Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=pyrRdFreq2.gjf Output=pyrRdFreq2.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-12533.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 12534. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.02, 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: AM64L-G03RevD.02 1-Mar-2006 29-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=pyrRdFreq.chk ---------------------------------------------------------------------- #P Geom=AllCheck Guess=Read GenChk RB3LYP/LANL2DZ Freq=Raman CPHF=RdFr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=11001,83=1,84=1/1,3,6; 2/40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6,96=-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; 6/7=2,8=2,9=2,10=2,28=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=5,7=1,16=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=2,28=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 Tue Jul 29 00:57:38 2008, MaxMem= 1009254400 cpu: 4.3 (Enter /share/apps//g03/l101.exe) --- pyr --- Redundant internal coordinates taken from checkpoint file: pyrRdFreq.chk Charge = 0 Multiplicity = 1 N,0,-0.0078546323,-0.0006094139,-2.2880706157 C,0,-1.1672419527,-0.0058706211,-2.9951093911 C,0,1.1581395912,0.0050303196,-2.9845564098 C,0,-1.2099725214,-0.0058069793,-4.4031493243 H,0,-2.0826453792,-0.0103109126,-2.4081984873 C,0,1.2137478357,0.0055509471,-4.3919596106 H,0,2.0678882326,0.0091011426,-2.3890272134 C,0,0.0051909952,0.0000613258,-5.114638678 H,0,-2.1657437356,-0.0102210353,-4.9193904889 H,0,2.1743034085,0.0101329379,-4.8992933609 H,0,0.0102371579,0.0002872892,-6.20176742 Recover connectivity data from disk. 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= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 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= -1.0000000 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 Tue Jul 29 00:57:50 2008, MaxMem= 1009254400 cpu: 6.9 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.358 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3582 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.4087 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4081 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4082 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7729 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 123.1144 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 115.9582 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 120.9274 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 123.1137 calculate D2E/DX2 analytically ! ! A6 A(1,3,7) 115.9402 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 120.9461 calculate D2E/DX2 analytically ! ! A8 A(2,4,8) 118.6109 calculate D2E/DX2 analytically ! ! A9 A(2,4,9) 120.1128 calculate D2E/DX2 analytically ! ! A10 A(8,4,9) 121.2763 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 118.6151 calculate D2E/DX2 analytically ! ! A12 A(3,6,10) 120.104 calculate D2E/DX2 analytically ! ! A13 A(8,6,10) 121.2809 calculate D2E/DX2 analytically ! ! A14 A(4,8,6) 118.7731 calculate D2E/DX2 analytically ! ! A15 A(4,8,11) 120.6151 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 120.6118 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0041 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -0.0043 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,7) -179.9972 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,8) -0.0039 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,9) 179.9961 calculate D2E/DX2 analytically ! ! D7 D(5,2,4,8) -179.9994 calculate D2E/DX2 analytically ! ! D8 D(5,2,4,9) 0.0005 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) 0.0042 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,10) -179.9968 calculate D2E/DX2 analytically ! ! D11 D(7,3,6,8) 179.9968 calculate D2E/DX2 analytically ! ! D12 D(7,3,6,10) -0.0043 calculate D2E/DX2 analytically ! ! D13 D(2,4,8,6) 0.0036 calculate D2E/DX2 analytically ! ! D14 D(2,4,8,11) 179.9998 calculate D2E/DX2 analytically ! ! D15 D(9,4,8,6) -179.9963 calculate D2E/DX2 analytically ! ! D16 D(9,4,8,11) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(3,6,8,4) -0.0038 calculate D2E/DX2 analytically ! ! D18 D(3,6,8,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,6,8,4) 179.9973 calculate D2E/DX2 analytically ! ! D20 D(10,6,8,11) 0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Tue Jul 29 00:58:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 00:58:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007855 -0.000609 -2.288071 2 6 0 -1.167242 -0.005871 -2.995109 3 6 0 1.158140 0.005030 -2.984556 4 6 0 -1.209973 -0.005807 -4.403149 5 1 0 -2.082645 -0.010311 -2.408198 6 6 0 1.213748 0.005551 -4.391960 7 1 0 2.067888 0.009101 -2.389027 8 6 0 0.005191 0.000061 -5.114639 9 1 0 -2.165744 -0.010221 -4.919390 10 1 0 2.174303 0.010133 -4.899293 11 1 0 0.010237 0.000287 -6.201767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.357980 0.000000 3 C 1.358185 2.325431 0.000000 4 C 2.432832 1.408688 2.760521 0.000000 5 H 2.078288 1.087404 3.291673 2.177477 0.000000 6 C 2.432838 2.760513 1.408501 2.423773 3.847307 7 H 2.078219 3.291448 1.087343 3.847243 4.150623 8 C 2.826598 2.422197 2.422099 1.408146 3.418185 9 H 3.403002 2.167921 3.846039 1.086289 2.512567 10 H 3.403001 3.846050 2.167679 3.420488 4.932300 11 H 3.913739 3.416014 3.415867 2.173471 4.332601 6 7 8 9 10 6 C 0.000000 7 H 2.177454 0.000000 8 C 1.408157 3.418151 0.000000 9 H 3.420438 4.932216 2.179721 0.000000 10 H 1.086313 2.512521 2.179799 4.340141 0.000000 11 H 2.173447 4.332550 1.087140 2.525766 2.525810 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 0.000842 -1.430293 0.000011 2 6 0 1.163090 -0.727947 -0.000016 3 6 0 -1.162341 -0.729100 -0.000021 4 6 0 1.211511 0.679908 0.000009 5 1 0 2.076124 -1.318554 0.000013 6 6 0 -1.212261 0.678517 0.000008 7 1 0 -2.074499 -1.320946 0.000050 8 6 0 -0.000780 1.396304 -0.000018 9 1 0 2.169372 1.192282 0.000050 10 1 0 -2.170769 1.189730 0.000033 11 1 0 -0.001433 2.483445 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8855901 5.7184954 2.9004199 Leave Link 202 at Tue Jul 29 00:58:23 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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 203.8825102083 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 Tue Jul 29 00:58:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 00:58:46 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 00:58:59 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pyrRdFreq.chk Guess basis will be translated and rotated to current coordinates. 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 Tue Jul 29 00:59:10 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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= 3972707. IEnd= 123694 IEndB= 123694 NGot=1009254400 MDV=1006987253 LenX=1006987253 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= -248.239421094249 DIIS: error= 4.42D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239421094249 IErMin= 1 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.07D-11 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=3.00D-07 MaxDP=2.29D-06 OVMax= 1.82D-06 Cycle 2 Pass 1 IDiag 1: E= -248.239421094270 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421094270 IErMin= 2 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 4.59D-13 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01 0.986D+00 Coeff: 0.136D-01 0.986D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=6.72D-07 DE=-2.11D-11 OVMax= 9.61D-07 Cycle 3 Pass 1 IDiag 1: E= -248.239421094268 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239421094270 IErMin= 2 ErrMin= 1.05D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 4.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-01 0.654D+00 0.386D+00 Coeff: -0.396D-01 0.654D+00 0.386D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=3.91D-07 DE= 1.53D-12 OVMax= 6.13D-07 Cycle 4 Pass 1 IDiag 1: E= -248.239421094270 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421094270 IErMin= 4 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 6.57D-15 BMatP= 4.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.247D+00 0.155D+00 0.614D+00 Coeff: -0.159D-01 0.247D+00 0.155D+00 0.614D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-09 MaxDP=4.22D-08 DE=-1.71D-12 OVMax= 4.27D-08 SCF Done: E(RB+HF-LYP) = -248.239421094 A.U. after 4 cycles Convg = 0.1818D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911936702D+02 PE=-9.836340606163D+02 EE= 2.848209356435D+02 Leave Link 502 at Tue Jul 29 00:59:25 2008, MaxMem= 1009254400 cpu: 15.2 (Enter /share/apps//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 Tue Jul 29 00:59:37 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 42 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 39 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 39 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 39 RMS=1.31D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 39 RMS=1.69D-03 Max=4.01D-02 LinEq1: Iter= 10 NonCon= 39 RMS=3.73D-04 Max=7.13D-03 LinEq1: Iter= 11 NonCon= 39 RMS=1.29D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 39 RMS=4.51D-05 Max=9.13D-04 LinEq1: Iter= 13 NonCon= 37 RMS=3.44D-05 Max=5.97D-04 LinEq1: Iter= 14 NonCon= 33 RMS=7.90D-06 Max=1.20D-04 LinEq1: Iter= 15 NonCon= 23 RMS=1.94D-06 Max=6.49D-05 LinEq1: Iter= 16 NonCon= 15 RMS=5.39D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 7 RMS=6.89D-08 Max=1.39D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.75D-08 Max=3.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.85D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214440D-02 0.620856D+02 3 -0.162110D-04 0.107059D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221775D-02 0.634886D+02 3 -0.127481D-04 0.122785D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 0.226450D-02 0.643113D+02 3 -0.103995D-04 0.133182D-03 0.234303D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233990D-02 0.655362D+02 3 -0.636364D-05 0.150651D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263476D-02 0.694118D+02 3 0.131761D-04 0.230640D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789254D+02 2 0.291951D-02 0.722232D+02 3 0.414756D-04 0.339176D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.331976D-02 0.752421D+02 3 0.123170D-03 0.635124D-03 0.279131D+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 = -122.2544 Anisotropy = 614.6105 XX= -470.0403 YX= -0.1304 ZX= 0.0016 XY= -0.1748 YY= -184.2089 ZY= 0.0127 XZ= -0.0043 YZ= 0.0236 ZZ= 287.4859 Eigenvalues: -470.0403 -184.2089 287.4859 2 C Isotropic = 36.7568 Anisotropy = 176.1604 XX= -55.2176 YX= 55.6940 ZX= -0.0016 XY= 27.9492 YY= 11.2910 ZY= 0.0001 XZ= -0.0051 YZ= 0.0022 ZZ= 154.1971 Eigenvalues: -75.3945 31.4679 154.1971 3 C Isotropic = 36.7600 Anisotropy = 176.1580 XX= -55.1187 YX= -55.7564 ZX= 0.0049 XY= -28.0327 YY= 11.2000 ZY= 0.0020 XZ= 0.0041 YZ= 0.0015 ZZ= 154.1987 Eigenvalues: -75.3887 31.4700 154.1987 4 C Isotropic = 67.2524 Anisotropy = 175.5897 XX= -10.5047 YX= -39.4087 ZX= -0.0073 XY= -57.5844 YY= 27.9497 ZY= -0.0049 XZ= -0.0104 YZ= -0.0054 ZZ= 184.3122 Eigenvalues: -43.4465 60.8914 184.3122 5 H Isotropic = 23.4436 Anisotropy = 5.3217 XX= 22.3320 YX= 0.1636 ZX= 0.0000 XY= 0.8240 YY= 26.9390 ZY= 0.0000 XZ= 0.0001 YZ= -0.0003 ZZ= 21.0597 Eigenvalues: 21.0597 22.2797 26.9914 6 C Isotropic = 67.2776 Anisotropy = 175.5687 XX= -10.5999 YX= 39.3407 ZX= 0.0062 XY= 57.5134 YY= 28.1094 ZY= -0.0035 XZ= 0.0148 YZ= -0.0055 ZZ= 184.3234 Eigenvalues: -43.3968 60.9063 184.3234 7 H Isotropic = 23.4448 Anisotropy = 5.3204 XX= 22.3353 YX= -0.1723 ZX= 0.0002 XY= -0.8312 YY= 26.9376 ZY= 0.0001 XZ= -0.0006 YZ= -0.0005 ZZ= 21.0614 Eigenvalues: 21.0614 22.2812 26.9917 8 C Isotropic = 59.0019 Anisotropy = 201.9358 XX= 35.5997 YX= 0.0368 ZX= -0.0005 XY= 0.0290 YY= -52.2197 ZY= -0.0006 XZ= -0.0001 YZ= -0.0048 ZZ= 193.6258 Eigenvalues: -52.2197 35.5997 193.6258 9 H Isotropic = 24.9929 Anisotropy = 3.5109 XX= 25.8263 YX= -0.9287 ZX= 0.0000 XY= -1.9312 YY= 25.9768 ZY= -0.0001 XZ= -0.0001 YZ= -0.0001 ZZ= 23.1755 Eigenvalues: 23.1755 24.4696 27.3335 10 H Isotropic = 24.9933 Anisotropy = 3.5090 XX= 25.8240 YX= 0.9263 ZX= 0.0000 XY= 1.9287 YY= 25.9819 ZY= 0.0000 XZ= 0.0005 YZ= -0.0002 ZZ= 23.1740 Eigenvalues: 23.1740 24.4733 27.3327 11 H Isotropic = 24.6251 Anisotropy = 3.4331 XX= 26.9138 YX= 0.0009 ZX= 0.0000 XY= 0.0011 YY= 24.6687 ZY= 0.0000 XZ= 0.0000 YZ= 0.0003 ZZ= 22.2926 Eigenvalues: 22.2926 24.6687 26.9138 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= -58.9489 YX= -0.0009 ZX= 0.0000 XY= -0.0009 YY= -58.6960 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -103.4449 Isotropic diamagnetic susceptibility = -73.6966 Paramagnetic susceptibility tensor (au) XX= 53.2481 YX= 0.0017 ZX= 0.0000 XY= 0.0017 YY= 51.9434 ZY= 0.0001 XZ= 0.0000 YZ= 0.0001 ZZ= 83.3926 Isotropic paramagnetic susceptibility = 62.8614 Magnetic susceptibility tensor (au): XX= -5.7007 YX= 0.0008 ZX= 0.0000 XY= 0.0008 YY= -6.7526 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -20.0522 Isotropic total susceptibility = -10.8352 Magnetic susceptibility tensor (10**(-30) J/T**2): XX= -449.8459 YX= 0.0661 ZX= 0.0018 XY= 0.0661 YY= -532.8540 ZY= 0.0034 XZ= 0.0018 YZ= 0.0034 ZZ= -1582.3291 Isotropic susceptibility = -855.0097 Magnetic susceptibility tensor (cgs-ppm): XX= -27.0904 YX= 0.0040 ZX= 0.0001 XY= 0.0040 YY= -32.0892 ZY= 0.0002 XZ= 0.0001 YZ= 0.0002 ZZ= -95.2901 Isotropic susceptibility = -51.4899 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= -0.1049 YX= -0.6298 ZX= 0.4793 XY= -0.6298 YY= -0.0739 ZY= -2.3960 XZ= 0.4793 YZ= -2.3960 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 0.671967D+02 0.214440D-02-0.162110D-04 2 0.214440D-02 0.620856D+02 0.107059D-03 3-0.162110D-04 0.107059D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221775D-02-0.127481D-04 2 0.221775D-02 0.634886D+02 0.122785D-03 3-0.127481D-04 0.122785D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.226450D-02-0.103995D-04 2 0.226450D-02 0.643113D+02 0.133182D-03 3-0.103995D-04 0.133182D-03 0.234303D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233990D-02-0.636364D-05 2 0.233990D-02 0.655362D+02 0.150651D-03 3-0.636364D-05 0.150651D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263476D-02 0.131761D-04 2 0.263476D-02 0.694118D+02 0.230640D-03 3 0.131761D-04 0.230640D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789254D+02 0.291951D-02 0.414756D-04 2 0.291951D-02 0.722232D+02 0.339176D-03 3 0.414756D-04 0.339176D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331976D-02 0.123170D-03 2 0.331976D-02 0.752421D+02 0.635124D-03 3 0.123170D-03 0.635124D-03 0.279131D+02 Leave Link 1002 at Tue Jul 29 01:02:40 2008, MaxMem= 1009254400 cpu: 642.2 (Enter /share/apps//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 Tue Jul 29 01:02:52 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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 Tue Jul 29 01:03:07 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//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 Tue Jul 29 01:03:38 2008, MaxMem= 1009254400 cpu: 67.3 (Enter /share/apps//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= 2.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 184 with in-core refinement. 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 0.671967D+02 0.214440D-02-0.162110D-04 2 0.214440D-02 0.620856D+02 0.107059D-03 3-0.162110D-04 0.107059D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221775D-02-0.127481D-04 2 0.221775D-02 0.634886D+02 0.122785D-03 3-0.127481D-04 0.122785D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.226450D-02-0.103995D-04 2 0.226450D-02 0.643113D+02 0.133182D-03 3-0.103995D-04 0.133182D-03 0.234303D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233990D-02-0.636364D-05 2 0.233990D-02 0.655362D+02 0.150651D-03 3-0.636364D-05 0.150651D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263476D-02 0.131761D-04 2 0.263476D-02 0.694118D+02 0.230640D-03 3 0.131761D-04 0.230640D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789254D+02 0.291951D-02 0.414756D-04 2 0.291951D-02 0.722232D+02 0.339176D-03 3 0.414756D-04 0.339176D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331976D-02 0.123170D-03 2 0.331976D-02 0.752421D+02 0.635124D-03 3 0.123170D-03 0.635124D-03 0.279131D+02 Leave Link 1002 at Tue Jul 29 01:04:20 2008, MaxMem= 1009254400 cpu: 126.3 (Enter /share/apps//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 -- -14.33826 -10.23614 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408028 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180127 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.337596 2 C 0.138384 3 C 0.138181 4 C -0.105594 5 H 0.033688 6 C -0.105507 7 H 0.033759 8 C 0.058843 9 H 0.049717 10 H 0.049702 11 H 0.046423 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.337596 2 C 0.172071 3 C 0.171940 4 C -0.055877 5 H 0.000000 6 C -0.055805 7 H 0.000000 8 C 0.105266 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0002 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038825102083D+02 E-N=-9.836340605622D+02 KE= 2.466911936702D+02 Exact polarizability: 67.197 0.002 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 0.000 29.070 Calculating spin-rotation constants. Leave Link 601 at Tue Jul 29 01:04:39 2008, MaxMem= 1009254400 cpu: 8.9 (Enter /share/apps//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 Tue Jul 29 01:04:50 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 29 01:05:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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 Tue Jul 29 01:05:42 2008, MaxMem= 1009254400 cpu: 95.2 (Enter /share/apps//g03/l716.exe) Dipole =-6.03371761D-04 1.05355245D+00 4.33188683D-05 Polarizability= 6.71967391D+01 2.14440085D-03 6.20856097D+01 -1.62111154D-05 1.07058850D-04 2.30246537D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000089845 0.000009448 0.000041884 2 6 0.000044153 -0.000008149 0.000052435 3 6 -0.000201989 -0.000014311 0.000230845 4 6 0.000065040 0.000005321 0.000002966 5 1 0.000029433 0.000001108 -0.000007890 6 6 0.000000395 0.000007476 -0.000070618 7 1 0.000017264 0.000003348 -0.000011831 8 6 -0.000020154 -0.000007115 -0.000155565 9 1 0.000024076 0.000001843 -0.000051423 10 1 -0.000045000 0.000000622 -0.000060352 11 1 -0.000003063 0.000000408 0.000029549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230845 RMS 0.000068335 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640743D+00 2 0.253647D-02 0.995006D-01 3 0.147594D-02 -0.533213D-04 0.371090D+00 4 -0.277251D+00 -0.944452D-03 -0.915673D-01 0.730977D+00 5 -0.946904D-03 -0.712735D-01 -0.408499D-03 0.268521D-02 0.162322D+00 6 -0.803698D-01 -0.353423D-03 -0.164366D+00 -0.650564D-01 -0.413149D-03 7 -0.278421D+00 -0.992092D-03 0.902917D-01 -0.899757D-01 -0.446536D-03 8 -0.988526D-03 -0.713194D-01 0.443601D-03 -0.449388D-03 0.566533D-02 9 0.790840D-01 0.394934D-03 -0.162686D+00 0.168716D-01 0.680779D-04 10 0.274504D-01 0.198371D-04 -0.377777D-01 -0.133650D+00 -0.270937D-03 11 0.322861D-04 0.248542D-01 -0.164804D-03 -0.285717D-03 -0.746311D-01 12 -0.915594D-01 -0.418951D-03 -0.301287D-01 0.335621D-01 0.205616D-03 13 -0.308051D-01 -0.128260D-03 0.894611D-02 -0.248862D+00 -0.100261D-02 14 -0.120110D-03 -0.399792D-02 0.387097D-04 -0.100558D-02 -0.420311D-01 15 -0.226681D-01 -0.109913D-03 0.111396D-01 0.137525D+00 0.670455D-03 16 0.262534D-01 0.000000D+00 0.382917D-01 -0.172488D-01 -0.249285D-04 17 -0.136378D-04 0.248457D-01 0.191895D-03 -0.217882D-04 -0.108615D-01 18 0.920742D-01 0.440955D-03 -0.289204D-01 -0.400757D-01 -0.177792D-03 19 -0.309288D-01 -0.123102D-03 -0.934027D-02 -0.166926D-02 -0.577718D-04 20 -0.132161D-03 -0.399115D-02 -0.472605D-04 -0.592426D-04 0.106426D-01 21 0.222867D-01 0.100182D-03 0.112559D-01 0.486139D-02 0.253949D-04 22 -0.800372D-01 -0.323653D-03 -0.387243D-03 0.396192D-01 0.121951D-03 23 -0.323635D-03 -0.109298D-01 -0.545795D-05 0.131531D-03 0.101738D-01 24 -0.390801D-03 -0.531982D-05 0.407472D-02 0.350710D-01 0.173195D-03 25 0.188572D-02 -0.300534D-04 0.450490D-03 0.217430D-02 0.000000D+00 26 -0.293415D-04 0.819300D-02 0.503449D-05 0.761521D-05 0.178818D-02 27 -0.306515D-03 0.129632D-05 -0.611641D-02 -0.314857D-01 -0.146357D-03 28 0.188707D-02 -0.292390D-04 -0.376527D-03 0.683401D-03 0.523041D-05 29 -0.298981D-04 0.819696D-02 0.141418D-05 0.532795D-05 -0.384539D-03 30 0.380664D-03 0.453539D-05 -0.611396D-02 -0.232014D-02 -0.106818D-04 31 -0.776794D-03 0.154911D-04 -0.678937D-05 -0.479649D-02 -0.634408D-04 32 0.154520D-04 -0.407880D-02 -0.131167D-05 -0.635131D-04 0.859007D-02 33 -0.688389D-05 0.000000D+00 0.770780D-03 0.261372D-02 0.137413D-04 6 7 8 9 10 6 0.676606D+00 7 -0.181947D-01 0.729378D+00 8 -0.960024D-04 0.262847D-02 0.162314D+00 9 0.534783D-01 0.658590D-01 0.191839D-03 0.678261D+00 10 -0.298706D-01 -0.178465D-01 -0.379515D-04 0.248222D-01 0.744274D+00 11 -0.936677D-04 -0.408736D-04 -0.108633D-01 0.125744D-03 0.283215D-02 12 -0.327650D+00 0.404227D-01 0.198924D-03 -0.554608D-01 0.382154D-01 13 0.134015D+00 -0.159921D-02 -0.568694D-04 -0.190563D-02 0.461594D-02 14 0.655110D-03 -0.560687D-04 0.106491D-01 -0.680833D-05 -0.165318D-04 15 -0.148683D+00 -0.487604D-02 -0.203690D-04 0.130883D-03 0.272825D-01 16 -0.244683D-01 -0.133603D+00 -0.281936D-03 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-0.121812D-03 -0.101386D-01 0.135997D+00 0.600103D-03 22 -0.288779D+00 -0.101231D-02 -0.679550D-01 0.114440D-02 -0.275976D-04 23 -0.100299D-02 -0.686088D-01 -0.293135D-03 -0.273110D-04 0.699288D-02 24 -0.125167D+00 -0.561366D-03 -0.186459D+00 0.137604D-02 0.865103D-05 25 -0.248649D-02 -0.515898D-04 0.356862D-02 -0.585148D-04 0.888450D-05 26 -0.510780D-04 0.826915D-02 0.187252D-04 0.873294D-05 -0.192875D-02 27 0.382218D-02 0.195918D-04 -0.985138D-03 -0.274945D-03 -0.166810D-05 28 -0.284755D+00 -0.116639D-02 0.121024D+00 0.658018D-03 0.173023D-04 29 -0.116673D-02 -0.398512D-01 0.581669D-03 0.174485D-04 -0.308117D-02 30 0.120487D+00 0.578099D-03 -0.122577D+00 -0.978179D-03 -0.520701D-05 31 0.440594D-02 0.000000D+00 -0.290738D-01 0.130444D-03 0.222099D-05 32 -0.663934D-05 0.563405D-02 -0.132623D-03 0.193843D-05 -0.289453D-03 33 0.597453D-02 0.305117D-04 -0.996290D-02 0.807107D-04 0.000000D+00 21 22 23 24 25 21 0.155197D+00 22 0.160700D-02 0.666972D+00 23 0.100352D-04 0.242843D-02 0.149066D+00 24 -0.509237D-02 -0.426773D-03 -0.124086D-03 0.758947D+00 25 -0.117705D-03 -0.157114D-01 -0.886210D-04 -0.169733D-01 0.295532D+00 26 -0.105288D-05 -0.954825D-04 0.384766D-02 -0.814459D-04 0.124226D-02 27 0.126861D-03 0.178667D-01 0.828383D-04 0.104701D-01 0.128968D+00 28 0.635603D-03 -0.156983D-01 -0.949260D-04 0.167295D-01 -0.825836D-03 29 0.211107D-05 -0.876083D-04 0.384613D-02 0.765387D-04 -0.495307D-05 30 0.332918D-03 -0.181051D-01 -0.858075D-04 0.104606D-01 -0.597905D-03 31 -0.129039D-02 -0.587224D-01 -0.742387D-04 0.133894D-02 0.728198D-03 32 -0.601760D-05 -0.743731D-04 -0.429408D-01 0.620721D-04 0.230273D-04 33 -0.703457D-03 0.133682D-02 0.640875D-04 -0.347302D+00 0.652302D-03 26 27 28 29 30 26 0.270351D-01 27 0.589436D-03 0.127222D+00 28 -0.529968D-05 0.586776D-03 0.297865D+00 29 0.268403D-03 0.265107D-05 0.128901D-02 0.270459D-01 30 -0.290081D-05 0.385965D-03 -0.127360D+00 -0.613503D-03 0.124844D+00 31 0.231186D-04 -0.483088D-03 0.729979D-03 0.228428D-04 0.480920D-03 32 -0.417515D-02 -0.318490D-05 0.230186D-04 -0.417302D-02 0.130345D-05 33 0.212395D-05 0.972353D-03 -0.654177D-03 -0.402038D-05 0.970727D-03 31 32 33 31 0.587410D-01 32 0.146736D-03 0.275009D-01 33 -0.141064D-02 -0.698459D-04 0.363303D+00 Leave Link 716 at Tue Jul 29 01:05:54 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l106.exe) NDeriv= 33 NFrqRd= 7 LFDDif= 63 NDeriv= 33 NFrqRd= 7 LFDDif= 63 D2Numr ... symmetry will be used. Leave Link 106 at Tue Jul 29 01:06:07 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//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 203.8825112674 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 Tue Jul 29 01:06:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:06:37 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:06:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:06:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239418896579 DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239418896579 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 7.15D-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=3.50D-04 OVMax= 4.08D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419668330 Delta-E= -0.000000771751 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419668330 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 8.86D-08 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D+00 0.788D+00 Coeff: 0.212D+00 0.788D+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= -248.239419651538 Delta-E= 0.000000016793 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419668330 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 8.86D-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= -248.239419777151 Delta-E= -0.000000125613 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419777151 IErMin= 4 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 8.86D-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= -248.239419779741 Delta-E= -0.000000002590 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419779741 IErMin= 5 ErrMin= 2.31D-06 ErrMax= 2.31D-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: -0.758D-03-0.141D-01-0.573D-02 0.216D+00 0.805D+00 Coeff: -0.758D-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=4.24D-06 DE=-2.59D-09 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239419779990 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419779990 IErMin= 6 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 8.71D-13 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.869D-02-0.106D-01-0.193D-01-0.281D-01 0.107D+01 Coeff: 0.564D-03-0.869D-02-0.106D-01-0.193D-01-0.281D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=6.45D-07 DE=-2.49D-10 OVMax= 1.92D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419779995 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419779995 IErMin= 7 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 1.81D-14 BMatP= 8.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.893D-04-0.957D-03-0.135D-02-0.609D-02-0.134D-01 0.149D+00 Coeff-Com: 0.873D+00 Coeff: 0.893D-04-0.957D-03-0.135D-02-0.609D-02-0.134D-01 0.149D+00 Coeff: 0.873D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.85D-09 MaxDP=7.46D-08 DE=-4.43D-12 OVMax= 1.96D-07 SCF Done: E(RB+HF-LYP) = -248.239419780 A.U. after 7 cycles Convg = 0.6854D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466912003374D+02 PE=-9.836340654216D+02 EE= 2.848209340368D+02 Leave Link 502 at Tue Jul 29 01:07:15 2008, MaxMem= 1009254400 cpu: 16.7 (Enter /share/apps//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 Tue Jul 29 01:07:25 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.76D-03 Max=6.28D-02 LinEq1: Iter= 8 NonCon= 21 RMS=3.53D-03 Max=1.03D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.44D-03 Max=2.94D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.83D-04 Max=7.19D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.86D-04 Max=5.00D-03 LinEq1: Iter= 12 NonCon= 21 RMS=1.87D-04 Max=4.51D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.42D-05 Max=6.29D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.85D-06 Max=1.22D-04 LinEq1: Iter= 15 NonCon= 15 RMS=1.84D-06 Max=6.35D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.33D-07 Max=1.11D-05 LinEq1: Iter= 17 NonCon= 5 RMS=7.25D-08 Max=7.77D-07 LinEq1: Iter= 18 NonCon= 2 RMS=1.31D-08 Max=1.94D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.04D-09 Max=6.