D-04 0.378567D-04 3-0.832231D+00 0.146086D-04-0.217825D-04-0.116814D+01-0.273288D+01 26 27 28 29 30 1 0.378567D-04-0.273288D+01 0.106364D+01-0.201966D+01 0.862793D-05 2-0.560492D-04 0.332446D+01-0.201966D+01 0.215344D+01 0.694515D-05 3 0.332446D+01-0.110053D-03 0.862793D-05 0.694515D-05-0.145854D+01 31 32 33 34 35 1-0.190240D+01-0.128669D+01 0.505952D-05 0.260678D-05-0.277026D-05 2-0.128669D+01-0.582952D+00 0.151968D-04-0.277026D-05-0.321918D-05 3 0.505952D-05 0.151968D-04-0.315407D+00 0.473787D+01-0.205308D+01 36 37 38 39 40 1 0.473787D+01 0.774754D+01 0.355561D+01-0.182713D-05 0.296127D+01 2-0.205308D+01 0.355561D+01 0.261652D+01-0.117007D-05 0.300598D+01 3 0.167228D-04-0.182713D-05-0.117007D-05 0.430639D+00-0.217272D-05 41 42 43 44 45 1 0.300598D+01-0.217272D-05-0.522825D-05 0.153471D-05 0.889087D+00 2 0.344540D+01 0.000000D+00 0.153471D-05-0.292686D-05 0.388652D+00 3 0.000000D+00 0.465601D+00 0.889087D+00 0.388652D+00 0.000000D+00 46 47 48 49 50 1-0.106373D+01-0.201966D+01 0.158900D-04-0.190236D+01 0.128675D+01 2-0.201966D+01-0.215340D+01 0.429753D-05 0.128675D+01-0.582973D+00 3 0.158900D-04 0.429753D-05 0.145853D+01-0.159408D-04 0.000000D+00 51 52 53 54 55 1-0.159408D-04 0.634906D-04-0.629620D-05-0.473791D+01-0.774739D+01 2 0.000000D+00-0.629620D-05 0.194838D-04-0.205300D+01 0.355565D+01 3-0.315432D+00-0.473791D+01-0.205300D+01 0.669548D-04 0.215251D-04 56 57 58 59 60 1 0.355565D+01 0.215251D-04 0.296130D+01-0.300604D+01-0.936089D-05 2-0.261659D+01-0.121168D-04-0.300604D+01 0.344555D+01 0.893351D-05 3-0.121168D-04-0.430632D+00-0.936089D-05 0.893351D-05 0.465607D+00 61 62 63 64 65 1 0.590272D-04-0.224147D-04-0.889086D+00 0.227112D-04 0.299875D+01 2-0.224147D-04 0.251584D-04 0.388670D+00 0.299875D+01-0.689805D-04 3-0.889086D+00 0.388670D+00 0.334154D-04-0.235355D-04-0.164394D-04 66 67 68 69 70 1-0.235355D-04-0.139613D+01-0.410285D-04 0.127774D-05 0.000000D+00 2-0.164394D-04-0.410285D-04-0.233009D+01 0.000000D+00 0.303621D-05 3 0.120854D-04 0.127774D-05 0.000000D+00 0.160970D+01-0.349009D-04 71 72 73 74 75 1 0.303621D-05-0.349009D-04 0.834224D+01-0.318146D+01 0.000000D+00 2-0.117686D-04-0.434165D+01-0.318146D+01 0.203736D+01 0.000000D+00 3-0.434165D+01-0.238292D-04 0.000000D+00 0.000000D+00 0.591560D+00 76 77 78 79 80 1-0.312902D+01 0.272979D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.272979D+01-0.249340D+01 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00-0.797619D-01 0.425790D+00-0.257475D+00 81 82 83 84 85 1 0.425790D+00-0.834240D+01-0.318140D+01 0.770483D-05-0.312897D+01 2-0.257475D+00-0.318140D+01-0.203730D+01 0.229228D-05-0.272972D+01 3-0.116460D-05 0.770483D-05 0.229228D-05-0.591564D+00 0.000000D+00 86 87 88 89 90 1-0.272972D+01 0.000000D+00-0.112023D-04 0.000000D+00-0.425792D+00 2-0.249327D+01 0.526535D-05 0.000000D+00-0.106288D-05-0.257467D+00 3 0.526535D-05-0.797459D-01-0.425792D+00-0.257467D+00-0.562606D-05 91 92 93 94 95 1-0.243028D-04-0.131549D+01 0.000000D+00-0.654983D+00-0.650480D-04 2-0.131549D+01-0.582187D-04 0.000000D+00-0.650480D-04-0.103372D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.278447D-05 96 97 98 99 1 0.000000D+00-0.563619D-05-0.138187D-05-0.629909D-05 2-0.278447D-05-0.138187D-05 0.291079D-05-0.802270D+00 3-0.586388D+00-0.629909D-05-0.802270D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1 0.218753D-04 0.411047D+00 0.197762D-04-0.443733D-01 0.106175D-03 2 0.411047D+00 0.932991D-04-0.256901D-04 0.106175D-03 0.126217D+02 3 0.197762D-04-0.256901D-04 0.101631D-04 0.242316D-05 0.177719D-04 6 7 8 9 10 1 0.242316D-05 0.227011D-04-0.660104D-05 0.204607D-04 0.794365D+00 2 0.177719D-04-0.660104D-05 0.327189D-04 0.229415D+01 0.606826D+00 3 0.120758D+01 0.204607D-04 0.229415D+01 0.378684D-04-0.665128D-05 11 12 13 14 15 1 0.606826D+00-0.665128D-05 0.359218D+01 0.851281D+00 0.566837D-05 2 0.702496D+00 0.173078D-04 0.851281D+00 0.240188D+00-0.229326D-04 3 0.173078D-04 0.920556D+00 0.566837D-05-0.229326D-04-0.124883D+01 16 17 18 19 20 1 0.367954D-05-0.382548D-05 0.291089D+01-0.794290D+00 0.606806D+00 2-0.382548D-05 0.000000D+00 0.357135D+01 0.606806D+00-0.702501D+00 3 0.291089D+01 0.357135D+01-0.109804D-04-0.441728D-04 0.256182D-04 21 22 23 24 25 1-0.441728D-04 0.359215D+01-0.851358D+00 0.143148D-04-0.133300D-03 2 0.256182D-04-0.851358D+00 0.240225D+00-0.232014D-04 0.400440D-04 3-0.920578D+00 0.143148D-04-0.232014D-04-0.124882D+01-0.291083D+01 26 27 28 29 30 1 0.400440D-04-0.291083D+01 0.133965D+01-0.215188D+01 0.943517D-05 2-0.617174D-04 0.357139D+01-0.215188D+01 0.243298D+01 0.723852D-05 3 0.357139D+01-0.112506D-03 0.943517D-05 0.723852D-05-0.149743D+01 31 32 33 34 35 1-0.214136D+01-0.138281D+01 0.508868D-05 0.344600D-05-0.232135D-05 2-0.138281D+01-0.912065D+00 0.164836D-04-0.232135D-05-0.295078D-05 3 0.508868D-05 0.164836D-04-0.269516D+00 0.502070D+01-0.217180D+01 36 37 38 39 40 1 0.502070D+01 0.790016D+01 0.367024D+01-0.190856D-05 0.304845D+01 2-0.217180D+01 0.367024D+01 0.266126D+01-0.120752D-05 0.307856D+01 3 0.179570D-04-0.190856D-05-0.120752D-05 0.450643D+00-0.217527D-05 41 42 43 44 45 1 0.307856D+01-0.217527D-05-0.559089D-05 0.145981D-05 0.844194D+00 2 0.348713D+01 0.000000D+00 0.145981D-05-0.331612D-05 0.366922D+00 3 0.000000D+00 0.476186D+00 0.844194D+00 0.366922D+00 0.000000D+00 46 47 48 49 50 1-0.133974D+01-0.215189D+01 0.171943D-04-0.214131D+01 0.138288D+01 2-0.215189D+01-0.243294D+01 0.427253D-05 0.138288D+01-0.912084D+00 3 0.171943D-04 0.427253D-05 0.149742D+01-0.168494D-04 0.000000D+00 51 52 53 54 55 1-0.168494D-04 0.663536D-04-0.670929D-05-0.502074D+01-0.790000D+01 2 0.000000D+00-0.670929D-05 0.210869D-04-0.217172D+01 0.367028D+01 3-0.269541D+00-0.502074D+01-0.217172D+01 0.687565D-04 0.223169D-04 56 57 58 59 60 1 0.367028D+01 0.223169D-04 0.304848D+01-0.307862D+01-0.986037D-05 2-0.266132D+01-0.124350D-04-0.307862D+01 0.348728D+01 0.932347D-05 3-0.124350D-04-0.450635D+00-0.986037D-05 0.932347D-05 0.476193D+00 61 62 63 64 65 1 0.605240D-04-0.234529D-04-0.844192D+00 0.191657D-04 0.319350D+01 2-0.234529D-04 0.260355D-04 0.366939D+00 0.319350D+01-0.748157D-04 3-0.844192D+00 0.366939D+00 0.342171D-04-0.251527D-04-0.170302D-04 66 67 68 69 70 1-0.251527D-04-0.191501D+01-0.418037D-04 0.140420D-05 0.000000D+00 2-0.170302D-04-0.418037D-04-0.267215D+01 0.000000D+00 0.290861D-05 3 0.121221D-04 0.140420D-05 0.000000D+00 0.163206D+01-0.370512D-04 71 72 73 74 75 1 0.290861D-05-0.370512D-04 0.851293D+01-0.327163D+01 0.000000D+00 2-0.125005D-04-0.455906D+01-0.327163D+01 0.205416D+01 0.000000D+00 3-0.455906D+01-0.244143D-04 0.000000D+00 0.000000D+00 0.608382D+00 76 77 78 79 80 1-0.321699D+01 0.277840D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.277840D+01-0.251325D+01 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00-0.754401D-01 0.375848D+00-0.247195D+00 81 82 83 84 85 1 0.375848D+00-0.851309D+01-0.327156D+01 0.780059D-05-0.321694D+01 2-0.247195D+00-0.327156D+01-0.205409D+01 0.236025D-05-0.277832D+01 3-0.148648D-05 0.780059D-05 0.236025D-05-0.608386D+00 0.000000D+00 86 87 88 89 90 1-0.277832D+01 0.000000D+00-0.107499D-04 0.000000D+00-0.375849D+00 2-0.251311D+01 0.518825D-05 0.000000D+00 0.000000D+00-0.247186D+00 3 0.518825D-05-0.754238D-01-0.375849D+00-0.247186D+00-0.594260D-05 91 92 93 94 95 1-0.239237D-04-0.131123D+01 0.000000D+00-0.606031D+00-0.672419D-04 2-0.131123D+01-0.599229D-04 0.000000D+00-0.672419D-04-0.105535D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.285886D-05 96 97 98 99 1 0.000000D+00-0.618180D-05-0.150295D-05-0.593230D-05 2-0.285886D-05-0.150295D-05 0.270519D-05-0.773830D+00 3-0.604409D+00-0.593230D-05-0.773830D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1 0.242162D-04 0.312785D+00 0.211812D-04 0.193135D+00 0.107352D-03 2 0.312785D+00 0.968221D-04-0.266653D-04 0.107352D-03 0.128602D+02 3 0.211812D-04-0.266653D-04 0.103403D-04 0.280067D-05 0.181575D-04 6 7 8 9 10 1 0.280067D-05 0.249126D-04-0.698807D-05 0.201397D-04 0.941861D+00 2 0.181575D-04-0.698807D-05 0.355059D-04 0.225453D+01 0.663379D+00 3 0.122214D+01 0.201397D-04 0.225453D+01 0.380397D-04-0.723089D-05 11 12 13 14 15 1 0.663379D+00-0.723089D-05 0.377652D+01 0.887311D+00 0.625038D-05 2 0.846703D+00 0.175998D-04 0.887311D+00 0.491988D+00-0.237747D-04 3 0.175998D-04 0.988063D+00 0.625038D-05-0.237747D-04-0.130195D+01 16 17 18 19 20 1 0.282658D-05-0.395522D-05 0.302100D+01-0.941783D+00 0.663357D+00 2-0.395522D-05 0.000000D+00 0.372602D+01 0.663357D+00-0.846705D+00 3 0.302100D+01 0.372602D+01-0.110170D-04-0.458121D-04 0.266941D-04 21 22 23 24 25 1-0.458121D-04 0.377649D+01-0.887389D+00 0.141087D-04-0.137747D-03 2 0.266941D-04-0.887389D+00 0.492028D+00-0.240689D-04 0.414310D-04 3-0.988085D+00 0.141087D-04-0.240689D-04-0.130193D+01-0.302094D+01 26 27 28 29 30 1 0.414310D-04-0.302094D+01 0.151595D+01-0.223524D+01 0.991509D-05 2-0.653998D-04 0.372607D+01-0.223524D+01 0.260556D+01 0.738235D-05 3 0.372607D+01-0.113984D-03 0.991509D-05 0.738235D-05-0.152170D+01 31 32 33 34 35 1-0.229028D+01-0.144125D+01 0.505551D-05 0.403756D-05-0.203254D-05 2-0.144125D+01-0.112820D+01 0.172146D-04-0.203254D-05-0.276178D-05 3 0.505551D-05 0.172146D-04-0.232215D+00 0.519611D+01-0.224376D+01 36 37 38 39 40 1 0.519611D+01 0.798784D+01 0.373680D+01-0.195873D-05 0.309912D+01 2-0.224376D+01 0.373680D+01 0.268643D+01-0.123669D-05 0.312034D+01 3 0.187344D-04-0.195873D-05-0.123669D-05 0.463964D+00-0.217528D-05 41 42 43 44 45 1 0.312034D+01-0.217528D-05-0.586700D-05 0.138449D-05 0.812677D+00 2 0.351034D+01 0.000000D+00 0.138449D-05-0.358668D-05 0.354071D+00 3 0.000000D+00 0.482114D+00 0.812677D+00 0.354071D+00 0.000000D+00 46 47 48 49 50 1-0.151604D+01-0.223525D+01 0.179678D-04-0.229022D+01 0.144132D+01 2-0.223525D+01-0.260552D+01 0.422819D-05 0.144132D+01-0.112822D+01 3 0.179678D-04 0.422819D-05 0.152170D+01-0.173324D-04 0.000000D+00 51 52 53 54 55 1-0.173324D-04 0.681464D-04-0.695446D-05-0.519615D+01-0.798767D+01 2 0.000000D+00-0.695446D-05 0.221325D-04-0.224367D+01 0.373684D+01 3-0.232241D+00-0.519615D+01-0.224367D+01 0.698058D-04 0.228082D-04 56 57 58 59 60 1 0.373684D+01 0.228082D-04 0.309915D+01-0.312040D+01-0.101747D-04 2-0.268650D+01-0.126150D-04-0.312040D+01 0.351049D+01 0.956231D-05 3-0.126150D-04-0.463957D+00-0.101747D-04 0.956231D-05 0.482121D+00 61 62 63 64 65 1 0.614072D-04-0.240792D-04-0.812675D+00 0.166401D-04 0.331265D+01 2-0.240792D-04 0.265833D-04 0.354087D+00 0.331265D+01-0.784035D-04 3-0.812675D+00 0.354087D+00 0.347298D-04-0.260629D-04-0.173489D-04 66 67 68 69 70 1-0.260629D-04-0.225487D+01-0.421484D-04 0.144441D-05 0.000000D+00 2-0.173489D-04-0.421484D-04-0.288393D+01 0.000000D+00 0.281923D-05 3 0.120748D-04 0.144441D-05 0.000000D+00 0.164014D+01-0.383464D-04 71 72 73 74 75 1 0.281923D-05-0.383464D-04 0.861043D+01-0.332350D+01 0.000000D+00 2-0.129637D-04-0.468739D+01-0.332350D+01 0.206265D+01 0.000000D+00 3-0.468739D+01-0.247109D-04 0.000000D+00 0.000000D+00 0.619287D+00 76 77 78 79 80 1-0.326770D+01 0.280571D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.280571D+01-0.252379D+01 0.000000D+00 0.000000D+00 0.105804D-05 3 0.000000D+00 0.000000D+00-0.712251D-01 0.343332D+00-0.242111D+00 81 82 83 84 85 1 0.343332D+00-0.861059D+01-0.332344D+01 0.783906D-05-0.326764D+01 2-0.242111D+00-0.332344D+01-0.206258D+01 0.239990D-05-0.280564D+01 3-0.169433D-05 0.783906D-05 0.239990D-05-0.619291D+00 0.000000D+00 86 87 88 89 90 1-0.280564D+01 0.000000D+00-0.104399D-04 0.000000D+00-0.343333D+00 2-0.252365D+01 0.511954D-05 0.000000D+00 0.000000D+00-0.242104D+00 3 0.511954D-05-0.712085D-01-0.343333D+00-0.242104D+00-0.613235D-05 91 92 93 94 95 1-0.236694D-04-0.130788D+01 0.000000D+00-0.574555D+00-0.685337D-04 2-0.130788D+01-0.609090D-04 0.000000D+00-0.685337D-04-0.106769D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.290552D-05 96 97 98 99 1 0.000000D+00-0.654797D-05-0.157613D-05-0.569276D-05 2-0.290552D-05-0.157613D-05 0.255714D-05-0.755807D+00 3-0.615703D+00-0.569276D-05-0.755807D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1 0.283079D-04 0.152622D+00 0.232260D-04 0.596915D+00 0.108907D-03 2 0.152622D+00 0.102333D-03-0.282077D-04 0.108907D-03 0.132189D+02 3 0.232260D-04-0.282077D-04 0.105386D-04 0.339457D-05 0.188274D-04 6 7 8 9 10 1 0.339457D-05 0.286436D-04-0.766429D-05 0.194289D-04 0.117824D+01 2 0.188274D-04-0.766429D-05 0.401454D-04 0.217207D+01 0.758749D+00 3 0.122995D+01 0.194289D-04 0.217207D+01 0.382547D-04-0.805022D-05 11 12 13 14 15 1 0.758749D+00-0.805022D-05 0.406295D+01 0.946689D+00 0.718694D-05 2 0.107066D+01 0.178637D-04 0.946689D+00 0.904406D+00-0.249989D-04 3 0.178637D-04 0.111951D+01 0.718694D-05-0.249989D-04-0.139053D+01 16 17 18 19 20 1 0.134501D-05-0.416857D-05 0.319428D+01-0.117816D+01 0.758726D+00 2-0.416857D-05-0.181154D-05 0.397261D+01 0.758726D+00-0.107065D+01 3 0.319428D+01 0.397261D+01-0.109579D-04-0.483525D-04 0.286176D-04 21 22 23 24 25 1-0.483525D-04 0.406293D+01-0.946769D+00 0.137734D-04-0.144909D-03 2 0.286176D-04-0.946769D+00 0.904452D+00-0.253842D-04 0.436685D-04 3-0.111953D+01 0.137734D-04-0.253842D-04-0.139051D+01-0.319421D+01 26 27 28 29 30 1 0.436685D-04-0.319421D+01 0.179902D+01-0.236841D+01 0.106106D-04 2-0.714333D-04 0.397266D+01-0.236841D+01 0.287429D+01 0.752282D-05 3 0.397266D+01-0.116266D-03 0.106106D-04 0.752282D-05-0.156022D+01 31 32 33 34 35 1-0.252463D+01-0.153148D+01 0.491378D-05 0.508958D-05-0.156918D-05 2-0.153148D+01-0.148392D+01 0.181854D-04-0.156918D-05-0.242471D-05 3 0.491378D-05 0.181854D-04-0.156965D+00 0.547325D+01-0.235432D+01 36 37 38 39 40 1 0.547325D+01 0.811617D+01 0.383492D+01-0.203153D-05 0.317404D+01 2-0.235432D+01 0.383492D+01 0.272251D+01-0.128894D-05 0.318147D+01 3 0.199842D-04-0.203153D-05-0.128894D-05 0.486729D+00-0.217185D-05 41 42 43 44 45 1 0.318147D+01-0.217185D-05-0.633346D-05 0.130311D-05 0.756936D+00 2 0.354327D+01 0.000000D+00 0.130311D-05-0.405853D-05 0.335105D+00 3 0.000000D+00 0.490306D+00 0.756936D+00 0.335105D+00 0.000000D+00 46 47 48 49 50 1-0.179912D+01-0.236841D+01 0.190938D-04-0.252457D+01 0.153155D+01 2-0.236841D+01-0.287425D+01 0.414007D-05 0.153155D+01-0.148394D+01 3 0.190938D-04 0.414007D-05 0.156022D+01-0.179416D-04 0.151534D-05 51 52 53 54 55 1-0.179416D-04 0.709744D-04-0.731671D-05-0.547329D+01-0.811600D+01 2 0.151534D-05-0.731671D-05 0.238342D-04-0.235423D+01 0.383496D+01 3-0.156992D+00-0.547329D+01-0.235423D+01 0.713596D-04 0.235906D-04 56 57 58 59 60 1 0.383496D+01 0.235906D-04 0.317407D+01-0.318154D+01-0.106817D-04 2-0.272258D+01-0.128741D-04-0.318154D+01 0.354342D+01 0.993969D-05 3-0.128741D-04-0.486722D+00-0.106817D-04 0.993969D-05 0.490313D+00 61 62 63 64 65 1 0.627345D-04-0.250433D-04-0.756934D+00 0.121936D-04 0.349763D+01 2-0.250433D-04 0.274493D-04 0.335121D+00 0.349763D+01-0.839828D-04 3-0.756934D+00 0.335121D+00 0.355681D-04-0.272915D-04-0.177832D-04 66 67 68 69 70 1-0.272915D-04-0.281503D+01-0.424763D-04 0.143505D-05-0.113927D-05 2-0.177832D-04-0.424763D-04-0.321419D+01 0.000000D+00 0.266370D-05 3 0.118615D-04 0.143505D-05 0.000000D+00 0.164146D+01-0.403235D-04 71 72 73 74 75 1 0.266370D-05-0.403235D-04 0.875226D+01-0.339932D+01 0.000000D+00 2-0.137023D-04-0.487926D+01-0.339932D+01 0.207348D+01 0.000000D+00 3-0.487926D+01-0.250670D-04 0.000000D+00 0.000000D+00 0.637502D+00 76 77 78 79 80 1-0.334209D+01 0.284477D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.284477D+01-0.253809D+01 0.000000D+00 0.000000D+00 0.140814D-05 3 0.000000D+00 0.000000D+00-0.616310D-01 0.289540D+00-0.236469D+00 81 82 83 84 85 1 0.289540D+00-0.875243D+01-0.339925D+01 0.787167D-05-0.334203D+01 2-0.236469D+00-0.339925D+01-0.207340D+01 0.246009D-05-0.284470D+01 3-0.203490D-05 0.787167D-05 0.246009D-05-0.637506D+00 0.000000D+00 86 87 88 89 90 1-0.284470D+01 0.000000D+00-0.990485D-05 0.000000D+00-0.289542D+00 2-0.253795D+01 0.497521D-05 0.000000D+00 0.111759D-05-0.236462D+00 3 0.497521D-05-0.616140D-01-0.289542D+00-0.236462D+00-0.641932D-05 91 92 93 94 95 1-0.232438D-04-0.130173D+01 0.000000D+00-0.523587D+00-0.704660D-04 2-0.130173D+01-0.623599D-04 0.000000D+00-0.704660D-04-0.108560D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00-0.296944D-05 96 97 98 99 1 0.000000D+00-0.716689D-05-0.168798D-05-0.529579D-05 2-0.296944D-05-0.168798D-05 0.229549D-05-0.726876D+00 3-0.633751D+00-0.529579D-05-0.726876D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1 0.473098D-04-0.477622D+00 0.274613D-04 0.236411D+01 0.111662D-03 2-0.477622D+00 0.122081D-03-0.343642D-04 0.111662D-03 0.143773D+02 3 0.274613D-04-0.343642D-04 0.996972D-05 0.526145D-05 0.228686D-04 6 7 8 9 10 1 0.526145D-05 0.449154D-04-0.110251D-04 0.139874D-04 0.206763D+01 2 0.228686D-04-0.110251D-04 0.605713D-04 0.160522D+01 0.116814D+01 3 0.964370D+00 0.139874D-04 0.160522D+01 0.389344D-04-0.888440D-05 11 12 13 14 15 1 0.116814D+01-0.888440D-05 0.507160D+01 0.119626D+01 0.107885D-04 2 0.184637D+01 0.154550D-04 0.119626D+01 0.253554D+01-0.280678D-04 3 0.154550D-04 0.206278D+01 0.107885D-04-0.280678D-04-0.177370D+01 16 17 18 19 20 1-0.553925D-05-0.503806D-05 0.385048D+01-0.206753D+01 0.116811D+01 2-0.503806D-05-0.820075D-05 0.494775D+01 0.116811D+01-0.184635D+01 3 0.385048D+01 0.494775D+01-0.912135D-05-0.571674D-04 0.400577D-04 21 22 23 24 25 1-0.571674D-04 0.507157D+01-0.119635D+01 0.127597D-04-0.172969D-03 2 0.400577D-04-0.119635D+01 0.253560D+01-0.292424D-04 0.527142D-04 3-0.206281D+01 0.127597D-04-0.292424D-04-0.177366D+01-0.385040D+01 26 27 28 29 30 1 0.527142D-04-0.385040D+01 0.287026D+01-0.288006D+01 0.119257D-04 2-0.961219D-04 0.494781D+01-0.288006D+01 0.381456D+01 0.671212D-05 3 0.494781D+01-0.124995D-03 0.119257D-04 0.671212D-05-0.170536D+01 31 32 33 34 35 1-0.337653D+01-0.184908D+01 0.308867D-05 0.105625D-04 0.000000D+00 2-0.184908D+01-0.290824D+01 0.186261D-04 0.000000D+00 0.000000D+00 3 0.308867D-05 0.186261D-04 0.398211D+00 0.654719D+01-0.273633D+01 36 37 38 39 40 1 0.654719D+01 0.850952D+01 0.413650D+01-0.226855D-05 0.340881D+01 2-0.273633D+01 0.413650D+01 0.282630D+01-0.164798D-05 0.336591D+01 3 0.252849D-04-0.226855D-05-0.164798D-05 0.602445D+00-0.216014D-05 41 42 43 44 45 1 0.336591D+01-0.216014D-05-0.871558D-05 0.122367D-05 0.468961D+00 2 0.363617D+01 0.000000D+00 0.122367D-05-0.636164D-05 0.284116D+00 3 0.000000D+00 0.502341D+00 0.468961D+00 0.284116D+00-0.152977D-05 46 47 48 49 50 1-0.287037D+01-0.288006D+01 0.215435D-04-0.337645D+01 0.184916D+01 2-0.288006D+01-0.381453D+01 0.351584D-05 0.184916D+01-0.290825D+01 3 0.215435D-04 0.351584D-05 0.170537D+01-0.177433D-04 0.117197D-05 51 52 53 54 55 1-0.177433D-04 0.810990D-04-0.821287D-05-0.654723D+01-0.850935D+01 2 0.117197D-05-0.821287D-05 0.302964D-04-0.273622D+01 0.413654D+01 3 0.398178D+00-0.654723D+01-0.273622D+01 0.764172D-04 0.266989D-04 56 57 58 59 60 1 0.413654D+01 0.266989D-04 0.340884D+01-0.336598D+01-0.127759D-04 2-0.282638D+01-0.135091D-04-0.336598D+01 0.363634D+01 0.114533D-04 3-0.135091D-04-0.602438D+00-0.127759D-04 0.114533D-04 0.502350D+00 61 62 63 64 65 1 0.671993D-04-0.285282D-04-0.468959D+00-0.853142D-05 0.415564D+01 2-0.285282D-04 0.306238D-04 0.284126D+00 0.415564D+01-0.103672D-03 3-0.468959D+00 0.284126D+00 0.392454D-04-0.282145D-04-0.183627D-04 66 67 68 69 70 1-0.282145D-04-0.510961D+01-0.415034D-04 0.000000D+00-0.358938D-05 2-0.183627D-04-0.415034D-04-0.436967D+01 0.429098D-05 0.195403D-05 3 0.826370D-05 0.000000D+00 0.429098D-05 0.143529D+01-0.469516D-04 71 72 73 74 75 1 0.195403D-05-0.469516D-04 0.917798D+01-0.362706D+01 0.000000D+00 2-0.165007D-04-0.548629D+01-0.362706D+01 0.209413D+01 0.000000D+00 3-0.548629D+01-0.250282D-04 0.000000D+00 0.000000D+00 0.725792D+00 76 77 78 79 80 1-0.356997D+01 0.295563D+01 0.000000D+00 0.114576D-05 0.000000D+00 2 0.295563D+01-0.257362D+01-0.107315D-05 0.000000D+00 0.316374D-05 3 0.000000D+00-0.107315D-05 0.256804D-01 0.526848D-01-0.249214D+00 81 82 83 84 85 1 0.526848D-01-0.917816D+01-0.362699D+01 0.763933D-05-0.356991D+01 2-0.249214D+00-0.362699D+01-0.209405D+01 0.271589D-05-0.295555D+01 3-0.347638D-05 0.763933D-05 0.271589D-05-0.725794D+00 0.150019D-05 86 87 88 89 90 1-0.295555D+01 0.150019D-05-0.736913D-05 0.000000D+00-0.526870D-01 2-0.257348D+01 0.386933D-05 0.000000D+00 0.480642D-05-0.249211D+00 3 0.386933D-05 0.256990D-01-0.526870D-01-0.249211D+00-0.731927D-05 91 92 93 94 95 1-0.214737D-04-0.127268D+01 0.000000D+00-0.324212D+00-0.767333D-04 2-0.127268D+01-0.668273D-04 0.000000D+00-0.767333D-04-0.113873D+02 3 0.000000D+00 0.000000D+00-0.126732D-05 0.000000D+00-0.317228D-05 96 97 98 99 1 0.000000D+00-0.988866D-05-0.205992D-05-0.356218D-05 2-0.317228D-05-0.205992D-05 0.101324D-05-0.611814D+00 3-0.704816D+00-0.356218D-05-0.611814D+00-0.102287D-05 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1 0.690499D-04-0.107416D+01 0.215014D-04 0.428341D+01 0.110560D-03 2-0.107416D+01 0.138942D-03-0.421033D-04 0.110560D-03 0.152333D+02 3 0.215014D-04-0.421033D-04 0.608150D-05 0.482746D-05 0.332531D-04 6 7 8 9 10 1 0.482746D-05 0.630246D-04-0.158721D-04 0.278798D-05 0.286717D+01 2 0.332531D-04-0.158721D-04 0.864391D-04 0.540759D+00 0.160095D+01 3-0.335525D+00 0.278798D-05 0.540759D+00 0.418301D-04-0.166603D-05 11 12 13 14 15 1 0.160095D+01-0.166603D-05 0.591932D+01 0.146761D+01 0.140438D-04 2 0.246410D+01 0.269835D-05 0.146761D+01 0.407171D+01-0.278224D-04 3 0.269835D-05 0.441310D+01 0.140438D-04-0.278224D-04-0.218160D+01 16 17 18 19 20 1-0.135436D-04-0.601437D-05 0.453347D+01-0.286706D+01 0.160091D+01 2-0.601437D-05-0.178821D-04 0.604073D+01 0.160091D+01-0.246406D+01 3 0.453347D+01 0.604073D+01-0.400863D-05-0.646142D-04 0.646688D-04 21 22 23 24 25 1-0.646142D-04 0.591929D+01-0.146770D+01 0.133876D-04-0.201096D-03 2 0.646688D-04-0.146770D+01 0.407179D+01-0.303088D-04 0.627277D-04 3-0.441314D+01 0.133876D-04-0.303088D-04-0.218152D+01-0.453337D+01 26 27 28 29 30 1 0.627277D-04-0.453337D+01 0.384072D+01-0.337089D+01 0.917461D-05 2-0.122809D-03 0.604080D+01-0.337089D+01 0.457716D+01 0.235028D-05 3 0.604080D+01-0.136959D-03 0.917461D-05 0.235028D-05-0.182058D+01 31 32 33 34 35 1-0.412232D+01-0.212186D+01-0.125952D-05 0.187906D-04 0.000000D+00 2-0.212186D+01-0.426983D+01 0.944843D-05 0.000000D+00 0.207843D-05 3-0.125952D-05 0.944843D-05 0.175191D+01 0.773426D+01-0.305755D+01 36 37 38 39 40 1 0.773426D+01 0.879051D+01 0.434491D+01-0.243819D-05 0.357998D+01 2-0.305755D+01 0.434491D+01 0.289263D+01-0.253846D-05 0.349022D+01 3 0.333290D-04-0.243819D-05-0.253846D-05 0.803797D+00-0.227929D-05 41 42 43 44 45 1 0.349022D+01-0.227929D-05-0.122501D-04 0.194830D-05 0.244777D-01 2 0.369479D+01 0.000000D+00 0.194830D-05-0.952823D-05 0.278830D+00 3 0.000000D+00 0.455832D+00 0.244777D-01 0.278830D+00-0.494055D-05 46 47 48 49 50 1-0.384085D+01-0.337089D+01 0.186660D-04-0.412222D+01 0.212194D+01 2-0.337089D+01-0.457714D+01 0.245291D-05 0.212194D+01-0.426983D+01 3 0.186660D-04 0.245291D-05 0.182062D+01-0.108854D-04-0.764847D-05 51 52 53 54 55 1-0.108854D-04 0.889086D-04-0.768892D-05-0.773431D+01-0.879033D+01 2-0.764847D-05-0.768892D-05 0.357030D-04-0.305742D+01 0.434496D+01 3 0.175187D+01-0.773431D+01-0.305742D+01 0.818780D-04 0.302163D-04 56 57 58 59 60 1 0.434496D+01 0.302163D-04 0.358002D+01-0.349030D+01-0.153611D-04 2-0.289271D+01-0.133903D-04-0.349030D+01 0.369496D+01 0.134461D-04 3-0.133903D-04-0.803791D+00-0.153611D-04 0.134461D-04 0.455845D+00 61 62 63 64 65 1 0.714083D-04-0.320612D-04-0.244761D-01-0.320501D-04 0.472414D+01 2-0.320612D-04 0.333541D-04 0.278832D+00 0.472414D+01-0.120168D-03 3-0.244761D-01 0.278832D+00 0.444513D-04-0.189638D-04-0.163951D-04 66 67 68 69 70 1-0.189638D-04-0.744711D+01-0.378172D-04-0.466071D-05-0.604782D-05 2-0.163951D-04-0.378172D-04-0.530177D+01 0.154186D-04 0.118878D-05 3-0.581360D-05-0.466071D-05 0.154186D-04 0.515681D+00-0.521551D-04 71 72 73 74 75 1 0.118878D-05-0.521551D-04 0.947028D+01-0.377910D+01 0.000000D+00 2-0.191407D-04-0.591335D+01-0.377910D+01 0.209711D+01-0.134336D-05 3-0.591335D+01-0.226212D-04 0.000000D+00-0.134336D-05 0.874512D+00 76 77 78 79 80 1-0.373041D+01 0.302373D+01-0.102420D-05 0.102346D-05 0.000000D+00 2 0.302373D+01-0.259196D+01-0.315789D-05 0.000000D+00 0.570128D-05 3-0.102420D-05-0.315789D-05 0.270706D+00-0.259028D+00-0.334205D+00 81 82 83 84 85 1-0.259028D+00-0.947047D+01-0.377902D+01 0.676412D-05-0.373035D+01 2-0.334205D+00-0.377902D+01-0.209702D+01 0.322352D-05-0.302364D+01 3-0.527875D-05 0.676412D-05 0.322352D-05-0.874510D+00 0.295663D-05 86 87 88 89 90 1-0.302364D+01 0.295663D-05-0.403679D-05-0.291819D-05 0.259023D+00 2-0.259181D+01 0.125882D-05-0.291819D-05 0.924896D-05-0.334207D+00 3 0.125882D-05 0.270727D+00 0.259023D+00-0.334207D+00-0.781273D-05 91 92 93 94 95 1-0.195493D-04-0.124146D+01 0.000000D+00-0.132211D+00-0.815274D-04 2-0.124146D+01-0.699752D-04 0.000000D+00-0.815274D-04-0.117408D+02 3 0.000000D+00 0.000000D+00-0.229243D-05 0.000000D+00-0.342236D-05 96 97 98 99 1 0.000000D+00-0.129938D-04-0.232151D-05-0.132614D-05 2-0.342236D-05-0.232151D-05 0.000000D+00-0.483313D+00 3-0.774372D+00-0.132614D-05-0.483313D+00-0.374092D-05 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1 0.103732D-03-0.187673D+01-0.356633D-04 0.726874D+01 0.104422D-03 2-0.187673D+01 0.159898D-03-0.665712D-04 0.104422D-03 0.161565D+02 3-0.356633D-04-0.665712D-04-0.973497D-05-0.182073D-04 0.105899D-03 6 7 8 9 10 1-0.182073D-04 0.934268D-04-0.293748D-04-0.375808D-04 0.391881D+01 2 0.105899D-03-0.293748D-04 0.151723D-03-0.298917D+01 0.224961D+01 3-0.103906D+02-0.375808D-04-0.298917D+01 0.772498D-04 0.628153D-04 11 12 13 14 15 1 0.224961D+01 0.628153D-04 0.698236D+01 0.190452D+01 0.192581D-04 2 0.316602D+01-0.877941D-04 0.190452D+01 0.610653D+01-0.213648D-04 3-0.877941D-04 0.180621D+02 0.192581D-04-0.213648D-04-0.224578D+01 16 17 18 19 20 1-0.255497D-04-0.773856D-05 0.597030D+01-0.391868D+01 0.224957D+01 2-0.773856D-05-0.473503D-04 0.855586D+01 0.224957D+01-0.316597D+01 3 0.597030D+01 0.855586D+01 0.146782D-04-0.838089D-04 0.192965D-03 21 22 23 24 25 1-0.838089D-04 0.698231D+01-0.190463D+01 0.254051D-04-0.247080D-03 2 0.192965D-03-0.190463D+01 0.610663D+01-0.265599D-04 0.836634D-04 3-0.180622D+02 0.254051D-04-0.265599D-04-0.224549D+01-0.597014D+01 26 27 28 29 30 1 0.836634D-04-0.597014D+01 0.512289D+01-0.406949D+01-0.149117D-04 2-0.175486D-03 0.855596D+01-0.406949D+01 0.546265D+01-0.228195D-04 3 