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.107176D-02 0.620856D+02 3 -0.153424D-04 0.107268D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.142932D-02 0.634885D+02 3 -0.117782D-04 0.123015D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.166041D-02 0.643112D+02 3 -0.936835D-05 0.133427D-03 0.234303D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.203622D-02 0.655362D+02 3 -0.524073D-05 0.150921D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.351254D-02 0.694117D+02 3 0.145445D-04 0.231035D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.491481D-02 0.722231D+02 3 0.427844D-04 0.339789D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.681756D-02 0.752421D+02 3 0.122979D-03 0.636615D-03 0.279132D+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 0.671967D+02 0.107176D-02-0.153424D-04 2 0.107176D-02 0.620856D+02 0.107268D-03 3-0.153424D-04 0.107268D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.142932D-02-0.117782D-04 2 0.142932D-02 0.634885D+02 0.123015D-03 3-0.117782D-04 0.123015D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.166041D-02-0.936835D-05 2 0.166041D-02 0.643112D+02 0.133427D-03 3-0.936835D-05 0.133427D-03 0.234303D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.203622D-02-0.524073D-05 2 0.203622D-02 0.655362D+02 0.150921D-03 3-0.524073D-05 0.150921D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.351254D-02 0.145445D-04 2 0.351254D-02 0.694117D+02 0.231035D-03 3 0.145445D-04 0.231035D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.491481D-02 0.427844D-04 2 0.491481D-02 0.722231D+02 0.339789D-03 3 0.427844D-04 0.339789D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.681756D-02 0.122979D-03 2 0.681756D-02 0.752421D+02 0.636615D-03 3 0.122979D-03 0.636615D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:08:42 2008, MaxMem= 1009254400 cpu: 252.9 (Enter /share/apps//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 -10.23619 -10.23609 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21577 -0.95214 -0.81304 -0.77173 -0.63801 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43802 0.45224 0.48561 0.50342 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164609 0.522829 0.522186 -0.044032 -0.033103 -0.044135 2 C 0.522829 5.408116 -0.228824 0.400135 0.335332 -0.039905 3 C 0.522186 -0.228824 5.407930 -0.040148 0.008810 0.400769 4 C -0.044032 0.400135 -0.040148 5.168531 -0.061230 -0.052684 5 H -0.033103 0.335332 0.008810 -0.061230 0.508167 -0.002111 6 C -0.044135 -0.039905 0.400769 -0.052684 -0.002111 5.167738 7 H -0.032936 0.008766 0.335336 -0.002104 0.000041 -0.061082 8 C -0.036492 -0.097995 -0.097974 0.533484 0.004772 0.533021 9 H 0.003459 -0.011749 0.001729 0.298379 0.003576 0.004887 10 H 0.003459 0.001722 -0.011755 0.004885 0.000006 0.298347 11 H -0.000297 0.003753 0.003750 -0.024953 -0.000082 -0.024962 7 8 9 10 11 1 N -0.032936 -0.036492 0.003459 0.003459 -0.000297 2 C 0.008766 -0.097995 -0.011749 0.001722 0.003753 3 C 0.335336 -0.097974 0.001729 -0.011755 0.003750 4 C -0.002104 0.533484 0.298379 0.004885 -0.024953 5 H 0.000041 0.004772 0.003576 0.000006 -0.000082 6 C -0.061082 0.533021 0.004887 0.298347 -0.024962 7 H 0.507814 0.004761 0.000006 0.003573 -0.000083 8 C 0.004761 5.029561 -0.014348 -0.014383 0.324411 9 H 0.000006 -0.014348 0.489137 -0.000076 -0.001719 10 H 0.003573 -0.014383 -0.000076 0.489219 -0.001721 11 H -0.000083 0.324411 -0.001719 -0.001721 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.302180 3 C -0.301810 4 C -0.180264 5 H 0.235821 6 C -0.179883 7 H 0.235908 8 C -0.168819 9 H 0.226719 10 H 0.226725 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066359 3 C -0.065902 4 C 0.046455 5 H 0.000000 6 C 0.046842 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0070 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0070 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0206 YYY= 19.1851 ZZZ= 0.0002 XYY= -0.0282 XXY= -1.9565 XXZ= 0.0008 XZZ= -0.0020 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4570 YYYY= -286.1909 ZZZZ= -42.0072 XXXY= 0.0293 XXXZ= -0.0002 YYYX= 0.0669 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6917 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0042 N-N= 2.038825112674D+02 E-N=-9.836340662253D+02 KE= 2.466912003374D+02 Exact polarizability: 67.197 0.001 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 0.008 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:08:54 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 Tue Jul 29 01:09:05 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 203.8825302761 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 Tue Jul 29 01:09:16 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:09:27 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:09:40 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:09:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419236906 DIIS: error= 7.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419236906 IErMin= 1 ErrMin= 7.15D-05 ErrMax= 7.15D-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=3.50D-04 OVMax= 4.08D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420008665 Delta-E= -0.000000771759 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420008665 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 8.86D-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= -248.239419991916 Delta-E= 0.000000016749 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420008665 IErMin= 2 ErrMin= 4.79D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 8.86D-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= 1.67D-08 OVMax= 1.50D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420117492 Delta-E= -0.000000125576 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420117492 IErMin= 4 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 8.86D-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= -248.239420120083 Delta-E= -0.000000002591 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420120083 IErMin= 5 ErrMin= 2.31D-06 ErrMax= 2.31D-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: -0.758D-03-0.141D-01-0.573D-02 0.216D+00 0.805D+00 Coeff: -0.758D-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= -248.239420120335 Delta-E= -0.000000000252 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420120335 IErMin= 6 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 8.76D-13 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.870D-02-0.106D-01-0.191D-01-0.274D-01 0.107D+01 Coeff: 0.563D-03-0.870D-02-0.106D-01-0.191D-01-0.274D-01 0.107D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=6.46D-07 DE=-2.52D-10 OVMax= 1.92D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420120338 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420120338 IErMin= 7 ErrMin= 3.88D-08 ErrMax= 3.88D-08 EMaxC= 1.00D-01 BMatC= 4.23D-14 BMatP= 8.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.193D-02-0.253D-02-0.805D-02-0.163D-01 0.266D+00 Coeff-Com: 0.763D+00 Coeff: 0.151D-03-0.193D-02-0.253D-02-0.805D-02-0.163D-01 0.266D+00 Coeff: 0.763D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=1.36D-07 DE=-3.13D-12 OVMax= 2.15D-07 SCF Done: E(RB+HF-LYP) = -248.239420120 A.U. after 7 cycles Convg = 0.8927D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911999580D+02 PE=-9.836341033673D+02 EE= 2.848209530128D+02 Leave Link 502 at Tue Jul 29 01:10:06 2008, MaxMem= 1009254400 cpu: 16.7 (Enter /share/apps//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 Tue Jul 29 01:10:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.64D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-03 Max=5.85D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.21D-03 Max=3.31D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.79D-04 Max=7.11D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.67D-04 Max=4.77D-03 LinEq1: Iter= 12 NonCon= 21 RMS=1.66D-04 Max=3.64D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.41D-05 Max=6.22D-04 LinEq1: Iter= 14 NonCon= 20 RMS=8.09D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.08D-06 Max=6.54D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.49D-07 Max=1.18D-05 LinEq1: Iter= 17 NonCon= 5 RMS=9.32D-08 Max=2.21D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.41D-08 Max=3.49D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.87D-09 Max=5.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.321707D-02 0.620856D+02 3 -0.170346D-04 0.106846D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.300625D-02 0.634885D+02 3 -0.136731D-04 0.122550D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.286869D-02 0.643112D+02 3 -0.113858D-04 0.132932D-03 0.234303D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.264372D-02 0.655362D+02 3 -0.744232D-05 0.150377D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.175732D-02 0.694117D+02 3 0.118471D-04 0.230239D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.924790D-03 0.722231D+02 3 0.401958D-04 0.338558D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 -0.177058D-03 0.752421D+02 3 0.123353D-03 0.633647D-03 0.279133D+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 0.671968D+02 0.321707D-02-0.170346D-04 2 0.321707D-02 0.620856D+02 0.106846D-03 3-0.170346D-04 0.106846D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.300625D-02-0.136731D-04 2 0.300625D-02 0.634885D+02 0.122550D-03 3-0.136731D-04 0.122550D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.286869D-02-0.113858D-04 2 0.286869D-02 0.643112D+02 0.132932D-03 3-0.113858D-04 0.132932D-03 0.234303D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.264372D-02-0.744232D-05 2 0.264372D-02 0.655362D+02 0.150377D-03 3-0.744232D-05 0.150377D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.175732D-02 0.118471D-04 2 0.175732D-02 0.694117D+02 0.230239D-03 3 0.118471D-04 0.230239D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.924790D-03 0.401958D-04 2 0.924790D-03 0.722231D+02 0.338558D-03 3 0.401958D-04 0.338558D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02-0.177058D-03 0.123353D-03 2-0.177058D-03 0.752421D+02 0.633647D-03 3 0.123353D-03 0.633647D-03 0.279133D+02 Leave Link 1002 at Tue Jul 29 01:11:36 2008, MaxMem= 1009254400 cpu: 258.8 (Enter /share/apps//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 -10.23620 -10.23607 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21577 -0.95214 -0.81304 -0.77173 -0.63801 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43803 0.45224 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164609 0.522190 0.522826 -0.044120 -0.032922 -0.044047 2 C 0.522190 5.407940 -0.228824 0.400689 0.335336 -0.040117 3 C 0.522826 -0.228824 5.408107 -0.039936 0.008764 0.400214 4 C -0.044120 0.400689 -0.039936 5.167904 -0.061105 -0.052684 5 H -0.032922 0.335336 0.008764 -0.061105 0.507875 -0.002104 6 C -0.044047 -0.040117 0.400214 -0.052684 -0.002104 5.168365 7 H -0.033117 0.008812 0.335332 -0.002111 0.000041 -0.061207 8 C -0.036492 -0.097979 -0.097990 0.533078 0.004763 0.533427 9 H 0.003458 -0.011761 0.001723 0.298354 0.003575 0.004885 10 H 0.003460 0.001728 -0.011743 0.004887 0.000006 0.298372 11 H -0.000297 0.003752 0.003751 -0.024965 -0.000082 -0.024949 7 8 9 10 11 1 N -0.033117 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008812 -0.097979 -0.011761 0.001728 0.003752 3 C 0.335332 -0.097990 0.001723 -0.011743 0.003751 4 C -0.002111 0.533078 0.298354 0.004887 -0.024965 5 H 0.000041 0.004763 0.003575 0.000006 -0.000082 6 C -0.061207 0.533427 0.004885 0.298372 -0.024949 7 H 0.508105 0.004770 0.000006 0.003574 -0.000082 8 C 0.004770 5.029561 -0.014373 -0.014358 0.324411 9 H 0.000006 -0.014373 0.489196 -0.000076 -0.001720 10 H 0.003574 -0.014358 -0.000076 0.489161 -0.001719 11 H -0.000082 0.324411 -0.001720 -0.001719 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301767 3 C -0.302223 4 C -0.179991 5 H 0.235853 6 C -0.180156 7 H 0.235876 8 C -0.168819 9 H 0.226734 10 H 0.226709 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.065915 3 C -0.066346 4 C 0.046743 5 H 0.000000 6 C 0.046553 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0027 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0027 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0274 YYY= 19.1852 ZZZ= 0.0002 XYY= 0.0008 XXY= -1.9565 XXZ= 0.0008 XZZ= 0.0033 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1909 ZZZZ= -42.0072 XXXY= -0.0363 XXXZ= -0.0002 YYYX= 0.0009 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0053 N-N= 2.038825302761D+02 E-N=-9.836341046063D+02 KE= 2.466911999580D+02 Exact polarizability: 67.197 0.003 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 -0.003 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:11:47 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:11:59 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//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 203.9050845000 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 Tue Jul 29 01:12:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:12:21 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:12:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:12:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419792361 DIIS: error= 4.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419792361 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= -248.239420252711 Delta-E= -0.000000460350 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420252711 IErMin= 1 ErrMin= 4.76D-05 ErrMax= 5.77D-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: 0.315D+00 0.685D+00 Coeff: 0.315D+00 0.685D+00 Gap= 0.213 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= -248.239420239332 Delta-E= 0.000000013379 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420252711 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 0.510D+00 0.502D+00 Coeff: -0.114D-01 0.510D+00 0.502D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=1.21D-04 DE= 1.34D-08 OVMax= 1.65D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420350395 Delta-E= -0.000000111063 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420350395 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= 0.213 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=1.68D-05 DE=-1.11D-07 OVMax= 2.34D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420352954 Delta-E= -0.000000002559 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420352954 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-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: -0.583D-02 0.349D-01 0.696D-01 0.230D+00 0.671D+00 Coeff: -0.583D-02 0.349D-01 0.696D-01 0.230D+00 0.671D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.58D-06 DE=-2.56D-09 OVMax= 3.95D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420353054 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420353054 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 0.373D-02 0.197D-01 0.834D-01 0.372D+00 0.523D+00 Coeff: -0.172D-02 0.373D-02 0.197D-01 0.834D-01 0.372D+00 0.523D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.95D-08 MaxDP=1.41D-06 DE=-1.00D-10 OVMax= 1.88D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420353073 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420353073 IErMin= 7 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04-0.109D-02 0.142D-03 0.728D-02 0.456D-01 0.158D+00 Coeff-Com: 0.790D+00 Coeff: -0.430D-04-0.109D-02 0.142D-03 0.728D-02 0.456D-01 0.158D+00 Coeff: 0.790D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.66D-07 DE=-1.84D-11 OVMax= 6.20D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420353074 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420353074 IErMin= 8 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 3.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-04-0.103D-02-0.102D-02 0.344D-03 0.113D-01 0.726D-01 Coeff-Com: 0.480D+00 0.438D+00 Coeff: 0.590D-04-0.103D-02-0.102D-02 0.344D-03 0.113D-01 0.726D-01 Coeff: 0.480D+00 0.438D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=6.65D-08 DE=-9.09D-13 OVMax= 1.08D-07 SCF Done: E(RB+HF-LYP) = -248.239420353 A.U. after 8 cycles Convg = 0.3775D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466934194605D+02 PE=-9.836808829517D+02 EE= 2.848429586381D+02 Leave Link 502 at Tue Jul 29 01:12:58 2008, MaxMem= 1009254400 cpu: 18.8 (Enter /share/apps//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 Tue Jul 29 01:13:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.19D-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=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D-03 Max=2.68D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.67D-03 Max=4.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.20D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.47D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.52D-05 Max=9.19D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.44D-05 Max=5.96D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.90D-06 Max=1.20D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.97D-06 Max=6.64D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.43D-07 Max=1.10D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.92D-08 Max=1.40D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.76D-08 Max=3.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.86D-09 Max=3.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671975D+02 2 0.215913D-02 0.620625D+02 3 -0.161880D-04 0.107665D-03 0.230224D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687654D+02 2 0.223290D-02 0.634647D+02 3 -0.127280D-04 0.123417D-03 0.232758D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696904D+02 2 0.227990D-02 0.642870D+02 3 -0.103810D-04 0.133833D-03 0.234280D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710764D+02 2 0.235566D-02 0.655113D+02 3 -0.634702D-05 0.151333D-03 0.236629D+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 0.265167D-02 0.693846D+02 3 0.132001D-04 0.231492D-03 0.245423D+02 Isotropic polarizability for W= 0.123144 56.49 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789174D+02 2 0.293721D-02 0.721944D+02 3 0.415667D-04 0.340413D-03 0.255221D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827068D+02 2 0.333815D-02 0.752116D+02 3 0.123885D-03 0.638846D-03 0.279332D+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 0.671975D+02 0.215913D-02-0.161880D-04 2 0.215913D-02 0.620625D+02 0.107665D-03 3-0.161880D-04 0.107665D-03 0.230224D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.223290D-02-0.127280D-04 2 0.223290D-02 0.634647D+02 0.123417D-03 3-0.127280D-04 0.123417D-03 0.232758D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696904D+02 0.227990D-02-0.103810D-04 2 0.227990D-02 0.642870D+02 0.133833D-03 3-0.103810D-04 0.133833D-03 0.234280D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710764D+02 0.235566D-02-0.634702D-05 2 0.235566D-02 0.655113D+02 0.151333D-03 3-0.634702D-05 0.151333D-03 0.236629D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755510D+02 0.265167D-02 0.132001D-04 2 0.265167D-02 0.693846D+02 0.231492D-03 3 0.132001D-04 0.231492D-03 0.245423D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789174D+02 0.293721D-02 0.415667D-04 2 0.293721D-02 0.721944D+02 0.340413D-03 3 0.415667D-04 0.340413D-03 0.255221D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827068D+02 0.333815D-02 0.123885D-03 2 0.333815D-02 0.752116D+02 0.638846D-03 3 0.123885D-03 0.638846D-03 0.279332D+02 Leave Link 1002 at Tue Jul 29 01:14:16 2008, MaxMem= 1009254400 cpu: 224.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33813 -10.23612 -10.23611 -10.22466 -10.21577 Alpha occ. eigenvalues -- -10.21575 -0.95233 -0.81302 -0.77178 -0.63808 Alpha occ. eigenvalues -- -0.63628 -0.53603 -0.48705 -0.48099 -0.44167 Alpha occ. eigenvalues -- -0.41211 -0.40114 -0.37463 -0.29403 -0.27351 Alpha occ. eigenvalues -- -0.25042 Alpha virt. eigenvalues -- -0.03695 -0.02598 0.11979 0.13664 0.14358 Alpha virt. eigenvalues -- 0.14808 0.17337 0.17596 0.21027 0.23347 Alpha virt. eigenvalues -- 0.26754 0.26811 0.28953 0.31162 0.34553 Alpha virt. eigenvalues -- 0.35210 0.36114 0.37816 0.40547 0.41504 Alpha virt. eigenvalues -- 0.43794 0.43842 0.45216 0.48588 0.50346 Alpha virt. eigenvalues -- 0.56592 0.61634 0.63990 0.66339 0.67019 Alpha virt. eigenvalues -- 0.70530 0.71352 0.90021 1.05012 1.06391 Alpha virt. eigenvalues -- 1.07302 1.09284 1.14278 1.18971 1.20943 Alpha virt. eigenvalues -- 1.36772 1.44138 1.66458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163668 0.522771 0.522767 -0.044206 -0.032935 -0.044222 2 C 0.522771 5.408326 -0.229300 0.400441 0.335263 -0.039933 3 C 0.522767 -0.229300 5.408316 -0.039965 0.008774 0.400521 4 C -0.044206 0.400441 -0.039965 5.168444 -0.061251 -0.052708 5 H -0.032935 0.335263 0.008774 -0.061251 0.508090 -0.002108 6 C -0.044222 -0.039933 0.400521 -0.052708 -0.002108 5.168277 7 H -0.032949 0.008776 0.335263 -0.002108 0.000042 -0.061228 8 C -0.036523 -0.097974 -0.097969 0.533318 0.004764 0.533261 9 H 0.003470 -0.011740 0.001727 0.298308 0.003586 0.004885 10 H 0.003472 0.001726 -0.011734 0.004885 0.000006 0.298302 11 H -0.000298 0.003757 0.003755 -0.024959 -0.000082 -0.024955 7 8 9 10 11 1 N -0.032949 -0.036523 0.003470 0.003472 -0.000298 2 C 0.008776 -0.097974 -0.011740 0.001726 0.003757 3 C 0.335263 -0.097969 0.001727 -0.011734 0.003755 4 C -0.002108 0.533318 0.298308 0.004885 -0.024959 5 H 0.000042 0.004764 0.003586 0.000006 -0.000082 6 C -0.061228 0.533261 0.004885 0.298302 -0.024955 7 H 0.508029 0.004762 0.000006 0.003584 -0.000082 8 C 0.004762 5.029611 -0.014369 -0.014380 0.324413 9 H 0.000006 -0.014369 0.489218 -0.000076 -0.001720 10 H 0.003584 -0.014380 -0.000076 0.489242 -0.001721 11 H -0.000082 0.324413 -0.001720 -0.001721 0.488558 Mulliken atomic charges: 1 1 N -0.025014 2 C -0.302114 3 C -0.302156 4 C -0.180200 5 H 0.235851 6 C -0.180091 7 H 0.235906 8 C -0.168914 9 H 0.226703 10 H 0.226693 11 H 0.233335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025014 2 C -0.066263 3 C -0.066250 4 C 0.046504 5 H 0.000000 6 C 0.046602 7 H 0.000000 8 C 0.064421 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.0981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6761 Z= 0.0001 Tot= 2.6761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4076 YY= -36.8082 ZZ= -38.1965 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0632 YY= -2.3374 ZZ= -3.7257 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1515 ZZZ= 0.0002 XYY= -0.0137 XXY= -1.9657 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3427 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4641 YYYY= -286.0615 ZZZZ= -42.0020 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0338 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6785 XXZZ= -59.4247 YYZZ= -57.7275 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.039050845000D+02 E-N=-9.836808834142D+02 KE= 2.466934194605D+02 Exact polarizability: 67.198 0.002 62.063 0.000 0.000 23.022 Approx polarizability: 110.525 0.003 106.525 0.000 0.000 29.067 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:14:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:14:39 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8599376822 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 Tue Jul 29 01:14:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:15:01 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:15:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:15:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419950064 DIIS: error= 4.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419950064 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=3.19D-05 MaxDP=4.20D-04 OVMax= 2.99D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420409710 Delta-E= -0.000000459646 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420409710 IErMin= 1 ErrMin= 4.75D-05 ErrMax= 5.79D-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= -248.239420396248 Delta-E= 0.000000013463 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420409710 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= -248.239420507615 Delta-E= -0.000000111368 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420507615 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=9.57D-07 MaxDP=1.68D-05 DE=-1.11D-07 OVMax= 2.35D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420510183 Delta-E= -0.000000002568 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420510183 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: -0.584D-02 0.349D-01 0.695D-01 0.229D+00 0.672D+00 Coeff: -0.584D-02 0.349D-01 0.695D-01 0.229D+00 0.672D+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= -248.239420510282 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420510282 IErMin= 6 ErrMin= 4.49D-07 ErrMax= 4.49D-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 0.372D+00 0.523D+00 Coeff: -0.172D-02 0.375D-02 0.197D-01 0.831D-01 0.372D+00 0.523D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.42D-06 DE=-9.92D-11 OVMax= 1.89D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420510300 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420510300 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: -0.427D-04-0.109D-02 0.133D-03 0.724D-02 0.456D-01 0.159D+00 Coeff-Com: 0.789D+00 Coeff: -0.427D-04-0.109D-02 0.133D-03 0.724D-02 0.456D-01 0.159D+00 Coeff: 0.789D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.66D-07 DE=-1.73D-11 OVMax= 6.22D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420510300 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420510300 IErMin= 8 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 6.18D-14 BMatP= 3.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-04-0.104D-02-0.104D-02 0.322D-03 0.113D-01 0.732D-01 Coeff-Com: 0.480D+00 0.437D+00 Coeff: 0.598D-04-0.104D-02-0.104D-02 0.322D-03 0.113D-01 0.732D-01 Coeff: 0.480D+00 0.437D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.80D-09 MaxDP=6.64D-08 DE=-3.98D-13 OVMax= 1.09D-07 SCF Done: E(RB+HF-LYP) = -248.239420510 A.U. after 8 cycles Convg = 0.3795D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466889706748D+02 PE=-9.835872427199D+02 EE= 2.847989138526D+02 Leave Link 502 at Tue Jul 29 01:15:39 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//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 Tue Jul 29 01:15:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.20D-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=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.32D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.32D-03 Max=2.76D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.70D-03 Max=4.02D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.72D-04 Max=7.05D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.28D-04 Max=4.40D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.51D-05 Max=9.06D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.44D-05 Max=5.97D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.90D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.91D-06 Max=6.33D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.35D-07 Max=1.14D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.88D-08 Max=1.39D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.75D-08 Max=3.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.85D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671960D+02 2 0.212987D-02 0.621087D+02 3 -0.161886D-04 0.106448D-03 0.230269D+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 0.220284D-02 0.635124D+02 3 -0.127229D-04 0.122147D-03 0.232803D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696911D+02 2 0.224937D-02 0.643356D+02 3 -0.103729D-04 0.132526D-03 0.234327D+02 Isotropic polarizability for W= 0.072323 52.49 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710787D+02 2 0.232445D-02 0.655612D+02 3 -0.633558D-05 0.149964D-03 0.236676D+02 Isotropic polarizability for W= 0.088645 53.44 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755600D+02 2 0.261836D-02 0.694390D+02 3 0.131922D-04 0.229782D-03 0.245460D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789336D+02 2 0.290255D-02 0.722520D+02 3 0.414146D-04 0.337936D-03 0.255208D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827343D+02 2 0.330250D-02 0.752727D+02 3 0.122459D-03 0.631436D-03 0.278935D+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 0.671960D+02 0.212987D-02-0.161886D-04 2 0.212987D-02 0.621087D+02 0.106448D-03 3-0.161886D-04 0.106448D-03 0.230269D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.220284D-02-0.127229D-04 2 0.220284D-02 0.635124D+02 0.122147D-03 3-0.127229D-04 0.122147D-03 0.232803D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696911D+02 0.224937D-02-0.103729D-04 2 0.224937D-02 0.643356D+02 0.132526D-03 3-0.103729D-04 0.132526D-03 0.234327D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710787D+02 0.232445D-02-0.633558D-05 2 0.232445D-02 0.655612D+02 0.149964D-03 3-0.633558D-05 0.149964D-03 0.236676D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755600D+02 0.261836D-02 0.131922D-04 2 0.261836D-02 0.694390D+02 0.229782D-03 3 0.131922D-04 0.229782D-03 0.245460D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789336D+02 0.290255D-02 0.414146D-04 2 0.290255D-02 0.722520D+02 0.337936D-03 3 0.414146D-04 0.337936D-03 0.255208D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827343D+02 0.330250D-02 0.122459D-03 2 0.330250D-02 0.752727D+02 0.631436D-03 3 0.122459D-03 0.631436D-03 0.278935D+02 Leave Link 1002 at Tue Jul 29 01:16:58 2008, MaxMem= 1009254400 cpu: 227.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33840 -10.23616 -10.23615 -10.22471 -10.21583 Alpha occ. eigenvalues -- -10.21581 -0.95195 -0.81306 -0.77168 -0.63792 Alpha occ. eigenvalues -- -0.63635 -0.53600 -0.48691 -0.48102 -0.44161 Alpha occ. eigenvalues -- -0.41210 -0.40098 -0.37447 -0.29398 -0.27351 Alpha occ. eigenvalues -- -0.25079 Alpha virt. eigenvalues -- -0.03714 -0.02598 0.11961 0.13652 0.14356 Alpha virt. eigenvalues -- 0.14801 0.17346 0.17598 0.21010 0.23341 Alpha virt. eigenvalues -- 0.26753 0.26800 0.28956 0.31175 0.34553 Alpha virt. eigenvalues -- 0.35216 0.36082 0.37811 0.40555 0.41503 Alpha virt. eigenvalues -- 0.43766 0.43795 0.45229 0.48534 0.50337 Alpha virt. eigenvalues -- 0.56582 0.61632 0.63994 0.66323 0.66981 Alpha virt. eigenvalues -- 0.70471 0.71320 0.90005 1.05008 1.06400 Alpha virt. eigenvalues -- 1.07312 1.09282 1.14276 1.18967 1.20949 Alpha virt. eigenvalues -- 1.36754 1.44151 1.66479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165555 0.522246 0.522243 -0.043947 -0.033089 -0.043962 2 C 0.522246 5.407732 -0.228350 0.400385 0.335404 -0.040088 3 C 0.522243 -0.228350 5.407723 -0.040119 0.008800 0.400463 4 C -0.043947 0.400385 -0.040119 5.167991 -0.061083 -0.052659 5 H -0.033089 0.335404 0.008800 -0.061083 0.507951 -0.002107 6 C -0.043962 -0.040088 0.400463 -0.052659 -0.002107 5.167825 7 H -0.033103 0.008802 0.335404 -0.002107 0.000041 -0.061061 8 C -0.036461 -0.097999 -0.097994 0.533244 0.004771 0.533187 9 H 0.003446 -0.011771 0.001724 0.298425 0.003565 0.004887 10 H 0.003448 0.001723 -0.011765 0.004886 0.000006 0.298418 11 H -0.000296 0.003748 0.003746 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033103 -0.036461 0.003446 0.003448 -0.000296 2 C 0.008802 -0.097999 -0.011771 0.001723 0.003748 3 C 0.335404 -0.097994 0.001724 -0.011765 0.003746 4 C -0.002107 0.533244 0.298425 0.004886 -0.024959 5 H 0.000041 0.004771 0.003565 0.000006 -0.000082 6 C -0.061061 0.533187 0.004887 0.298418 -0.024956 7 H 0.507890 0.004769 0.000006 0.003563 -0.000082 8 C 0.004769 5.029512 -0.014352 -0.014362 0.324409 9 H 0.000006 -0.014352 0.489115 -0.000077 -0.001719 10 H 0.003563 -0.014362 -0.000077 0.489138 -0.001720 11 H -0.000082 0.324409 -0.001719 -0.001720 0.488585 Mulliken atomic charges: 1 1 N -0.026081 2 C -0.301833 3 C -0.301876 4 C -0.180055 5 H 0.235823 6 C -0.179947 7 H 0.235878 8 C -0.168724 9 H 0.226750 10 H 0.226740 11 H 0.233325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.026081 2 C -0.066010 3 C -0.065997 4 C 0.046694 5 H 0.000000 6 C 0.046792 7 H 0.000000 8 C 0.064601 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6796 Z= 0.0001 Tot= 2.6796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4072 YY= -36.8141 ZZ= -38.2014 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0671 YY= -2.3399 ZZ= -3.7272 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.2188 ZZZ= 0.0002 XYY= -0.0137 XXY= -1.9472 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3257 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4497 YYYY= -286.3204 ZZZZ= -42.0124 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.7048 XXZZ= -59.4296 YYZZ= -57.7647 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038599376822D+02 E-N=-9.835872422559D+02 KE= 2.466889706748D+02 Exact polarizability: 67.196 0.002 62.109 0.000 0.000 23.027 Approx polarizability: 110.530 0.003 106.675 0.000 0.000 29.073 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:17:09 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:17:20 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 203.8824982250 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 Tue Jul 29 01:17:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:17:42 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:17:53 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:18:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420396918 DIIS: error= 6.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420396918 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= -248.239420892266 Delta-E= -0.000000495347 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420892266 IErMin= 2 ErrMin= 9.86D-06 ErrMax= 9.86D-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: -0.890D-01 0.109D+01 Coeff: -0.890D-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= -248.239420899380 Delta-E= -0.000000007115 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420899380 IErMin= 3 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 6.53D-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=4.64D-06 DE=-7.11D-09 OVMax= 1.31D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420899547 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420899547 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-03-0.132D-01 0.869D-01 0.926D+00 Coeff: 0.836D-03-0.132D-01 0.869D-01 0.926D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=8.18D-07 DE=-1.67D-10 OVMax= 1.64D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420899553 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420899553 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.149D-01 0.129D-01 0.540D+00 0.460D+00 Coeff: 0.122D-02-0.149D-01 0.129D-01 0.540D+00 0.460D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=6.46D-07 DE=-5.46D-12 OVMax= 9.34D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420899556 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420899556 IErMin= 6 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03-0.597D-02-0.154D-01 0.596D-01 0.289D+00 0.672D+00 Coeff: 0.538D-03-0.597D-02-0.154D-01 0.596D-01 0.289D+00 0.672D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.87D-07 DE=-3.47D-12 OVMax= 2.71D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420899556 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.11D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -248.239420899556 IErMin= 7 ErrMin= 6.11D-09 ErrMax= 6.11D-09 EMaxC= 1.00D-01 BMatC= 2.69D-15 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.155D-02-0.427D-02 0.700D-02 0.758D-01 0.197D+00 Coeff-Com: 0.726D+00 Coeff: 0.143D-03-0.155D-02-0.427D-02 0.700D-02 0.758D-01 0.197D+00 Coeff: 0.726D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.62D-09 MaxDP=3.17D-08 DE= 1.71D-13 OVMax= 3.80D-08 SCF Done: E(RB+HF-LYP) = -248.239420900 A.U. after 7 cycles Convg = 0.1618D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911922422D+02 PE=-9.836340354238D+02 EE= 2.848209240570D+02 Leave Link 502 at Tue Jul 29 01:18:20 2008, MaxMem= 1009254400 cpu: 17.6 (Enter /share/apps//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 Tue Jul 29 01:18:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.06D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.39D-03 Max=1.27D-01 LinEq1: Iter= 8 NonCon= 21 RMS=2.40D-03 Max=7.29D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.53D-03 Max=7.18D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.48D-03 Max=1.91D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.59D-04 Max=2.38D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.75D-05 Max=7.29D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.48D-05 Max=6.08D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.86D-06 Max=1.36D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.22D-06 Max=6.82D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.28D-07 Max=1.17D-05 LinEq1: Iter= 17 NonCon= 6 RMS=7.07D-08 Max=1.39D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.99D-08 Max=4.08D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.95D-09 Max=5.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214446D-02 0.620856D+02 3 -0.151746D-04 -0.431299D-02 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221782D-02 0.634886D+02 3 -0.117185D-04 -0.421289D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 0.226458D-02 0.643113D+02 3 -0.938554D-05 -0.412746D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233998D-02 0.655362D+02 3 -0.539663D-05 -0.395377D-02 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263488D-02 0.694118D+02 3 0.136213D-04 -0.279950D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.291970D-02 0.722232D+02 3 0.405544D-04 -0.671443D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332015D-02 0.752422D+02 3 0.116319D-03 0.633855D-02 0.279132D+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 0.671967D+02 0.214446D-02-0.151746D-04 2 0.214446D-02 0.620856D+02-0.431299D-02 3-0.151746D-04-0.431299D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221782D-02-0.117185D-04 2 0.221782D-02 0.634886D+02-0.421289D-02 3-0.117185D-04-0.421289D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.226458D-02-0.938554D-05 2 0.226458D-02 0.643113D+02-0.412746D-02 3-0.938554D-05-0.412746D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233998D-02-0.539663D-05 2 0.233998D-02 0.655362D+02-0.395377D-02 3-0.539663D-05-0.395377D-02 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263488D-02 0.136213D-04 2 0.263488D-02 0.694118D+02-0.279950D-02 3 0.136213D-04-0.279950D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.291970D-02 0.405544D-04 2 0.291970D-02 0.722232D+02-0.671443D-03 3 0.405544D-04-0.671443D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332015D-02 0.116319D-03 2 0.332015D-02 0.752422D+02 0.633855D-02 3 0.116319D-03 0.633855D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:19:40 2008, MaxMem= 1009254400 cpu: 231.1 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164611 0.522509 0.522505 -0.044076 -0.033012 -0.044091 2 C 0.522509 5.408026 -0.228823 0.400413 0.335334 -0.040011 3 C 0.522505 -0.228823 5.408017 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301973 3 C -0.302015 4 C -0.180127 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226727 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0011 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1990 XY= 0.0048 XZ= 0.0000 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7265 XY= 0.0048 XZ= 0.0000 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0163 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0042 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0129 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1909 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0416 ZZZX= -0.0001 ZZZY= 0.0258 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0087 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038824982250D+02 E-N=-9.836340356043D+02 KE= 2.466911922422D+02 Exact polarizability: 67.197 0.002 62.086 0.000 -0.004 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 -0.013 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:19:51 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:20:02 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8824992993 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 Tue Jul 29 01:20:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:20:30 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:20:40 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:20:51 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420431069 DIIS: error= 6.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420431069 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= -248.239420926417 Delta-E= -0.000000495349 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420926417 IErMin= 2 ErrMin= 9.86D-06 ErrMax= 9.86D-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: -0.890D-01 0.109D+01 Coeff: -0.890D-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= -248.239420933530 Delta-E= -0.000000007113 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420933530 IErMin= 3 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 6.53D-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=4.64D-06 DE=-7.11D-09 OVMax= 1.31D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420933699 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420933699 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-03-0.134D-01 0.858D-01 0.927D+00 Coeff: 0.856D-03-0.134D-01 0.858D-01 0.927D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.68D-08 MaxDP=8.19D-07 DE=-1.68D-10 OVMax= 1.65D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420933703 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420933703 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 3.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.149D-01 0.126D-01 0.536D+00 0.465D+00 Coeff: 0.121D-02-0.149D-01 0.126D-01 0.536D+00 0.465D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=6.34D-07 DE=-4.04D-12 OVMax= 9.19D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420933707 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420933707 IErMin= 6 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03-0.597D-02-0.154D-01 0.597D-01 0.296D+00 0.665D+00 Coeff: 0.538D-03-0.597D-02-0.154D-01 0.597D-01 0.296D+00 0.665D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.90D-07 DE=-4.09D-12 OVMax= 2.76D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420933707 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.02D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420933707 IErMin= 7 ErrMin= 6.02D-09 ErrMax= 6.02D-09 EMaxC= 1.00D-01 BMatC= 2.88D-15 BMatP= 3.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.161D-02-0.444D-02 0.768D-02 0.810D-01 0.203D+00 Coeff-Com: 0.715D+00 Coeff: 0.149D-03-0.161D-02-0.444D-02 0.768D-02 0.810D-01 0.203D+00 Coeff: 0.715D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.63D-09 MaxDP=3.36D-08 DE=-3.98D-13 OVMax= 3.95D-08 SCF Done: E(RB+HF-LYP) = -248.239420934 A.U. after 7 cycles Convg = 0.1629D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911923458D+02 PE=-9.836340376909D+02 EE= 2.848209251121D+02 Leave Link 502 at Tue Jul 29 01:21:09 2008, MaxMem= 1009254400 cpu: 23.9 (Enter /share/apps//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 Tue Jul 29 01:21:20 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.28D-03 Max=1.18D-01 LinEq1: Iter= 8 NonCon= 21 RMS=2.30D-03 Max=7.01D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.50D-03 Max=7.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.47D-03 Max=2.03D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.59D-04 Max=2.37D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.73D-05 Max=7.23D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.48D-05 Max=6.09D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.98D-06 Max=1.64D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.47D-06 Max=6.99D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.51D-07 Max=1.08D-05 LinEq1: Iter= 17 NonCon= 7 RMS=7.18D-08 Max=1.41D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.06D-08 Max=4.24D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.33D-09 Max=6.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214438D-02 0.620856D+02 3 -0.172019D-04 0.452710D-02 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221773D-02 0.634886D+02 3 -0.137323D-04 0.445845D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 0.226449D-02 0.643113D+02 3 -0.113680D-04 0.439382D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233989D-02 0.655362D+02 3 -0.728573D-05 0.425507D-02 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263477D-02 0.694118D+02 3 0.127716D-04 0.326077D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.291951D-02 0.722232D+02 3 0.424266D-04 0.134979D-02 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.331964D-02 0.752422D+02 3 0.130014D-03 -0.506829D-02 0.279132D+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 0.671967D+02 0.214438D-02-0.172019D-04 2 0.214438D-02 0.620856D+02 0.452710D-02 3-0.172019D-04 0.452710D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221773D-02-0.137323D-04 2 0.221773D-02 0.634886D+02 0.445845D-02 3-0.137323D-04 0.445845D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.226449D-02-0.113680D-04 2 0.226449D-02 0.643113D+02 0.439382D-02 3-0.113680D-04 0.439382D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233989D-02-0.728573D-05 2 0.233989D-02 0.655362D+02 0.425507D-02 3-0.728573D-05 0.425507D-02 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263477D-02 0.127716D-04 2 0.263477D-02 0.694118D+02 0.326077D-02 3 0.127716D-04 0.326077D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.291951D-02 0.424266D-04 2 0.291951D-02 0.722232D+02 0.134979D-02 3 0.424266D-04 0.134979D-02 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331964D-02 0.130014D-03 2 0.331964D-02 0.752422D+02-0.506829D-02 3 0.130014D-03-0.506829D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:22:31 2008, MaxMem= 1009254400 cpu: 235.3 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164611 0.522509 0.522505 -0.044076 -0.033012 -0.044091 2 C 0.522509 5.408026 -0.228823 0.400413 0.335334 -0.040011 3 C 0.522505 -0.228823 5.408017 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301973 3 C -0.302015 4 C -0.180127 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226727 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0014 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1990 XY= 0.0048 XZ= 0.0000 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7265 XY= 0.0048 XZ= 0.0000 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0167 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0058 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0134 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1909 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= -0.0410 ZZZX= 0.0000 ZZZY= -0.0258 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0087 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038824992993D+02 E-N=-9.836340378242D+02 KE= 2.466911923458D+02 Exact polarizability: 67.197 0.002 62.086 0.000 0.005 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 0.013 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:22:42 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:22:54 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8672972886 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 Tue Jul 29 01:23:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:23:16 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:23:27 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:23:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419077610 DIIS: error= 4.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419077610 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.00D-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=2.25D-04 OVMax= 2.61D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419606084 Delta-E= -0.000000528474 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419606084 IErMin= 1 ErrMin= 4.00D-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: 0.281D+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=-5.28D-07 OVMax= 2.77D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419569565 Delta-E= 0.000000036519 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419606084 IErMin= 1 ErrMin= 4.00D-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= 0.213 Goal= None Shift= 0.000 RMSDP=6.82D-06 MaxDP=1.43D-04 DE= 3.65D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419704447 Delta-E= -0.000000134882 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419704447 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= 0.213 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=1.21D-05 DE=-1.35D-07 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419706408 Delta-E= -0.000000001961 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419706408 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-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-02-0.586D-03 0.236D-01 0.245D+00 0.734D+00 Coeff: -0.204D-02-0.586D-03 0.236D-01 0.245D+00 0.734D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.62D-06 DE=-1.96D-09 OVMax= 6.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419706597 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419706597 IErMin= 6 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.743D-02-0.669D-02 0.539D-02 0.201D-01 0.988D+00 Coeff: 0.370D-03-0.743D-02-0.669D-02 0.539D-02 0.201D-01 0.988D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.48D-07 DE=-1.89D-10 OVMax= 1.30D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419706599 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419706599 IErMin= 7 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 5.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.290D-02-0.340D-02-0.730D-02-0.169D-01 0.398D+00 Coeff-Com: 0.633D+00 Coeff: 0.207D-03-0.290D-02-0.340D-02-0.730D-02-0.169D-01 0.398D+00 Coeff: 0.633D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.03D-07 DE=-2.10D-12 OVMax= 3.75D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419706600 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419706600 IErMin= 8 ErrMin= 3.92D-08 ErrMax= 3.92D-08 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.433D-03-0.826D-03-0.574D-02-0.132D-01 0.443D-01 Coeff-Com: 0.385D+00 0.591D+00 Coeff: 0.523D-04-0.433D-03-0.826D-03-0.574D-02-0.132D-01 0.443D-01 Coeff: 0.385D+00 0.591D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=8.52D-08 DE=-2.27D-13 OVMax= 1.74D-07 SCF Done: E(RB+HF-LYP) = -248.239419707 A.U. after 8 cycles Convg = 0.5089D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900292352D+02 PE=-9.836033115607D+02 EE= 2.848065653303D+02 Leave Link 502 at Tue Jul 29 01:23:54 2008, MaxMem= 1009254400 cpu: 19.0 (Enter /share/apps//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 Tue Jul 29 01:24:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.20D-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=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.62D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.66D-03 Max=6.22D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.63D-03 Max=7.68D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.34D-03 Max=2.72D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.76D-04 Max=7.25D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.38D-04 Max=4.53D-03 LinEq1: Iter= 12 NonCon= 21 RMS=9.31D-05 Max=1.80D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.12D-05 Max=1.03D-03 LinEq1: Iter= 14 NonCon= 20 RMS=8.38D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.23D-06 Max=6.27D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.63D-07 Max=1.30D-05 LinEq1: Iter= 17 NonCon= 6 RMS=1.25D-07 Max=2.46D-06 LinEq1: Iter= 18 NonCon= 3 RMS=3.74D-08 Max=5.76D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.23D-09 Max=8.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671978D+02 2 0.115693D-02 0.620865D+02 3 -0.170055D-04 0.107015D-03 0.230262D+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 0.107275D-02 0.634899D+02 3 -0.136120D-04 0.122742D-03 0.232798D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696926D+02 2 0.101345D-02 0.643129D+02 3 -0.113062D-04 0.133143D-03 0.234322D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710798D+02 2 0.910063D-03 0.655383D+02 3 -0.733677D-05 0.150624D-03 0.236673D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755594D+02 2 0.437685D-03 0.694153D+02 3 0.119961D-04 0.230765D-03 0.245481D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789309D+02 2 -0.886111D-04 0.722279D+02 3 0.402615D-04 0.339786D-03 0.255299D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827280D+02 2 -0.904119D-03 0.752482D+02 3 0.123023D-03 0.638824D-03 0.279479D+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 0.671978D+02 0.115693D-02-0.170055D-04 2 0.115693D-02 0.620865D+02 0.107015D-03 3-0.170055D-04 0.107015D-03 0.230262D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687669D+02 0.107275D-02-0.136120D-04 2 0.107275D-02 0.634899D+02 0.122742D-03 3-0.136120D-04 0.122742D-03 0.232798D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696926D+02 0.101345D-02-0.113062D-04 2 0.101345D-02 0.643129D+02 0.133143D-03 3-0.113062D-04 0.133143D-03 0.234322D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710798D+02 0.910063D-03-0.733677D-05 2 0.910063D-03 0.655383D+02 0.150624D-03 3-0.733677D-05 0.150624D-03 0.236673D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755594D+02 0.437685D-03 0.119961D-04 2 0.437685D-03 0.694153D+02 0.230765D-03 3 0.119961D-04 0.230765D-03 0.245481D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789309D+02-0.886111D-04 0.402615D-04 2-0.886111D-04 0.722279D+02 0.339786D-03 3 0.402615D-04 0.339786D-03 0.255299D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827280D+02-0.904119D-03 0.123023D-03 2-0.904119D-03 0.752482D+02 0.638824D-03 3 0.123023D-03 0.638824D-03 0.279479D+02 Leave Link 1002 at Tue Jul 29 01:25:32 2008, MaxMem= 1009254400 cpu: 284.7 (Enter /share/apps//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 -10.23614 -10.23612 -10.22469 -10.21581 Alpha occ. eigenvalues -- -10.21578 -0.95191 -0.81298 -0.77174 -0.63796 Alpha occ. eigenvalues -- -0.63634 -0.53603 -0.48692 -0.48105 -0.44170 Alpha occ. eigenvalues -- -0.41211 -0.40096 -0.37460 -0.29393 -0.27352 Alpha occ. eigenvalues -- -0.25056 Alpha virt. eigenvalues -- -0.03709 -0.02598 0.11964 0.13656 0.14360 Alpha virt. eigenvalues -- 0.14805 0.17344 0.17601 0.21012 0.23342 Alpha virt. eigenvalues -- 0.26749 0.26813 0.28954 0.31174 0.34554 Alpha virt. eigenvalues -- 0.35215 0.36094 0.37812 0.40548 0.41504 Alpha virt. eigenvalues -- 0.43780 0.43796 0.45218 0.48542 0.50337 Alpha virt. eigenvalues -- 0.56591 0.61636 0.63985 0.66326 0.66980 Alpha virt. eigenvalues -- 0.70480 0.71344 0.90013 1.05011 1.06408 Alpha virt. eigenvalues -- 1.07328 1.09294 1.14285 1.18985 1.20961 Alpha virt. eigenvalues -- 1.36760 1.44146 1.66450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165529 0.522349 0.522507 -0.044223 -0.032955 -0.044077 2 C 0.522349 5.407446 -0.228332 0.400681 0.335301 -0.039978 3 C 0.522507 -0.228332 5.407317 -0.039839 0.008761 0.400402 4 C -0.044223 0.400681 -0.039839 5.167680 -0.060998 -0.052752 5 H -0.032955 0.335301 0.008761 -0.060998 0.507366 -0.002101 6 C -0.044077 -0.039978 0.400402 -0.052752 -0.002101 5.168043 7 H -0.033051 0.008778 0.335361 -0.002106 0.000041 -0.061127 8 C -0.036532 -0.097865 -0.098047 0.533258 0.004744 0.533341 9 H 0.003471 -0.011756 0.001726 0.298227 0.003586 0.004890 10 H 0.003460 0.001726 -0.011760 0.004891 0.000006 0.298356 11 H -0.000297 0.003748 0.003756 -0.024950 -0.000082 -0.024960 7 8 9 10 11 1 N -0.033051 -0.036532 0.003471 0.003460 -0.000297 2 C 0.008778 -0.097865 -0.011756 0.001726 0.003748 3 C 0.335361 -0.098047 0.001726 -0.011760 0.003756 4 C -0.002106 0.533258 0.298227 0.004891 -0.024950 5 H 0.000041 0.004744 0.003586 0.000006 -0.000082 6 C -0.061127 0.533341 0.004890 0.298356 -0.024960 7 H 0.507956 0.004767 0.000006 0.003573 -0.000082 8 C 0.004767 5.029516 -0.014385 -0.014375 0.324404 9 H 0.000006 -0.014385 0.489415 -0.000076 -0.001720 10 H 0.003573 -0.014375 -0.000076 0.489211 -0.001718 11 H -0.000082 0.324404 -0.001720 -0.001718 0.488576 Mulliken atomic charges: 1 1 N -0.026180 2 C -0.302098 3 C -0.301851 4 C -0.179868 5 H 0.236330 6 C -0.180038 7 H 0.235884 8 C -0.168825 9 H 0.226615 10 H 0.226706 11 H 0.233326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.026180 2 C -0.065768 3 C -0.065967 4 C 0.046746 5 H 0.000000 6 C 0.046668 7 H 0.000000 8 C 0.064500 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 2.6776 Z= 0.0001 Tot= 2.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4015 YY= -36.8116 ZZ= -38.2001 XY= 0.0005 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0695 YY= -2.3405 ZZ= -3.7290 XY= 0.0005 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 19.1877 ZZZ= 0.0002 XYY= -0.0132 XXY= -1.9688 XXZ= 0.0008 XZZ= -0.0046 YZZ= -1.3329 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4858 YYYY= -286.1955 ZZZZ= -42.0104 XXXY= -0.0218 XXXZ= -0.0002 YYYX= 0.0278 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6926 XXZZ= -59.4362 YYZZ= -57.7481 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0019 N-N= 2.038672972886D+02 E-N=-9.836033114929D+02 KE= 2.466900292352D+02 Exact polarizability: 67.198 0.001 62.087 0.000 0.000 23.026 Approx polarizability: 110.553 -0.018 106.617 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:25:43 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:25:55 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//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 203.8977335198 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 Tue Jul 29 01:26:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:26:18 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:26:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:26:40 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419243940 DIIS: error= 4.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419243940 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.00D-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=2.25D-04 OVMax= 2.62D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419773040 Delta-E= -0.000000529100 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419773040 IErMin= 1 ErrMin= 4.00D-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= -248.239419736818 Delta-E= 0.000000036222 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419773040 IErMin= 1 ErrMin= 4.00D-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 0.484D+00 Coeff: -0.221D-01 0.539D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.42D-04 DE= 3.62D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419871433 Delta-E= -0.000000134615 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419871433 IErMin= 4 ErrMin= 8.33D-06 ErrMax= 8.33D-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 0.265D+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=9.20D-07 MaxDP=1.22D-05 DE=-1.35D-07 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419873398 Delta-E= -0.000000001964 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419873398 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-02-0.586D-03 0.236D-01 0.246D+00 0.733D+00 Coeff: -0.204D-02-0.586D-03 0.236D-01 0.246D+00 0.733D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.65D-06 DE=-1.96D-09 OVMax= 6.35D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419873586 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419873586 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 5.11D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-03-0.744D-02-0.668D-02 0.559D-02 0.209D-01 0.987D+00 Coeff: 0.366D-03-0.744D-02-0.668D-02 0.559D-02 0.209D-01 0.987D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.50D-07 DE=-1.88D-10 OVMax= 1.33D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419873589 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419873589 IErMin= 7 ErrMin= 6.00D-08 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 5.