0.855596D+01-0.195265D-03-0.149117D-04-0.228195D-04-0.158078D+01 31 32 33 34 35 1-0.509270D+01-0.247478D+01-0.124202D-04 0.413905D-04-0.516034D-05 2-0.247478D+01-0.609648D+01-0.606959D-04-0.516034D-05 0.916562D-05 3-0.124202D-04-0.606959D-04 0.928866D+01 0.104939D+02-0.350289D+01 36 37 38 39 40 1 0.104939D+02 0.910058D+01 0.455563D+01-0.223105D-05 0.376962D+01 2-0.350289D+01 0.455563D+01 0.295636D+01-0.768672D-05 0.361285D+01 3 0.737763D-04-0.223105D-05-0.768672D-05 0.167347D+01-0.392770D-05 41 42 43 44 45 1 0.361285D+01-0.392770D-05-0.223176D-04 0.740728D-05-0.131859D+01 2 0.375181D+01 0.299709D-05 0.740728D-05-0.172406D-04 0.416733D+00 3 0.299709D-05-0.415409D-01-0.131859D+01 0.416733D+00-0.268804D-04 46 47 48 49 50 1-0.512305D+01-0.406948D+01-0.123440D-04-0.509258D+01 0.247489D+01 2-0.406948D+01-0.546265D+01 0.000000D+00 0.247489D+01-0.609648D+01 3-0.123440D-04 0.000000D+00 0.158101D+01 0.354551D-04-0.718423D-04 51 52 53 54 55 1 0.354551D-04 0.921929D-04 0.000000D+00-0.104939D+02-0.910038D+01 2-0.718423D-04 0.000000D+00 0.412284D-04-0.350269D+01 0.455568D+01 3 0.928855D+01-0.104939D+02-0.350269D+01 0.110768D-03 0.375742D-04 56 57 58 59 60 1 0.455568D+01 0.375742D-04 0.376965D+01-0.361293D+01-0.225951D-04 2-0.295645D+01-0.951921D-05-0.361293D+01 0.375198D+01 0.208340D-04 3-0.951921D-05-0.167347D+01-0.225951D-04 0.208340D-04-0.415141D-01 61 62 63 64 65 1 0.812293D-04-0.401256D-04 0.131859D+01-0.691120D-04 0.545495D+01 2-0.401256D-04 0.361371D-04 0.416704D+00 0.545495D+01-0.140399D-03 3 0.131859D+01 0.416704D+00 0.632680D-04 0.424937D-04-0.143799D-05 66 67 68 69 70 1 0.424937D-04-0.109284D+02-0.289486D-04-0.355841D-04-0.938912D-05 2-0.143799D-05-0.289486D-04-0.637400D+01 0.835363D-04 0.000000D+00 3-0.121035D-03-0.355841D-04 0.835363D-04-0.634546D+01-0.583156D-04 71 72 73 74 75 1 0.000000D+00-0.583156D-04 0.977696D+01-0.392676D+01 0.173096D-05 2-0.232615D-04-0.631000D+01-0.392676D+01 0.209009D+01-0.464272D-05 3-0.631000D+01-0.146587D-04 0.173096D-05-0.464272D-05 0.151283D+01 76 77 78 79 80 1-0.390156D+01 0.308438D+01 0.131375D-05-0.205038D-05 0.317730D-05 2 0.308438D+01-0.260678D+01-0.151872D-04 0.317730D-05 0.128431D-04 3 0.131375D-05-0.151872D-04 0.176007D+01-0.111313D+01-0.726529D+00 81 82 83 84 85 1-0.111313D+01-0.977715D+01-0.392667D+01 0.297159D-05-0.390149D+01 2-0.726529D+00-0.392667D+01-0.209000D+01 0.639057D-05-0.308428D+01 3-0.106853D-04 0.297159D-05 0.639057D-05-0.151280D+01 0.100595D-04 86 87 88 89 90 1-0.308428D+01 0.100595D-04 0.397123D-05-0.997935D-05 0.111312D+01 2-0.260663D+01-0.125660D-04-0.997935D-05 0.195539D-04-0.726546D+00 3-0.125660D-04 0.176010D+01 0.111312D+01-0.726546D+00-0.717702D-05 91 92 93 94 95 1-0.170464D-04-0.119608D+01 0.136912D-05 0.140137D+00-0.871087D-04 2-0.119608D+01-0.733078D-04 0.101260D-05-0.871087D-04-0.120926D+02 3 0.136912D-05 0.101260D-05-0.632498D-05 0.124885D-05-0.501759D-05 96 97 98 99 1 0.124885D-05-0.184709D-04-0.235974D-05 0.476923D-05 2-0.501759D-05-0.235974D-05-0.513734D-05-0.187535D+00 3-0.790711D+00 0.476923D-05-0.187535D+00-0.203520D-04 Leave Link 106 at Fri Oct 31 02:34:20 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l716.exe) Dipole =-8.72692980D-06-1.05367886D+00 6.93865360D-07 Polarizability= 6.71964368D+01-4.74587446D-05 6.20945364D+01 -4.77986086D-06-1.10240750D-05 2.30233709D+01 Full mass-weighted force constant matrix: Low frequencies --- -5.6814 -0.0009 -0.0008 0.0002 11.8671 12.4391 Low frequencies --- 388.0622 428.1245 615.7018 Diagonal vibrational polarizability: 0.6935019 0.9829015 6.1845218 Diagonal vibrational hyperpolarizability: 0.0001198 -7.0119505 0.0001051 Incident light (cm**-1): 0.00 12738.85 15873.02 19455.25 27027.03 Incident light (cm**-1): 30769.23 33898.31 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 -- 388.0621 428.1244 615.7018 Red. masses -- 2.4850 3.6522 7.2648 Frc consts -- 0.2205 0.3944 1.6226 IR Inten -- 0.0000 4.0276 2.8756 Raman Activ -- 0.0286 0.6518 5.7056 Depolar (P) -- 0.7500 0.7500 0.7453 Depolar (U) -- 0.8571 0.8571 0.8540 RamAct Fr= 1-- 0.0286 0.6518 5.7056 Dep-P Fr= 1-- 0.7500 0.7500 0.7453 Dep-U Fr= 1-- 0.8571 0.8571 0.8540 RamAct Fr= 2-- 0.0422 0.7269 5.8984 Dep-P Fr= 2-- 0.7500 0.7500 0.7429 Dep-U Fr= 2-- 0.8571 0.8571 0.8525 RamAct Fr= 3-- 0.0529 0.7774 5.9989 Dep-P Fr= 3-- 0.7500 0.7500 0.7411 Dep-U Fr= 3-- 0.8571 0.8571 0.8513 RamAct Fr= 4-- 0.0743 0.8642 6.1288 Dep-P Fr= 4-- 0.7500 0.7500 0.7377 Dep-U Fr= 4-- 0.8571 0.8571 0.8490 RamAct Fr= 5-- 0.2329 1.2987 6.3631 Dep-P Fr= 5-- 0.7500 0.7500 0.7213 Dep-U Fr= 5-- 0.8571 0.8571 0.8381 RamAct Fr= 6-- 0.6375 2.0070 6.5157 Dep-P Fr= 6-- 0.7500 0.7500 0.7213 Dep-U Fr= 6-- 0.8571 0.8571 0.8381 RamAct Fr= 7-- 3.0550 4.7154 14.1608 Dep-P Fr= 7-- 0.7500 0.7500 0.6911 Dep-U Fr= 7-- 0.8571 0.8571 0.8173 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.41 0.00 2 6 0.00 0.00 0.18 0.00 0.00 -0.12 -0.21 0.02 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.12 0.21 0.02 0.00 4 6 0.00 0.00 -0.19 0.00 0.00 -0.16 -0.24 -0.04 0.00 5 1 0.00 0.00 0.51 0.00 0.00 -0.24 -0.02 -0.27 0.00 6 6 0.00 0.00 0.19 0.00 0.00 -0.16 0.24 -0.04 0.00 7 1 0.00 0.00 -0.51 0.00 0.00 -0.24 0.02 -0.27 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.27 0.00 -0.40 0.00 9 1 0.00 0.00 -0.41 0.00 0.00 -0.32 -0.08 0.26 0.00 10 1 0.00 0.00 0.41 0.00 0.00 -0.32 0.08 0.26 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.67 0.00 -0.40 0.00 4 5 6 A A A Frequencies -- 669.1000 736.0143 778.6807 Red. masses -- 6.4231 1.3749 2.1513 Frc consts -- 1.6942 0.4388 0.7685 IR Inten -- 0.7097 88.6940 26.5284 Raman Activ -- 7.9602 0.0998 0.3964 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 7.9602 0.0998 0.3964 Dep-P Fr= 1-- 0.7500 0.7500 0.7500 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 8.4895 0.1345 0.4418 Dep-P Fr= 2-- 0.7500 0.7500 0.7500 Dep-U Fr= 2-- 0.8571 0.8571 0.8571 RamAct Fr= 3-- 8.8181 0.1594 0.4769 Dep-P Fr= 3-- 0.7500 0.7500 0.7500 Dep-U Fr= 3-- 0.8571 0.8571 0.8571 RamAct Fr= 4-- 9.3363 0.2045 0.5453 Dep-P Fr= 4-- 0.7500 0.7500 0.7500 Dep-U Fr= 4-- 0.8571 0.8571 0.8571 RamAct Fr= 5-- 11.2809 0.4580 1.0289 Dep-P Fr= 5-- 0.7500 0.7500 0.7500 Dep-U Fr= 5-- 0.8571 0.8571 0.8571 RamAct Fr= 6-- 13.1339 0.9146 2.2019 Dep-P Fr= 6-- 0.7500 0.7500 0.7500 Dep-U Fr= 6-- 0.8571 0.8571 0.8571 RamAct Fr= 7-- 15.8496 2.8010 8.8725 Dep-P Fr= 7-- 0.7500 0.7500 0.7500 Dep-U Fr= 7-- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.16 2 6 0.23 0.23 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 3 6 0.23 -0.23 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 4 6 -0.24 0.24 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 5 1 0.28 0.15 0.00 0.00 0.00 -0.50 0.00 0.00 -0.01 6 6 -0.24 -0.24 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 7 1 0.28 -0.15 0.00 0.00 0.00 -0.50 0.00 0.00 -0.01 8 6 -0.16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.16 9 1 -0.34 0.05 0.00 0.00 0.00 -0.29 0.00 0.00 -0.64 10 1 -0.34 -0.05 0.00 0.00 0.00 -0.29 0.00 0.00 -0.64 11 1 0.26 0.00 0.00 0.00 0.00 -0.54 0.00 0.00 -0.26 7 8 9 A A A Frequencies -- 919.3147 966.4227 988.8214 Red. masses -- 1.2471 1.3487 6.6342 Frc consts -- 0.6210 0.7422 3.8219 IR Inten -- 0.0000 0.3055 3.9214 Raman Activ -- 0.0170 0.0358 33.5507 Depolar (P) -- 0.7500 0.7500 0.1131 Depolar (U) -- 0.8571 0.8571 0.2033 RamAct Fr= 1-- 0.0170 0.0358 33.5507 Dep-P Fr= 1-- 0.7500 0.7500 0.1131 Dep-U Fr= 1-- 0.8571 0.8571 0.2033 RamAct Fr= 2-- 0.0031 0.1038 37.6574 Dep-P Fr= 2-- 0.7500 0.7500 0.1135 Dep-U Fr= 2-- 0.8571 0.8571 0.2039 RamAct Fr= 3-- 0.0313 0.1630 40.3224 Dep-P Fr= 3-- 0.7500 0.7500 0.1138 Dep-U Fr= 3-- 0.8571 0.8571 0.2044 RamAct Fr= 4-- 0.1420 0.2811 44.6840 Dep-P Fr= 4-- 0.7500 0.7500 0.1145 Dep-U Fr= 4-- 0.8571 0.8571 0.2055 RamAct Fr= 5-- 1.5764 0.9597 62.2489 Dep-P Fr= 5-- 0.7500 0.7500 0.1202 Dep-U Fr= 5-- 0.8571 0.8571 0.2145 RamAct Fr= 6-- 5.7903 1.9012 79.5136 Dep-P Fr= 6-- 0.7500 0.7500 0.1346 Dep-U Fr= 6-- 0.8571 0.8571 0.2373 RamAct Fr= 7-- 30.5074 4.0338 103.9083 Dep-P Fr= 7-- 0.7500 0.7500 0.2318 Dep-U Fr= 7-- 0.8571 0.8571 0.3764 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.43 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.10 0.13 0.00 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.10 -0.13 0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.30 -0.21 0.00 5 1 0.00 0.00 0.42 0.00 0.00 -0.57 0.14 0.00 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.03 -0.30 -0.21 0.00 7 1 0.00 0.00 -0.42 0.00 0.00 -0.57 -0.14 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 9 1 0.00 0.00 0.56 0.00 0.00 0.13 0.20 -0.45 0.00 10 1 0.00 0.00 -0.56 0.00 0.00 0.13 -0.20 -0.45 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.54 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1017.6305 1041.6391 1048.5966 Red. masses -- 1.4899 4.2804 1.3493 Frc consts -- 0.9090 2.7363 0.8741 IR Inten -- 0.0000 6.9653 0.0358 Raman Activ -- 0.8603 24.5411 0.0358 Depolar (P) -- 0.7500 0.1345 0.7500 Depolar (U) -- 0.8571 0.2371 0.8571 RamAct Fr= 1-- 0.8603 24.5411 0.0358 Dep-P Fr= 1-- 0.7500 0.1345 0.7500 Dep-U Fr= 1-- 0.8571 0.2371 0.8571 RamAct Fr= 2-- 0.8750 27.8558 0.0393 Dep-P Fr= 2-- 0.7500 0.1334 0.7500 Dep-U Fr= 2-- 0.8571 0.2353 0.8571 RamAct Fr= 3-- 0.8790 30.0171 0.0410 Dep-P Fr= 3-- 0.7500 0.1324 0.7500 Dep-U Fr= 3-- 0.8571 0.2339 0.8571 RamAct Fr= 4-- 0.8770 33.5735 0.0427 Dep-P Fr= 4-- 0.7500 0.1306 0.7500 Dep-U Fr= 4-- 0.8571 0.2310 0.8571 RamAct Fr= 5-- 0.7735 48.3208 0.0335 Dep-P Fr= 5-- 0.7500 0.1165 0.7500 Dep-U Fr= 5-- 0.8571 0.2087 0.8571 RamAct Fr= 6-- 0.5293 64.9966 0.0049 Dep-P Fr= 6-- 0.7500 0.0842 0.7500 Dep-U Fr= 6-- 0.8571 0.1553 0.8571 RamAct Fr= 7-- 0.0300 125.9738 0.2008 Dep-P Fr= 7-- 0.7500 0.0021 0.7500 Dep-U Fr= 7-- 0.8571 0.0041 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.11 0.18 0.19 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.11 -0.18 0.19 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 0.10 0.06 0.02 0.00 0.00 0.00 0.09 5 1 0.00 0.00 0.54 0.04 0.44 0.00 0.00 0.00 0.19 6 6 0.00 0.00 -0.10 -0.06 0.02 0.00 0.00 0.00 0.09 7 1 0.00 0.00 -0.54 -0.04 0.44 0.00 0.00 0.00 0.19 8 6 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 -0.12 9 1 0.00 0.00 -0.43 0.18 0.21 0.00 0.00 0.00 -0.48 10 1 0.00 0.00 0.43 -0.18 0.21 0.00 0.00 0.00 -0.48 11 1 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.66 13 14 15 A A A Frequencies -- 1077.0988 1090.3632 1194.5055 Red. masses -- 1.8491 1.9814 1.0932 Frc consts -- 1.2639 1.3879 0.9190 IR Inten -- 0.2611 5.1289 1.1395 Raman Activ -- 0.3151 0.5918 3.0482 Depolar (P) -- 0.7500 0.5615 0.7500 Depolar (U) -- 0.8571 0.7192 0.8571 RamAct Fr= 1-- 0.3151 0.5918 3.0482 Dep-P Fr= 1-- 0.7500 0.5615 0.7500 Dep-U Fr= 1-- 0.8571 0.7192 0.8571 RamAct Fr= 2-- 0.3388 0.6261 2.9406 Dep-P Fr= 2-- 0.7500 0.5346 0.7500 Dep-U Fr= 2-- 0.8571 0.6968 0.8571 RamAct Fr= 3-- 0.3546 0.6495 2.8709 Dep-P Fr= 3-- 0.7500 0.5177 0.7500 Dep-U Fr= 3-- 0.8571 0.6822 0.8571 RamAct Fr= 4-- 0.3815 0.6900 2.7582 Dep-P Fr= 4-- 0.7500 0.4906 0.7500 Dep-U Fr= 4-- 0.8571 0.6583 0.8571 RamAct Fr= 5-- 0.5017 0.9016 2.3336 Dep-P Fr= 5-- 0.7500 0.3870 0.7500 Dep-U Fr= 5-- 0.8571 0.5581 0.8571 RamAct Fr= 6-- 0.6409 1.3196 1.9630 Dep-P Fr= 6-- 0.7500 0.2880 0.7500 Dep-U Fr= 6-- 0.8571 0.4472 0.8571 RamAct Fr= 7-- 0.8783 4.9772 1.5112 Dep-P Fr= 7-- 0.7500 0.2147 0.7500 Dep-U Fr= 7-- 0.8571 0.3536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 2 6 -0.07 -0.11 0.00 0.15 0.03 0.00 0.01 0.00 0.00 3 6 -0.07 0.11 0.00 -0.15 0.03 0.00 0.01 0.00 0.00 4 6 -0.07 0.08 0.00 -0.14 -0.01 0.00 0.02 0.03 0.00 5 1 0.11 -0.39 0.00 0.22 -0.08 0.00 0.06 -0.07 0.00 6 6 -0.07 -0.08 0.00 0.14 -0.01 0.00 0.02 -0.03 0.00 7 1 0.11 0.39 0.00 -0.22 -0.08 0.00 0.06 0.07 0.00 8 6 0.09 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 9 1 0.07 0.36 0.00 -0.40 -0.49 0.00 0.24 0.44 0.00 10 1 0.07 -0.36 0.00 0.40 -0.49 0.00 0.24 -0.44 0.00 11 1 0.56 0.00 0.00 0.00 0.03 0.00 -0.69 0.00 0.00 16 17 18 A A A Frequencies -- 1248.9857 1307.3404 1394.2825 Red. masses -- 1.2780 9.4486 1.1962 Frc consts -- 1.1747 9.5147 1.3701 IR Inten -- 2.3699 0.0392 0.0026 Raman Activ -- 8.9568 2.2477 0.5265 Depolar (P) -- 0.6926 0.7500 0.7500 Depolar (U) -- 0.8184 0.8571 0.8571 RamAct Fr= 1-- 8.9568 2.2477 0.5265 Dep-P Fr= 1-- 0.6926 0.7500 0.7500 Dep-U Fr= 1-- 0.8184 0.8571 0.8571 RamAct Fr= 2-- 9.1514 2.3373 0.4976 Dep-P Fr= 2-- 0.6909 0.7500 0.7500 Dep-U Fr= 2-- 0.8172 0.8571 0.8571 RamAct Fr= 3-- 9.2785 2.3884 0.4794 Dep-P Fr= 3-- 0.6896 0.7500 0.7500 Dep-U Fr= 3-- 0.8163 0.8571 0.8571 RamAct Fr= 4-- 9.4930 2.4628 0.4507 Dep-P Fr= 4-- 0.6869 0.7500 0.7500 Dep-U Fr= 4-- 0.8144 0.8571 0.8571 RamAct Fr= 5-- 10.6163 2.6942 0.3486 Dep-P Fr= 5-- 0.6622 0.7500 0.7500 Dep-U Fr= 5-- 0.7968 0.8571 0.8571 RamAct Fr= 6-- 13.3101 2.8806 0.2667 Dep-P Fr= 6-- 0.5898 0.7500 0.7500 Dep-U Fr= 6-- 0.7420 0.8571 0.8571 RamAct Fr= 7-- 49.0555 3.1507 0.1759 Dep-P Fr= 7-- 0.3849 0.7500 0.7500 Dep-U Fr= 7-- 0.5559 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.00 0.42 0.00 0.00 -0.06 0.00 0.00 2 6 -0.09 0.05 0.00 -0.23 0.32 0.00 -0.02 0.04 0.00 3 6 0.09 0.05 0.00 -0.23 -0.32 0.00 -0.02 -0.04 0.00 4 6 0.00 -0.04 0.00 -0.14 -0.25 0.00 0.02 0.03 0.00 5 1 -0.35 0.44 0.00 -0.04 0.07 0.00 0.33 -0.49 0.00 6 6 0.00 -0.04 0.00 -0.14 0.25 0.00 0.02 -0.03 0.00 7 1 0.35 0.44 0.00 -0.04 -0.07 0.00 0.33 0.49 0.00 8 6 0.00 0.00 0.00 0.28 0.00 0.00 0.07 0.00 0.00 9 1 -0.18 -0.38 0.00 0.08 0.17 0.00 -0.14 -0.26 0.00 10 1 0.18 -0.38 0.00 0.08 -0.17 0.00 -0.14 0.26 0.00 11 1 0.00 -0.01 0.00 -0.43 0.00 0.00 -0.34 0.00 0.00 19 20 21 A A A Frequencies -- 1469.3270 1498.7253 1613.0752 Red. masses -- 1.9823 1.7770 5.0641 Frc consts -- 2.5215 2.3517 7.7636 IR Inten -- 31.9961 8.8476 16.8904 Raman Activ -- 0.0569 2.9094 12.4416 Depolar (P) -- 0.7500 0.6627 0.6669 Depolar (U) -- 0.8571 0.7971 0.8002 RamAct Fr= 1-- 0.0569 2.9094 12.4416 Dep-P Fr= 1-- 0.7500 0.6627 0.6669 Dep-U Fr= 1-- 0.8571 0.7971 0.8002 RamAct Fr= 2-- 0.0933 3.0837 12.6968 Dep-P Fr= 2-- 0.7500 0.6567 0.6535 Dep-U Fr= 2-- 0.8571 0.7928 0.7904 RamAct Fr= 3-- 0.1208 3.1929 12.8184 Dep-P Fr= 3-- 0.7500 0.6534 0.6446 Dep-U Fr= 3-- 0.8571 0.7904 0.7839 RamAct Fr= 4-- 0.1722 3.3675 12.9609 Dep-P Fr= 4-- 0.7500 0.6489 0.6300 Dep-U Fr= 4-- 0.8571 0.7871 0.7730 RamAct Fr= 5-- 0.4506 4.0670 13.1467 Dep-P Fr= 5-- 0.7500 0.6436 0.5771 Dep-U Fr= 5-- 0.8571 0.7832 0.7318 RamAct Fr= 6-- 0.8323 4.8854 13.2594 Dep-P Fr= 6-- 0.7500 0.6612 0.5585 Dep-U Fr= 6-- 0.8571 0.7961 0.7168 RamAct Fr= 7-- 1.5551 7.2005 17.7640 Dep-P Fr= 7-- 0.7500 0.7303 0.7154 Dep-U Fr= 7-- 0.8571 0.8441 0.8341 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 2 6 -0.06 -0.08 0.00 -0.10 0.09 0.00 -0.06 0.25 0.00 3 6 -0.06 0.08 0.00 0.10 0.09 0.00 0.06 0.25 0.00 4 6 0.01 0.14 0.00 0.09 0.06 0.00 -0.09 -0.30 0.00 5 1 -0.29 0.24 0.00 0.27 -0.48 0.00 0.27 -0.19 0.00 6 6 0.01 -0.14 0.00 -0.09 0.06 0.00 0.09 -0.30 0.00 7 1 -0.29 -0.24 0.00 -0.27 -0.48 0.00 -0.27 -0.19 0.00 8 6 0.08 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 9 1 -0.25 -0.31 0.00 -0.13 -0.37 0.00 0.27 0.34 0.00 10 1 -0.25 0.31 0.00 0.13 -0.37 0.00 -0.27 0.34 0.00 11 1 -0.56 0.00 0.00 0.00 -0.09 0.00 0.00 0.20 0.00 22 23 24 A A A Frequencies -- 1615.5310 3198.4476 3200.6131 Red. masses -- 5.5967 1.0872 1.0877 Frc consts -- 8.6062 6.5532 6.5650 IR Inten -- 5.3858 0.2629 14.0655 Raman Activ -- 10.5344 32.5354 102.0047 Depolar (P) -- 0.7500 0.3861 0.7500 Depolar (U) -- 0.8571 0.5572 0.8571 RamAct Fr= 1-- 10.5344 32.5354 102.0047 Dep-P Fr= 1-- 0.7500 0.3861 0.7500 Dep-U Fr= 1-- 0.8571 0.5572 0.8571 RamAct Fr= 2-- 11.4954 33.9011 107.5355 Dep-P Fr= 2-- 0.7500 0.3912 0.7500 Dep-U Fr= 2-- 0.8571 0.5624 0.8571 RamAct Fr= 3-- 12.1062 34.6944 110.7626 Dep-P Fr= 3-- 0.7500 0.3943 0.7500 Dep-U Fr= 3-- 0.8571 0.5656 0.8571 RamAct Fr= 4-- 13.0895 35.8649 115.5296 Dep-P Fr= 4-- 0.7500 0.3992 0.7500 Dep-U Fr= 4-- 0.8571 0.5706 0.8571 RamAct Fr= 5-- 16.9444 39.4681 130.0592 Dep-P Fr= 5-- 0.7500 0.4185 0.7500 Dep-U Fr= 5-- 0.8571 0.5900 0.8571 RamAct Fr= 6-- 20.7404 41.8961 139.6489 Dep-P Fr= 6-- 0.7500 0.4423 0.7500 Dep-U Fr= 6-- 0.8571 0.6133 0.8571 RamAct Fr= 7-- 26.2776 43.9498 148.3371 Dep-P Fr= 7-- 0.7500 0.5330 0.7500 Dep-U Fr= 7-- 0.8571 0.6954 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.18 0.10 0.00 -0.03 -0.02 0.00 -0.04 -0.03 0.00 3 6 -0.18 -0.10 0.00 0.03 -0.02 0.00 -0.04 0.03 0.00 4 6 0.22 0.08 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 5 1 0.07 -0.27 0.00 0.34 0.22 0.00 0.53 0.35 0.00 6 6 0.22 -0.08 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 7 1 0.07 0.27 0.00 -0.35 0.22 0.00 0.53 -0.35 0.00 8 6 -0.41 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 9 1 0.09 -0.22 0.00 -0.39 0.21 0.00 -0.28 0.14 0.00 10 1 0.09 0.22 0.00 0.39 0.21 0.00 -0.27 -0.14 0.00 11 1 0.57 0.00 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3211.0276 3227.2292 3240.5858 Red. masses -- 1.0940 1.0965 1.1026 Frc consts -- 6.6461 6.7287 6.8223 IR Inten -- 15.6115 50.8215 7.4019 Raman Activ -- 68.4289 7.4293 293.5661 Depolar (P) -- 0.4902 0.7500 0.0980 Depolar (U) -- 0.6579 0.8571 0.1786 RamAct Fr= 1-- 68.4289 7.4293 293.5661 Dep-P Fr= 1-- 0.4902 0.7500 0.0980 Dep-U Fr= 1-- 0.6579 0.8571 0.1786 RamAct Fr= 2-- 72.1714 7.7198 300.9658 Dep-P Fr= 2-- 0.4931 0.7500 0.0978 Dep-U Fr= 2-- 0.6605 0.8571 0.1782 RamAct Fr= 3-- 74.4216 7.8842 304.9389 Dep-P Fr= 3-- 0.4947 0.7500 0.0976 Dep-U Fr= 3-- 0.6620 0.8571 0.1779 RamAct Fr= 4-- 77.8617 8.1203 310.3371 Dep-P Fr= 4-- 0.4971 0.7500 0.0973 Dep-U Fr= 4-- 0.6641 0.8571 0.1773 RamAct Fr= 5-- 89.7111 8.7902 323.0911 Dep-P Fr= 5-- 0.5045 0.7500 0.0959 Dep-U Fr= 5-- 0.6706 0.8571 0.1750 RamAct Fr= 6-- 99.7033 9.1898 327.6009 Dep-P Fr= 6-- 0.5096 0.7500 0.0951 Dep-U Fr= 6-- 0.6751 0.8571 0.1737 RamAct Fr= 7-- 112.4700 9.5165 323.2147 Dep-P Fr= 7-- 0.5195 0.7500 0.1048 Dep-U Fr= 7-- 0.6838 0.8571 0.1897 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.03 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 3 6 -0.04 0.03 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 4 6 0.00 -0.01 0.00 0.05 -0.03 0.00 -0.04 0.02 0.00 5 1 -0.42 -0.28 0.00 -0.26 -0.17 0.00 0.22 0.15 0.00 6 6 0.00 -0.01 0.00 0.05 0.03 0.00 0.04 0.02 0.00 7 1 0.42 -0.28 0.00 -0.26 0.17 0.00 -0.22 0.15 0.00 8 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 9 1 -0.06 0.04 0.00 -0.56 0.30 0.00 0.48 -0.26 0.00 10 1 0.06 0.04 0.00 -0.56 -0.30 0.00 -0.48 -0.26 0.00 11 1 0.00 -0.68 0.00 0.01 0.00 0.00 0.00 -0.50 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 79.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.59493 315.67491 622.26983 X 0.00002 1.00000 0.00000 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28250 0.27438 0.13919 Rotational constants (GHZ): 5.88640 5.71709 2.90026 Zero-point vibrational energy 234379.8 (Joules/Mol) 56.01812 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 558.33 615.97 885.86 962.68 1058.96 (Kelvin) 1120.35 1322.69 1390.46 1422.69 1464.14 1498.68 1508.69 1549.70 1568.79 1718.62 1797.01 1880.97 2006.06 2114.03 2156.33 2320.85 2324.39 4601.85 4604.96 4619.95 4643.26 4662.47 Zero-point correction= 0.089271 (Hartree/Particle) Thermal correction to Energy= 0.093514 Thermal correction to Enthalpy= 0.094458 Thermal correction to Gibbs Free Energy= 0.061854 Sum of electronic and zero-point Energies= -248.150151 Sum of electronic and thermal Energies= -248.145907 Sum of electronic and thermal Enthalpies= -248.144963 Sum of electronic and thermal Free Energies= -248.177567 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.681 15.985 68.622 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 25.602 Vibrational 56.904 10.023 4.003 Vibration 1 0.756 1.496 1.008 Vibration 2 0.790 1.409 0.865 Vibration 3 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.354245D-28 -28.450697 -65.510150 Total V=0 0.408154D+13 12.610824 29.037496 Vib (Bot) 0.145989D-40 -40.835679 -94.027625 Vib (Bot) 1 0.463276D+00 -0.334161 -0.769433 Vib (Bot) 2 0.407576D+00 -0.389791 -0.897527 Vib (Bot) 3 0.238595D+00 -0.622338 -1.432986 Vib (V=0) 0.168206D+01 0.225842 0.520021 Vib (V=0) 1 0.118163D+01 0.072483 0.166898 Vib (V=0) 2 0.114507D+01 0.058833 0.135468 Vib (V=0) 3 0.105401D+01 0.022845 0.052603 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276213D+08 7.441244 17.134097 Rotational 0.878493D+05 4.943738 11.383378 pyrOptlanl2dzRdFreq.gjf IR Spectrum 33333 11 11 1 1 1 1 11111 22221 66 44 3 3 2 1 00000999 7 7 6 6 43 42109 11 96 9 0 4 9 97441861 7 3 6 1 28 17118 63 99 4 7 9 5 07928969 9 6 9 6 88 XXXXX XX XX X X XX X XX X X X X X XXXX X XX X X X XXX X X X X XX 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 pyrOptlanl2dzRdFreq.gjf Raman Spectrum 33333 11 11 1 1 1 1 11111 22221 66 44 3 3 2 1 00000999 7 7 6 6 43 42109 11 96 9 0 4 9 97441861 7 3 6 1 28 17118 63 99 4 7 9 5 07928969 9 6 9 6 88 XXXXX XX XX X X X X XX XXX X X X X X X XXX X X X XX X XX X XX X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000000000 5 1 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 1 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 1 0.000000000 0.000000000 0.000000000 10 1 0.000000000 0.000000000 0.000000000 11 1 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000000( 1) 0.000000( 12) 0.000000( 23) 2 C 0.000000( 2) 0.000000( 13) 0.000000( 24) 3 C 0.000000( 3) 0.000000( 14) 0.000000( 25) 4 C 0.000000( 4) 0.000000( 15) 0.000000( 26) 5 H 0.000000( 5) 0.000000( 16) 0.000000( 27) 6 C 0.000000( 6) 0.000000( 17) 0.000000( 28) 7 H 0.000000( 7) 0.000000( 18) 0.000000( 29) 8 C 0.000000( 8) 0.000000( 19) 0.000000( 30) 9 H 0.000000( 9) 0.000000( 20) 0.000000( 31) 10 H 0.000000( 10) 0.000000( 21) 0.000000( 32) 11 H 0.000000( 11) 0.000000( 22) 0.000000( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000000000 RMS 0.000000000 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.641211D+00 2 0.000000D+00 0.371158D+00 3 0.000000D+00 0.000000D+00 0.994465D-01 4 -0.278064D+00 0.910908D-01 0.000000D+00 0.730505D+00 5 0.798678D-01 -0.163571D+00 0.000000D+00 0.653405D-01 0.676897D+00 6 0.000000D+00 0.000000D+00 -0.712626D-01 0.000000D+00 0.000000D+00 7 -0.278063D+00 -0.910901D-01 0.000000D+00 -0.900364D-01 0.175361D-01 8 -0.798673D-01 -0.163570D+00 0.000000D+00 -0.175362D-01 0.534660D-01 9 0.000000D+00 0.000000D+00 -0.712628D-01 0.000000D+00 0.000000D+00 10 0.268544D-01 0.380309D-01 0.000000D+00 -0.133661D+00 0.307422D-01 11 0.918223D-01 -0.295200D-01 0.000000D+00 -0.326700D-01 -0.327364D+00 12 0.000000D+00 0.000000D+00 0.248416D-01 0.000000D+00 0.000000D+00 13 -0.308753D-01 -0.914369D-02 0.000000D+00 -0.247653D+00 -0.134509D+00 14 0.224827D-01 0.112008D-01 0.000000D+00 -0.138040D+00 -0.149964D+00 15 0.000000D+00 0.000000D+00 -0.399203D-02 0.000000D+00 0.000000D+00 16 0.268545D-01 -0.380308D-01 0.000000D+00 -0.175436D-01 0.246342D-01 17 -0.918222D-01 -0.295199D-01 0.000000D+00 0.402527D-01 -0.557598D-01 18 0.000000D+00 0.000000D+00 0.248416D-01 0.000000D+00 0.000000D+00 19 -0.308752D-01 0.914365D-02 0.000000D+00 -0.163467D-02 -0.189780D-02 20 -0.224827D-01 0.112008D-01 0.000000D+00 -0.486962D-02 0.163335D-03 21 0.000000D+00 0.000000D+00 -0.399205D-02 0.000000D+00 0.000000D+00 22 -0.800390D-01 0.000000D+00 0.000000D+00 0.401239D-01 -0.742265D-01 23 0.000000D+00 0.407970D-02 0.000000D+00 -0.347541D-01 -0.276210D-01 24 0.000000D+00 0.000000D+00 -0.109310D-01 0.000000D+00 0.000000D+00 25 0.188628D-02 -0.417841D-03 0.000000D+00 0.207158D-02 -0.619006D-02 26 0.342275D-03 -0.611389D-02 0.000000D+00 0.314980D-01 -0.631311D-02 27 0.000000D+00 0.000000D+00 0.819562D-02 0.000000D+00 0.000000D+00 28 0.188628D-02 0.417844D-03 0.000000D+00 0.666647D-03 0.981907D-03 29 -0.342274D-03 -0.611389D-02 0.000000D+00 0.232963D-02 -0.113023D-02 30 0.000000D+00 0.000000D+00 0.819562D-02 0.000000D+00 0.000000D+00 31 -0.775543D-03 0.000000D+00 0.000000D+00 -0.477457D-02 -0.227903D-02 32 0.000000D+00 0.769554D-03 0.000000D+00 -0.264169D-02 0.119638D-02 33 0.000000D+00 0.000000D+00 -0.408045D-02 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.162307D+00 7 0.000000D+00 0.730503D+00 8 0.000000D+00 -0.653401D-01 0.676896D+00 9 0.567588D-02 0.000000D+00 0.000000D+00 0.162308D+00 10 0.000000D+00 -0.175437D-01 -0.246341D-01 0.000000D+00 0.744392D+00 11 0.000000D+00 -0.402527D-01 -0.557598D-01 0.000000D+00 -0.379203D-01 12 -0.746382D-01 0.000000D+00 0.000000D+00 -0.108579D-01 0.000000D+00 13 0.000000D+00 -0.163467D-02 0.189779D-02 0.000000D+00 0.471615D-02 14 0.000000D+00 0.486963D-02 0.163344D-03 0.000000D+00 -0.272104D-01 15 -0.420140D-01 0.000000D+00 0.000000D+00 0.106452D-01 0.000000D+00 16 0.000000D+00 -0.133661D+00 -0.307424D-01 0.000000D+00 -0.535553D-01 17 0.000000D+00 0.326699D-01 -0.327364D+00 0.000000D+00 0.158114D-01 18 -0.108579D-01 0.000000D+00 0.000000D+00 -0.746382D-01 0.000000D+00 19 0.000000D+00 -0.247652D+00 0.134508D+00 0.000000D+00 0.458288D-04 20 0.000000D+00 0.138039D+00 -0.149964D+00 0.000000D+00 -0.117286D-02 21 0.106452D-01 0.104091D-05 0.000000D+00 -0.420142D-01 0.000000D+00 22 0.000000D+00 0.401238D-01 0.742266D-01 0.000000D+00 -0.289631D+00 23 0.000000D+00 0.347541D-01 -0.276211D-01 0.000000D+00 -0.124698D+00 24 0.101671D-01 0.000000D+00 0.000000D+00 0.101671D-01 0.000000D+00 25 0.000000D+00 0.666652D-03 -0.981910D-03 0.000000D+00 -0.283462D+00 26 0.000000D+00 -0.232963D-02 -0.113023D-02 0.000000D+00 0.121310D+00 27 0.177375D-02 0.000000D+00 0.000000D+00 -0.384254D-03 0.000000D+00 28 0.000000D+00 0.207157D-02 0.619007D-02 0.000000D+00 -0.245518D-02 29 0.000000D+00 -0.314981D-01 -0.631316D-02 0.000000D+00 0.382787D-02 30 -0.384253D-03 0.000000D+00 0.000000D+00 0.177376D-02 0.000000D+00 31 0.000000D+00 -0.477457D-02 0.227903D-02 0.000000D+00 0.429951D-02 32 0.000000D+00 0.264169D-02 0.119639D-02 0.000000D+00 0.591304D-02 33 0.858771D-02 0.000000D+00 0.000000D+00 0.858771D-02 0.000000D+00 11 12 13 14 15 11 0.677747D+00 12 0.000000D+00 0.141629D+00 13 0.638272D-02 0.000000D+00 0.274293D+00 14 -0.100477D-01 0.000000D+00 0.135399D+00 0.153882D+00 15 0.000000D+00 0.699958D-02 0.000000D+00 0.000000D+00 0.267580D-01 16 -0.158114D-01 0.000000D+00 0.458231D-04 0.117286D-02 0.000000D+00 17 0.655033D-01 0.000000D+00 0.326728D-03 -0.301209D-03 0.000000D+00 18 0.000000D+00 0.717685D-02 0.000000D+00 0.000000D+00 -0.596591D-03 19 -0.326728D-03 0.000000D+00 -0.767603D-03 0.523131D-03 0.000000D+00 20 -0.301211D-03 0.000000D+00 -0.523131D-03 0.409727D-03 0.000000D+00 21 0.000000D+00 -0.596590D-03 0.000000D+00 0.000000D+00 0.504120D-03 22 -0.674608D-01 0.000000D+00 0.115669D-02 0.157832D-02 0.000000D+00 23 -0.185583D+00 0.000000D+00 0.134732D-02 -0.510789D-02 0.000000D+00 24 0.000000D+00 -0.686130D-01 0.000000D+00 0.000000D+00 0.699125D-02 25 0.121796D+00 0.000000D+00 0.653719D-03 0.636737D-03 0.000000D+00 26 -0.123808D+00 0.000000D+00 -0.979832D-03 0.334225D-03 0.000000D+00 27 0.000000D+00 -0.398429D-01 0.000000D+00 0.000000D+00 -0.307701D-02 28 0.357783D-02 0.000000D+00 -0.605617D-04 -0.116785D-03 0.000000D+00 29 -0.101752D-02 0.000000D+00 -0.274096D-03 0.128607D-03 0.000000D+00 30 0.000000D+00 0.826697D-02 0.000000D+00 0.000000D+00 -0.192886D-02 31 -0.291365D-01 0.000000D+00 0.124852D-03 -0.129471D-02 0.000000D+00 32 -0.984999D-02 0.000000D+00 0.768738D-04 -0.697965D-03 0.000000D+00 33 0.000000D+00 0.563434D-02 0.000000D+00 0.000000D+00 -0.289704D-03 16 17 18 19 20 16 0.744393D+00 17 0.379201D-01 0.677747D+00 18 0.000000D+00 0.000000D+00 0.141629D+00 19 0.471612D-02 -0.638270D-02 0.000000D+00 0.274292D+00 20 0.272104D-01 -0.100477D-01 0.000000D+00 -0.135398D+00 0.153882D+00 21 0.000000D+00 0.000000D+00 0.699958D-02 0.000000D+00 0.000000D+00 22 -0.289632D+00 0.674613D-01 0.000000D+00 0.115669D-02 -0.157832D-02 23 0.124699D+00 -0.185583D+00 0.000000D+00 -0.134731D-02 -0.510790D-02 24 0.000000D+00 0.000000D+00 -0.686129D-01 0.000000D+00 0.000000D+00 25 -0.245519D-02 -0.357784D-02 0.000000D+00 -0.605629D-04 0.116785D-03 26 -0.382787D-02 -0.101753D-02 0.000000D+00 0.274096D-03 0.128606D-03 27 0.000000D+00 0.000000D+00 0.826696D-02 0.000000D+00 0.000000D+00 28 -0.283463D+00 -0.121796D+00 0.000000D+00 0.653724D-03 -0.636732D-03 29 -0.121311D+00 -0.123808D+00 0.000000D+00 0.979830D-03 0.334220D-03 30 0.000000D+00 0.000000D+00 -0.398428D-01 0.000000D+00 0.000000D+00 31 0.429952D-02 0.291365D-01 0.000000D+00 0.124850D-03 0.129471D-02 32 -0.591303D-02 -0.984994D-02 0.000000D+00 -0.768732D-04 -0.697963D-03 33 0.000000D+00 0.000000D+00 0.563434D-02 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.267583D-01 22 0.000000D+00 0.666914D+00 23 0.000000D+00 0.000000D+00 0.759093D+00 24 0.699124D-02 0.000000D+00 0.000000D+00 0.149041D+00 25 0.000000D+00 -0.157364D-01 0.168630D-01 0.000000D+00 0.296533D+00 26 0.000000D+00 -0.179906D-01 0.104614D-01 0.000000D+00 -0.128184D+00 27 -0.192885D-02 0.000000D+00 0.000000D+00 0.385836D-02 0.000000D+00 28 0.000000D+00 -0.157364D-01 -0.168630D-01 0.000000D+00 -0.827495D-03 29 0.000000D+00 0.179906D-01 0.104614D-01 0.000000D+00 0.592528D-03 30 -0.307701D-02 0.000000D+00 0.000000D+00 0.385837D-02 0.000000D+00 31 0.000000D+00 -0.587005D-01 0.000000D+00 0.000000D+00 0.729868D-03 32 0.000000D+00 0.000000D+00 -0.347471D+00 0.000000D+00 -0.653392D-03 33 -0.289703D-03 0.000000D+00 0.000000D+00 -0.429174D-01 0.000000D+00 26 27 28 29 30 26 0.126101D+00 27 0.000000D+00 0.270447D-01 28 -0.592526D-03 0.000000D+00 0.296534D+00 29 0.385532D-03 0.000000D+00 0.128184D+00 0.126101D+00 30 0.000000D+00 0.266938D-03 0.000000D+00 0.000000D+00 0.270446D-01 31 0.479406D-03 0.000000D+00 0.729869D-03 -0.479416D-03 0.000000D+00 32 0.972123D-03 0.000000D+00 0.653393D-03 0.972118D-03 0.000000D+00 33 0.000000D+00 -0.417338D-02 0.000000D+00 0.000000D+00 -0.417338D-02 31 32 33 31 0.587167D-01 32 0.000000D+00 0.363461D+00 33 0.000000D+00 0.000000D+00 0.274799D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.641211D+00 2 -0.278064D+00 0.730505D+00 3 -0.278063D+00 -0.900364D-01 0.730503D+00 4 0.268544D-01 -0.133661D+00 -0.175437D-01 0.744392D+00 5 -0.308753D-01 -0.247653D+00 -0.163467D-02 0.471615D-02 0.274293D+00 6 0.268545D-01 -0.175436D-01 -0.133661D+00 -0.535553D-01 0.458231D-04 7 -0.308752D-01 -0.163467D-02 -0.247652D+00 0.458288D-04 -0.767603D-03 8 -0.800390D-01 0.401239D-01 0.401238D-01 -0.289631D+00 0.115669D-02 9 0.188628D-02 0.207158D-02 0.666652D-03 -0.283462D+00 0.653719D-03 10 0.188628D-02 0.666647D-03 0.207157D-02 -0.245518D-02 -0.605617D-04 11 -0.775543D-03 -0.477457D-02 -0.477457D-02 0.429951D-02 0.124852D-03 12 0.000000D+00 0.910908D-01 -0.910901D-01 0.380309D-01 -0.914369D-02 13 0.798678D-01 0.653405D-01 0.175361D-01 0.307422D-01 -0.134509D+00 14 -0.798673D-01 -0.175362D-01 -0.653401D-01 -0.246341D-01 0.189779D-02 15 0.918223D-01 -0.326700D-01 -0.402527D-01 -0.379203D-01 0.638272D-02 16 0.224827D-01 -0.138040D+00 0.486963D-02 -0.272104D-01 0.135399D+00 17 -0.918222D-01 0.402527D-01 0.326699D-01 0.158114D-01 0.326728D-03 18 -0.224827D-01 -0.486962D-02 0.138039D+00 -0.117286D-02 -0.523131D-03 19 0.000000D+00 -0.347541D-01 0.347541D-01 -0.124698D+00 0.134732D-02 20 0.342275D-03 0.314980D-01 -0.232963D-02 0.121310D+00 -0.979832D-03 21 -0.342274D-03 0.232963D-02 -0.314981D-01 0.382787D-02 -0.274096D-03 22 0.000000D+00 -0.264169D-02 0.264169D-02 0.591304D-02 0.768738D-04 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.104091D-05 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.744393D+00 7 0.471612D-02 0.274292D+00 8 -0.289632D+00 0.115669D-02 0.666914D+00 9 -0.245519D-02 -0.605629D-04 -0.157364D-01 0.296533D+00 10 -0.283463D+00 0.653724D-03 -0.157364D-01 -0.827495D-03 0.296534D+00 11 0.429952D-02 0.124850D-03 -0.587005D-01 0.729868D-03 0.729869D-03 12 -0.380308D-01 0.914365D-02 0.000000D+00 -0.417841D-03 0.417844D-03 13 0.246342D-01 -0.189780D-02 -0.742265D-01 -0.619006D-02 0.981907D-03 14 -0.307424D-01 0.134508D+00 0.742266D-01 -0.981910D-03 0.619007D-02 15 -0.158114D-01 -0.326728D-03 -0.674608D-01 0.121796D+00 0.357783D-02 16 0.117286D-02 0.523131D-03 0.157832D-02 0.636737D-03 -0.116785D-03 17 0.379201D-01 -0.638270D-02 0.674613D-01 -0.357784D-02 -0.121796D+00 18 0.272104D-01 -0.135398D+00 -0.157832D-02 0.116785D-03 -0.636732D-03 19 0.124699D+00 -0.134731D-02 0.000000D+00 0.168630D-01 -0.168630D-01 20 -0.382787D-02 0.274096D-03 -0.179906D-01 -0.128184D+00 -0.592526D-03 21 -0.121311D+00 0.979830D-03 0.179906D-01 0.592528D-03 0.128184D+00 22 -0.591303D-02 -0.768732D-04 0.000000D+00 -0.653392D-03 0.653393D-03 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.587167D-01 12 0.000000D+00 0.371158D+00 13 -0.227903D-02 -0.163571D+00 0.676897D+00 14 0.227903D-02 -0.163570D+00 0.534660D-01 0.676896D+00 15 -0.291365D-01 -0.295200D-01 -0.327364D+00 -0.557598D-01 0.677747D+00 16 -0.129471D-02 0.112008D-01 -0.149964D+00 0.163344D-03 -0.100477D-01 17 0.291365D-01 -0.295199D-01 -0.557598D-01 -0.327364D+00 0.655033D-01 18 0.129471D-02 0.112008D-01 0.163335D-03 -0.149964D+00 -0.301211D-03 19 0.000000D+00 0.407970D-02 -0.276210D-01 -0.276211D-01 -0.185583D+00 20 0.479406D-03 -0.611389D-02 -0.631311D-02 -0.113023D-02 -0.123808D+00 21 -0.479416D-03 -0.611389D-02 -0.113023D-02 -0.631316D-02 -0.101752D-02 22 0.000000D+00 0.769554D-03 0.119638D-02 0.119639D-02 -0.984999D-02 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.153882D+00 17 -0.301209D-03 0.677747D+00 18 0.409727D-03 -0.100477D-01 0.153882D+00 19 -0.510789D-02 -0.185583D+00 -0.510790D-02 0.759093D+00 20 0.334225D-03 -0.101753D-02 0.128606D-03 0.104614D-01 0.126101D+00 21 0.128607D-03 -0.123808D+00 0.334220D-03 0.104614D-01 0.385532D-03 22 -0.697965D-03 -0.984994D-02 -0.697963D-03 -0.347471D+00 0.972123D-03 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.126101D+00 22 0.972118D-03 0.363461D+00 23 0.000000D+00 0.000000D+00 0.994465D-01 24 0.000000D+00 0.000000D+00 -0.712626D-01 0.162307D+00 25 0.000000D+00 0.000000D+00 -0.712628D-01 0.567588D-02 0.162308D+00 26 0.000000D+00 0.000000D+00 0.248416D-01 -0.746382D-01 -0.108579D-01 27 0.000000D+00 0.000000D+00 -0.399203D-02 -0.420140D-01 0.106452D-01 28 0.000000D+00 0.000000D+00 0.248416D-01 -0.108579D-01 -0.746382D-01 29 0.000000D+00 0.000000D+00 -0.399205D-02 0.106452D-01 -0.420142D-01 30 0.000000D+00 0.000000D+00 -0.109310D-01 0.101671D-01 0.101671D-01 31 0.000000D+00 0.000000D+00 0.819562D-02 0.177375D-02 -0.384254D-03 32 0.000000D+00 0.000000D+00 0.819562D-02 -0.384253D-03 0.177376D-02 33 0.000000D+00 0.000000D+00 -0.408045D-02 0.858771D-02 0.858771D-02 26 27 28 29 30 26 0.141629D+00 27 0.699958D-02 0.267580D-01 28 0.717685D-02 -0.596591D-03 0.141629D+00 29 -0.596590D-03 0.504120D-03 0.699958D-02 0.267583D-01 30 -0.686130D-01 0.699125D-02 -0.686129D-01 0.699124D-02 0.149041D+00 31 -0.398429D-01 -0.307701D-02 0.826696D-02 -0.192885D-02 0.385836D-02 32 0.826697D-02 -0.192886D-02 -0.398428D-01 -0.307701D-02 0.385837D-02 33 0.563434D-02 -0.289704D-03 0.563434D-02 -0.289703D-03 -0.429174D-01 31 32 33 31 0.270447D-01 32 0.266938D-03 0.270446D-01 33 -0.417338D-02 -0.417338D-02 0.274799D-01 Leave Link 716 at Fri Oct 31 02:34:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/pp5_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 --- 0.01203 0.02009 0.03193 0.05216 0.05318 Eigenvalues --- 0.06024 0.06294 0.07161 0.08771 0.11057 Eigenvalues --- 0.12064 0.17852 0.18745 0.18880 0.22574 Eigenvalues --- 0.25259 0.32720 0.37764 0.50711 0.70307 Eigenvalues --- 0.80587 0.81785 1.03445 1.09500 1.10283 Eigenvalues --- 1.25354 1.28623 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.70310 0.00000 0.00000 0.00000 0.00000 2.70310 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.19700 0.00000 0.00000 0.00000 0.00000 2.19700 Y2 1.37701 0.00000 0.00000 0.00000 0.00000 1.37701 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.19700 0.00000 0.00000 0.00000 0.00000 -2.19700 Y3 1.37701 0.00000 0.00000 0.00000 0.00000 1.37701 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.29006 0.00000 0.00000 0.00000 0.00000 2.29006 Y4 -1.28363 0.00000 0.00000 0.00000 0.00000 -1.28363 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.92162 0.00000 0.00000 0.00000 0.00000 3.92162 Y5 2.49414 0.00000 0.00000 0.00000 0.00000 2.49414 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.29006 0.00000 0.00000 0.00000 0.00000 -2.29006 Y6 -1.28363 0.00000 0.00000 0.00000 0.00000 -1.28363 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.92162 0.00000 0.00000 0.00000 0.00000 -3.92162 Y7 2.49414 0.00000 0.00000 0.00000 0.00000 2.49414 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.63895 0.00000 0.00000 0.00000 0.00000 -2.63895 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 4.10033 0.00000 0.00000 0.00000 0.00000 4.10033 Y9 -2.25180 0.00000 0.00000 0.00000 0.00000 -2.25180 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.10033 0.00000 0.00000 0.00000 0.00000 -4.10033 Y10 -2.25180 0.00000 0.00000 0.00000 0.00000 -2.25180 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -4.69321 0.00000 0.00000 0.00000 0.00000 -4.69321 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.541191D-30 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 31 02:34:21 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l9999.exe) AllDun Frequency-dependent properties on file 20721 Mask= 1 NFrqRd= 7 NDeriv= 1 LenFil= 72: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) frequency 1 0.000000: 1 2 3 1 0.671964D+02-0.445084D-05-0.477974D-05 2-0.445084D-05 0.620945D+02-0.110243D-04 3-0.477974D-05-0.110243D-04 0.230234D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02-0.460416D-05-0.433266D-05 2-0.460416D-05 0.634979D+02-0.122997D-04 3-0.433266D-05-0.122997D-04 0.232767D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696910D+02-0.469011D-05-0.403590D-05 2-0.469011D-05 0.643209D+02-0.131195D-04 3-0.403590D-05-0.131195D-04 0.234289D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710781D+02-0.481198D-05-0.353680D-05 2-0.481198D-05 0.655463D+02-0.144612D-04 3-0.353680D-05-0.144612D-04 0.236636D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755574D+02-0.513121D-05-0.126547D-05 2-0.513121D-05 0.694234D+02-0.201859D-04 3-0.126547D-05-0.201859D-04 0.245415D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789288D+02-0.526196D-05 0.177977D-05 2-0.526196D-05 0.722362D+02-0.273284D-04 3 0.177977D-05-0.273284D-04 0.255165D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827258D+02-0.522994D-05 0.100290D-04 2-0.522994D-05 0.752570D+02-0.455402D-04 3 0.100290D-04-0.455402D-04 0.278958D+02 AllDun Frequency-dependent properties on file 20722 Mask= 1 NFrqRd= 7 NDeriv= 33 LenFil= 2088: Frequencies= 0.000000 0.058042 0.072323 0.088645 0.123144 Frequencies= 0.140195 0.154452 Property number 1 -- Alpha(-w,w) derivatives, frequency 1 0.000000: 1 2 3 4 5 1 0.123785D-04 0.562510D+00 0.174010D-04-0.393710D+00 0.237378D-05 2 0.562510D+00-0.591560D-05-0.241140D-04 0.237378D-05 0.122196D+02 3 0.174010D-04-0.241140D-04 0.000000D+00 0.182091D-05 0.171946D-04 6 7 8 9 10 1 0.182091D-05 0.194083D-04-0.604249D-05 0.107274D-05 0.563026D+00 2 0.171946D-04-0.604249D-05 0.284761D-04 0.233869D+01 0.522833D+00 3 0.117216D+01 0.107274D-05 0.233869D+01 0.375228D-04-0.566243D-05 11 12 13 14 15 1 0.522833D+00-0.566243D-05 0.329220D+01 0.795910D+00 0.477448D-05 2 0.468490D+00 0.166766D-04 0.795910D+00-0.145187D+00-0.215109D-04 3 0.166766D-04 0.832221D+00 