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.302D-02-0.351D-02-0.711D-02-0.163D-01 0.417D+00 Coeff-Com: 0.613D+00 Coeff: 0.214D-03-0.302D-02-0.351D-02-0.711D-02-0.163D-01 0.417D+00 Coeff: 0.613D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.08D-07 DE=-2.84D-12 OVMax= 4.00D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419873589 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419873589 IErMin= 8 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 5.13D-14 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-04-0.455D-03-0.856D-03-0.585D-02-0.134D-01 0.474D-01 Coeff-Com: 0.378D+00 0.596D+00 Coeff: 0.538D-04-0.455D-03-0.856D-03-0.585D-02-0.134D-01 0.474D-01 Coeff: 0.378D+00 0.596D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=8.60D-08 DE=-6.82D-13 OVMax= 1.82D-07 SCF Done: E(RB+HF-LYP) = -248.239419874 A.U. after 8 cycles Convg = 0.5329D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923655019D+02 PE=-9.836648283234D+02 EE= 2.848353094281D+02 Leave Link 502 at Tue Jul 29 01:26:56 2008, MaxMem= 1009254400 cpu: 19.8 (Enter /share/apps//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 Tue Jul 29 01:27:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.36D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.35D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.62D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.98D-03 Max=4.32D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.56D-03 Max=3.69D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.76D-04 Max=7.03D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.48D-04 Max=4.52D-03 LinEq1: Iter= 12 NonCon= 21 RMS=1.31D-04 Max=2.47D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.34D-05 Max=1.03D-03 LinEq1: Iter= 14 NonCon= 20 RMS=9.09D-06 Max=1.40D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.54D-06 Max=5.22D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.50D-07 Max=1.43D-05 LinEq1: Iter= 17 NonCon= 6 RMS=1.50D-07 Max=3.44D-06 LinEq1: Iter= 18 NonCon= 3 RMS=3.77D-08 Max=3.94D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.06D-09 Max=8.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671957D+02 2 0.312263D-02 0.620847D+02 3 -0.153708D-04 0.107099D-03 0.230231D+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 0.335395D-02 0.634872D+02 3 -0.118385D-04 0.122824D-03 0.232763D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696890D+02 2 0.350712D-02 0.643097D+02 3 -0.944714D-05 0.133217D-03 0.234285D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710753D+02 2 0.376204D-02 0.655342D+02 3 -0.534551D-05 0.150675D-03 0.236631D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755516D+02 2 0.482809D-02 0.694082D+02 3 0.143968D-04 0.230513D-03 0.245402D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789201D+02 2 0.592854D-02 0.722185D+02 3 0.427222D-04 0.338570D-03 0.255131D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827132D+02 2 0.755141D-02 0.752361D+02 3 0.123344D-03 0.631507D-03 0.278791D+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 0.671957D+02 0.312263D-02-0.153708D-04 2 0.312263D-02 0.620847D+02 0.107099D-03 3-0.153708D-04 0.107099D-03 0.230231D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687639D+02 0.335395D-02-0.118385D-04 2 0.335395D-02 0.634872D+02 0.122824D-03 3-0.118385D-04 0.122824D-03 0.232763D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696890D+02 0.350712D-02-0.944714D-05 2 0.350712D-02 0.643097D+02 0.133217D-03 3-0.944714D-05 0.133217D-03 0.234285D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710753D+02 0.376204D-02-0.534551D-05 2 0.376204D-02 0.655342D+02 0.150675D-03 3-0.534551D-05 0.150675D-03 0.236631D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755516D+02 0.482809D-02 0.143968D-04 2 0.482809D-02 0.694082D+02 0.230513D-03 3 0.143968D-04 0.230513D-03 0.245402D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789201D+02 0.592854D-02 0.427222D-04 2 0.592854D-02 0.722185D+02 0.338570D-03 3 0.427222D-04 0.338570D-03 0.255131D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827132D+02 0.755141D-02 0.123344D-03 2 0.755141D-02 0.752361D+02 0.631507D-03 3 0.123344D-03 0.631507D-03 0.278791D+02 Leave Link 1002 at Tue Jul 29 01:28:23 2008, MaxMem= 1009254400 cpu: 250.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23615 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21577 -0.95238 -0.81310 -0.77172 -0.63805 Alpha occ. eigenvalues -- -0.63629 -0.53600 -0.48705 -0.48096 -0.44158 Alpha occ. eigenvalues -- -0.41209 -0.40116 -0.37450 -0.29407 -0.27350 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03700 -0.02598 0.11976 0.13660 0.14354 Alpha virt. eigenvalues -- 0.14803 0.17339 0.17593 0.21025 0.23346 Alpha virt. eigenvalues -- 0.26759 0.26798 0.28954 0.31164 0.34552 Alpha virt. eigenvalues -- 0.35210 0.36103 0.37815 0.40554 0.41502 Alpha virt. eigenvalues -- 0.43793 0.43826 0.45229 0.48580 0.50346 Alpha virt. eigenvalues -- 0.56584 0.61631 0.63999 0.66336 0.67021 Alpha virt. eigenvalues -- 0.70522 0.71328 0.90013 1.05009 1.06383 Alpha virt. eigenvalues -- 1.07287 1.09272 1.14268 1.18954 1.20932 Alpha virt. eigenvalues -- 1.36766 1.44143 1.66487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163691 0.522669 0.522505 -0.043929 -0.033070 -0.044106 2 C 0.522669 5.408613 -0.229317 0.400144 0.335366 -0.040044 3 C 0.522505 -0.229317 5.408721 -0.040246 0.008813 0.400582 4 C -0.043929 0.400144 -0.040246 5.168755 -0.061336 -0.052615 5 H -0.033070 0.335366 0.008813 -0.061336 0.508675 -0.002114 6 C -0.044106 -0.040044 0.400582 -0.052615 -0.002114 5.168060 7 H -0.033002 0.008800 0.335306 -0.002109 0.000041 -0.061162 8 C -0.036452 -0.098108 -0.097916 0.533304 0.004791 0.533107 9 H 0.003445 -0.011755 0.001726 0.298506 0.003565 0.004882 10 H 0.003459 0.001724 -0.011739 0.004881 0.000006 0.298363 11 H -0.000298 0.003757 0.003745 -0.024968 -0.000082 -0.024951 7 8 9 10 11 1 N -0.033002 -0.036452 0.003445 0.003459 -0.000298 2 C 0.008800 -0.098108 -0.011755 0.001724 0.003757 3 C 0.335306 -0.097916 0.001726 -0.011739 0.003745 4 C -0.002109 0.533304 0.298506 0.004881 -0.024968 5 H 0.000041 0.004791 0.003565 0.000006 -0.000082 6 C -0.061162 0.533107 0.004882 0.298363 -0.024951 7 H 0.507962 0.004764 0.000006 0.003574 -0.000083 8 C 0.004764 5.029608 -0.014337 -0.014366 0.324419 9 H 0.000006 -0.014337 0.488918 -0.000076 -0.001719 10 H 0.003574 -0.014366 -0.000076 0.489169 -0.001722 11 H -0.000083 0.324419 -0.001719 -0.001722 0.488568 Mulliken atomic charges: 1 1 N -0.024913 2 C -0.301850 3 C -0.302180 4 C -0.180387 5 H 0.235345 6 C -0.180001 7 H 0.235900 8 C -0.168813 9 H 0.226838 10 H 0.226727 11 H 0.233335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.024913 2 C -0.066506 3 C -0.066280 4 C 0.046452 5 H 0.000000 6 C 0.046726 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): = 442.1269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0028 Y= 2.6781 Z= 0.0001 Tot= 2.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4133 YY= -36.8108 ZZ= -38.1978 XY= 0.0092 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0607 YY= -2.3368 ZZ= -3.7239 XY= 0.0092 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0087 YYY= 19.1826 ZZZ= 0.0002 XYY= -0.0143 XXY= -1.9442 XXZ= 0.0008 XZZ= 0.0059 YZZ= -1.3356 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4281 YYYY= -286.1864 ZZZZ= -42.0040 XXXY= 0.0149 XXXZ= -0.0002 YYYX= 0.0400 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6907 XXZZ= -59.4182 YYZZ= -57.7441 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0030 N-N= 2.038977335198D+02 E-N=-9.836648284724D+02 KE= 2.466923655019D+02 Exact polarizability: 67.196 0.003 62.085 0.000 0.000 23.023 Approx polarizability: 110.503 0.023 106.583 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:28:35 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 Tue Jul 29 01:28:46 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//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 203.8894468340 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 Tue Jul 29 01:28:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:29:08 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:29:19 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:29:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419066778 DIIS: error= 4.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419066778 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= -248.239419656645 Delta-E= -0.000000589868 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419656645 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 1.23D-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= -248.239419652685 Delta-E= 0.000000003961 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419656645 IErMin= 1 ErrMin= 4.39D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.504D+00 0.518D+00 Coeff: -0.224D-01 0.504D+00 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.18D-04 DE= 3.96D-09 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419781246 Delta-E= -0.000000128562 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419781246 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-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=1.13D-06 MaxDP=2.36D-05 DE=-1.29D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419785055 Delta-E= -0.000000003809 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419785055 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.146D-01 0.438D-01 0.179D+00 0.766D+00 Coeff: -0.388D-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=4.17D-06 DE=-3.81D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239419785244 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419785244 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-03-0.835D-02 0.622D-02 0.809D-01 0.456D+00 0.467D+00 Coeff: -0.940D-03-0.835D-02 0.622D-02 0.809D-01 0.456D+00 0.467D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.17D-06 DE=-1.89D-10 OVMax= 4.66D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419785289 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419785289 IErMin= 7 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03-0.612D-02-0.697D-02-0.387D-03 0.255D-01 0.204D+00 Coeff-Com: 0.784D+00 Coeff: 0.353D-03-0.612D-02-0.697D-02-0.387D-03 0.255D-01 0.204D+00 Coeff: 0.784D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.57D-07 DE=-4.47D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419785292 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419785292 IErMin= 8 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.215D-02-0.331D-02-0.430D-02-0.132D-01 0.696D-01 Coeff-Com: 0.326D+00 0.627D+00 Coeff: 0.199D-03-0.215D-02-0.331D-02-0.430D-02-0.132D-01 0.696D-01 Coeff: 0.326D+00 0.627D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=1.21D-07 DE=-3.07D-12 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -248.239419785 A.U. after 8 cycles Convg = 0.9076D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466917706919D+02 PE=-9.836484078662D+02 EE= 2.848277705550D+02 Leave Link 502 at Tue Jul 29 01:29:46 2008, MaxMem= 1009254400 cpu: 19.1 (Enter /share/apps//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 Tue Jul 29 01:29:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=1.20D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.35D-02 Max=5.13D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.52D-02 Max=3.88D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.17D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.67D-03 Max=6.14D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.89D-03 Max=8.14D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.39D-03 Max=3.02D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.77D-04 Max=7.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.31D-04 Max=4.39D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.43D-05 Max=9.33D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.44D-05 Max=5.84D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.11D-05 Max=2.23D-04 LinEq1: Iter= 15 NonCon= 13 RMS=3.09D-06 Max=5.09D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.53D-07 Max=1.55D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.63D-07 Max=4.35D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.76D-08 Max=3.15D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.96D-09 Max=5.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671905D+02 2 0.364701D-02 0.620859D+02 3 -0.163848D-04 0.106287D-03 0.230269D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687585D+02 2 0.382601D-02 0.634882D+02 3 -0.129597D-04 0.121956D-03 0.232804D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696836D+02 2 0.394152D-02 0.643104D+02 3 -0.106353D-04 0.132318D-03 0.234328D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710698D+02 2 0.413031D-02 0.655346D+02 3 -0.663867D-05 0.149736D-03 0.236679D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755459D+02 2 0.490213D-02 0.694070D+02 3 0.127505D-04 0.229568D-03 0.245475D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789143D+02 2 0.570528D-02 0.722156D+02 3 0.409141D-04 0.338042D-03 0.255256D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827073D+02 2 0.693899D-02 0.752307D+02 3 0.122430D-03 0.634042D-03 0.279174D+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 0.671905D+02 0.364701D-02-0.163848D-04 2 0.364701D-02 0.620859D+02 0.106287D-03 3-0.163848D-04 0.106287D-03 0.230269D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687585D+02 0.382601D-02-0.129597D-04 2 0.382601D-02 0.634882D+02 0.121956D-03 3-0.129597D-04 0.121956D-03 0.232804D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696836D+02 0.394152D-02-0.106353D-04 2 0.394152D-02 0.643104D+02 0.132318D-03 3-0.106353D-04 0.132318D-03 0.234328D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710698D+02 0.413031D-02-0.663867D-05 2 0.413031D-02 0.655346D+02 0.149736D-03 3-0.663867D-05 0.149736D-03 0.236679D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755459D+02 0.490213D-02 0.127505D-04 2 0.490213D-02 0.694070D+02 0.229568D-03 3 0.127505D-04 0.229568D-03 0.245475D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789143D+02 0.570528D-02 0.409141D-04 2 0.570528D-02 0.722156D+02 0.338042D-03 3 0.409141D-04 0.338042D-03 0.255256D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827073D+02 0.693899D-02 0.122430D-03 2 0.693899D-02 0.752307D+02 0.634042D-03 3 0.122430D-03 0.634042D-03 0.279174D+02 Leave Link 1002 at Tue Jul 29 01:31:11 2008, MaxMem= 1009254400 cpu: 244.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33830 -10.23613 -10.23611 -10.22470 -10.21579 Alpha occ. eigenvalues -- -10.21575 -0.95209 -0.81306 -0.77181 -0.63793 Alpha occ. eigenvalues -- -0.63639 -0.53602 -0.48698 -0.48094 -0.44168 Alpha occ. eigenvalues -- -0.41210 -0.40107 -0.37443 -0.29396 -0.27360 Alpha occ. eigenvalues -- -0.25069 Alpha virt. eigenvalues -- -0.03712 -0.02588 0.11973 0.13655 0.14355 Alpha virt. eigenvalues -- 0.14807 0.17341 0.17592 0.21017 0.23339 Alpha virt. eigenvalues -- 0.26754 0.26799 0.28952 0.31173 0.34549 Alpha virt. eigenvalues -- 0.35215 0.36111 0.37812 0.40551 0.41506 Alpha virt. eigenvalues -- 0.43775 0.43795 0.45245 0.48561 0.50349 Alpha virt. eigenvalues -- 0.56594 0.61645 0.64008 0.66330 0.66998 Alpha virt. eigenvalues -- 0.70513 0.71333 0.90011 1.05007 1.06400 Alpha virt. eigenvalues -- 1.07308 1.09282 1.14271 1.18955 1.20946 Alpha virt. eigenvalues -- 1.36758 1.44154 1.66476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165124 0.522430 0.522400 -0.043966 -0.033154 -0.044027 2 C 0.522430 5.407910 -0.228677 0.400422 0.335386 -0.040048 3 C 0.522400 -0.228677 5.408140 -0.040019 0.008801 0.400308 4 C -0.043966 0.400422 -0.040019 5.167668 -0.061121 -0.052716 5 H -0.033154 0.335386 0.008801 -0.061121 0.508239 -0.002108 6 C -0.044027 -0.040048 0.400308 -0.052716 -0.002108 5.168033 7 H -0.033047 0.008791 0.335349 -0.002107 0.000041 -0.061123 8 C -0.036574 -0.098087 -0.097988 0.533256 0.004772 0.533416 9 H 0.003456 -0.011728 0.001724 0.298435 0.003555 0.004887 10 H 0.003458 0.001727 -0.011749 0.004885 0.000006 0.298366 11 H -0.000296 0.003748 0.003749 -0.024939 -0.000082 -0.024954 7 8 9 10 11 1 N -0.033047 -0.036574 0.003456 0.003458 -0.000296 2 C 0.008791 -0.098087 -0.011728 0.001727 0.003748 3 C 0.335349 -0.097988 0.001724 -0.011749 0.003749 4 C -0.002107 0.533256 0.298435 0.004885 -0.024939 5 H 0.000041 0.004772 0.003555 0.000006 -0.000082 6 C -0.061123 0.533416 0.004887 0.298366 -0.024954 7 H 0.507928 0.004764 0.000006 0.003573 -0.000082 8 C 0.004764 5.029694 -0.014398 -0.014368 0.324398 9 H 0.000006 -0.014398 0.489050 -0.000076 -0.001720 10 H 0.003573 -0.014368 -0.000076 0.489180 -0.001720 11 H -0.000082 0.324398 -0.001720 -0.001720 0.488567 Mulliken atomic charges: 1 1 N -0.025805 2 C -0.301874 3 C -0.302038 4 C -0.179797 5 H 0.235665 6 C -0.180034 7 H 0.235907 8 C -0.168884 9 H 0.226810 10 H 0.226718 11 H 0.233332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025805 2 C -0.066209 3 C -0.066131 4 C 0.047013 5 H 0.000000 6 C 0.046684 7 H 0.000000 8 C 0.064448 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= 2.6789 Z= 0.0001 Tot= 2.6789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4088 YY= -36.8115 ZZ= -38.1982 XY= 0.0086 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0640 YY= -2.3386 ZZ= -3.7254 XY= 0.0086 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 19.1711 ZZZ= 0.0002 XYY= -0.0153 XXY= -1.9577 XXZ= 0.0008 XZZ= 0.0011 YZZ= -1.3373 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4722 YYYY= -286.1394 ZZZZ= -42.0041 XXXY= -0.0071 XXXZ= -0.0002 YYYX= 0.0282 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6868 XXZZ= -59.4263 YYZZ= -57.7394 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0029 N-N= 2.038894468340D+02 E-N=-9.836484125352D+02 KE= 2.466917706919D+02 Exact polarizability: 67.191 0.004 62.086 0.000 0.000 23.027 Approx polarizability: 110.498 0.011 106.603 0.000 0.000 29.074 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:31:25 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:31:36 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8755856474 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 Tue Jul 29 01:31:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:31:58 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:32:09 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:32:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419267074 DIIS: error= 4.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419267074 IErMin= 1 ErrMin= 4.38D-05 ErrMax= 4.38D-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=2.64D-04 OVMax= 4.14D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419857188 Delta-E= -0.000000590114 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419857188 IErMin= 1 ErrMin= 4.38D-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= 0.213 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= -248.239419852724 Delta-E= 0.000000004464 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419857188 IErMin= 1 ErrMin= 4.38D-05 ErrMax= 5.73D-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=1.18D-04 DE= 4.46D-09 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419981331 Delta-E= -0.000000128607 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419981331 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= -248.239419985090 Delta-E= -0.000000003758 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419985090 IErMin= 5 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.144D-01 0.435D-01 0.180D+00 0.766D+00 Coeff: -0.386D-02 0.144D-01 0.435D-01 0.180D+00 0.766D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=4.19D-06 DE=-3.76D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239419985280 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419985280 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-03-0.833D-02 0.623D-02 0.815D-01 0.454D+00 0.467D+00 Coeff: -0.938D-03-0.833D-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=2.16D-06 DE=-1.91D-10 OVMax= 4.64D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419985323 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419985323 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.612D-02-0.697D-02-0.471D-03 0.248D-01 0.206D+00 Coeff-Com: 0.783D+00 Coeff: 0.354D-03-0.612D-02-0.697D-02-0.471D-03 0.248D-01 0.206D+00 Coeff: 0.783D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=3.58D-07 DE=-4.23D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419985328 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419985328 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-02-0.328D-02-0.433D-02-0.133D-01 0.700D-01 Coeff-Com: 0.323D+00 0.630D+00 Coeff: 0.198D-03-0.214D-02-0.328D-02-0.433D-02-0.133D-01 0.700D-01 Coeff: 0.323D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.99D-09 MaxDP=1.20D-07 DE=-5.12D-12 OVMax= 2.34D-07 SCF Done: E(RB+HF-LYP) = -248.239419985 A.U. after 8 cycles Convg = 0.8989D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906253751D+02 PE=-9.836197409135D+02 EE= 2.848141099057D+02 Leave Link 502 at Tue Jul 29 01:32:36 2008, MaxMem= 1009254400 cpu: 19.4 (Enter /share/apps//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 Tue Jul 29 01:32:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.96D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.66D-03 Max=6.46D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.48D-03 Max=3.28D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.92D-03 Max=4.32D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.77D-04 Max=7.10D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.38D-04 Max=4.50D-03 LinEq1: Iter= 12 NonCon= 21 RMS=9.89D-05 Max=1.94D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.34D-05 Max=9.60D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.00D-05 Max=1.85D-04 LinEq1: Iter= 15 NonCon= 13 RMS=2.87D-06 Max=5.09D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.63D-07 Max=1.55D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.61D-07 Max=3.98D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.90D-08 Max=3.24D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.47D-09 Max=5.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672030D+02 2 0.647844D-03 0.620853D+02 3 -0.159917D-04 0.107826D-03 0.230224D+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 0.617578D-03 0.634890D+02 3 -0.124911D-04 0.123608D-03 0.232757D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696979D+02 2 0.596981D-03 0.643122D+02 3 -0.101183D-04 0.134040D-03 0.234279D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710852D+02 2 0.561435D-03 0.655379D+02 3 -0.604368D-05 0.151561D-03 0.236626D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755650D+02 2 0.390209D-03 0.694165D+02 3 0.136422D-04 0.231705D-03 0.245408D+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 0.168130D-03 0.722308D+02 3 0.420671D-04 0.340302D-03 0.255173D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827337D+02 2 -0.248390D-03 0.752536D+02 3 0.123899D-03 0.636199D-03 0.279089D+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 0.672030D+02 0.647844D-03-0.159917D-04 2 0.647844D-03 0.620853D+02 0.107826D-03 3-0.159917D-04 0.107826D-03 0.230224D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687721D+02 0.617578D-03-0.124911D-04 2 0.617578D-03 0.634890D+02 0.123608D-03 3-0.124911D-04 0.123608D-03 0.232757D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696979D+02 0.596981D-03-0.101183D-04 2 0.596981D-03 0.643122D+02 0.134040D-03 3-0.101183D-04 0.134040D-03 0.234279D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710852D+02 0.561435D-03-0.604368D-05 2 0.561435D-03 0.655379D+02 0.151561D-03 3-0.604368D-05 0.151561D-03 0.236626D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755650D+02 0.390209D-03 0.136422D-04 2 0.390209D-03 0.694165D+02 0.231705D-03 3 0.136422D-04 0.231705D-03 0.245408D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789366D+02 0.168130D-03 0.420671D-04 2 0.168130D-03 0.722308D+02 0.340302D-03 3 0.420671D-04 0.340302D-03 0.255173D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827337D+02-0.248390D-03 0.123899D-03 2-0.248390D-03 0.752536D+02 0.636199D-03 3 0.123899D-03 0.636199D-03 0.279089D+02 Leave Link 1002 at Tue Jul 29 01:33:55 2008, MaxMem= 1009254400 cpu: 227.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33823 -10.23618 -10.23613 -10.22467 -10.21584 Alpha occ. eigenvalues -- -10.21578 -0.95219 -0.81302 -0.77166 -0.63808 Alpha occ. eigenvalues -- -0.63623 -0.53600 -0.48698 -0.48107 -0.44160 Alpha occ. eigenvalues -- -0.41210 -0.40105 -0.37466 -0.29405 -0.27342 Alpha occ. eigenvalues -- -0.25052 Alpha virt. eigenvalues -- -0.03698 -0.02608 0.11966 0.13661 0.14359 Alpha virt. eigenvalues -- 0.14802 0.17342 0.17602 0.21020 0.23349 Alpha virt. eigenvalues -- 0.26753 0.26812 0.28956 0.31165 0.34557 Alpha virt. eigenvalues -- 0.35211 0.36085 0.37816 0.40552 0.41500 Alpha virt. eigenvalues -- 0.43794 0.43833 0.45201 0.48561 0.50335 Alpha virt. eigenvalues -- 0.56580 0.61622 0.63977 0.66332 0.67003 Alpha virt. eigenvalues -- 0.70488 0.71340 0.90014 1.05013 1.06390 Alpha virt. eigenvalues -- 1.07306 1.09284 1.14282 1.18984 1.20946 Alpha virt. eigenvalues -- 1.36768 1.44135 1.66461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164097 0.522589 0.522611 -0.044187 -0.032871 -0.044156 2 C 0.522589 5.408148 -0.228972 0.400402 0.335282 -0.039973 3 C 0.522611 -0.228972 5.407897 -0.040066 0.008773 0.400675 4 C -0.044187 0.400402 -0.040066 5.168769 -0.061213 -0.052651 5 H -0.032871 0.335282 0.008773 -0.061213 0.507802 -0.002107 6 C -0.044156 -0.039973 0.400675 -0.052651 -0.002107 5.168069 7 H -0.033006 0.008787 0.335319 -0.002108 0.000041 -0.061166 8 C -0.036410 -0.097887 -0.097976 0.533306 0.004764 0.533032 9 H 0.003460 -0.011783 0.001728 0.298298 0.003596 0.004885 10 H 0.003461 0.001723 -0.011749 0.004887 0.000006 0.298353 11 H -0.000299 0.003756 0.003752 -0.024979 -0.000082 -0.024957 7 8 9 10 11 1 N -0.033006 -0.036410 0.003460 0.003461 -0.000299 2 C 0.008787 -0.097887 -0.011783 0.001723 0.003756 3 C 0.335319 -0.097976 0.001728 -0.011749 0.003752 4 C -0.002108 0.533306 0.298298 0.004887 -0.024979 5 H 0.000041 0.004764 0.003596 0.000006 -0.000082 6 C -0.061166 0.533032 0.004885 0.298353 -0.024957 7 H 0.507990 0.004767 0.000006 0.003574 -0.000082 8 C 0.004767 5.029430 -0.014323 -0.014373 0.324425 9 H 0.000006 -0.014323 0.489283 -0.000076 -0.001719 10 H 0.003574 -0.014373 -0.000076 0.489200 -0.001720 11 H -0.000082 0.324425 -0.001719 -0.001720 0.488576 Mulliken atomic charges: 1 1 N -0.025289 2 C -0.302073 3 C -0.301993 4 C -0.180458 5 H 0.236009 6 C -0.180005 7 H 0.235877 8 C -0.168755 9 H 0.226643 10 H 0.226715 11 H 0.233329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025289 2 C -0.066064 3 C -0.066116 4 C 0.046185 5 H 0.000000 6 C 0.046710 7 H 0.000000 8 C 0.064574 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 2.6768 Z= 0.0001 Tot= 2.6768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4060 YY= -36.8109 ZZ= -38.1996 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0662 YY= -2.3387 ZZ= -3.7275 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0107 YYY= 19.1992 ZZZ= 0.0002 XYY= -0.0122 XXY= -1.9553 XXZ= 0.0008 XZZ= 0.0002 YZZ= -1.3312 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4415 YYYY= -286.2425 ZZZZ= -42.0103 XXXY= 0.0001 XXXZ= -0.0002 YYYX= 0.0396 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6965 XXZZ= -59.4281 YYZZ= -57.7528 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0017 N-N= 2.038755856474D+02 E-N=-9.836197362594D+02 KE= 2.466906253751D+02 Exact polarizability: 67.203 0.001 62.085 0.000 0.000 23.022 Approx polarizability: 110.558 -0.006 106.597 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:34:07 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:34:18 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 203.8824995124 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 Tue Jul 29 01:34:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:34:40 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:34:51 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:35:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420374326 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420374326 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= -248.239420815428 Delta-E= -0.000000441101 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420815428 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= -248.239420820124 Delta-E= -0.000000004696 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420820124 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.166D+00 0.849D+00 Coeff: -0.154D-01 0.166D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.91D-06 DE=-4.70D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420820229 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420820229 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 4.