0.477448D-05-0.215109D-04-0.116814D+01 16 17 18 19 20 1 0.490790D-05-0.362394D-05 0.273291D+01-0.563029D+00 0.522827D+00 2-0.362394D-05 0.133795D-05 0.332444D+01 0.522827D+00-0.468479D+00 3 0.273291D+01 0.332444D+01-0.108143D-04-0.415038D-04 0.240564D-04 21 22 23 24 25 1-0.415038D-04 0.329219D+01-0.795918D+00 0.146084D-04-0.126314D-03 2 0.240564D-04-0.795918D+00-0.145190D+00-0.217821D-04 0.378561D-04 3-0.832222D+00 0.146084D-04-0.217821D-04-0.116815D+01-0.273291D+01 26 27 28 29 30 1 0.378561D-04-0.273291D+01 0.106369D+01-0.201966D+01 0.862783D-05 2-0.560485D-04 0.332443D+01-0.201966D+01 0.215342D+01 0.694509D-05 3 0.332443D+01-0.110053D-03 0.862783D-05 0.694509D-05-0.145853D+01 31 32 33 34 35 1-0.190237D+01-0.128671D+01 0.505947D-05 0.260682D-05-0.277021D-05 2-0.128671D+01-0.582956D+00 0.151969D-04-0.277021D-05-0.321923D-05 3 0.505947D-05 0.151969D-04-0.315420D+00 0.473789D+01-0.205304D+01 36 37 38 39 40 1 0.473789D+01 0.774746D+01 0.355563D+01-0.182710D-05 0.296129D+01 2-0.205304D+01 0.355563D+01 0.261655D+01-0.117008D-05 0.300601D+01 3 0.167228D-04-0.182710D-05-0.117008D-05 0.430635D+00-0.217273D-05 41 42 43 44 45 1 0.300601D+01-0.217273D-05-0.522828D-05 0.153469D-05 0.889084D+00 2 0.344548D+01 0.000000D+00 0.153469D-05-0.292683D-05 0.388660D+00 3 0.000000D+00 0.465604D+00 0.889084D+00 0.388660D+00 0.000000D+00 46 47 48 49 50 1-0.106368D+01-0.201967D+01 0.158901D-04-0.190239D+01 0.128672D+01 2-0.201967D+01-0.215343D+01 0.429767D-05 0.128672D+01-0.582969D+00 3 0.158901D-04 0.429767D-05 0.145854D+01-0.159407D-04 0.000000D+00 51 52 53 54 55 1-0.159407D-04 0.634907D-04-0.629583D-05-0.473789D+01-0.774747D+01 2 0.000000D+00-0.629583D-05 0.194837D-04-0.205304D+01 0.355563D+01 3-0.315420D+00-0.473789D+01-0.205304D+01 0.669548D-04 0.215253D-04 56 57 58 59 60 1 0.355563D+01 0.215253D-04 0.296129D+01-0.300601D+01-0.936078D-05 2-0.261655D+01-0.121167D-04-0.300601D+01 0.344548D+01 0.893333D-05 3-0.121167D-04-0.430636D+00-0.936078D-05 0.893333D-05 0.465603D+00 61 62 63 64 65 1 0.590276D-04-0.224144D-04-0.889089D+00-0.160747D-04 0.299875D+01 2-0.224144D-04 0.251580D-04 0.388662D+00 0.299875D+01 0.121449D-05 3-0.889089D+00 0.388662D+00 0.334154D-04-0.235354D-04-0.164396D-04 66 67 68 69 70 1-0.235354D-04-0.139613D+01-0.787894D-05 0.127753D-05 0.000000D+00 2-0.164396D-04-0.787894D-05-0.233009D+01 0.000000D+00 0.303631D-05 3-0.148312D-05 0.127753D-05 0.000000D+00 0.160970D+01 0.169584D-05 71 72 73 74 75 1 0.303631D-05 0.169584D-05 0.834233D+01-0.318143D+01 0.000000D+00 2-0.117685D-04-0.434165D+01-0.318143D+01 0.203733D+01 0.000000D+00 3-0.434165D+01-0.238292D-04 0.000000D+00 0.000000D+00 0.591561D+00 76 77 78 79 80 1-0.312900D+01 0.272975D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.272975D+01-0.249334D+01 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00-0.797569D-01 0.425792D+00-0.257472D+00 81 82 83 84 85 1 0.425792D+00-0.834232D+01-0.318143D+01 0.770480D-05-0.312899D+01 2-0.257472D+00-0.318143D+01-0.203733D+01 0.229230D-05-0.272975D+01 3-0.116460D-05 0.770480D-05 0.229230D-05-0.591564D+00 0.000000D+00 86 87 88 89 90 1-0.272975D+01 0.000000D+00-0.112023D-04 0.000000D+00-0.425790D+00 2-0.249333D+01 0.526538D-05 0.000000D+00-0.106287D-05-0.257470D+00 3 0.526538D-05-0.797509D-01-0.425790D+00-0.257470D+00-0.562606D-05 91 92 93 94 95 1 0.339526D-05-0.131549D+01 0.000000D+00-0.654983D+00 0.547685D-05 2-0.131549D+01 0.673862D-05 0.000000D+00 0.547685D-05-0.103372D+02 3 0.000000D+00 0.000000D+00 0.454621D-05 0.000000D+00-0.278447D-05 96 97 98 99 1 0.000000D+00-0.563616D-05-0.138194D-05 0.000000D+00 2-0.278447D-05-0.138194D-05 0.291077D-05-0.802270D+00 3-0.586388D+00 0.000000D+00-0.802270D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1 0.153197D-04 0.411047D+00 0.197764D-04-0.443733D-01 0.287416D-05 2 0.411047D+00-0.616245D-05-0.256901D-04 0.287416D-05 0.126217D+02 3 0.197764D-04-0.256901D-04 0.000000D+00 0.242318D-05 0.177717D-04 6 7 8 9 10 1 0.242318D-05 0.227012D-04-0.660112D-05 0.112280D-05 0.794325D+00 2 0.177717D-04-0.660112D-05 0.327188D-04 0.229415D+01 0.606820D+00 3 0.120758D+01 0.112280D-05 0.229415D+01 0.378684D-04-0.665148D-05 11 12 13 14 15 1 0.606820D+00-0.665148D-05 0.359217D+01 0.851314D+00 0.566851D-05 2 0.702504D+00 0.173080D-04 0.851314D+00 0.240208D+00-0.229324D-04 3 0.173080D-04 0.920567D+00 0.566851D-05-0.229324D-04-0.124882D+01 16 17 18 19 20 1 0.367961D-05-0.382545D-05 0.291086D+01-0.794331D+00 0.606813D+00 2-0.382545D-05 0.000000D+00 0.357137D+01 0.606813D+00-0.702493D+00 3 0.291086D+01 0.357137D+01-0.109804D-04-0.441732D-04 0.256180D-04 21 22 23 24 25 1-0.441732D-04 0.359216D+01-0.851324D+00 0.143146D-04-0.133300D-03 2 0.256180D-04-0.851324D+00 0.240205D+00-0.232011D-04 0.400434D-04 3-0.920567D+00 0.143146D-04-0.232011D-04-0.124883D+01-0.291086D+01 26 27 28 29 30 1 0.400434D-04-0.291086D+01 0.133971D+01-0.215188D+01 0.943507D-05 2-0.617167D-04 0.357137D+01-0.215188D+01 0.243295D+01 0.723846D-05 3 0.357137D+01-0.112506D-03 0.943507D-05 0.723846D-05-0.149742D+01 31 32 33 34 35 1-0.214133D+01-0.138284D+01 0.508862D-05 0.344603D-05-0.232130D-05 2-0.138284D+01-0.912068D+00 0.164837D-04-0.232130D-05-0.295082D-05 3 0.508862D-05 0.164837D-04-0.269528D+00 0.502072D+01-0.217176D+01 36 37 38 39 40 1 0.502072D+01 0.790008D+01 0.367026D+01-0.190853D-05 0.304846D+01 2-0.217176D+01 0.367026D+01 0.266129D+01-0.120753D-05 0.307859D+01 3 0.179570D-04-0.190853D-05-0.120753D-05 0.450639D+00-0.217529D-05 41 42 43 44 45 1 0.307859D+01-0.217529D-05-0.559091D-05 0.145979D-05 0.844191D+00 2 0.348721D+01 0.000000D+00 0.145979D-05-0.331610D-05 0.366929D+00 3 0.000000D+00 0.476190D+00 0.844191D+00 0.366929D+00 0.000000D+00 46 47 48 49 50 1-0.133969D+01-0.215189D+01 0.171944D-04-0.214134D+01 0.138285D+01 2-0.215189D+01-0.243297D+01 0.427267D-05 0.138285D+01-0.912081D+00 3 0.171944D-04 0.427267D-05 0.149743D+01-0.168493D-04 0.000000D+00 51 52 53 54 55 1-0.168493D-04 0.663537D-04-0.670890D-05-0.502072D+01-0.790009D+01 2 0.000000D+00-0.670890D-05 0.210868D-04-0.217176D+01 0.367027D+01 3-0.269529D+00-0.502072D+01-0.217176D+01 0.687565D-04 0.223171D-04 56 57 58 59 60 1 0.367027D+01 0.223171D-04 0.304846D+01-0.307859D+01-0.986026D-05 2-0.266129D+01-0.124349D-04-0.307859D+01 0.348721D+01 0.932328D-05 3-0.124349D-04-0.450639D+00-0.986026D-05 0.932328D-05 0.476189D+00 61 62 63 64 65 1 0.605244D-04-0.234526D-04-0.844195D+00-0.185296D-04 0.319350D+01 2-0.234526D-04 0.260351D-04 0.366932D+00 0.319350D+01 0.154579D-05 3-0.844195D+00 0.366932D+00 0.342171D-04-0.251525D-04-0.170304D-04 66 67 68 69 70 1-0.251525D-04-0.191501D+01-0.850297D-05 0.140399D-05 0.000000D+00 2-0.170304D-04-0.850297D-05-0.267215D+01 0.000000D+00 0.290871D-05 3-0.163496D-05 0.140399D-05 0.000000D+00 0.163206D+01 0.137810D-05 71 72 73 74 75 1 0.290871D-05 0.137810D-05 0.851301D+01-0.327160D+01 0.000000D+00 2-0.125005D-04-0.455906D+01-0.327160D+01 0.205413D+01 0.000000D+00 3-0.455906D+01-0.244143D-04 0.000000D+00 0.000000D+00 0.608382D+00 76 77 78 79 80 1-0.321697D+01 0.277836D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.277836D+01-0.251318D+01 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00-0.754350D-01 0.375850D+00-0.247191D+00 81 82 83 84 85 1 0.375850D+00-0.851301D+01-0.327160D+01 0.780057D-05-0.321696D+01 2-0.247191D+00-0.327160D+01-0.205413D+01 0.236027D-05-0.277836D+01 3-0.148648D-05 0.780057D-05 0.236027D-05-0.608385D+00 0.000000D+00 86 87 88 89 90 1-0.277836D+01 0.000000D+00-0.107500D-04 0.000000D+00-0.375847D+00 2-0.251318D+01 0.518828D-05 0.000000D+00 0.000000D+00-0.247190D+00 3 0.518828D-05-0.754289D-01-0.375847D+00-0.247190D+00-0.594260D-05 91 92 93 94 95 1 0.328994D-05-0.131123D+01 0.000000D+00-0.606031D+00 0.555493D-05 2-0.131123D+01 0.692967D-05 0.000000D+00 0.555493D-05-0.105535D+02 3 0.000000D+00 0.000000D+00 0.460754D-05 0.000000D+00-0.285886D-05 96 97 98 99 1 0.000000D+00-0.618177D-05-0.150302D-05 0.000000D+00 2-0.285886D-05-0.150302D-05 0.270517D-05-0.773830D+00 3-0.604409D+00 0.000000D+00-0.773830D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1 0.173152D-04 0.312785D+00 0.211814D-04 0.193135D+00 0.321481D-05 2 0.312785D+00-0.630652D-05-0.266653D-04 0.321481D-05 0.128602D+02 3 0.211814D-04-0.266653D-04 0.000000D+00 0.280069D-05 0.181573D-04 6 7 8 9 10 1 0.280069D-05 0.249127D-04-0.698815D-05 0.113574D-05 0.941818D+00 2 0.181573D-04-0.698815D-05 0.355058D-04 0.225453D+01 0.663372D+00 3 0.122214D+01 0.113574D-05 0.225453D+01 0.380397D-04-0.723109D-05 11 12 13 14 15 1 0.663372D+00-0.723109D-05 0.377651D+01 0.887344D+00 0.625052D-05 2 0.846710D+00 0.175999D-04 0.887344D+00 0.492010D+00-0.237745D-04 3 0.175999D-04 0.988074D+00 0.625052D-05-0.237745D-04-0.130194D+01 16 17 18 19 20 1 0.282665D-05-0.395519D-05 0.302097D+01-0.941826D+00 0.663364D+00 2-0.395519D-05 0.000000D+00 0.372605D+01 0.663364D+00-0.846698D+00 3 0.302097D+01 0.372605D+01-0.110170D-04-0.458125D-04 0.266939D-04 21 22 23 24 25 1-0.458125D-04 0.377650D+01-0.887356D+00 0.141085D-04-0.137748D-03 2 0.266939D-04-0.887356D+00 0.492006D+00-0.240685D-04 0.414304D-04 3-0.988074D+00 0.141085D-04-0.240685D-04-0.130194D+01-0.302097D+01 26 27 28 29 30 1 0.414304D-04-0.302097D+01 0.151600D+01-0.223524D+01 0.991499D-05 2-0.653991D-04 0.372604D+01-0.223524D+01 0.260553D+01 0.738229D-05 3 0.372604D+01-0.113984D-03 0.991499D-05 0.738229D-05-0.152170D+01 31 32 33 34 35 1-0.229024D+01-0.144128D+01 0.505545D-05 0.403759D-05-0.203248D-05 2-0.144128D+01-0.112820D+01 0.172147D-04-0.203248D-05-0.276181D-05 3 0.505545D-05 0.172147D-04-0.232227D+00 0.519613D+01-0.224371D+01 36 37 38 39 40 1 0.519613D+01 0.798775D+01 0.373682D+01-0.195870D-05 0.309913D+01 2-0.224371D+01 0.373682D+01 0.268646D+01-0.123670D-05 0.312037D+01 3 0.187344D-04-0.195870D-05-0.123670D-05 0.463960D+00-0.217529D-05 41 42 43 44 45 1 0.312037D+01-0.217529D-05-0.586702D-05 0.138447D-05 0.812674D+00 2 0.351041D+01 0.000000D+00 0.138447D-05-0.358666D-05 0.354078D+00 3 0.000000D+00 0.482118D+00 0.812674D+00 0.354078D+00 0.000000D+00 46 47 48 49 50 1-0.151598D+01-0.223525D+01 0.179679D-04-0.229026D+01 0.144129D+01 2-0.223525D+01-0.260555D+01 0.422833D-05 0.144129D+01-0.112822D+01 3 0.179679D-04 0.422833D-05 0.152170D+01-0.173323D-04 0.000000D+00 51 52 53 54 55 1-0.173323D-04 0.681465D-04-0.695408D-05-0.519613D+01-0.798776D+01 2 0.000000D+00-0.695408D-05 0.221324D-04-0.224371D+01 0.373682D+01 3-0.232228D+00-0.519613D+01-0.224371D+01 0.698058D-04 0.228084D-04 56 57 58 59 60 1 0.373682D+01 0.228084D-04 0.309913D+01-0.312037D+01-0.101746D-04 2-0.268647D+01-0.126148D-04-0.312037D+01 0.351041D+01 0.956212D-05 3-0.126148D-04-0.463961D+00-0.101746D-04 0.956212D-05 0.482117D+00 61 62 63 64 65 1 0.614076D-04-0.240789D-04-0.812678D+00-0.201993D-04 0.331265D+01 2-0.240789D-04 0.265829D-04 0.354080D+00 0.331265D+01 0.175196D-05 3-0.812678D+00 0.354080D+00 0.347298D-04-0.260628D-04-0.173491D-04 66 67 68 69 70 1-0.260628D-04-0.225487D+01-0.892281D-05 0.144418D-05 0.000000D+00 2-0.173491D-04-0.892281D-05-0.288393D+01 0.000000D+00 0.281933D-05 3-0.175029D-05 0.144418D-05 0.000000D+00 0.164014D+01 0.116460D-05 71 72 73 74 75 1 0.281933D-05 0.116460D-05 0.861051D+01-0.332347D+01 0.000000D+00 2-0.129637D-04-0.468739D+01-0.332347D+01 0.206262D+01 0.000000D+00 3-0.468739D+01-0.247109D-04 0.000000D+00 0.000000D+00 0.619288D+00 76 77 78 79 80 1-0.326768D+01 0.280568D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.280568D+01-0.252373D+01 0.000000D+00 0.000000D+00 0.105803D-05 3 0.000000D+00 0.000000D+00-0.712199D-01 0.343334D+00-0.242108D+00 81 82 83 84 85 1 0.343334D+00-0.861051D+01-0.332347D+01 0.783904D-05-0.326767D+01 2-0.242108D+00-0.332347D+01-0.206261D+01 0.239993D-05-0.280567D+01 3-0.169433D-05 0.783904D-05 0.239993D-05-0.619291D+00 0.000000D+00 86 87 88 89 90 1-0.280567D+01 0.000000D+00-0.104399D-04 0.000000D+00-0.343331D+00 2-0.252372D+01 0.511956D-05 0.000000D+00 0.000000D+00-0.242106D+00 3 0.511956D-05-0.712137D-01-0.343331D+00-0.242106D+00-0.613235D-05 91 92 93 94 95 1 0.322256D-05-0.130788D+01 0.000000D+00-0.574555D+00 0.559664D-05 2-0.130788D+01 0.703999D-05 0.000000D+00 0.559664D-05-0.106769D+02 3 0.000000D+00 0.000000D+00 0.463921D-05 0.000000D+00-0.290552D-05 96 97 98 99 1 0.000000D+00-0.654794D-05-0.157620D-05 0.000000D+00 2-0.290552D-05-0.157620D-05 0.255711D-05-0.755807D+00 3-0.615703D+00 0.000000D+00-0.755807D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1 0.207034D-04 0.152622D+00 0.232262D-04 0.596915D+00 0.379977D-05 2 0.152622D+00-0.651920D-05-0.282076D-04 0.379977D-05 0.132189D+02 3 0.232262D-04-0.282076D-04 0.000000D+00 0.339461D-05 0.188272D-04 6 7 8 9 10 1 0.339461D-05 0.286438D-04-0.766439D-05 0.112008D-05 0.117820D+01 2 0.188272D-04-0.766439D-05 0.401452D-04 0.217207D+01 0.758741D+00 3 0.122995D+01 0.112008D-05 0.217207D+01 0.382547D-04-0.805043D-05 11 12 13 14 15 1 0.758741D+00-0.805043D-05 0.406295D+01 0.946722D+00 0.718709D-05 2 0.107066D+01 0.178639D-04 0.946722D+00 0.904431D+00-0.249987D-04 3 0.178639D-04 0.111952D+01 0.718709D-05-0.249987D-04-0.139052D+01 16 17 18 19 20 1 0.134508D-05-0.416854D-05 0.319424D+01-0.117821D+01 0.758733D+00 2-0.416854D-05-0.181161D-05 0.397264D+01 0.758733D+00-0.107065D+01 3 0.319424D+01 0.397264D+01-0.109579D-04-0.483528D-04 0.286174D-04 21 22 23 24 25 1-0.483528D-04 0.406293D+01-0.946736D+00 0.137732D-04-0.144909D-03 2 0.286174D-04-0.946736D+00 0.904427D+00-0.253839D-04 0.436679D-04 3-0.111952D+01 0.137732D-04-0.253839D-04-0.139052D+01-0.319425D+01 26 27 28 29 30 1 0.436679D-04-0.319425D+01 0.179908D+01-0.236840D+01 0.106105D-04 2-0.714325D-04 0.397263D+01-0.236840D+01 0.287426D+01 0.752275D-05 3 0.397263D+01-0.116266D-03 0.106105D-04 0.752275D-05-0.156022D+01 31 32 33 34 35 1-0.252459D+01-0.153151D+01 0.491371D-05 0.508960D-05-0.156911D-05 2-0.153151D+01-0.148392D+01 0.181856D-04-0.156911D-05-0.242474D-05 3 0.491371D-05 0.181856D-04-0.156978D+00 0.547327D+01-0.235428D+01 36 37 38 39 40 1 0.547327D+01 0.811608D+01 0.383494D+01-0.203150D-05 0.317406D+01 2-0.235428D+01 0.383494D+01 0.272254D+01-0.128895D-05 0.318150D+01 3 0.199842D-04-0.203150D-05-0.128895D-05 0.486725D+00-0.217187D-05 41 42 43 44 45 1 0.318150D+01-0.217187D-05-0.633348D-05 0.130309D-05 0.756933D+00 2 0.354335D+01 0.000000D+00 0.130309D-05-0.405850D-05 0.335111D+00 3 0.000000D+00 0.490310D+00 0.756933D+00 0.335111D+00 0.000000D+00 46 47 48 49 50 1-0.179906D+01-0.236841D+01 0.190939D-04-0.252461D+01 0.153152D+01 2-0.236841D+01-0.287427D+01 0.414022D-05 0.153152D+01-0.148394D+01 3 0.190939D-04 0.414022D-05 0.156022D+01-0.179414D-04 0.151522D-05 51 52 53 54 55 1-0.179414D-04 0.709746D-04-0.731631D-05-0.547327D+01-0.811609D+01 2 0.151522D-05-0.731631D-05 0.238341D-04-0.235428D+01 0.383495D+01 3-0.156979D+00-0.547327D+01-0.235428D+01 0.713596D-04 0.235908D-04 56 57 58 59 60 1 0.383495D+01 0.235908D-04 0.317406D+01-0.318151D+01-0.106816D-04 2-0.272254D+01-0.128740D-04-0.318151D+01 0.354335D+01 0.993949D-05 3-0.128740D-04-0.486726D+00-0.106816D-04 0.993949D-05 0.490309D+00 61 62 63 64 65 1 0.627349D-04-0.250430D-04-0.756937D+00-0.230425D-04 0.349763D+01 2-0.250430D-04 0.274489D-04 0.335114D+00 0.349763D+01 0.207487D-05 3-0.756937D+00 0.335114D+00 0.355681D-04-0.272913D-04-0.177834D-04 66 67 68 69 70 1-0.272913D-04-0.281503D+01-0.962942D-05 0.143481D-05-0.113931D-05 2-0.177834D-04-0.962942D-05-0.321419D+01 0.000000D+00 0.266381D-05 3-0.197468D-05 0.143481D-05 0.000000D+00 0.164146D+01 0.000000D+00 71 72 73 74 75 1 0.266381D-05 0.000000D+00 0.875234D+01-0.339929D+01 0.000000D+00 2-0.137022D-04-0.487926D+01-0.339929D+01 0.207344D+01 0.000000D+00 3-0.487926D+01-0.250670D-04 0.000000D+00 0.000000D+00 0.637502D+00 76 77 78 79 80 1-0.334206D+01 0.284474D+01 0.000000D+00 0.000000D+00 0.000000D+00 2 0.284474D+01-0.253802D+01 0.000000D+00 0.000000D+00 0.140814D-05 3 0.000000D+00 0.000000D+00-0.616256D-01 0.289542D+00-0.236467D+00 81 82 83 84 85 1 0.289542D+00-0.875234D+01-0.339928D+01 0.787164D-05-0.334206D+01 2-0.236467D+00-0.339928D+01-0.207344D+01 0.246012D-05-0.284473D+01 3-0.203490D-05 0.787164D-05 0.246012D-05-0.637505D+00 0.000000D+00 86 87 88 89 90 1-0.284473D+01 0.000000D+00-0.990485D-05 0.000000D+00-0.289540D+00 2-0.253802D+01 0.497523D-05 0.000000D+00 0.111760D-05-0.236465D+00 3 0.497523D-05-0.616194D-01-0.289540D+00-0.236465D+00-0.641932D-05 91 92 93 94 95 1 0.311484D-05-0.130173D+01 0.000000D+00-0.523587D+00 0.565525D-05 2-0.130173D+01 0.720220D-05 0.000000D+00 0.565525D-05-0.108560D+02 3 0.000000D+00 0.000000D+00 0.467855D-05 0.000000D+00-0.296944D-05 96 97 98 99 1 0.000000D+00-0.716687D-05-0.168806D-05 0.000000D+00 2-0.296944D-05-0.168806D-05 0.229547D-05-0.726876D+00 3-0.633751D+00 0.000000D+00-0.726876D+00 0.000000D+00 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1 0.354342D-04-0.477622D+00 0.274615D-04 0.236411D+01 0.637409D-05 2-0.477622D+00-0.716079D-05-0.343642D-04 0.637409D-05 0.143773D+02 3 0.274615D-04-0.343642D-04 0.184083D-05 0.526149D-05 0.228683D-04 6 7 8 9 10 1 0.526149D-05 0.449156D-04-0.110253D-04 0.000000D+00 0.206756D+01 2 0.228683D-04-0.110253D-04 0.605711D-04 0.160522D+01 0.116813D+01 3 0.964370D+00 0.000000D+00 0.160522D+01 0.389344D-04-0.888463D-05 11 12 13 14 15 1 0.116813D+01-0.888463D-05 0.507159D+01 0.119629D+01 0.107886D-04 2 0.184637D+01 0.154552D-04 0.119629D+01 0.253557D+01-0.280676D-04 3 0.154552D-04 0.206280D+01 0.107886D-04-0.280676D-04-0.177368D+01 16 17 18 19 20 1-0.553917D-05-0.503804D-05 0.385043D+01-0.206759D+01 0.116811D+01 2-0.503804D-05-0.820084D-05 0.494778D+01 0.116811D+01-0.184635D+01 3 0.385043D+01 0.494778D+01-0.912135D-05-0.571678D-04 0.400575D-04 21 22 23 24 25 1-0.571678D-04 0.507157D+01-0.119632D+01 0.127595D-04-0.172970D-03 2 0.400575D-04-0.119632D+01 0.253556D+01-0.292420D-04 0.527135D-04 3-0.206280D+01 0.127595D-04-0.292420D-04-0.177368D+01-0.385044D+01 26 27 28 29 30 1 0.527135D-04-0.385044D+01 0.287033D+01-0.288005D+01 0.119256D-04 2-0.961210D-04 0.494777D+01-0.288005D+01 0.381453D+01 0.671206D-05 3 0.494777D+01-0.124995D-03 0.119256D-04 0.671206D-05-0.170536D+01 31 32 33 34 35 1-0.337648D+01-0.184911D+01 0.308862D-05 0.105625D-04 0.000000D+00 2-0.184911D+01-0.290824D+01 0.186262D-04 0.000000D+00 0.000000D+00 3 0.308862D-05 0.186262D-04 0.398197D+00 0.654721D+01-0.273628D+01 36 37 38 39 40 1 0.654721D+01 0.850943D+01 0.413652D+01-0.226852D-05 0.340883D+01 2-0.273628D+01 0.413652D+01 0.282634D+01-0.164799D-05 0.336594D+01 3 0.252849D-04-0.226852D-05-0.164799D-05 0.602441D+00-0.216015D-05 41 42 43 44 45 1 0.336594D+01-0.216015D-05-0.871560D-05 0.122365D-05 0.468958D+00 2 0.363625D+01 0.000000D+00 0.122365D-05-0.636162D-05 0.284120D+00 3 0.000000D+00 0.502346D+00 0.468958D+00 0.284120D+00-0.152977D-05 46 47 48 49 50 1-0.287030D+01-0.288007D+01 0.215436D-04-0.337651D+01 0.184913D+01 2-0.288007D+01-0.381455D+01 0.351601D-05 0.184913D+01-0.290825D+01 3 0.215436D-04 0.351601D-05 0.170536D+01-0.177432D-04 0.117185D-05 51 52 53 54 55 1-0.177432D-04 0.810991D-04-0.821244D-05-0.654721D+01-0.850944D+01 2 0.117185D-05-0.821244D-05 0.302963D-04-0.273628D+01 0.413652D+01 3 0.398193D+00-0.654721D+01-0.273628D+01 0.764172D-04 0.266991D-04 56 57 58 59 60 1 0.413652D+01 0.266991D-04 0.340883D+01-0.336594D+01-0.127758D-04 2-0.282634D+01-0.135090D-04-0.336594D+01 0.363625D+01 0.114530D-04 3-0.135090D-04-0.602442D+00-0.127758D-04 0.114530D-04 0.502345D+00 61 62 63 64 65 1 0.671998D-04-0.285278D-04-0.468962D+00-0.355190D-04 0.415564D+01 2-0.285278D-04 0.306233D-04 0.284122D+00 0.415564D+01 0.321895D-05 3-0.468962D+00 0.284122D+00 0.392454D-04-0.282143D-04-0.183630D-04 66 67 68 69 70 1-0.282143D-04-0.510961D+01-0.127117D-04 0.000000D+00-0.358941D-05 2-0.183630D-04-0.127117D-04-0.436967D+01 0.429083D-05 0.195414D-05 3-0.383463D-05 0.000000D+00 0.429083D-05 0.143529D+01 0.000000D+00 71 72 73 74 75 1 0.195414D-05 0.000000D+00 0.917807D+01-0.362703D+01 0.000000D+00 2-0.165007D-04-0.548629D+01-0.362703D+01 0.209409D+01 0.000000D+00 3-0.548629D+01-0.250282D-04 0.000000D+00 0.000000D+00 0.725792D+00 76 77 78 79 80 1-0.356994D+01 0.295559D+01 0.000000D+00 0.114577D-05 0.000000D+00 2 0.295559D+01-0.257356D+01-0.107317D-05 0.000000D+00 0.316374D-05 3 0.000000D+00-0.107317D-05 0.256865D-01 0.526869D-01-0.249213D+00 81 82 83 84 85 1 0.526869D-01-0.917807D+01-0.362703D+01 0.763929D-05-0.356994D+01 2-0.249213D+00-0.362703D+01-0.209409D+01 0.271592D-05-0.295559D+01 3-0.347638D-05 0.763929D-05 0.271592D-05-0.725794D+00 0.150022D-05 86 87 88 89 90 1-0.295559D+01 0.150022D-05-0.736912D-05 0.000000D+00-0.526849D-01 2-0.257355D+01 0.386937D-05 0.000000D+00 0.480640D-05-0.249211D+00 3 0.386937D-05 0.256929D-01-0.526849D-01-0.249211D+00-0.731927D-05 91 92 93 94 95 1 0.271460D-05-0.127268D+01 0.000000D+00-0.324212D+00 0.579173D-05 2-0.127268D+01 0.770291D-05 0.000000D+00 0.579173D-05-0.113873D+02 3 0.000000D+00 0.000000D+00 0.467373D-05 0.000000D+00-0.317228D-05 96 97 98 99 1 0.000000D+00-0.988862D-05-0.206001D-05 0.159493D-05 2-0.317228D-05-0.206001D-05 0.101320D-05-0.611814D+00 3-0.704816D+00 0.159493D-05-0.611814D+00-0.102287D-05 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1 0.510527D-04-0.107416D+01 0.215018D-04 0.428341D+01 0.920652D-05 2-0.107416D+01-0.757175D-05-0.421034D-04 0.920652D-05 0.152333D+02 3 0.215018D-04-0.421034D-04 0.890971D-05 0.482736D-05 0.332528D-04 6 7 8 9 10 1 0.482736D-05 0.630248D-04-0.158723D-04-0.177020D-05 0.286710D+01 2 0.332528D-04-0.158723D-04 0.864388D-04 0.540759D+00 0.160094D+01 3-0.335525D+00-0.177020D-05 0.540759D+00 0.418301D-04-0.166617D-05 11 12 13 14 15 1 0.160094D+01-0.166617D-05 0.591932D+01 0.146764D+01 0.140440D-04 2 0.246409D+01 0.269857D-05 0.146764D+01 0.407175D+01-0.278223D-04 3 0.269857D-05 0.441311D+01 0.140440D-04-0.278223D-04-0.218156D+01 16 17 18 19 20 1-0.135435D-04-0.601434D-05 0.453342D+01-0.286714D+01 0.160092D+01 2-0.601434D-05-0.178822D-04 0.604077D+01 0.160092D+01-0.246407D+01 3 0.453342D+01 0.604077D+01-0.400863D-05-0.646149D-04 0.646685D-04 21 22 23 24 25 1-0.646149D-04 0.591929D+01-0.146767D+01 0.133873D-04-0.201097D-03 2 0.646685D-04-0.146767D+01 0.407174D+01-0.303082D-04 0.627270D-04 3-0.441312D+01 0.133873D-04-0.303082D-04-0.218156D+01-0.453342D+01 26 27 28 29 30 1 0.627270D-04-0.453342D+01 0.384081D+01-0.337088D+01 0.917460D-05 2-0.122808D-03 0.604076D+01-0.337088D+01 0.457714D+01 0.235028D-05 3 0.604076D+01-0.136959D-03 0.917460D-05 0.235028D-05-0.182059D+01 31 32 33 34 35 1-0.412225D+01-0.212188D+01-0.125952D-05 0.187906D-04 0.000000D+00 2-0.212188D+01-0.426982D+01 0.944844D-05 0.000000D+00 0.207844D-05 3-0.125952D-05 0.944844D-05 0.175190D+01 0.773429D+01-0.305749D+01 36 37 38 39 40 1 0.773429D+01 0.879041D+01 0.434493D+01-0.243815D-05 0.358000D+01 2-0.305749D+01 0.434493D+01 0.289267D+01-0.253848D-05 0.349026D+01 3 0.333290D-04-0.243815D-05-0.253848D-05 0.803793D+00-0.227931D-05 41 42 43 44 45 1 0.349026D+01-0.227931D-05-0.122502D-04 0.194828D-05 0.244753D-01 2 0.369488D+01 0.000000D+00 0.194828D-05-0.952819D-05 0.278831D+00 3 0.000000D+00 0.455839D+00 0.244753D-01 0.278831D+00-0.494055D-05 46 47 48 49 50 1-0.384076D+01-0.337090D+01 0.186661D-04-0.412229D+01 0.212192D+01 2-0.337090D+01-0.457716D+01 0.245313D-05 0.212192D+01-0.426983D+01 3 0.186661D-04 0.245313D-05 0.182060D+01-0.108851D-04-0.764854D-05 51 52 53 54 55 1-0.108851D-04 0.889088D-04-0.768847D-05-0.773428D+01-0.879043D+01 2-0.764854D-05-0.768847D-05 0.357028D-04-0.305749D+01 0.434494D+01 3 0.175188D+01-0.773428D+01-0.305749D+01 0.818780D-04 0.302165D-04 56 57 58 59 60 1 0.434494D+01 0.302165D-04 0.358000D+01-0.349026D+01-0.153609D-04 2-0.289267D+01-0.133902D-04-0.349026D+01 0.369488D+01 0.134458D-04 3-0.133902D-04-0.803794D+00-0.153609D-04 0.134458D-04 0.455838D+00 61 62 63 64 65 1 0.714088D-04-0.320609D-04-0.244785D-01-0.489184D-04 0.472414D+01 2-0.320609D-04 0.333535D-04 0.278831D+00 0.472414D+01 0.416306D-05 3-0.244785D-01 0.278831D+00 0.444513D-04-0.189637D-04-0.163954D-04 66 67 68 69 70 1-0.189637D-04-0.744711D+01-0.160800D-04-0.466100D-05-0.604784D-05 2-0.163954D-04-0.160800D-04-0.530177D+01 0.154184D-04 0.118889D-05 3-0.101604D-04-0.466100D-05 0.154184D-04 0.515681D+00-0.231016D-05 71 72 73 74 75 1 0.118889D-05-0.231016D-05 0.947038D+01-0.377906D+01 0.000000D+00 2-0.191406D-04-0.591335D+01-0.377906D+01 0.209706D+01-0.134332D-05 3-0.591335D+01-0.226212D-04 0.000000D+00-0.134332D-05 0.874510D+00 76 77 78 79 80 1-0.373038D+01 0.302369D+01-0.102417D-05 0.102345D-05 0.000000D+00 2 0.302369D+01-0.259189D+01-0.315791D-05 0.000000D+00 0.570129D-05 3-0.102417D-05-0.315791D-05 0.270713D+00-0.259025D+00-0.334208D+00 81 82 83 84 85 1-0.259025D+00-0.947037D+01-0.377906D+01 0.676407D-05-0.373038D+01 2-0.334208D+00-0.377906D+01-0.209706D+01 0.322357D-05-0.302368D+01 3-0.527875D-05 0.676407D-05 0.322357D-05-0.874512D+00 0.295668D-05 86 87 88 89 90 1-0.302368D+01 0.295668D-05-0.403674D-05-0.291830D-05 0.259025D+00 2-0.259188D+01 0.125888D-05-0.291830D-05 0.924891D-05-0.334205D+00 3 0.125888D-05 0.270720D+00 0.259025D+00-0.334205D+00-0.781273D-05 91 92 93 94 95 1 0.249419D-05-0.124146D+01 0.000000D+00-0.132211D+00 0.585983D-05 2-0.124146D+01 0.806194D-05 0.000000D+00 0.585983D-05-0.117408D+02 3 0.000000D+00 0.000000D+00 0.423492D-05 0.000000D+00-0.342236D-05 96 97 98 99 1 0.000000D+00-0.129938D-04-0.232161D-05 0.274781D-05 2-0.342236D-05-0.232161D-05 0.000000D+00-0.483313D+00 3-0.774372D+00 0.274781D-05-0.483313D+00-0.374092D-05 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1 0.741005D-04-0.187673D+01-0.356626D-04 0.726874D+01 0.136854D-04 2-0.187673D+01-0.792706D-05-0.665724D-04 0.136854D-04 0.161565D+02 3-0.356626D-04-0.665724D-04 0.778496D-04-0.182085D-04 0.105898D-03 6 7 8 9 10 1-0.182085D-04 0.934273D-04-0.293753D-04-0.123845D-04 0.391871D+01 2 0.105898D-03-0.293753D-04 0.151723D-03-0.298917D+01 0.224960D+01 3-0.103906D+02-0.123845D-04-0.298917D+01 0.772498D-04 0.628159D-04 11 12 13 14 15 1 0.224960D+01 0.628159D-04 0.698237D+01 0.190455D+01 0.192588D-04 2 0.316601D+01-0.877934D-04 0.190455D+01 0.610658D+01-0.213654D-04 3-0.877934D-04 0.180621D+02 0.192588D-04-0.213654D-04-0.224563D+01 16 17 18 19 20 1-0.255496D-04-0.773838D-05 0.597023D+01-0.391878D+01 0.224958D+01 2-0.773838D-05-0.473504D-04 0.855591D+01 0.224958D+01-0.316598D+01 3 0.597023D+01 0.855591D+01 0.146782D-04-0.838107D-04 