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.167D-01 0.821D-01 0.934D+00 Coeff: 0.103D-02-0.167D-01 0.821D-01 0.934D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=4.93D-07 DE=-1.05D-10 OVMax= 1.21D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420820231 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.41D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420820231 IErMin= 5 ErrMin= 7.41D-08 ErrMax= 7.41D-08 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-03-0.113D-01 0.183D-01 0.391D+00 0.601D+00 Coeff: 0.802D-03-0.113D-01 0.183D-01 0.391D+00 0.601D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.65D-07 DE=-2.39D-12 OVMax= 4.15D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420820233 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420820233 IErMin= 6 ErrMin= 6.59D-08 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 2.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.412D-02-0.748D-02 0.398D-01 0.425D+00 0.547D+00 Coeff: 0.329D-03-0.412D-02-0.748D-02 0.398D-01 0.425D+00 0.547D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=1.13D-07 DE=-1.36D-12 OVMax= 1.93D-07 SCF Done: E(RB+HF-LYP) = -248.239420820 A.U. after 6 cycles Convg = 0.8382D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911921575D+02 PE=-9.836340373084D+02 EE= 2.848209248182D+02 Leave Link 502 at Tue Jul 29 01:35:16 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//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 Tue Jul 29 01:35:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.81D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.71D-03 Max=4.39D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.22D-03 Max=5.87D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.30D-03 Max=2.97D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.58D-04 Max=2.32D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.69D-05 Max=9.06D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.14D-05 Max=8.80D-04 LinEq1: Iter= 14 NonCon= 21 RMS=2.42D-05 Max=7.39D-04 LinEq1: Iter= 15 NonCon= 17 RMS=5.30D-06 Max=8.30D-05 LinEq1: Iter= 16 NonCon= 10 RMS=6.30D-07 Max=9.69D-06 LinEq1: Iter= 17 NonCon= 8 RMS=8.14D-08 Max=1.49D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.66D-08 Max=5.64D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.04D-09 Max=8.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213536D-02 0.620856D+02 3 0.514852D-02 -0.616680D-02 0.230247D+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 0.220821D-02 0.634886D+02 3 0.548825D-02 -0.661722D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225464D-02 0.643113D+02 3 0.569868D-02 -0.689884D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.232953D-02 0.655362D+02 3 0.603016D-02 -0.734698D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262231D-02 0.694118D+02 3 0.728995D-02 -0.910927D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.290480D-02 0.722232D+02 3 0.861017D-02 -0.110686D-01 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.330033D-02 0.752422D+02 3 0.114172D-01 -0.155465D-01 0.279132D+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 0.671968D+02 0.213536D-02 0.514852D-02 2 0.213536D-02 0.620856D+02-0.616680D-02 3 0.514852D-02-0.616680D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.220821D-02 0.548825D-02 2 0.220821D-02 0.634886D+02-0.661722D-02 3 0.548825D-02-0.661722D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225464D-02 0.569868D-02 2 0.225464D-02 0.643113D+02-0.689884D-02 3 0.569868D-02-0.689884D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.232953D-02 0.603016D-02 2 0.232953D-02 0.655362D+02-0.734698D-02 3 0.603016D-02-0.734698D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262231D-02 0.728995D-02 2 0.262231D-02 0.694118D+02-0.910927D-02 3 0.728995D-02-0.910927D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.290480D-02 0.861017D-02 2 0.290480D-02 0.722232D+02-0.110686D-01 3 0.861017D-02-0.110686D-01 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.330033D-02 0.114172D-01 2 0.330033D-02 0.752422D+02-0.155465D-01 3 0.114172D-01-0.155465D-01 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:36:42 2008, MaxMem= 1009254400 cpu: 249.2 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164611 0.522509 0.522506 -0.044076 -0.033013 -0.044091 2 C 0.522509 5.408025 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408017 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033013 0.335334 0.008787 -0.061167 0.508022 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024955 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024955 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301972 3 C -0.302015 4 C -0.180128 5 H 0.235836 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046598 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0002 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0014 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7265 XY= 0.0048 XZ= -0.0014 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0174 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0074 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0058 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0262 YYYX= 0.0339 YYYZ= 0.0139 ZZZX= -0.0212 ZZZY= 0.0132 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0072 YYXZ= -0.0089 ZZXY= -0.0006 N-N= 2.038824995124D+02 E-N=-9.836340379820D+02 KE= 2.466911921575D+02 Exact polarizability: 67.197 0.002 62.086 0.005 -0.006 23.025 Approx polarizability: 110.528 0.003 106.600 0.015 -0.013 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:36:54 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 Tue Jul 29 01:37:05 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8824984478 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 Tue Jul 29 01:37:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:37:27 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:37:37 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:37:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420342786 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420342786 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= -248.239420783886 Delta-E= -0.000000441100 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420783886 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= -248.239420788583 Delta-E= -0.000000004697 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420788583 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.166D+00 0.849D+00 Coeff: -0.154D-01 0.166D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.91D-06 DE=-4.70D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420788688 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420788688 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-03-0.163D-01 0.839D-01 0.931D+00 Coeff: 0.997D-03-0.163D-01 0.839D-01 0.931D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=4.92D-07 DE=-1.05D-10 OVMax= 1.21D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420788692 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420788692 IErMin= 5 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.119D-01 0.218D-01 0.430D+00 0.560D+00 Coeff: 0.838D-03-0.119D-01 0.218D-01 0.430D+00 0.560D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=2.93D-07 DE=-3.41D-12 OVMax= 4.57D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420788694 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420788694 IErMin= 6 ErrMin= 6.13D-08 ErrMax= 6.13D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 3.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-03-0.418D-02-0.730D-02 0.425D-01 0.383D+00 0.585D+00 Coeff: 0.333D-03-0.418D-02-0.730D-02 0.425D-01 0.383D+00 0.585D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=1.08D-07 DE=-1.93D-12 OVMax= 1.90D-07 SCF Done: E(RB+HF-LYP) = -248.239420789 A.U. after 6 cycles Convg = 0.8373D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911919983D+02 PE=-9.836340351284D+02 EE= 2.848209238935D+02 Leave Link 502 at Tue Jul 29 01:38:03 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//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 Tue Jul 29 01:38:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.87D-03 Max=7.29D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.81D-03 Max=4.95D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.29D-03 Max=6.15D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.35D-03 Max=2.80D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.59D-04 Max=2.34D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.72D-05 Max=9.09D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.99D-05 Max=8.28D-04 LinEq1: Iter= 14 NonCon= 21 RMS=2.20D-05 Max=7.11D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.24D-06 Max=8.10D-05 LinEq1: Iter= 16 NonCon= 10 RMS=6.30D-07 Max=9.70D-06 LinEq1: Iter= 17 NonCon= 8 RMS=8.19D-08 Max=1.49D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.73D-08 Max=5.83D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.16D-09 Max=8.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213392D-02 0.620856D+02 3 -0.518089D-02 0.638091D-02 0.230247D+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 0.220669D-02 0.634886D+02 3 -0.551370D-02 0.686278D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225307D-02 0.643113D+02 3 -0.571943D-02 0.716520D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.232787D-02 0.655362D+02 3 -0.604284D-02 0.764827D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262032D-02 0.694118D+02 3 -0.726356D-02 0.957054D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.290246D-02 0.722232D+02 3 -0.852719D-02 0.117469D-01 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.329737D-02 0.752422D+02 3 -0.111708D-01 0.168167D-01 0.279132D+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 0.671968D+02 0.213392D-02-0.518089D-02 2 0.213392D-02 0.620856D+02 0.638091D-02 3-0.518089D-02 0.638091D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.220669D-02-0.551370D-02 2 0.220669D-02 0.634886D+02 0.686278D-02 3-0.551370D-02 0.686278D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225307D-02-0.571943D-02 2 0.225307D-02 0.643113D+02 0.716520D-02 3-0.571943D-02 0.716520D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.232787D-02-0.604284D-02 2 0.232787D-02 0.655362D+02 0.764827D-02 3-0.604284D-02 0.764827D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262032D-02-0.726356D-02 2 0.262032D-02 0.694118D+02 0.957054D-02 3-0.726356D-02 0.957054D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.290246D-02-0.852719D-02 2 0.290246D-02 0.722232D+02 0.117469D-01 3-0.852719D-02 0.117469D-01 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.329737D-02-0.111708D-01 2 0.329737D-02 0.752422D+02 0.168167D-01 3-0.111708D-01 0.168167D-01 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:39:26 2008, MaxMem= 1009254400 cpu: 238.3 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164611 0.522509 0.522506 -0.044076 -0.033013 -0.044091 2 C 0.522509 5.408025 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408017 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033013 0.335334 0.008787 -0.061167 0.508022 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024955 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024955 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301972 3 C -0.302015 4 C -0.180128 5 H 0.235836 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046598 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0005 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0013 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7265 XY= 0.0048 XZ= 0.0013 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0179 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0090 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0063 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0073 XXXY= -0.0035 XXXZ= 0.0258 YYYX= 0.0339 YYYZ= -0.0133 ZZZX= 0.0211 ZZZY= -0.0132 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0072 YYXZ= 0.0087 ZZXY= -0.0006 N-N= 2.038824984478D+02 E-N=-9.836340356952D+02 KE= 2.466911919983D+02 Exact polarizability: 67.197 0.002 62.086 -0.005 0.006 23.025 Approx polarizability: 110.528 0.003 106.600 -0.015 0.014 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:39:37 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:39:48 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//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 203.8977231507 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 Tue Jul 29 01:39:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:40:10 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:40:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:40:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419540980 DIIS: error= 4.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419540980 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.00D-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= -248.239420070156 Delta-E= -0.000000529176 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420070156 IErMin= 1 ErrMin= 4.00D-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= -248.239420033999 Delta-E= 0.000000036157 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420070156 IErMin= 1 ErrMin= 4.00D-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 0.538D+00 0.484D+00 Coeff: -0.221D-01 0.538D+00 0.484D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.42D-04 DE= 3.62D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420168657 Delta-E= -0.000000134658 Rises=F Damp=F DIIS: error= 8.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420168657 IErMin= 4 ErrMin= 8.33D-06 ErrMax= 8.33D-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 0.265D+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=9.21D-07 MaxDP=1.22D-05 DE=-1.35D-07 OVMax= 2.91D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420170624 Delta-E= -0.000000001967 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420170624 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-02-0.625D-03 0.236D-01 0.245D+00 0.734D+00 Coeff: -0.204D-02-0.625D-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= -248.239420170812 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420170812 IErMin= 6 ErrMin= 1.50D-07 ErrMax= 1.50D-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: 0.368D-03-0.743D-02-0.669D-02 0.551D-02 0.207D-01 0.988D+00 Coeff: 0.368D-03-0.743D-02-0.669D-02 0.551D-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= 1.32D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420170814 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420170814 IErMin= 7 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 5.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.298D-02-0.348D-02-0.722D-02-0.166D-01 0.410D+00 Coeff-Com: 0.620D+00 Coeff: 0.212D-03-0.298D-02-0.348D-02-0.722D-02-0.166D-01 0.410D+00 Coeff: 0.620D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.03D-07 DE=-1.93D-12 OVMax= 3.89D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420170815 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420170815 IErMin= 8 ErrMin= 4.12D-08 ErrMax= 4.12D-08 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.445D-03-0.844D-03-0.580D-02-0.133D-01 0.460D-01 Coeff-Com: 0.379D+00 0.595D+00 Coeff: 0.531D-04-0.445D-03-0.844D-03-0.580D-02-0.133D-01 0.460D-01 Coeff: 0.379D+00 0.595D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=8.67D-08 DE=-7.39D-13 OVMax= 1.78D-07 SCF Done: E(RB+HF-LYP) = -248.239420171 A.U. after 8 cycles Convg = 0.5233D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923633772D+02 PE=-9.836648065650D+02 EE= 2.848352998663D+02 Leave Link 502 at Tue Jul 29 01:40:51 2008, MaxMem= 1009254400 cpu: 19.1 (Enter /share/apps//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 Tue Jul 29 01:41:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.36D-01 Max=3.08D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.35D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.61D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.68D-03 Max=6.29D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.67D-03 Max=7.80D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.35D-03 Max=2.73D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.01D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.35D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=9.20D-05 Max=1.77D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.08D-05 Max=1.01D-03 LinEq1: Iter= 14 NonCon= 20 RMS=8.29D-06 Max=1.19D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.19D-06 Max=6.11D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.53D-07 Max=1.29D-05 LinEq1: Iter= 17 NonCon= 6 RMS=1.23D-07 Max=2.40D-06 LinEq1: Iter= 18 NonCon= 3 RMS=3.71D-08 Max=5.77D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.16D-09 Max=8.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671957D+02 2 0.116800D-02 0.620847D+02 3 -0.175176D-04 0.106621D-03 0.230231D+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 0.108371D-02 0.634872D+02 3 -0.141398D-04 0.122317D-03 0.232763D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696890D+02 2 0.102426D-02 0.643097D+02 3 -0.118436D-04 0.132693D-03 0.234285D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710753D+02 2 0.920520D-03 0.655342D+02 3 -0.788937D-05 0.150120D-03 0.236631D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755516D+02 2 0.445925D-03 0.694083D+02 3 0.113685D-04 0.229812D-03 0.245402D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789201D+02 2 -0.831084D-04 0.722185D+02 3 0.394513D-04 0.337619D-03 0.255131D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827132D+02 2 -0.902532D-03 0.752362D+02 3 0.120839D-03 0.629542D-03 0.278791D+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 0.671957D+02 0.116800D-02-0.175176D-04 2 0.116800D-02 0.620847D+02 0.106621D-03 3-0.175176D-04 0.106621D-03 0.230231D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687639D+02 0.108371D-02-0.141398D-04 2 0.108371D-02 0.634872D+02 0.122317D-03 3-0.141398D-04 0.122317D-03 0.232763D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696890D+02 0.102426D-02-0.118436D-04 2 0.102426D-02 0.643097D+02 0.132693D-03 3-0.118436D-04 0.132693D-03 0.234285D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710753D+02 0.920520D-03-0.788937D-05 2 0.920520D-03 0.655342D+02 0.150120D-03 3-0.788937D-05 0.150120D-03 0.236631D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755516D+02 0.445925D-03 0.113685D-04 2 0.445925D-03 0.694083D+02 0.229812D-03 3 0.113685D-04 0.229812D-03 0.245402D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789201D+02-0.831084D-04 0.394513D-04 2-0.831084D-04 0.722185D+02 0.337619D-03 3 0.394513D-04 0.337619D-03 0.255131D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827132D+02-0.902532D-03 0.120839D-03 2-0.902532D-03 0.752362D+02 0.629542D-03 3 0.120839D-03 0.629542D-03 0.278791D+02 Leave Link 1002 at Tue Jul 29 01:42:11 2008, MaxMem= 1009254400 cpu: 231.3 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23615 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21577 -0.95238 -0.81310 -0.77172 -0.63805 Alpha occ. eigenvalues -- -0.63629 -0.53600 -0.48705 -0.48096 -0.44158 Alpha occ. eigenvalues -- -0.41209 -0.40116 -0.37450 -0.29407 -0.27350 Alpha occ. eigenvalues -- -0.25065 Alpha virt. eigenvalues -- -0.03700 -0.02598 0.11976 0.13660 0.14354 Alpha virt. eigenvalues -- 0.14803 0.17339 0.17593 0.21025 0.23346 Alpha virt. eigenvalues -- 0.26759 0.26798 0.28954 0.31164 0.34552 Alpha virt. eigenvalues -- 0.35210 0.36103 0.37815 0.40554 0.41502 Alpha virt. eigenvalues -- 0.43793 0.43827 0.45228 0.48580 0.50346 Alpha virt. eigenvalues -- 0.56583 0.61631 0.63999 0.66336 0.67021 Alpha virt. eigenvalues -- 0.70522 0.71328 0.90013 1.05009 1.06383 Alpha virt. eigenvalues -- 1.07287 1.09272 1.14268 1.18954 1.20932 Alpha virt. eigenvalues -- 1.36766 1.44143 1.66487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.163691 0.522509 0.522666 -0.044091 -0.032987 -0.043944 2 C 0.522509 5.408731 -0.229317 0.400503 0.335307 -0.040214 3 C 0.522666 -0.229317 5.408604 -0.040075 0.008799 0.400223 4 C -0.044091 0.400503 -0.040075 5.168226 -0.061185 -0.052615 5 H -0.032987 0.335307 0.008799 -0.061185 0.508023 -0.002109 6 C -0.043944 -0.040214 0.400223 -0.052615 -0.002109 5.168590 7 H -0.033084 0.008815 0.335366 -0.002114 0.000041 -0.061313 8 C -0.036452 -0.097921 -0.098103 0.533164 0.004766 0.533247 9 H 0.003458 -0.011745 0.001725 0.298370 0.003576 0.004881 10 H 0.003447 0.001724 -0.011749 0.004882 0.000006 0.298499 11 H -0.000298 0.003747 0.003755 -0.024955 -0.000082 -0.024965 7 8 9 10 11 1 N -0.033084 -0.036452 0.003458 0.003447 -0.000298 2 C 0.008815 -0.097921 -0.011745 0.001724 0.003747 3 C 0.335366 -0.098103 0.001725 -0.011749 0.003755 4 C -0.002114 0.533164 0.298370 0.004882 -0.024955 5 H 0.000041 0.004766 0.003576 0.000006 -0.000082 6 C -0.061313 0.533247 0.004881 0.298499 -0.024965 7 H 0.508613 0.004789 0.000006 0.003563 -0.000082 8 C 0.004789 5.029608 -0.014356 -0.014347 0.324419 9 H 0.000006 -0.014356 0.489146 -0.000076 -0.001721 10 H 0.003563 -0.014347 -0.000076 0.488942 -0.001720 11 H -0.000082 0.324419 -0.001721 -0.001720 0.488568 Mulliken atomic charges: 1 1 N -0.024913 2 C -0.302138 3 C -0.301892 4 C -0.180109 5 H 0.235845 6 C -0.180279 7 H 0.235400 8 C -0.168813 9 H 0.226737 10 H 0.226828 11 H 0.233335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.024913 2 C -0.066293 3 C -0.066493 4 C 0.046628 5 H 0.000000 6 C 0.046549 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): = 442.1269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 2.6781 Z= 0.0001 Tot= 2.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4132 YY= -36.8108 ZZ= -38.1978 XY= 0.0004 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0607 YY= -2.3368 ZZ= -3.7239 XY= 0.0004 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 19.1826 ZZZ= 0.0002 XYY= -0.0132 XXY= -1.9442 XXZ= 0.0008 XZZ= -0.0046 YZZ= -1.3356 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4280 YYYY= -286.1864 ZZZZ= -42.0040 XXXY= -0.0218 XXXZ= -0.0002 YYYX= 0.0278 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6907 XXZZ= -59.4182 YYZZ= -57.7441 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0019 N-N= 2.038977231507D+02 E-N=-9.836648066799D+02 KE= 2.466923633772D+02 Exact polarizability: 67.196 0.001 62.085 0.000 0.000 23.023 Approx polarizability: 110.503 -0.018 106.583 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:42:22 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:42:35 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 203.8673076626 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 Tue Jul 29 01:42:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:42:57 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:43:09 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:43:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239418782102 DIIS: error= 4.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239418782102 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.00D-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= -248.239419310651 Delta-E= -0.000000528549 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419310651 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 5.92D-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: 0.281D+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= 2.77D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419274193 Delta-E= 0.000000036457 Rises=F Damp=F DIIS: error= 7.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419310651 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 7.63D-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= 0.213 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=1.43D-04 DE= 3.65D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419409120 Delta-E= -0.000000134927 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419409120 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: -0.141D-01 0.266D+00 0.265D+00 0.482D+00 Coeff: -0.141D-01 0.266D+00 0.265D+00 0.482D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=1.21D-05 DE=-1.35D-07 OVMax= 2.90D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419411083 Delta-E= -0.000000001963 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419411083 IErMin= 5 ErrMin= 1.94D-06 ErrMax= 1.94D-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-02-0.624D-03 0.236D-01 0.245D+00 0.734D+00 Coeff: -0.204D-02-0.624D-03 0.236D-01 0.245D+00 0.734D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.61D-06 DE=-1.96D-09 OVMax= 6.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419411271 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419411271 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 5.03D-13 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-03-0.743D-02-0.671D-02 0.520D-02 0.195D-01 0.989D+00 Coeff: 0.372D-03-0.743D-02-0.671D-02 0.520D-02 0.195D-01 0.989D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=4.48D-07 DE=-1.88D-10 OVMax= 1.30D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419411274 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419411274 IErMin= 7 ErrMin= 5.34D-08 ErrMax= 5.34D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 5.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.285D-02-0.335D-02-0.738D-02-0.171D-01 0.390D+00 Coeff-Com: 0.641D+00 Coeff: 0.205D-03-0.285D-02-0.335D-02-0.738D-02-0.171D-01 0.390D+00 Coeff: 0.641D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.98D-07 DE=-2.56D-12 OVMax= 3.69D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419411275 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419411275 IErMin= 8 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 4.69D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-04-0.423D-03-0.814D-03-0.571D-02-0.131D-01 0.429D-01 Coeff-Com: 0.390D+00 0.587D+00 Coeff: 0.516D-04-0.423D-03-0.814D-03-0.571D-02-0.131D-01 0.429D-01 Coeff: 0.390D+00 0.587D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=8.55D-08 DE=-9.66D-13 OVMax= 1.71D-07 SCF Done: E(RB+HF-LYP) = -248.239419411 A.U. after 8 cycles Convg = 0.5023D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900313570D+02 PE=-9.836033333336D+02 EE= 2.848065749027D+02 Leave Link 502 at Tue Jul 29 01:43:36 2008, MaxMem= 1009254400 cpu: 19.0 (Enter /share/apps//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 Tue Jul 29 01:43:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.20D-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=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.62D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.59D-03 Max=6.31D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.00D-03 Max=4.36D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.46D-03 Max=3.59D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.78D-04 Max=7.26D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.51D-04 Max=4.63D-03 LinEq1: Iter= 12 NonCon= 21 RMS=1.33D-04 Max=2.46D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.38D-05 Max=1.06D-03 LinEq1: Iter= 14 NonCon= 20 RMS=9.19D-06 Max=1.42D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.58D-06 Max=5.36D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.61D-07 Max=1.46D-05 LinEq1: Iter= 17 NonCon= 6 RMS=1.53D-07 Max=3.46D-06 LinEq1: Iter= 18 NonCon= 3 RMS=3.79D-08 Max=3.93D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.11D-09 Max=8.