0.192965D-03 21 22 23 24 25 1-0.838107D-04 0.698231D+01-0.190460D+01 0.254046D-04-0.247082D-03 2 0.192965D-03-0.190460D+01 0.610657D+01-0.265580D-04 0.836627D-04 3-0.180622D+02 0.254046D-04-0.265580D-04-0.224564D+01-0.597022D+01 26 27 28 29 30 1 0.836627D-04-0.597022D+01 0.512301D+01-0.406947D+01-0.149114D-04 2-0.175485D-03 0.855591D+01-0.406947D+01 0.546264D+01-0.228191D-04 3 0.855591D+01-0.195265D-03-0.149114D-04-0.228191D-04-0.158086D+01 31 32 33 34 35 1-0.509262D+01-0.247481D+01-0.124198D-04 0.413906D-04-0.516007D-05 2-0.247481D+01-0.609648D+01-0.606962D-04-0.516007D-05 0.916553D-05 3-0.124198D-04-0.606962D-04 0.928864D+01 0.104939D+02-0.350280D+01 36 37 38 39 40 1 0.104939D+02 0.910047D+01 0.455566D+01-0.223095D-05 0.376964D+01 2-0.350280D+01 0.455566D+01 0.295640D+01-0.768677D-05 0.361289D+01 3 0.737763D-04-0.223095D-05-0.768677D-05 0.167347D+01-0.392775D-05 41 42 43 44 45 1 0.361289D+01-0.392775D-05-0.223177D-04 0.740723D-05-0.131859D+01 2 0.375189D+01 0.299699D-05 0.740723D-05-0.172405D-04 0.416722D+00 3 0.299699D-05-0.415268D-01-0.131859D+01 0.416722D+00-0.268804D-04 46 47 48 49 50 1-0.512294D+01-0.406949D+01-0.123443D-04-0.509267D+01 0.247486D+01 2-0.406949D+01-0.546267D+01 0.000000D+00 0.247486D+01-0.609649D+01 3-0.123443D-04 0.000000D+00 0.158093D+01 0.354556D-04-0.718420D-04 51 52 53 54 55 1 0.354556D-04 0.921929D-04 0.000000D+00-0.104939D+02-0.910049D+01 2-0.718420D-04 0.000000D+00 0.412284D-04-0.350278D+01 0.455566D+01 3 0.928857D+01-0.104939D+02-0.350278D+01 0.110768D-03 0.375744D-04 56 57 58 59 60 1 0.455566D+01 0.375744D-04 0.376964D+01-0.361289D+01-0.225950D-04 2-0.295641D+01-0.951907D-05-0.361289D+01 0.375189D+01 0.208338D-04 3-0.951907D-05-0.167347D+01-0.225950D-04 0.208338D-04-0.415282D-01 61 62 63 64 65 1 0.812300D-04-0.401252D-04 0.131859D+01-0.689556D-04 0.545495D+01 2-0.401252D-04 0.361365D-04 0.416715D+00 0.545495D+01 0.529064D-05 3 0.131859D+01 0.416715D+00 0.632680D-04 0.424940D-04-0.143833D-05 66 67 68 69 70 1 0.424940D-04-0.109284D+02-0.213580D-04-0.355844D-04-0.938912D-05 2-0.143833D-05-0.213580D-04-0.637400D+01 0.835360D-04 0.000000D+00 3-0.675481D-04-0.355844D-04 0.835360D-04-0.634546D+01-0.512721D-05 71 72 73 74 75 1 0.000000D+00-0.512721D-05 0.977705D+01-0.392672D+01 0.173098D-05 2-0.232615D-04-0.631000D+01-0.392672D+01 0.209005D+01-0.464258D-05 3-0.631000D+01-0.146587D-04 0.173098D-05-0.464258D-05 0.151282D+01 76 77 78 79 80 1-0.390153D+01 0.308434D+01 0.131389D-05-0.205044D-05 0.317718D-05 2 0.308434D+01-0.260671D+01-0.151872D-04 0.317718D-05 0.128432D-04 3 0.131389D-05-0.151872D-04 0.176008D+01-0.111313D+01-0.726539D+00 81 82 83 84 85 1-0.111313D+01-0.977705D+01-0.392671D+01 0.297145D-05-0.390152D+01 2-0.726539D+00-0.392671D+01-0.209005D+01 0.639070D-05-0.308433D+01 3-0.106853D-04 0.297145D-05 0.639070D-05-0.151282D+01 0.100597D-04 86 87 88 89 90 1-0.308433D+01 0.100597D-04 0.397140D-05-0.997948D-05 0.111312D+01 2-0.260670D+01-0.125658D-04-0.997948D-05 0.195538D-04-0.726536D+00 3-0.125658D-04 0.176009D+01 0.111312D+01-0.726536D+00-0.717702D-05 91 92 93 94 95 1 0.193649D-05-0.119608D+01 0.136911D-05 0.140137D+00 0.592127D-05 2-0.119608D+01 0.845889D-05 0.101266D-05 0.592127D-05-0.120926D+02 3 0.136911D-05 0.101266D-05 0.000000D+00 0.124890D-05-0.501757D-05 96 97 98 99 1 0.124890D-05-0.184709D-04-0.235985D-05 0.635000D-05 2-0.501757D-05-0.235985D-05-0.513738D-05-0.187535D+00 3-0.790711D+00 0.635000D-05-0.187535D+00-0.203520D-04 1\1\GINC-CO-COMPUTE2\Freq\RB3LYP\LANL2DZ\C5H5N1\ZNAMESKI\31-Oct-2008\0 \\#p b3lyp/lanl2dz freq=raman cphf=rdfreq pop=regular Density\\pyrOptl anl2dzRdFreq.gjf\\0,1\N,0.,1.43041897,0.000001\C,1.16260004,0.72868198 ,-0.0000000714\C,-1.16260004,0.72868103,-0.000002\C,1.21184504,-0.6792 6902,-0.0000000714\H,2.07523203,1.31984198,-0.0000000714\C,-1.21184504 ,-0.67927003,0.000001\H,-2.07523298,1.31984103,0.000002\C,0.,-1.396471 98,-0.0000000714\H,2.1698029,-1.19159901,-0.0000000714\H,-2.1698029,-1 .19159901,0.000002\H,0.000001,-2.48354101,-0.0000000714\\Version=IA64L -G03RevE.01\State=1-A\HF=-248.2394213\RMSD=9.142e-09\RMSF=0.000e+00\Ze roPoint=0.0892706\Thermal=0.0935143\Dipole=0.0000002,-1.0536789,0.0000 007\DipoleDeriv=-0.3834032,0.0000004,0.0000007,0.,-0.3675884,0.0000003 ,0.,-0.0000001,-0.2616313,0.2695862,0.0459915,-0.0000001,0.2359051,0.2 178191,0.0000004,0.,-0.0000001,-0.0725143,0.269587,-0.0459921,-0.00000 08,-0.2359052,0.2178185,0.,-0.0000022,0.0000014,-0.0725144,-0.0222263, -0.0991368,-0.0000003,-0.2275951,-0.1757175,-0.0000001,0.,-0.0000003,- 0.1186578,-0.0832769,-0.0711982,0.,-0.0958265,0.0450798,0.,0.,0.,0.139 3462,-0.0222268,0.0991365,0.,0.2275948,-0.1757174,0.,0.0000003,-0.0000 002,-0.1186577,-0.0832773,0.0711984,0.0000003,0.0958266,0.0450797,-0.0 000002,0.0000021,-0.0000011,0.1393461,0.0950156,0.,0.0000002,-0.000000 2,0.202146,-0.0000003,0.0000003,0.0000003,-0.1208933,-0.0681488,0.0812 463,0.,0.0928114,0.0500993,0.,0.,0.,0.1671062,-0.0681486,-0.0812462,0. ,-0.092811,0.0500997,0.0000001,-0.0000002,0.,0.1671064,0.0965192,0.000 0003,0.0000001,0.0000001,-0.1091188,0.,-0.0000001,0.0000001,0.1519637\ Polar=67.1964368,-0.0000045,62.0945364,-0.0000048,-0.000011,23.0233709 \PolarDeriv=0.0000124,0.56251,-0.0000059,0.0000174,-0.0000241,0.,-0.39 37105,0.0000024,12.2196362,0.0000018,0.0000172,1.1721645,0.0000194,-0. 000006,0.0000285,0.0000011,2.338693,0.0000375,0.5630256,0.5228332,0.46 84903,-0.0000057,0.0000167,0.8322213,3.2921951,0.7959099,-0.145187,0.0 000048,-0.0000215,-1.1681438,0.0000049,-0.0000036,0.0000013,2.7329114, 3.3244398,-0.0000108,-0.5630286,0.5228271,-0.4684791,-0.0000415,0.0000 241,-0.8322215,3.2921862,-0.7959176,-0.1451899,0.0000146,-0.0000218,-1 .1681469,-0.0001263,0.0000379,-0.000056,-2.7329118,3.3244341,-0.000110 1,1.0636921,-2.0196562,2.1534154,0.0000086,0.0000069,-1.4585338,-1.902 3725,-1.286714,-0.5829558,0.0000051,0.0000152,-0.3154195,0.0000026,-0. 0000028,-0.0000032,4.7378889,-2.0530396,0.0000167,7.7474557,3.5556306, 2.616554,-0.0000018,-0.0000012,0.4306352,2.961287,3.0060064,3.445476,- 0.0000022,-0.0000004,0.4656044,-0.0000052,0.0000015,-0.0000029,0.88908 41,0.3886595,-0.0000005,-1.0636755,-2.0196653,-2.1534282,0.0000159,0.0 000043,1.4585352,-1.9023868,1.2867187,-0.5829691,-0.0000159,-0.0000004 ,-0.3154196,0.0000635,-0.0000063,0.0000195,-4.7378899,-2.0530405,0.000 067,-7.74747,3.5556336,-2.6165544,0.0000215,-0.0000121,-0.4306357,2.96 12877,-3.0060093,3.4454763,-0.0000094,0.0000089,0.4656034,0.000059,-0. 0000224,0.0000252,-0.8890891,0.3886622,0.0000334,-0.0000161,2.9987455, 0.0000012,-0.0000235,-0.0000164,-0.0000015,-1.3961282,-0.0000079,-2.33 00854,0.0000013,0.0000004,1.609701,0.0000003,0.000003,-0.0000118,0.000 0017,-4.3416494,-0.0000238,8.342325,-3.1814294,2.0373291,0.0000008,-0. 0000005,0.5915606,-3.1290001,2.7297545,-2.4933369,-0.0000006,-0.000000 1,-0.0797569,0.0000004,-0.0000003,0.0000006,0.4257918,-0.2574718,-0.00 00012,-8.3423228,-3.1814259,-2.0373283,0.0000077,0.0000023,-0.5915636, -3.128994,-2.7297487,-2.493329,0.0000003,0.0000053,-0.0797509,-0.00001 12,0.0000005,-0.0000011,-0.4257901,-0.2574702,-0.0000056,0.0000034,-1. 3154895,0.0000067,0.0000006,0.,0.0000045,-0.6549825,0.0000055,-10.3371 859,0.0000002,-0.0000028,-0.5863884,-0.0000056,-0.0000014,0.0000029,0. 0000005,-0.80227,-0.0000002\PG=C01 [X(C5H5N1)]\NImag=0\\0.64121143,-0. 00000064,0.37115772,0.00000027,0.00000031,0.09944647,-0.27806449,0.091 09076,0.00000005,0.73050498,0.07986782,-0.16357050,-0.00000012,0.06534 048,0.67689699,0.00000015,-0.00000008,-0.07126264,-0.00000004,0.000000 15,0.16230737,-0.27806331,-0.09109014,-0.00000038,-0.09003644,0.017536 07,-0.00000013,0.73050273,-0.07986728,-0.16357036,-0.00000042,-0.01753 618,0.05346601,0.00000007,-0.06534005,0.67689626,-0.00000029,-0.000000 14,-0.07126278,0.00000011,0.00000002,0.00567588,-0.00000064,0.00000042 ,0.16230764,0.02685439,0.03803091,0.00000003,-0.13366075,0.03074224,0. 00000002,-0.01754366,-0.02463409,-0.00000002,0.74439156,0.09182232,-0. 02951996,0.00000004,-0.03266996,-0.32736374,-0.00000002,-0.04025274,-0 .05575984,-0.00000002,-0.03792029,0.67774722,0.00000003,-0.00000008,0. 02484163,-0.00000004,0.,-0.07463815,0.,-0.00000001,-0.01085794,-0.0000 0007,0.00000004,0.14162923,-0.03087528,-0.00914369,-0.00000003,-0.2476 5256,-0.13450930,0.,-0.00163467,0.00189779,0.00000003,0.00471615,0.006 38272,0.,0.27429345,0.02248271,0.01120077,0.00000001,-0.13804012,-0.14 996429,-0.00000002,0.00486963,0.00016334,-0.00000001,-0.02721037,-0.01 004771,-0.00000002,0.13539861,0.15388239,-0.00000002,0.00000003,-0.003 99203,0.,-0.00000007,-0.04201398,0.00000003,0.00000003,0.01064517,0.,0 .00000003,0.00699958,0.,0.00000003,0.02675804,0.02685447,-0.03803083,0 .00000004,-0.01754363,0.02463418,0.00000001,-0.13366059,-0.03074241,0. 00000004,-0.05355532,-0.01581145,0.00000005,0.00004582,0.00117286,0.,0 .74439336,-0.09182221,-0.02951990,0.00000008,0.04025274,-0.05575982,-0 .00000006,0.03266987,-0.32736358,0.00000038,0.01581143,0.06550330,0.00 000002,0.00032673,-0.00030121,-0.00000004,0.03792013,0.67774702,-0.000 00009,-0.00000010,0.02484161,-0.00000003,0.00000002,-0.01085795,0.0000 0010,0.00000057,-0.07463815,-0.00000001,-0.00000004,0.00717685,0.,0.,- 0.00059659,-0.00000045,-0.00000056,0.14162905,-0.03087524,0.00914365,0 .00000006,-0.00163467,-0.00189780,0.00000002,-0.24765152,0.13450845,0. 00000073,0.00004583,-0.00032673,0.,-0.00076760,0.00052313,0.,0.0047161 2,-0.00638270,0.00000006,0.27429239,-0.02248268,0.01120075,0.00000004, -0.00486962,0.00016333,-0.00000003,0.13803921,-0.14996378,-0.00000053, -0.00117286,-0.00030121,0.,-0.00052313,0.00040973,0.,0.02721037,-0.010 04770,-0.00000010,-0.13539774,0.15388191,-0.00000013,0.00000002,-0.003 99205,-0.00000003,-0.00000004,0.01064516,0.00000104,-0.00000072,-0.042 01416,0.00000002,0.,-0.00059659,0.,0.,0.00050412,-0.00000006,0.0000001 3,0.00699958,-0.00000085,0.00000059,0.02675826,-0.08003898,-0.00000003 ,-0.00000005,0.04012388,-0.07422650,-0.00000004,0.04012380,0.07422658, 0.00000004,-0.28963070,-0.06746083,0.,0.00115669,0.00157832,-0.0000000 2,-0.28963178,0.06746134,0.00000019,0.00115669,-0.00157832,0.00000002, 0.66691368,-0.00000003,0.00407970,0.00000003,-0.03475406,-0.02762102,0 .,0.03475415,-0.02762106,-0.00000008,-0.12469813,-0.18558286,0.0000000 2,0.00134732,-0.00510789,0.,0.12469861,-0.18558303,-0.00000001,-0.0013 4731,-0.00510790,0.00000003,-0.00000084,0.75909265,0.00000005,0.000000 03,-0.01093101,0.,0.00000003,0.01016711,-0.00000009,0.00000005,0.01016 713,0.00000005,0.,-0.06861304,0.,0.,0.00699125,0.00000017,-0.00000008, -0.06861293,0.00000002,0.,0.00699124,-0.00000022,0.,0.14904089,0.00188 628,-0.00041784,0.,0.00207158,-0.00619006,0.,0.00066665,-0.00098191,0. ,-0.28346185,0.12179559,0.,0.00065372,0.00063674,0.,-0.00245519,-0.003 57784,0.,-0.00006056,0.00011679,0.,-0.01573640,0.01686298,0.,0.2965333 9,0.00034228,-0.00611389,0.,0.03149801,-0.00631311,0.,-0.00232963,-0.0 0113023,0.,0.12131024,-0.12380768,0.,-0.00097983,0.00033422,0.,-0.0038 2787,-0.00101753,0.,0.00027410,0.00012861,0.,-0.01799060,0.01046137,0. ,-0.12818357,0.12610059,0.,0.,0.00819562,0.,0.,0.00177375,0.,-0.000000 01,-0.00038425,0.,0.,-0.03984287,0.,0.,-0.00307701,0.,0.,0.00826696,0. ,0.,-0.00192885,0.,0.,0.00385836,-0.00000001,0.,0.02704473,0.00188628, 0.00041784,0.,0.00066665,0.00098191,0.,0.00207157,0.00619007,-0.000000 02,-0.00245518,0.00357783,0.00000002,-0.00006056,-0.00011679,0.,-0.283 46279,-0.12179596,0.00000027,0.00065372,-0.00063673,0.,-0.01573636,-0. 01686298,0.,-0.00082750,-0.00059253,0.,0.29653429,-0.00034227,-0.00611 389,0.00000002,0.00232963,-0.00113023,0.,-0.03149805,-0.00631316,-0.00 000001,0.00382787,-0.00101752,0.00000001,-0.00027410,0.00012861,0.,-0. 12131055,-0.12380762,0.00000020,0.00097983,0.00033422,0.,0.01799060,0. 01046140,-0.00000002,0.00059253,0.00038553,0.,0.12818394,0.12610054,0. ,0.,0.00819562,-0.00000002,0.,-0.00038425,0.00000008,0.00000006,0.0017 7376,0.,0.,0.00826697,0.,0.,-0.00192886,0.00000022,0.00000011,-0.03984 276,-0.00000002,0.,-0.00307701,0.00000001,0.00000001,0.00385837,0.,0., 0.00026694,-0.00000027,-0.00000018,0.02704461,-0.00077554,0.,0.,-0.004 77457,-0.00227903,0.,-0.00477457,0.00227903,0.00000002,0.00429951,-0.0 2913647,0.00000001,0.00012485,-0.00129471,0.,0.00429952,0.02913647,-0. 00000002,0.00012485,0.00129471,0.,-0.05870052,0.00000029,0.00000002,0. 00072987,0.00047941,0.,0.00072987,-0.00047942,0.,0.05871673,0.,0.00076 955,0.,-0.00264169,0.00119638,0.,0.00264169,0.00119639,0.,0.00591304,- 0.00984999,0.00000001,0.00007687,-0.00069796,0.,-0.00591303,-0.0098499 4,0.00000002,-0.00007687,-0.00069796,0.,0.00000027,-0.34747135,0.,-0.0 0065339,0.00097212,0.,0.00065339,0.00097212,0.,-0.00000027,0.36346063, 0.00000003,0.00000001,-0.00408045,0.,0.00000001,0.00858771,-0.00000001 ,-0.00000002,0.00858771,-0.00000002,0.,0.00563434,0.,0.,-0.00028970,-0 .00000003,0.,0.00563434,0.,0.,-0.00028970,0.00000005,0.00000002,-0.042 91738,0.,0.,-0.00417338,0.,0.,-0.00417338,-0.00000002,-0.00000001,0.02 747988\\0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 4 hours 3 minutes 48.1 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 31 02:34:22 2008.