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671978D+02 2 0.313039D-02 0.620865D+02 3 -0.148592D-04 0.107493D-03 0.230262D+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 0.336102D-02 0.634899D+02 3 -0.113111D-04 0.123249D-03 0.232798D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696926D+02 2 0.351365D-02 0.643129D+02 3 -0.891016D-05 0.133668D-03 0.234322D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710798D+02 2 0.376754D-02 0.655383D+02 3 -0.479336D-05 0.151179D-03 0.236674D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755594D+02 2 0.482826D-02 0.694152D+02 3 0.150232D-04 0.231466D-03 0.245481D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789309D+02 2 0.592257D-02 0.722278D+02 3 0.435268D-04 0.340739D-03 0.255299D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827280D+02 2 0.753631D-02 0.752481D+02 3 0.125481D-03 0.640815D-03 0.279479D+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 0.671978D+02 0.313039D-02-0.148592D-04 2 0.313039D-02 0.620865D+02 0.107493D-03 3-0.148592D-04 0.107493D-03 0.230262D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687669D+02 0.336102D-02-0.113111D-04 2 0.336102D-02 0.634899D+02 0.123249D-03 3-0.113111D-04 0.123249D-03 0.232798D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696926D+02 0.351365D-02-0.891016D-05 2 0.351365D-02 0.643129D+02 0.133668D-03 3-0.891016D-05 0.133668D-03 0.234322D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710798D+02 0.376754D-02-0.479336D-05 2 0.376754D-02 0.655383D+02 0.151179D-03 3-0.479336D-05 0.151179D-03 0.236674D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755594D+02 0.482826D-02 0.150232D-04 2 0.482826D-02 0.694152D+02 0.231466D-03 3 0.150232D-04 0.231466D-03 0.245481D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789309D+02 0.592257D-02 0.435268D-04 2 0.592257D-02 0.722278D+02 0.340739D-03 3 0.435268D-04 0.340739D-03 0.255299D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827280D+02 0.753631D-02 0.125481D-03 2 0.753631D-02 0.752481D+02 0.640815D-03 3 0.125481D-03 0.640815D-03 0.279479D+02 Leave Link 1002 at Tue Jul 29 01:45:03 2008, MaxMem= 1009254400 cpu: 251.4 (Enter /share/apps//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 -10.23614 -10.23612 -10.22469 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95191 -0.81298 -0.77174 -0.63796 Alpha occ. eigenvalues -- -0.63633 -0.53603 -0.48692 -0.48105 -0.44170 Alpha occ. eigenvalues -- -0.41211 -0.40096 -0.37460 -0.29394 -0.27352 Alpha occ. eigenvalues -- -0.25056 Alpha virt. eigenvalues -- -0.03709 -0.02598 0.11964 0.13656 0.14360 Alpha virt. eigenvalues -- 0.14805 0.17344 0.17601 0.21012 0.23342 Alpha virt. eigenvalues -- 0.26749 0.26813 0.28954 0.31174 0.34554 Alpha virt. eigenvalues -- 0.35215 0.36094 0.37812 0.40548 0.41504 Alpha virt. eigenvalues -- 0.43780 0.43796 0.45218 0.48542 0.50337 Alpha virt. eigenvalues -- 0.56591 0.61636 0.63985 0.66326 0.66980 Alpha virt. eigenvalues -- 0.70480 0.71344 0.90013 1.05011 1.06407 Alpha virt. eigenvalues -- 1.07328 1.09294 1.14285 1.18984 1.20961 Alpha virt. eigenvalues -- 1.36760 1.44146 1.66450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165529 0.522511 0.522344 -0.044062 -0.033037 -0.044238 2 C 0.522511 5.407326 -0.228332 0.400322 0.335361 -0.039808 3 C 0.522344 -0.228332 5.407437 -0.040010 0.008776 0.400761 4 C -0.044062 0.400322 -0.040010 5.168209 -0.061149 -0.052752 5 H -0.033037 0.335361 0.008776 -0.061149 0.508018 -0.002106 6 C -0.044238 -0.039808 0.400761 -0.052752 -0.002106 5.167513 7 H -0.032969 0.008763 0.335301 -0.002101 0.000041 -0.060975 8 C -0.036532 -0.098052 -0.097861 0.533398 0.004769 0.533201 9 H 0.003459 -0.011765 0.001727 0.298363 0.003575 0.004891 10 H 0.003473 0.001725 -0.011750 0.004890 0.000006 0.298220 11 H -0.000297 0.003758 0.003746 -0.024963 -0.000082 -0.024946 7 8 9 10 11 1 N -0.032969 -0.036532 0.003459 0.003473 -0.000297 2 C 0.008763 -0.098052 -0.011765 0.001725 0.003758 3 C 0.335301 -0.097861 0.001727 -0.011750 0.003746 4 C -0.002101 0.533398 0.298363 0.004890 -0.024963 5 H 0.000041 0.004769 0.003575 0.000006 -0.000082 6 C -0.060975 0.533201 0.004891 0.298220 -0.024946 7 H 0.507305 0.004742 0.000006 0.003584 -0.000082 8 C 0.004742 5.029517 -0.014365 -0.014395 0.324404 9 H 0.000006 -0.014365 0.489187 -0.000076 -0.001717 10 H 0.003584 -0.014395 -0.000076 0.489439 -0.001720 11 H -0.000082 0.324404 -0.001717 -0.001720 0.488576 Mulliken atomic charges: 1 1 N -0.026180 2 C -0.301809 3 C -0.302140 4 C -0.180146 5 H 0.235829 6 C -0.179760 7 H 0.236385 8 C -0.168825 9 H 0.226716 10 H 0.226605 11 H 0.233326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.026180 2 C -0.065980 3 C -0.065755 4 C 0.046570 5 H 0.000000 6 C 0.046845 7 H 0.000000 8 C 0.064500 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0028 Y= 2.6776 Z= 0.0001 Tot= 2.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4015 YY= -36.8115 ZZ= -38.2001 XY= 0.0092 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0695 YY= -2.3405 ZZ= -3.7290 XY= 0.0092 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0088 YYY= 19.1877 ZZZ= 0.0002 XYY= -0.0143 XXY= -1.9688 XXZ= 0.0008 XZZ= 0.0059 YZZ= -1.3329 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4859 YYYY= -286.1954 ZZZZ= -42.0104 XXXY= 0.0147 XXXZ= -0.0002 YYYX= 0.0399 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6926 XXZZ= -59.4362 YYZZ= -57.7481 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0030 N-N= 2.038673076626D+02 E-N=-9.836033332951D+02 KE= 2.466900313570D+02 Exact polarizability: 67.198 0.003 62.086 0.000 0.000 23.026 Approx polarizability: 110.553 0.023 106.617 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:45:20 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 Tue Jul 29 01:45:35 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//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 203.8894668449 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 Tue Jul 29 01:45:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:45:58 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:46:09 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:46:20 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239418726923 DIIS: error= 4.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239418726923 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= -248.239419316585 Delta-E= -0.000000589662 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419316585 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= -248.239419312533 Delta-E= 0.000000004051 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419316585 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 0.504D+00 0.518D+00 Coeff: -0.224D-01 0.504D+00 0.518D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.18D-04 DE= 4.05D-09 OVMax= 1.53D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419440987 Delta-E= -0.000000128454 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419440987 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-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 0.264D+00 0.306D+00 0.449D+00 Coeff: -0.184D-01 0.264D+00 0.306D+00 0.449D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.36D-05 DE=-1.28D-07 OVMax= 3.62D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419444794 Delta-E= -0.000000003808 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419444794 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: -0.388D-02 0.146D-01 0.438D-01 0.179D+00 0.766D+00 Coeff: -0.388D-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=4.17D-06 DE=-3.81D-09 OVMax= 1.18D-05 Cycle 6 Pass 1 IDiag 1: E= -248.239419444984 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419444984 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-03-0.834D-02 0.623D-02 0.809D-01 0.456D+00 0.466D+00 Coeff: -0.941D-03-0.834D-02 0.623D-02 0.809D-01 0.456D+00 0.466D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.17D-06 DE=-1.90D-10 OVMax= 4.66D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419445028 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419445028 IErMin= 7 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.612D-02-0.696D-02-0.365D-03 0.256D-01 0.204D+00 Coeff-Com: 0.784D+00 Coeff: 0.352D-03-0.612D-02-0.696D-02-0.365D-03 0.256D-01 0.204D+00 Coeff: 0.784D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.57D-07 DE=-4.34D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419445032 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419445032 IErMin= 8 ErrMin= 3.41D-08 ErrMax= 3.41D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.215D-02-0.330D-02-0.430D-02-0.133D-01 0.695D-01 Coeff-Com: 0.326D+00 0.627D+00 Coeff: 0.199D-03-0.215D-02-0.330D-02-0.430D-02-0.133D-01 0.695D-01 Coeff: 0.326D+00 0.627D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.08D-09 MaxDP=1.21D-07 DE=-4.21D-12 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -248.239419445 A.U. after 8 cycles Convg = 0.9080D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466917738521D+02 PE=-9.836484496504D+02 EE= 2.848277895083D+02 Leave Link 502 at Tue Jul 29 01:46:36 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//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 Tue Jul 29 01:46:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=1.20D-01 Max=2.32D+00 LinEq1: Iter= 3 NonCon= 21 RMS=1.37D-01 Max=3.09D+00 LinEq1: Iter= 4 NonCon= 21 RMS=3.35D-02 Max=5.13D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.52D-02 Max=3.88D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.57D-03 Max=6.23D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.39D-03 Max=2.98D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.82D-03 Max=4.26D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.76D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.38D-04 Max=4.48D-03 LinEq1: Iter= 12 NonCon= 21 RMS=9.75D-05 Max=1.91D-03 LinEq1: Iter= 13 NonCon= 21 RMS=5.30D-05 Max=9.64D-04 LinEq1: Iter= 14 NonCon= 20 RMS=9.98D-06 Max=1.83D-04 LinEq1: Iter= 15 NonCon= 13 RMS=2.84D-06 Max=5.09D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.49D-07 Max=1.50D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.56D-07 Max=3.97D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.88D-08 Max=3.19D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.44D-09 Max=5.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671905D+02 2 0.625952D-03 0.620859D+02 3 -0.163508D-04 0.106118D-03 0.230269D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687585D+02 2 0.592754D-03 0.634881D+02 3 -0.128651D-04 0.121783D-03 0.232804D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696836D+02 2 0.570161D-03 0.643104D+02 3 -0.105019D-04 0.132144D-03 0.234328D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710698D+02 2 0.531217D-03 0.655345D+02 3 -0.644289D-05 0.149558D-03 0.236679D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755459D+02 2 0.345207D-03 0.694070D+02 3 0.131713D-04 0.229376D-03 0.245475D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789142D+02 2 0.107604D-03 0.722155D+02 3 0.414841D-04 0.337840D-03 0.255256D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827073D+02 2 -0.331312D-03 0.752307D+02 3 0.122858D-03 0.633871D-03 0.279173D+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 0.671905D+02 0.625952D-03-0.163508D-04 2 0.625952D-03 0.620859D+02 0.106118D-03 3-0.163508D-04 0.106118D-03 0.230269D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687585D+02 0.592754D-03-0.128651D-04 2 0.592754D-03 0.634881D+02 0.121783D-03 3-0.128651D-04 0.121783D-03 0.232804D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696836D+02 0.570161D-03-0.105019D-04 2 0.570161D-03 0.643104D+02 0.132144D-03 3-0.105019D-04 0.132144D-03 0.234328D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710698D+02 0.531217D-03-0.644289D-05 2 0.531217D-03 0.655345D+02 0.149558D-03 3-0.644289D-05 0.149558D-03 0.236679D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755459D+02 0.345207D-03 0.131713D-04 2 0.345207D-03 0.694070D+02 0.229376D-03 3 0.131713D-04 0.229376D-03 0.245475D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789142D+02 0.107604D-03 0.414841D-04 2 0.107604D-03 0.722155D+02 0.337840D-03 3 0.414841D-04 0.337840D-03 0.255256D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827073D+02-0.331312D-03 0.122858D-03 2-0.331312D-03 0.752307D+02 0.633871D-03 3 0.122858D-03 0.633871D-03 0.279173D+02 Leave Link 1002 at Tue Jul 29 01:47:55 2008, MaxMem= 1009254400 cpu: 227.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33830 -10.23614 -10.23609 -10.22470 -10.21580 Alpha occ. eigenvalues -- -10.21574 -0.95209 -0.81306 -0.77181 -0.63793 Alpha occ. eigenvalues -- -0.63639 -0.53602 -0.48699 -0.48094 -0.44168 Alpha occ. eigenvalues -- -0.41210 -0.40107 -0.37443 -0.29396 -0.27360 Alpha occ. eigenvalues -- -0.25069 Alpha virt. eigenvalues -- -0.03712 -0.02588 0.11973 0.13655 0.14355 Alpha virt. eigenvalues -- 0.14807 0.17341 0.17592 0.21017 0.23339 Alpha virt. eigenvalues -- 0.26753 0.26799 0.28952 0.31173 0.34549 Alpha virt. eigenvalues -- 0.35215 0.36111 0.37812 0.40551 0.41506 Alpha virt. eigenvalues -- 0.43775 0.43795 0.45245 0.48561 0.50349 Alpha virt. eigenvalues -- 0.56594 0.61645 0.64008 0.66330 0.66998 Alpha virt. eigenvalues -- 0.70513 0.71333 0.90011 1.05007 1.06400 Alpha virt. eigenvalues -- 1.07308 1.09282 1.14271 1.18955 1.20946 Alpha virt. eigenvalues -- 1.36758 1.44154 1.66476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.165123 0.522404 0.522426 -0.044012 -0.033033 -0.043981 2 C 0.522404 5.408150 -0.228678 0.400229 0.335349 -0.039987 3 C 0.522426 -0.228678 5.407901 -0.040079 0.008789 0.400500 4 C -0.044012 0.400229 -0.040079 5.168199 -0.061145 -0.052716 5 H -0.033033 0.335349 0.008789 -0.061145 0.507989 -0.002107 6 C -0.043981 -0.039987 0.400500 -0.052716 -0.002107 5.167503 7 H -0.033168 0.008803 0.335386 -0.002108 0.000041 -0.061098 8 C -0.036574 -0.097993 -0.098082 0.533473 0.004766 0.533199 9 H 0.003457 -0.011755 0.001728 0.298373 0.003575 0.004885 10 H 0.003458 0.001723 -0.011722 0.004887 0.000006 0.298428 11 H -0.000296 0.003751 0.003747 -0.024958 -0.000082 -0.024936 7 8 9 10 11 1 N -0.033168 -0.036574 0.003457 0.003458 -0.000296 2 C 0.008803 -0.097993 -0.011755 0.001723 0.003751 3 C 0.335386 -0.098082 0.001728 -0.011722 0.003747 4 C -0.002108 0.533473 0.298373 0.004887 -0.024958 5 H 0.000041 0.004766 0.003575 0.000006 -0.000082 6 C -0.061098 0.533199 0.004885 0.298428 -0.024936 7 H 0.508178 0.004770 0.000006 0.003553 -0.000083 8 C 0.004770 5.029694 -0.014358 -0.014409 0.324398 9 H 0.000006 -0.014358 0.489156 -0.000076 -0.001720 10 H 0.003553 -0.014409 -0.000076 0.489074 -0.001721 11 H -0.000083 0.324398 -0.001720 -0.001721 0.488567 Mulliken atomic charges: 1 1 N -0.025805 2 C -0.301996 3 C -0.301916 4 C -0.180142 5 H 0.235852 6 C -0.179689 7 H 0.235719 8 C -0.168884 9 H 0.226728 10 H 0.226800 11 H 0.233332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025805 2 C -0.066144 3 C -0.066197 4 C 0.046586 5 H 0.000000 6 C 0.047111 7 H 0.000000 8 C 0.064448 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 2.6789 Z= 0.0001 Tot= 2.6789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4088 YY= -36.8115 ZZ= -38.1982 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0641 YY= -2.3386 ZZ= -3.7254 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0107 YYY= 19.1711 ZZZ= 0.0002 XYY= -0.0121 XXY= -1.9577 XXZ= 0.0008 XZZ= 0.0002 YZZ= -1.3373 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4722 YYYY= -286.1394 ZZZZ= -42.0041 XXXY= 0.0001 XXXZ= -0.0002 YYYX= 0.0395 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6868 XXZZ= -59.4262 YYZZ= -57.7394 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0017 N-N= 2.038894668449D+02 E-N=-9.836484543329D+02 KE= 2.466917738521D+02 Exact polarizability: 67.191 0.001 62.086 0.000 0.000 23.027 Approx polarizability: 110.498 -0.006 106.603 0.000 0.000 29.074 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:48:06 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:48:17 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8755656309 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 Tue Jul 29 01:48:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:48:39 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:48:50 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:49:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419605403 DIIS: error= 4.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419605403 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.34D-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=2.87D-05 MaxDP=2.65D-04 OVMax= 4.14D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420195258 Delta-E= -0.000000589855 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420195258 IErMin= 1 ErrMin= 4.37D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 3.34D-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= 0.213 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.94D-04 DE=-5.90D-07 OVMax= 2.70D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420190792 Delta-E= 0.000000004466 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420195258 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= 4.47D-09 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420319279 Delta-E= -0.000000128487 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420319279 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=-1.28D-07 OVMax= 3.59D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420323041 Delta-E= -0.000000003762 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420323041 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 0.144D-01 0.436D-01 0.180D+00 0.766D+00 Coeff: -0.386D-02 0.144D-01 0.436D-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= -248.239420323231 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420323231 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-03-0.832D-02 0.624D-02 0.814D-01 0.455D+00 0.467D+00 Coeff: -0.939D-03-0.832D-02 0.624D-02 0.814D-01 0.455D+00 0.467D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.16D-06 DE=-1.91D-10 OVMax= 4.64D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420323274 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420323274 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.611D-02-0.697D-02-0.455D-03 0.249D-01 0.205D+00 Coeff-Com: 0.783D+00 Coeff: 0.354D-03-0.611D-02-0.697D-02-0.455D-03 0.249D-01 0.205D+00 Coeff: 0.783D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.58D-07 DE=-4.33D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239420323279 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420323279 IErMin= 8 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.214D-02-0.328D-02-0.433D-02-0.133D-01 0.699D-01 Coeff-Com: 0.323D+00 0.630D+00 Coeff: 0.198D-03-0.214D-02-0.328D-02-0.433D-02-0.133D-01 0.699D-01 Coeff: 0.323D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.99D-09 MaxDP=1.19D-07 DE=-4.38D-12 OVMax= 2.34D-07 SCF Done: E(RB+HF-LYP) = -248.239420323 A.U. after 8 cycles Convg = 0.8994D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906222144D+02 PE=-9.836196991099D+02 EE= 2.848140909413D+02 Leave Link 502 at Tue Jul 29 01:49:17 2008, MaxMem= 1009254400 cpu: 19.0 (Enter /share/apps//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 Tue Jul 29 01:49:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.96D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.15D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.75D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.91D-03 Max=8.21D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.43D-03 Max=3.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.79D-04 Max=7.11D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.31D-04 Max=4.40D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.51D-05 Max=9.53D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.49D-05 Max=5.85D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.11D-05 Max=2.25D-04 LinEq1: Iter= 15 NonCon= 13 RMS=3.12D-06 Max=5.09D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.68D-07 Max=1.62D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.68D-07 Max=4.37D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.78D-08 Max=3.20D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.99D-09 Max=5.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672030D+02 2 0.365716D-02 0.620853D+02 3 -0.160257D-04 0.107994D-03 0.230224D+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 0.383510D-02 0.634890D+02 3 -0.125858D-04 0.123780D-03 0.232757D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696979D+02 2 0.394984D-02 0.643122D+02 3 -0.102520D-04 0.134214D-03 0.234279D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710852D+02 2 0.413723D-02 0.655379D+02 3 -0.623993D-05 0.151739D-03 0.236626D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755651D+02 2 0.490247D-02 0.694166D+02 3 0.132200D-04 0.231898D-03 0.245408D+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 0.569846D-02 0.722309D+02 3 0.414945D-04 0.340505D-03 0.255173D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827337D+02 2 0.692201D-02 0.752537D+02 3 0.123469D-03 0.636372D-03 0.279089D+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 0.672030D+02 0.365716D-02-0.160257D-04 2 0.365716D-02 0.620853D+02 0.107994D-03 3-0.160257D-04 0.107994D-03 0.230224D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687721D+02 0.383510D-02-0.125858D-04 2 0.383510D-02 0.634890D+02 0.123780D-03 3-0.125858D-04 0.123780D-03 0.232757D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696979D+02 0.394984D-02-0.102520D-04 2 0.394984D-02 0.643122D+02 0.134214D-03 3-0.102520D-04 0.134214D-03 0.234279D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710852D+02 0.413723D-02-0.623993D-05 2 0.413723D-02 0.655379D+02 0.151739D-03 3-0.623993D-05 0.151739D-03 0.236626D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755651D+02 0.490247D-02 0.132200D-04 2 0.490247D-02 0.694166D+02 0.231898D-03 3 0.132200D-04 0.231898D-03 0.245408D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789366D+02 0.569846D-02 0.414945D-04 2 0.569846D-02 0.722309D+02 0.340505D-03 3 0.414945D-04 0.340505D-03 0.255173D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827337D+02 0.692201D-02 0.123469D-03 2 0.692201D-02 0.752537D+02 0.636372D-03 3 0.123469D-03 0.636372D-03 0.279089D+02 Leave Link 1002 at Tue Jul 29 01:50:36 2008, MaxMem= 1009254400 cpu: 228.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33823 -10.23617 -10.23614 -10.22467 -10.21583 Alpha occ. eigenvalues -- -10.21579 -0.95219 -0.81302 -0.77166 -0.63808 Alpha occ. eigenvalues -- -0.63623 -0.53600 -0.48698 -0.48107 -0.44160 Alpha occ. eigenvalues -- -0.41210 -0.40105 -0.37466 -0.29405 -0.27342 Alpha occ. eigenvalues -- -0.25052 Alpha virt. eigenvalues -- -0.03698 -0.02608 0.11966 0.13661 0.14359 Alpha virt. eigenvalues -- 0.14802 0.17342 0.17602 0.21020 0.23349 Alpha virt. eigenvalues -- 0.26754 0.26812 0.28956 0.31165 0.34557 Alpha virt. eigenvalues -- 0.35211 0.36085 0.37816 0.40552 0.41500 Alpha virt. eigenvalues -- 0.43794 0.43833 0.45201 0.48561 0.50334 Alpha virt. eigenvalues -- 0.56580 0.61622 0.63977 0.66332 0.67003 Alpha virt. eigenvalues -- 0.70488 0.71340 0.90014 1.05013 1.06390 Alpha virt. eigenvalues -- 1.07306 1.09284 1.14282 1.18984 1.20947 Alpha virt. eigenvalues -- 1.36768 1.44135 1.66461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164098 0.522615 0.522584 -0.044141 -0.032992 -0.044202 2 C 0.522615 5.407906 -0.228971 0.400596 0.335319 -0.040034 3 C 0.522584 -0.228971 5.408138 -0.040005 0.008786 0.400482 4 C -0.044141 0.400596 -0.040005 5.168235 -0.061188 -0.052651 5 H -0.032992 0.335319 0.008786 -0.061188 0.508051 -0.002108 6 C -0.044202 -0.040034 0.400482 -0.052651 -0.002108 5.168602 7 H -0.032885 0.008775 0.335282 -0.002107 0.000041 -0.061190 8 C -0.036410 -0.097980 -0.097882 0.533090 0.004769 0.533249 9 H 0.003460 -0.011755 0.001724 0.298360 0.003576 0.004887 10 H 0.003462 0.001727 -0.011777 0.004885 0.000006 0.298291 11 H -0.000299 0.003754 0.003754 -0.024960 -0.000082 -0.024975 7 8 9 10 11 1 N -0.032885 -0.036410 0.003460 0.003462 -0.000299 2 C 0.008775 -0.097980 -0.011755 0.001727 0.003754 3 C 0.335282 -0.097882 0.001724 -0.011777 0.003754 4 C -0.002107 0.533090 0.298360 0.004885 -0.024960 5 H 0.000041 0.004769 0.003576 0.000006 -0.000082 6 C -0.061190 0.533249 0.004887 0.298291 -0.024975 7 H 0.507740 0.004761 0.000006 0.003594 -0.000082 8 C 0.004761 5.029430 -0.014363 -0.014333 0.324425 9 H 0.000006 -0.014363 0.489177 -0.000076 -0.001719 10 H 0.003594 -0.014333 -0.000076 0.489307 -0.001719 11 H -0.000082 0.324425 -0.001719 -0.001719 0.488576 Mulliken atomic charges: 1 1 N -0.025290 2 C -0.301951 3 C -0.302116 4 C -0.180113 5 H 0.235822 6 C -0.180350 7 H 0.236065 8 C -0.168755 9 H 0.226725 10 H 0.226633 11 H 0.233329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025290 2 C -0.066128 3 C -0.066051 4 C 0.046612 5 H 0.000000 6 C 0.046283 7 H 0.000000 8 C 0.064574 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= 2.6768 Z= 0.0001 Tot= 2.6768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4060 YY= -36.8109 ZZ= -38.1996 XY= 0.0086 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0662 YY= -2.3387 ZZ= -3.7275 XY= 0.0086 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 19.1992 ZZZ= 0.0002 XYY= -0.0153 XXY= -1.9553 XXZ= 0.0008 XZZ= 0.0011 YZZ= -1.3312 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4415 YYYY= -286.2426 ZZZZ= -42.0103 XXXY= -0.0071 XXXZ= -0.0002 YYYX= 0.0282 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6965 XXZZ= -59.4281 YYZZ= -57.7528 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0029 N-N= 2.038755656309D+02 E-N=-9.836196944427D+02 KE= 2.466906222144D+02 Exact polarizability: 67.203 0.004 62.085 0.000 0.000 23.022 Approx polarizability: 110.558 0.011 106.597 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:50:48 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:50:59 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8824997008 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 Tue Jul 29 01:51:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:51:21 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:51:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:51:42 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420383812 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420383812 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= -248.239420824837 Delta-E= -0.000000441025 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420824837 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= -248.239420829532 Delta-E= -0.000000004695 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420829532 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.166D+00 0.849D+00 Coeff: -0.154D-01 0.166D+00 0.849D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.91D-06 DE=-4.70D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420829638 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420829638 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.967D-03-0.159D-01 0.853D-01 0.930D+00 Coeff: 0.967D-03-0.159D-01 0.853D-01 0.930D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=4.91D-07 DE=-1.05D-10 OVMax= 1.21D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420829641 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420829641 IErMin= 5 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-03-0.125D-01 0.253D-01 0.467D+00 0.519D+00 Coeff: 0.873D-03-0.125D-01 0.253D-01 0.467D+00 0.519D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=2.77D-07 DE=-2.96D-12 OVMax= 5.28D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420829641 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420829641 IErMin= 6 ErrMin= 4.97D-08 ErrMax= 4.97D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 5.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03-0.395D-02-0.802D-02 0.319D-01 0.337D+00 0.642D+00 Coeff: 0.318D-03-0.395D-02-0.802D-02 0.319D-01 0.337D+00 0.642D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=8.83D-08 DE=-8.53D-13 OVMax= 1.68D-07 SCF Done: E(RB+HF-LYP) = -248.239420830 A.U. after 6 cycles Convg = 0.8024D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911921890D+02 PE=-9.836340380437D+02 EE= 2.848209253243D+02 Leave Link 502 at Tue Jul 29 01:51:57 2008, MaxMem= 1009254400 cpu: 14.7 (Enter /share/apps//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 Tue Jul 29 01:52:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.81D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.71D-03 Max=4.40D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.22D-03 Max=5.86D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.30D-03 Max=2.97D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.58D-04 Max=2.32D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.67D-05 Max=9.00D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.00D-05 Max=7.90D-04 LinEq1: Iter= 14 NonCon= 21 RMS=2.19D-05 Max=7.08D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.24D-06 Max=8.09D-05 LinEq1: Iter= 16 NonCon= 10 RMS=6.30D-07 Max=9.68D-06 LinEq1: Iter= 17 NonCon= 8 RMS=8.13D-08 Max=1.52D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.69D-08 Max=5.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.07D-09 Max=8.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.215318D-02 0.620856D+02 3 -0.517593D-02 -0.617609D-02 0.230247D+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 0.222707D-02 0.634886D+02 3 -0.550856D-02 -0.662706D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.227417D-02 0.643113D+02 3 -0.571418D-02 -0.690903D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.235014D-02 0.655362D+02 3 -0.603740D-02 -0.735770D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.264731D-02 0.694118D+02 3 -0.725715D-02 -0.912201D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.293462D-02 0.722232D+02 3 -0.851882D-02 -0.110835D-01 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.333997D-02 0.752422D+02 3 -0.111540D-01 -0.155668D-01 0.279132D+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 0.671968D+02 0.215318D-02-0.517593D-02 2 0.215318D-02 0.620856D+02-0.617609D-02 3-0.517593D-02-0.617609D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.222707D-02-0.550856D-02 2 0.222707D-02 0.634886D+02-0.662706D-02 3-0.550856D-02-0.662706D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.227417D-02-0.571418D-02 2 0.227417D-02 0.643113D+02-0.690903D-02 3-0.571418D-02-0.690903D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.235014D-02-0.603740D-02 2 0.235014D-02 0.655362D+02-0.735770D-02 3-0.603740D-02-0.735770D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.264731D-02-0.725715D-02 2 0.264731D-02 0.694118D+02-0.912201D-02 3-0.725715D-02-0.912201D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.293462D-02-0.851882D-02 2 0.293462D-02 0.722232D+02-0.110835D-01 3-0.851882D-02-0.110835D-01 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.333997D-02-0.111540D-01 2 0.333997D-02 0.752422D+02-0.155668D-01 3-0.111540D-01-0.155668D-01 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:53:17 2008, MaxMem= 1009254400 cpu: 230.1 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164611 0.522510 0.522505 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408026 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522505 -0.228824 5.408016 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508021 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168052 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507960 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489191 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302014 4 C -0.180127 5 H 0.235837 6 C -0.180020 7 H 0.235891 8 C -0.168819 9 H 0.226726 10 H 0.226716 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046696 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0002 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0013 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7265 XY= 0.0048 XZ= 0.0013 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0174 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0074 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0058 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= 0.0258 YYYX= 0.0339 YYYZ= 0.0140 ZZZX= 0.0211 ZZZY= 0.0132 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0072 YYXZ= 0.0087 ZZXY= -0.0006 N-N= 2.038824997008D+02 E-N=-9.836340383732D+02 KE= 2.466911921890D+02 Exact polarizability: 67.197 0.002 62.086 -0.005 -0.006 23.025 Approx polarizability: 110.528 0.003 106.600 -0.015 -0.013 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:53:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:53:39 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8824982601 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 Tue Jul 29 01:53:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:54:01 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:54:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:54:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420333482 DIIS: error= 3.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420333482 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= -248.239420774506 Delta-E= -0.000000441024 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420774506 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= -248.239420779203 Delta-E= -0.000000004697 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420779203 IErMin= 3 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 4.72D-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=2.91D-06 DE=-4.70D-09 OVMax= 7.32D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420779307 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420779307 IErMin= 4 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-03-0.149D-01 0.899D-01 0.924D+00 Coeff: 0.876D-03-0.149D-01 0.899D-01 0.924D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=4.88D-07 DE=-1.04D-10 OVMax= 1.20D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420779311 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420779311 IErMin= 5 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 7.51D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-03-0.131D-01 0.292D-01 0.509D+00 0.474D+00 Coeff: 0.913D-03-0.131D-01 0.292D-01 0.509D+00 0.474D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=3.17D-07 DE=-3.52D-12 OVMax= 5.90D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420779312 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420779312 IErMin= 6 ErrMin= 4.33D-08 ErrMax= 4.33D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 7.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.404D-02-0.778D-02 0.355D-01 0.276D+00 0.700D+00 Coeff: 0.324D-03-0.404D-02-0.778D-02 0.355D-01 0.276D+00 0.700D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=8.19D-08 DE=-1.08D-12 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -248.239420779 A.U. after 6 cycles Convg = 0.7788D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911919532D+02 PE=-9.836340350257D+02 EE= 2.848209240330D+02 Leave Link 502 at Tue Jul 29 01:54:38 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//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 Tue Jul 29 01:54:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.87D-03 Max=7.30D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.81D-03 Max=4.94D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.29D-03 Max=6.15D-02 LinEq1: Iter= 10 NonCon= 21 RMS=1.35D-03 Max=2.80D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.59D-04 Max=2.33D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.75D-05 Max=9.14D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.17D-05 Max=8.83D-04 LinEq1: Iter= 14 NonCon= 21 RMS=2.41D-05 Max=7.40D-04 LinEq1: Iter= 15 NonCon= 17 RMS=5.30D-06 Max=8.29D-05 LinEq1: Iter= 16 NonCon= 10 RMS=6.31D-07 Max=9.70D-06 LinEq1: Iter= 17 NonCon= 8 RMS=8.27D-08 Max=1.53D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.77D-08 Max=5.87D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.19D-09 Max=8.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.215559D-02 0.620856D+02 3 0.514356D-02 0.639020D-02 0.230247D+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 0.222960D-02 0.634886D+02 3 0.548311D-02 0.687263D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.227678D-02 0.643113D+02 3 0.569343D-02 0.717538D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.235286D-02 0.655362D+02 3 0.602472D-02 0.765900D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.265049D-02 0.694118D+02 3 0.728354D-02 0.958329D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.293828D-02 0.722232D+02 3 0.860180D-02 0.117619D-01 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.334462D-02 0.752422D+02 3 0.114003D-01 0.168371D-01 0.279132D+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 0.671968D+02 0.215559D-02 0.514356D-02 2 0.215559D-02 0.620856D+02 0.639020D-02 3 0.514356D-02 0.639020D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.222960D-02 0.548311D-02 2 0.222960D-02 0.634886D+02 0.687263D-02 3 0.548311D-02 0.687263D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.227678D-02 0.569343D-02 2 0.227678D-02 0.643113D+02 0.717538D-02 3 0.569343D-02 0.717538D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.235286D-02 0.602472D-02 2 0.235286D-02 0.655362D+02 0.765900D-02 3 0.602472D-02 0.765900D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.265049D-02 0.728354D-02 2 0.265049D-02 0.694118D+02 0.958329D-02 3 0.728354D-02 0.958329D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.293828D-02 0.860180D-02 2 0.293828D-02 0.722232D+02 0.117619D-01 3 0.860180D-02 0.117619D-01 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.334462D-02 0.114003D-01 2 0.334462D-02 0.752422D+02 0.168371D-01 3 0.114003D-01 0.168371D-01 0.279132D+02 Leave Link 1002 at Tue Jul 29 01:55:57 2008, MaxMem= 1009254400 cpu: 227.0 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06395 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164611 0.522510 0.522505 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408026 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522505 -0.228824 5.408016 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508021 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168052 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507961 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489191 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302014 4 C -0.180127 5 H 0.235837 6 C -0.180020 7 H 0.235891 8 C -0.168819 9 H 0.226726 10 H 0.226716 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046696 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0005 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0014 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7265 XY= 0.0048 XZ= -0.0014 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0179 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0090 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0063 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0073 XXXY= -0.0035 XXXZ= -0.0262 YYYX= 0.0339 YYYZ= -0.0133 ZZZX= -0.0212 ZZZY= -0.0132 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0072 YYXZ= -0.0089 ZZXY= -0.0006 N-N= 2.038824982601D+02 E-N=-9.836340352665D+02 KE= 2.466911919532D+02 Exact polarizability: 67.197 0.002 62.086 0.005 0.006 23.025 Approx polarizability: 110.528 0.003 106.600 0.015 0.014 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:56:08 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:56:19 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8684637526 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 Tue Jul 29 01:56:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:56:41 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:56:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 01:57:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419172846 DIIS: error= 3.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419172846 IErMin= 1 ErrMin= 3.17D-05 ErrMax= 3.17D-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= -248.239419591060 Delta-E= -0.000000418214 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419591060 IErMin= 1 ErrMin= 3.17D-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= 0.213 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.83D-04 DE=-4.18D-07 OVMax= 2.43D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419574566 Delta-E= 0.000000016494 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419591060 IErMin= 1 ErrMin= 3.17D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 4.44D-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= -248.239419638739 Delta-E= -0.000000064173 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419638739 IErMin= 4 ErrMin= 9.12D-06 ErrMax= 9.12D-06 EMaxC= 1.00D-01 BMatC= 2.84D-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=1.08D-06 MaxDP=1.81D-05 DE=-6.42D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419641716 Delta-E= -0.000000002977 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419641716 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 9.18D-11 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.361D-01 0.576D-01 0.169D+00 0.741D+00 Coeff: -0.381D-02 0.361D-01 0.576D-01 0.169D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.43D-06 DE=-2.98D-09 OVMax= 3.98D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419641812 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419641812 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 9.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-03-0.198D-02 0.860D-02 0.532D-01 0.335D+00 0.606D+00 Coeff: -0.831D-03-0.198D-02 0.860D-02 0.532D-01 0.335D+00 0.606D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=9.44D-07 DE=-9.60D-11 OVMax= 1.32D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419641821 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419641821 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 7.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-04-0.415D-02-0.142D-02 0.749D-02 0.723D-01 0.241D+00 Coeff-Com: 0.685D+00 Coeff: 0.349D-04-0.415D-02-0.142D-02 0.749D-02 0.723D-01 0.241D+00 Coeff: 0.685D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.55D-07 DE=-9.21D-12 OVMax= 5.56D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419641823 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419641823 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 5.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.215D-02-0.212D-02-0.391D-02-0.100D-01 0.465D-01 Coeff-Com: 0.399D+00 0.572D+00 Coeff: 0.131D-03-0.215D-02-0.212D-02-0.391D-02-0.100D-01 0.465D-01 Coeff: 0.399D+00 0.572D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=1.30D-07 DE=-1.82D-12 OVMax= 2.77D-07 SCF Done: E(RB+HF-LYP) = -248.239419642 A.U. after 8 cycles Convg = 0.8398D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466902242826D+02 PE=-9.836051986529D+02 EE= 2.848070909760D+02 Leave Link 502 at Tue Jul 29 01:57:19 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 01:57:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.53D-02 Max=3.90D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.32D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=2.00D-03 Max=4.12D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.29D-03 Max=3.66D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.11D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.31D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.02D-05 Max=9.94D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.89D-05 Max=9.56D-04 LinEq1: Iter= 14 NonCon= 20 RMS=9.60D-06 Max=1.71D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.71D-06 Max=4.98D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.52D-07 Max=1.48D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.51D-07 Max=3.68D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.55D-08 Max=3.01D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.06D-09 Max=4.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671988D+02 2 0.595798D-02 0.620897D+02 3 -0.162014D-04 0.106748D-03 0.230219D+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 0.627989D-02 0.634932D+02 3 -0.127085D-04 0.122454D-03 0.232752D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696936D+02 2 0.648326D-02 0.643162D+02 3 -0.103410D-04 0.132839D-03 0.234275D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710810D+02 2 0.680878D-02 0.655417D+02 3 -0.627593D-05 0.150293D-03 0.236623D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755609D+02 2 0.806390D-02 0.694190D+02 3 0.133468D-04 0.230263D-03 0.245409D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789328D+02 2 0.926930D-02 0.722318D+02 3 0.416210D-04 0.338893D-03 0.255180D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827303D+02 2 0.109798D-01 0.752525D+02 3 0.122712D-03 0.635584D-03 0.279102D+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 0.671988D+02 0.595798D-02-0.162014D-04 2 0.595798D-02 0.620897D+02 0.106748D-03 3-0.162014D-04 0.106748D-03 0.230219D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687679D+02 0.627989D-02-0.127085D-04 2 0.627989D-02 0.634932D+02 0.122454D-03 3-0.127085D-04 0.122454D-03 0.232752D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696936D+02 0.648326D-02-0.103410D-04 2 0.648326D-02 0.643162D+02 0.132839D-03 3-0.103410D-04 0.132839D-03 0.234275D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710810D+02 0.680878D-02-0.627593D-05 2 0.680878D-02 0.655417D+02 0.150293D-03 3-0.627593D-05 0.150293D-03 0.236623D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755609D+02 0.806390D-02 0.133468D-04 2 0.806390D-02 0.694190D+02 0.230263D-03 3 0.133468D-04 0.230263D-03 0.245409D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789328D+02 0.926930D-02 0.416210D-04 2 0.926930D-02 0.722318D+02 0.338893D-03 3 0.416210D-04 0.338893D-03 0.255180D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827303D+02 0.109798D-01 0.122712D-03 2 0.109798D-01 0.752525D+02 0.635584D-03 3 0.122712D-03 0.635584D-03 0.279102D+02 Leave Link 1002 at Tue Jul 29 01:58:38 2008, MaxMem= 1009254400 cpu: 226.5 (Enter /share/apps//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 -10.22474 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95211 -0.81293 -0.77174 -0.63802 Alpha occ. eigenvalues -- -0.63631 -0.53598 -0.48694 -0.48112 -0.44171 Alpha occ. eigenvalues -- -0.41203 -0.40102 -0.37456 -0.29394 -0.27352 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03709 -0.02599 0.11963 0.13661 0.14361 Alpha virt. eigenvalues -- 0.14802 0.17342 0.17604 0.21020 0.23342 Alpha virt. eigenvalues -- 0.26765 0.26805 0.28957 0.31174 0.34554 Alpha virt. eigenvalues -- 0.35215 0.36092 0.37809 0.40537 0.41503 Alpha virt. eigenvalues -- 0.43789 0.43801 0.45228 0.48550 0.50330 Alpha virt. eigenvalues -- 0.56561 0.61621 0.63976 0.66333 0.66988 Alpha virt. eigenvalues -- 0.70497 0.71335 0.90016 1.05016 1.06404 Alpha virt. eigenvalues -- 1.07301 1.09255 1.14303 1.18992 1.20948 Alpha virt. eigenvalues -- 1.36774 1.44134 1.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164514 0.522459 0.522538 -0.043984 -0.033020 -0.044093 2 C 0.522459 5.407734 -0.228819 0.400333 0.335399 -0.039894 3 C 0.522538 -0.228819 5.408058 -0.040102 0.008803 0.400377 4 C -0.043984 0.400333 -0.040102 5.169246 -0.061264 -0.052673 5 H -0.033020 0.335399 0.008803 -0.061264 0.508126 -0.002112 6 C -0.044093 -0.039894 0.400377 -0.052673 -0.002112 5.167929 7 H -0.033022 0.008788 0.335330 -0.002102 0.000041 -0.061146 8 C -0.036474 -0.098100 -0.097906 0.533070 0.004780 0.533218 9 H 0.003447 -0.011707 0.001724 0.298478 0.003587 0.004874 10 H 0.003460 0.001716 -0.011769 0.004891 0.000006 0.298368 11 H -0.000296 0.003758 0.003755 -0.025012 -0.000082 -0.024909 7 8 9 10 11 1 N -0.033022 -0.036474 0.003447 0.003460 -0.000296 2 C 0.008788 -0.098100 -0.011707 0.001716 0.003758 3 C 0.335330 -0.097906 0.001724 -0.011769 0.003755 4 C -0.002102 0.533070 0.298478 0.004891 -0.025012 5 H 0.000041 0.004780 0.003587 0.000006 -0.000082 6 C -0.061146 0.533218 0.004874 0.298368 -0.024909 7 H 0.507958 0.004764 0.000006 0.003577 -0.000082 8 C 0.004764 5.029669 -0.014301 -0.014358 0.324404 9 H 0.000006 -0.014301 0.488468 -0.000076 -0.001704 10 H 0.003577 -0.014358 -0.000076 0.489189 -0.001718 11 H -0.000082 0.324404 -0.001704 -0.001718 0.488657 Mulliken atomic charges: 1 1 N -0.025529 2 C -0.301666 3 C -0.301989 4 C -0.180881 5 H 0.235735 6 C -0.179940 7 H 0.235888 8 C -0.168766 9 H 0.227203 10 H 0.226715 11 H 0.233230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025529 2 C -0.065931 3 C -0.066101 4 C 0.046322 5 H 0.000000 6 C 0.046775 7 H 0.000000 8 C 0.064463 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 2.6783 Z= 0.0001 Tot= 2.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4042 YY= -36.8112 ZZ= -38.2004 XY= 0.0090 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0677 YY= -2.3393 ZZ= -3.7284 XY= 0.0090 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0074 YYY= 19.1843 ZZZ= 0.0002 XYY= -0.0167 XXY= -1.9477 XXZ= 0.0008 XZZ= -0.0053 YZZ= -1.3356 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4986 YYYY= -286.1955 ZZZZ= -42.0123 XXXY= 0.0113 XXXZ= -0.0002 YYYX= 0.0401 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6973 XXZZ= -59.4384 YYZZ= -57.7482 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0023 N-N= 2.038684637526D+02 E-N=-9.836051955241D+02 KE= 2.466902242826D+02 Exact polarizability: 67.199 0.006 62.090 0.000 0.000 23.022 Approx polarizability: 110.553 0.028 106.619 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 01:58:49 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 01:59:00 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8965649415 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 Tue Jul 29 01:59:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 01:59:22 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 01:59:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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 Tue Jul 29 01:59:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419418427 DIIS: error= 3.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419418427 IErMin= 1 ErrMin= 3.17D-05 ErrMax= 3.17D-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= -248.239419836884 Delta-E= -0.000000418456 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419836884 IErMin= 1 ErrMin= 3.17D-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= -248.239419820498 Delta-E= 0.000000016386 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419836884 IErMin= 1 ErrMin= 3.17D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 5.72D-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= 1.57D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419884601 Delta-E= -0.000000064103 Rises=F Damp=F DIIS: error= 9.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419884601 IErMin= 4 ErrMin= 9.14D-06 ErrMax= 9.14D-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=-6.41D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419887594 Delta-E= -0.000000002993 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419887594 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 0.361D-01 0.576D-01 0.168D+00 0.742D+00 Coeff: -0.381D-02 0.361D-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= 3.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419887688 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419887688 IErMin= 6 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 7.54D-12 BMatP= 9.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03-0.197D-02 0.864D-02 0.532D-01 0.336D+00 0.605D+00 Coeff: -0.833D-03-0.197D-02 0.864D-02 0.532D-01 0.336D+00 0.605D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=9.50D-07 DE=-9.45D-11 OVMax= 1.32D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419887698 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419887698 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 7.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-04-0.416D-02-0.141D-02 0.757D-02 0.732D-01 0.241D+00 Coeff-Com: 0.683D+00 Coeff: 0.340D-04-0.416D-02-0.141D-02 0.757D-02 0.732D-01 0.241D+00 Coeff: 0.683D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.52D-07 DE=-9.61D-12 OVMax= 5.63D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419887699 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419887699 IErMin= 8 ErrMin= 6.40D-08 ErrMax= 6.40D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.214D-02-0.212D-02-0.390D-02-0.101D-01 0.459D-01 Coeff-Com: 0.398D+00 0.575D+00 Coeff: 0.131D-03-0.214D-02-0.212D-02-0.390D-02-0.101D-01 0.459D-01 Coeff: 0.398D+00 0.575D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=1.29D-07 DE=-1.08D-12 OVMax= 2.74D-07 SCF Done: E(RB+HF-LYP) = -248.239419888 A.U. after 8 cycles Convg = 0.8394D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466921697335D+02 PE=-9.836629373685D+02 EE= 2.848347828058D+02 Leave Link 502 at Tue Jul 29 02:00:01 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 02:00:12 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.50D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.55D-03 Max=3.85D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.94D-03 Max=3.73D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.10D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.28D-04 Max=4.41D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.04D-05 Max=7.14D-04 LinEq1: Iter= 13 NonCon= 21 RMS=2.80D-05 Max=5.20D-04 LinEq1: Iter= 14 NonCon= 20 RMS=8.41D-06 Max=1.14D-04 LinEq1: Iter= 15 NonCon= 14 RMS=2.36D-06 Max=5.86D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.52D-07 Max=1.36D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.31D-07 Max=2.59D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.59D-08 Max=2.83D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.60D-09 Max=4.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671948D+02 2 -0.166768D-02 0.620815D+02 3 -0.161753D-04 0.107365D-03 0.230274D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687628D+02 2 -0.184333D-02 0.634840D+02 3 -0.127424D-04 0.123111D-03 0.232809D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696879D+02 2 -0.195356D-02 0.643063D+02 3 -0.104127D-04 0.133520D-03 0.234332D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710742D+02 2 -0.212894D-02 0.655308D+02 3 -0.640661D-05 0.151005D-03 0.236682D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755501D+02 2 -0.279771D-02 0.694045D+02 3 0.130456D-04 0.231012D-03 0.245474D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789182D+02 2 -0.343734D-02 0.722145D+02 3 0.413603D-04 0.339454D-03 0.255249D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827109D+02 2 -0.435258D-02 0.752318D+02 3 0.123622D-03 0.634673D-03 0.279161D+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 0.671948D+02-0.166768D-02-0.161753D-04 2-0.166768D-02 0.620815D+02 0.107365D-03 3-0.161753D-04 0.107365D-03 0.230274D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687628D+02-0.184333D-02-0.127424D-04 2-0.184333D-02 0.634840D+02 0.123111D-03 3-0.127424D-04 0.123111D-03 0.232809D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696879D+02-0.195356D-02-0.104127D-04 2-0.195356D-02 0.643063D+02 0.133520D-03 3-0.104127D-04 0.133520D-03 0.234332D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710742D+02-0.212894D-02-0.640661D-05 2-0.212894D-02 0.655308D+02 0.151005D-03 3-0.640661D-05 0.151005D-03 0.236682D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755501D+02-0.279771D-02 0.130456D-04 2-0.279771D-02 0.694045D+02 0.231012D-03 3 0.130456D-04 0.231012D-03 0.245474D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789182D+02-0.343734D-02 0.413603D-04 2-0.343734D-02 0.722145D+02 0.339454D-03 3 0.413603D-04 0.339454D-03 0.255249D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827109D+02-0.435258D-02 0.123622D-03 2-0.435258D-02 0.752318D+02 0.634673D-03 3 0.123622D-03 0.634673D-03 0.279161D+02 Leave Link 1002 at Tue Jul 29 02:01:21 2008, MaxMem= 1009254400 cpu: 229.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23615 -10.23611 -10.22463 -10.21579 Alpha occ. eigenvalues -- -10.21577 -0.95217 -0.81315 -0.77172 -0.63800 Alpha occ. eigenvalues -- -0.63632 -0.53604 -0.48702 -0.48089 -0.44157 Alpha occ. eigenvalues -- -0.41218 -0.40110 -0.37454 -0.29407 -0.27350 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03700 -0.02597 0.11977 0.13654 0.14352 Alpha virt. eigenvalues -- 0.14806 0.17341 0.17591 0.21017 0.23346 Alpha virt. eigenvalues -- 0.26741 0.26807 0.28952 0.31164 0.34552 Alpha virt. eigenvalues -- 0.35211 0.36105 0.37819 0.40566 0.41503 Alpha virt. eigenvalues -- 0.43799 0.43807 0.45218 0.48572 0.50352 Alpha virt. eigenvalues -- 0.56613 0.61646 0.64008 0.66329 0.67013 Alpha virt. eigenvalues -- 0.70504 0.71338 0.90009 1.05003 1.06387 Alpha virt. eigenvalues -- 1.07314 1.09312 1.14250 1.18946 1.20945 Alpha virt. eigenvalues -- 1.36752 1.44156 1.66463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164706 0.522560 0.522473 -0.044168 -0.033005 -0.044089 2 C 0.522560 5.408321 -0.228830 0.400492 0.335269 -0.040127 3 C 0.522473 -0.228830 5.407978 -0.039982 0.008772 0.400606 4 C -0.044168 0.400492 -0.039982 5.167190 -0.061070 -0.052695 5 H -0.033005 0.335269 0.008772 -0.061070 0.507916 -0.002103 6 C -0.044089 -0.040127 0.400606 -0.052695 -0.002103 5.168174 7 H -0.033031 0.008790 0.335338 -0.002113 0.000041 -0.061143 8 C -0.036510 -0.097873 -0.098058 0.533492 0.004755 0.533230 9 H 0.003470 -0.011803 0.001728 0.298255 0.003564 0.004898 10 H 0.003460 0.001734 -0.011729 0.004881 0.000006 0.298351 11 H -0.000299 0.003747 0.003746 -0.024906 -0.000083 -0.025002 7 8 9 10 11 1 N -0.033031 -0.036510 0.003470 0.003460 -0.000299 2 C 0.008790 -0.097873 -0.011803 0.001734 0.003747 3 C 0.335338 -0.098058 0.001728 -0.011729 0.003746 4 C -0.002113 0.533492 0.298255 0.004881 -0.024906 5 H 0.000041 0.004755 0.003564 0.000006 -0.000083 6 C -0.061143 0.533230 0.004898 0.298351 -0.025002 7 H 0.507961 0.004767 0.000006 0.003571 -0.000082 8 C 0.004767 5.029457 -0.014421 -0.014384 0.324419 9 H 0.000006 -0.014421 0.489864 -0.000077 -0.001736 10 H 0.003571 -0.014384 -0.000077 0.489191 -0.001722 11 H -0.000082 0.324419 -0.001736 -0.001722 0.488486 Mulliken atomic charges: 1 1 N -0.025566 2 C -0.302280 3 C -0.302042 4 C -0.179375 5 H 0.235939 6 C -0.180099 7 H 0.235896 8 C -0.168873 9 H 0.226251 10 H 0.226718 11 H 0.233431 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025566 2 C -0.066341 3 C -0.066146 4 C 0.046877 5 H 0.000000 6 C 0.046619 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): = 442.1228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 2.6774 Z= 0.0001 Tot= 2.6774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4105 YY= -36.8111 ZZ= -38.1975 XY= 0.0007 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0625 YY= -2.3381 ZZ= -3.7245 XY= 0.0007 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0142 YYY= 19.1860 ZZZ= 0.0002 XYY= -0.0108 XXY= -1.9653 XXZ= 0.0008 XZZ= 0.0065 YZZ= -1.3328 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4152 YYYY= -286.1864 ZZZZ= -42.0021 XXXY= -0.0183 XXXZ= -0.0002 YYYX= 0.0277 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6860 XXZZ= -59.4160 YYZZ= -57.7440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0012 N-N= 2.038965649415D+02 E-N=-9.836629405252D+02 KE= 2.466921697335D+02 Exact polarizability: 67.195 -0.002 62.082 0.000 0.000 23.027 Approx polarizability: 110.503 -0.023 106.580 0.000 0.000 29.074 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:01:33 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 Tue Jul 29 02:01:44 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 203.8744159515 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 Tue Jul 29 02:01:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:02:07 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:02:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:02:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419330022 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419330022 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= -248.239419786158 Delta-E= -0.000000456136 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419786158 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 8.11D-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= -248.239419806157 Delta-E= -0.000000020000 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419806157 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 8.11D-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=1.06D-04 DE=-2.00D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419877985 Delta-E= -0.000000071827 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419877985 IErMin= 4 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 1.50D-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 0.469D+00 Coeff: -0.160D-01 0.237D+00 0.311D+00 0.469D+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= -248.239419879746 Delta-E= -0.000000001761 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419879746 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.128D-01 0.412D-01 0.240D+00 0.709D+00 Coeff: -0.318D-02 0.128D-01 0.412D-01 0.240D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=4.60D-06 DE=-1.76D-09 OVMax= 6.08D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419879897 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419879897 IErMin= 6 ErrMin= 7.62D-07 ErrMax= 7.62D-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: -0.584D-03-0.956D-02 0.187D-02 0.107D+00 0.402D+00 0.499D+00 Coeff: -0.584D-03-0.956D-02 0.187D-02 0.107D+00 0.402D+00 0.499D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.76D-08 MaxDP=1.78D-06 DE=-1.51D-10 OVMax= 2.33D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419879915 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419879915 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-02-0.638D-02 0.133D-01 0.760D-01 0.268D+00 Coeff-Com: 0.656D+00 Coeff: 0.263D-03-0.727D-02-0.638D-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=-1.83D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419879918 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419879918 IErMin= 8 ErrMin= 9.42D-08 ErrMax= 9.42D-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-02-0.488D-02-0.418D-03 0.101D+00 Coeff-Com: 0.387D+00 0.524D+00 Coeff: 0.234D-03-0.342D-02-0.422D-02-0.488D-02-0.418D-03 0.101D+00 Coeff: 0.387D+00 0.524D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.32D-07 DE=-3.13D-12 OVMax= 4.76D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239419879920 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239419879920 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: 0.833D-04-0.843D-03-0.134D-02-0.457D-02-0.981D-02 0.170D-01 Coeff-Com: 0.113D+00 0.256D+00 0.630D+00 Coeff: 0.833D-04-0.843D-03-0.134D-02-0.457D-02-0.981D-02 0.170D-01 Coeff: 0.113D+00 0.256D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=8.24D-08 DE=-1.65D-12 OVMax= 9.14D-08 SCF Done: E(RB+HF-LYP) = -248.239419880 A.U. after 9 cycles Convg = 0.3944D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906610523D+02 PE=-9.836174778006D+02 EE= 2.848129809168D+02 Leave Link 502 at Tue Jul 29 02:02:46 2008, MaxMem= 1009254400 cpu: 22.3 (Enter /share/apps//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 Tue Jul 29 02:02:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.56D-02 Max=3.96D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.60D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.96D-03 Max=6.51D-02 LinEq1: Iter= 8 NonCon= 21 RMS=4.83D-03 Max=1.39D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.50D-03 Max=3.06D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.06D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.35D-05 Max=1.16D-03 LinEq1: Iter= 13 NonCon= 21 RMS=4.61D-05 Max=9.15D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.90D-06 Max=1.22D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.93D-06 Max=6.64D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.43D-07 Max=1.09D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.02D-08 Max=8.46D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-08 Max=3.09D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.51D-09 Max=8.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672003D+02 2 -0.269567D-03 0.620867D+02 3 -0.164954D-04 0.107364D-03 0.230253D+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 -0.377130D-03 0.634903D+02 3 -0.130445D-04 0.123136D-03 0.232786D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696951D+02 2 -0.440395D-03 0.643134D+02 3 -0.107018D-04 0.133560D-03 0.234308D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710823D+02 2 -0.534916D-03 0.655390D+02 3 -0.667280D-05 0.151065D-03 0.236655D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755618D+02 2 -0.838599D-03 0.694172D+02 3 0.128830D-04 0.231082D-03 0.245434D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789332D+02 2 -0.106835D-02 0.722312D+02 3 0.412901D-04 0.339319D-03 0.255182D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827301D+02 2 -0.133421D-02 0.752536D+02 3 0.123420D-03 0.632917D-03 0.278956D+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 0.672003D+02-0.269567D-03-0.164954D-04 2-0.269567D-03 0.620867D+02 0.107364D-03 3-0.164954D-04 0.107364D-03 0.230253D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687694D+02-0.377130D-03-0.130445D-04 2-0.377130D-03 0.634903D+02 0.123136D-03 3-0.130445D-04 0.123136D-03 0.232786D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696951D+02-0.440395D-03-0.107018D-04 2-0.440395D-03 0.643134D+02 0.133560D-03 3-0.107018D-04 0.133560D-03 0.234308D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710823D+02-0.534916D-03-0.667280D-05 2-0.534916D-03 0.655390D+02 0.151065D-03 3-0.667280D-05 0.151065D-03 0.236655D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755618D+02-0.838599D-03 0.128830D-04 2-0.838599D-03 0.694172D+02 0.231082D-03 3 0.128830D-04 0.231082D-03 0.245434D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789332D+02-0.106835D-02 0.412901D-04 2-0.106835D-02 0.722312D+02 0.339319D-03 3 0.412901D-04 0.339319D-03 0.255182D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827301D+02-0.133421D-02 0.123420D-03 2-0.133421D-02 0.752536D+02 0.632917D-03 3 0.123420D-03 0.632917D-03 0.278956D+02 Leave Link 1002 at Tue Jul 29 02:04:15 2008, MaxMem= 1009254400 cpu: 258.1 (Enter /share/apps//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 -10.23622 -10.23612 -10.22464 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95211 -0.81309 -0.77164 -0.63807 Alpha occ. eigenvalues -- -0.63623 -0.53600 -0.48695 -0.48109 -0.44160 Alpha occ. eigenvalues -- -0.41202 -0.40103 -0.37468 -0.29406 -0.27343 Alpha occ. eigenvalues -- -0.25060 Alpha virt. eigenvalues -- -0.03698 -0.02608 0.11966 0.13665 0.14355 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17599 0.21019 0.23350 Alpha virt. eigenvalues -- 0.26754 0.26807 0.28956 0.31162 0.34557 Alpha virt. eigenvalues -- 0.35210 0.36078 0.37821 0.40543 0.41500 Alpha virt. eigenvalues -- 0.43796 0.43814 0.45209 0.48548 0.50340 Alpha virt. eigenvalues -- 0.56605 0.61621 0.63983 0.66330 0.67003 Alpha virt. eigenvalues -- 0.70476 0.71332 0.90010 1.05014 1.06392 Alpha virt. eigenvalues -- 1.07301 1.09311 1.14292 1.18983 1.20943 Alpha virt. eigenvalues -- 1.36751 1.44145 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164583 0.522658 0.522332 -0.044142 -0.033004 -0.044109 2 C 0.522658 5.408083 -0.228715 0.400134 0.335296 -0.040063 3 C 0.522332 -0.228715 5.407885 -0.040163 0.008791 0.400623 4 C -0.044142 0.400134 -0.040163 5.168944 -0.061194 -0.052491 5 H -0.033004 0.335296 0.008791 -0.061194 0.508103 -0.002108 6 C -0.044109 -0.040063 0.400623 -0.052491 -0.002108 5.168063 7 H -0.033030 0.008784 0.335355 -0.002107 0.000041 -0.061133 8 C -0.036375 -0.098020 -0.097887 0.533371 0.004777 0.533096 9 H 0.003453 -0.011733 0.001728 0.298375 0.003580 0.004866 10 H 0.003459 0.001727 -0.011756 0.004876 0.000006 0.298346 11 H -0.000298 0.003763 0.003759 -0.025024 -0.000082 -0.024951 7 8 9 10 11 1 N -0.033030 -0.036375 0.003453 0.003459 -0.000298 2 C 0.008784 -0.098020 -0.011733 0.001727 0.003763 3 C 0.335355 -0.097887 0.001728 -0.011756 0.003759 4 C -0.002107 0.533371 0.298375 0.004876 -0.025024 5 H 0.000041 0.004777 0.003580 0.000006 -0.000082 6 C -0.061133 0.533096 0.004866 0.298346 -0.024951 7 H 0.507940 0.004773 0.000006 0.003571 -0.000082 8 C 0.004773 5.029023 -0.014309 -0.014338 0.324437 9 H 0.000006 -0.014309 0.488834 -0.000077 -0.001715 10 H 0.003571 -0.014338 -0.000077 0.489196 -0.001720 11 H -0.000082 0.324437 -0.001715 -0.001720 0.488628 Mulliken atomic charges: 1 1 N -0.025528 2 C -0.301915 3 C -0.301951 4 C -0.180580 5 H 0.235795 6 C -0.180139 7 H 0.235882 8 C -0.168548 9 H 0.226989 10 H 0.226709 11 H 0.233286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025528 2 C -0.066120 3 C -0.066069 4 C 0.046409 5 H 0.000000 6 C 0.046569 7 H 0.000000 8 C 0.064737 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 2.6770 Z= 0.0001 Tot= 2.6770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4045 YY= -36.8123 ZZ= -38.1997 XY= 0.0053 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0677 YY= -2.3401 ZZ= -3.7275 XY= 0.0053 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0136 YYY= 19.1623 ZZZ= 0.0002 XYY= -0.0140 XXY= -1.9591 XXZ= 0.0008 XZZ= 0.0002 YZZ= -1.3385 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4268 YYYY= -286.2471 ZZZZ= -42.0098 XXXY= -0.0171 XXXZ= -0.0002 YYYX= 0.0185 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6953 XXZZ= -59.4280 YYZZ= -57.7530 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0062 N-N= 2.038744159515D+02 E-N=-9.836174764497D+02 KE= 2.466906610523D+02 Exact polarizability: 67.200 0.000 62.087 0.000 0.000 23.025 Approx polarizability: 110.553 0.002 106.601 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:04:27 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:04:38 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//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 203.8906168412 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 Tue Jul 29 02:04:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:05:03 2008, MaxMem= 1009254400 cpu: 4.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:05:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:05:25 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419337071 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419337071 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= -248.239419793382 Delta-E= -0.000000456311 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419793382 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 8.14D-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= 0.213 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= -248.239419813727 Delta-E= -0.000000020345 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419813727 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 8.14D-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= -248.239419885424 Delta-E= -0.000000071697 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419885424 IErMin= 4 ErrMin= 6.57D-06 ErrMax= 6.57D-06 EMaxC= 1.00D-01 BMatC= 1.51D-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=8.79D-07 MaxDP=1.63D-05 DE=-7.17D-08 OVMax= 2.33D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419887193 Delta-E= -0.000000001769 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419887193 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.51D-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=4.64D-06 DE=-1.77D-09 OVMax= 6.06D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419887346 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 7.67D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419887346 IErMin= 6 ErrMin= 7.67D-07 ErrMax= 7.67D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-03-0.952D-02 0.194D-02 0.108D+00 0.403D+00 0.498D+00 Coeff: -0.591D-03-0.952D-02 0.194D-02 0.108D+00 0.403D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=1.79D-06 DE=-1.53D-10 OVMax= 2.34D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419887365 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419887365 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.727D-02-0.637D-02 0.135D-01 0.767D-01 0.268D+00 Coeff-Com: 0.655D+00 Coeff: 0.260D-03-0.727D-02-0.637D-02 0.135D-01 0.767D-01 0.268D+00 Coeff: 0.655D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=4.84D-07 DE=-1.88D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419887368 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419887368 IErMin= 8 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.341D-02-0.422D-02-0.487D-02-0.459D-03 0.100D+00 Coeff-Com: 0.386D+00 0.526D+00 Coeff: 0.233D-03-0.341D-02-0.422D-02-0.487D-02-0.459D-03 0.100D+00 Coeff: 0.386D+00 0.526D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.33D-07 DE=-2.56D-12 OVMax= 4.76D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239419887369 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239419887369 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-04-0.844D-03-0.134D-02-0.457D-02-0.983D-02 0.169D-01 Coeff-Com: 0.113D+00 0.257D+00 0.630D+00 Coeff: 0.835D-04-0.844D-03-0.134D-02-0.457D-02-0.983D-02 0.169D-01 Coeff: 0.113D+00 0.257D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=8.26D-08 DE=-1.25D-12 OVMax= 9.10D-08 SCF Done: E(RB+HF-LYP) = -248.239419887 A.U. after 9 cycles Convg = 0.3946D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466917346644D+02 PE=-9.836506708206D+02 EE= 2.848288994277D+02 Leave Link 502 at Tue Jul 29 02:05:42 2008, MaxMem= 1009254400 cpu: 21.8 (Enter /share/apps//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 Tue Jul 29 02:05:53 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.13D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.52D-02 Max=3.88D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.07D-02 Max=1.66D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.12D-03 Max=8.15D-02 LinEq1: Iter= 8 NonCon= 21 RMS=6.11D-03 Max=1.67D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.48D-03 Max=3.07D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.24D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.45D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.55D-05 Max=6.59D-04 LinEq1: Iter= 13 NonCon= 21 RMS=1.87D-05 Max=3.34D-04 LinEq1: Iter= 14 NonCon= 20 RMS=5.97D-06 Max=8.69D-05 LinEq1: Iter= 15 NonCon= 14 RMS=2.12D-06 Max=5.91D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.43D-07 Max=1.27D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.13D-07 Max=2.58D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.77D-08 Max=3.24D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.60D-09 Max=5.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671931D+02 2 0.456879D-02 0.620845D+02 3 -0.158813D-04 0.106748D-03 0.230241D+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 0.482185D-02 0.634869D+02 3 -0.124066D-04 0.122428D-03 0.232775D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696864D+02 2 0.497774D-02 0.643092D+02 3 -0.100521D-04 0.132799D-03 0.234299D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710727D+02 2 0.522146D-02 0.655335D+02 3 -0.601015D-05 0.150232D-03 0.236649D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755491D+02 2 0.610718D-02 0.694063D+02 3 0.135082D-04 0.230193D-03 0.245449D+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 0.689768D-02 0.722152D+02 3 0.416887D-04 0.339032D-03 0.255248D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827109D+02 2 0.795068D-02 0.752307D+02 3 0.122909D-03 0.637363D-03 0.279310D+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 0.671931D+02 0.456879D-02-0.158813D-04 2 0.456879D-02 0.620845D+02 0.106748D-03 3-0.158813D-04 0.106748D-03 0.230241D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687613D+02 0.482185D-02-0.124066D-04 2 0.482185D-02 0.634869D+02 0.122428D-03 3-0.124066D-04 0.122428D-03 0.232775D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696864D+02 0.497774D-02-0.100521D-04 2 0.497774D-02 0.643092D+02 0.132799D-03 3-0.100521D-04 0.132799D-03 0.234299D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710727D+02 0.522146D-02-0.601015D-05 2 0.522146D-02 0.655335D+02 0.150232D-03 3-0.601015D-05 0.150232D-03 0.236649D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755491D+02 0.610718D-02 0.135082D-04 2 0.610718D-02 0.694063D+02 0.230193D-03 3 0.135082D-04 0.230193D-03 0.245449D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789176D+02 0.689768D-02 0.416887D-04 2 0.689768D-02 0.722152D+02 0.339032D-03 3 0.416887D-04 0.339032D-03 0.255248D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827109D+02 0.795068D-02 0.122909D-03 2 0.795068D-02 0.752307D+02 0.637363D-03 3 0.122909D-03 0.637363D-03 0.279310D+02 Leave Link 1002 at Tue Jul 29 02:07:01 2008, MaxMem= 1009254400 cpu: 226.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23614 -10.23607 -10.22472 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95217 -0.81299 -0.77182 -0.63794 Alpha occ. eigenvalues -- -0.63639 -0.53603 -0.48701 -0.48092 -0.44168 Alpha occ. eigenvalues -- -0.41218 -0.40109 -0.37442 -0.29394 -0.27359 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03711 -0.02588 0.11974 0.13651 0.14359 Alpha virt. eigenvalues -- 0.14804 0.17342 0.17595 0.21018 0.23338 Alpha virt. eigenvalues -- 0.26753 0.26803 0.28952 0.31175 0.34549 Alpha virt. eigenvalues -- 0.35215 0.36119 0.37806 0.40560 0.41507 Alpha virt. eigenvalues -- 0.43793 0.43794 0.45236 0.48574 0.50343 Alpha virt. eigenvalues -- 0.56570 0.61646 0.64002 0.66332 0.66998 Alpha virt. eigenvalues -- 0.70525 0.71341 0.90015 1.05005 1.06399 Alpha virt. eigenvalues -- 1.07314 1.09255 1.14261 1.18955 1.20950 Alpha virt. eigenvalues -- 1.36775 1.44145 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164637 0.522361 0.522680 -0.044011 -0.033020 -0.044074 2 C 0.522361 5.407972 -0.228933 0.400691 0.335372 -0.039959 3 C 0.522680 -0.228933 5.408152 -0.039921 0.008784 0.400360 4 C -0.044011 0.400691 -0.039921 5.167490 -0.061139 -0.052877 5 H -0.033020 0.335372 0.008784 -0.061139 0.507938 -0.002107 6 C -0.044074 -0.039959 0.400360 -0.052877 -0.002107 5.168039 7 H -0.033023 0.008794 0.335313 -0.002108 0.000041 -0.061156 8 C -0.036609 -0.097954 -0.098077 0.533191 0.004759 0.533352 9 H 0.003463 -0.011778 0.001723 0.298358 0.003571 0.004906 10 H 0.003460 0.001723 -0.011742 0.004896 0.000006 0.298373 11 H -0.000297 0.003742 0.003742 -0.024895 -0.000082 -0.024960 7 8 9 10 11 1 N -0.033023 -0.036609 0.003463 0.003460 -0.000297 2 C 0.008794 -0.097954 -0.011778 0.001723 0.003742 3 C 0.335313 -0.098077 0.001723 -0.011742 0.003742 4 C -0.002108 0.533191 0.298358 0.004896 -0.024895 5 H 0.000041 0.004759 0.003571 0.000006 -0.000082 6 C -0.061156 0.533352 0.004906 0.298373 -0.024960 7 H 0.507979 0.004758 0.000006 0.003576 -0.000083 8 C 0.004758 5.030102 -0.014412 -0.014404 0.324386 9 H 0.000006 -0.014412 0.489499 -0.000076 -0.001724 10 H 0.003576 -0.014404 -0.000076 0.489184 -0.001720 11 H -0.000083 0.324386 -0.001724 -0.001720 0.488516 Mulliken atomic charges: 1 1 N -0.025567 2 C -0.302032 3 C -0.302080 4 C -0.179675 5 H 0.235879 6 C -0.179899 7 H 0.235902 8 C -0.169090 9 H 0.226464 10 H 0.226725 11 H 0.233375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025567 2 C -0.066153 3 C -0.066178 4 C 0.046789 5 H 0.000000 6 C 0.046825 7 H 0.000000 8 C 0.064284 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 2.6787 Z= 0.0001 Tot= 2.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4102 YY= -36.8100 ZZ= -38.1982 XY= 0.0044 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0626 YY= -2.3372 ZZ= -3.7254 XY= 0.0044 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= 19.2080 ZZZ= 0.0002 XYY= -0.0135 XXY= -1.9539 XXZ= 0.0008 XZZ= 0.0011 YZZ= -1.3299 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4869 YYYY= -286.1349 ZZZZ= -42.0046 XXXY= 0.0101 XXXZ= -0.0002 YYYX= 0.0492 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6880 XXZZ= -59.4263 YYZZ= -57.7392 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0050 N-N= 2.038906168412D+02 E-N=-9.836506721713D+02 KE= 2.466917346644D+02 Exact polarizability: 67.193 0.005 62.085 0.000 0.000 23.024 Approx polarizability: 110.503 0.004 106.599 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:07:13 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:07:24 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8824996031 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 Tue Jul 29 02:07:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:07:46 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:07:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:08:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420478681 DIIS: error= 4.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420478681 IErMin= 1 ErrMin= 4.17D-05 ErrMax= 4.17D-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= -248.239420828161 Delta-E= -0.000000349480 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420828161 IErMin= 2 ErrMin= 3.62D-06 ErrMax= 3.62D-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= -248.239420831940 Delta-E= -0.000000003779 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420831940 IErMin= 3 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 7.35D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02-0.332D-02 0.100D+01 Coeff: -0.101D-02-0.332D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.44D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420831970 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420831970 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 9.42D-13 BMatP= 7.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.310D-01 0.188D+00 0.841D+00 Coeff: 0.216D-02-0.310D-01 0.188D+00 0.841D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=4.07D-07 DE=-3.04D-11 OVMax= 9.72D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420831971 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420831971 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 7.26D-13 BMatP= 9.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.193D-01 0.716D-01 0.519D+00 0.427D+00 Coeff: 0.139D-02-0.193D-01 0.716D-01 0.519D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=3.19D-07 DE=-9.66D-13 OVMax= 4.73D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420831973 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420831973 IErMin= 6 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 4.79D-14 BMatP= 7.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-04-0.102D-02-0.145D-01 0.201D-01 0.208D+00 0.787D+00 Coeff: 0.918D-04-0.102D-02-0.145D-01 0.201D-01 0.208D+00 0.787D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=7.64D-08 DE=-1.48D-12 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -248.239420832 A.U. after 6 cycles Convg = 0.6333D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911918204D+02 PE=-9.836340383923D+02 EE= 2.848209261368D+02 Leave Link 502 at Tue Jul 29 02:08:22 2008, MaxMem= 1009254400 cpu: 14.7 (Enter /share/apps//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 Tue Jul 29 02:08:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.71D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-03 Max=2.89D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.96D-03 Max=4.96D-02 LinEq1: Iter= 10 NonCon= 21 RMS=9.30D-04 Max=2.62D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.23D-04 Max=2.60D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.56D-05 Max=1.31D-03 LinEq1: Iter= 13 NonCon= 21 RMS=4.18D-05 Max=9.59D-04 LinEq1: Iter= 14 NonCon= 20 RMS=2.67D-05 Max=7.10D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.37D-06 Max=8.56D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.26D-07 Max=9.64D-06 LinEq1: Iter= 17 NonCon= 8 RMS=7.49D-08 Max=1.50D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.24D-08 Max=4.62D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.01D-09 Max=6.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.215452D-02 0.620856D+02 3 0.893950D-02 0.398691D-02 0.230247D+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 0.222832D-02 0.634886D+02 3 0.947747D-02 0.422678D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.227534D-02 0.643113D+02 3 0.981133D-02 0.437300D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.235115D-02 0.655363D+02 3 0.103392D-01 0.459920D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.264740D-02 0.694118D+02 3 0.123888D-01 0.540043D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.293329D-02 0.722232D+02 3 0.146625D-01 0.611615D-02 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.333491D-02 0.752422D+02 3 0.199748D-01 0.725843D-02 0.279132D+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 0.671968D+02 0.215452D-02 0.893950D-02 2 0.215452D-02 0.620856D+02 0.398691D-02 3 0.893950D-02 0.398691D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.222832D-02 0.947747D-02 2 0.222832D-02 0.634886D+02 0.422678D-02 3 0.947747D-02 0.422678D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.227534D-02 0.981133D-02 2 0.227534D-02 0.643113D+02 0.437300D-02 3 0.981133D-02 0.437300D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.235115D-02 0.103392D-01 2 0.235115D-02 0.655363D+02 0.459920D-02 3 0.103392D-01 0.459920D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.264740D-02 0.123888D-01 2 0.264740D-02 0.694118D+02 0.540043D-02 3 0.123888D-01 0.540043D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.293329D-02 0.146625D-01 2 0.293329D-02 0.722232D+02 0.611615D-02 3 0.146625D-01 0.611615D-02 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.333491D-02 0.199748D-01 2 0.333491D-02 0.752422D+02 0.725843D-02 3 0.199748D-01 0.725843D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:09:44 2008, MaxMem= 1009254400 cpu: 235.9 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44144 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408026 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408017 -0.040043 0.008787 0.400492 4 C -0.044076 0.400413 -0.040043 5.168216 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508021 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024955 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024955 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489168 -0.000076 -0.001720 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324412 -0.001720 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180126 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168820 9 H 0.226725 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064510 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0005 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0019 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= -0.0019 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0179 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0078 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0053 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0073 XXXY= -0.0035 XXXZ= -0.0281 YYYX= 0.0339 YYYZ= -0.0148 ZZZX= -0.0234 ZZZY= -0.0137 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0079 YYXZ= -0.0091 ZZXY= -0.0006 N-N= 2.038824996031D+02 E-N=-9.836340373425D+02 KE= 2.466911918204D+02 Exact polarizability: 67.197 0.002 62.086 0.009 0.004 23.025 Approx polarizability: 110.528 0.003 106.600 0.021 0.009 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:09:55 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:10:06 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8825001601 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 Tue Jul 29 02:10:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:10:28 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:10:39 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:10:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420497641 DIIS: error= 4.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420497641 IErMin= 1 ErrMin= 4.17D-05 ErrMax= 4.17D-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= -248.239420847121 Delta-E= -0.000000349480 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420847121 IErMin= 2 ErrMin= 3.62D-06 ErrMax= 3.62D-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= -248.239420850901 Delta-E= -0.000000003780 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420850901 IErMin= 3 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 7.35D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02-0.333D-02 0.100D+01 Coeff: -0.101D-02-0.333D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.44D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420850929 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420850929 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 9.36D-13 BMatP= 7.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.310D-01 0.187D+00 0.841D+00 Coeff: 0.216D-02-0.310D-01 0.187D+00 0.841D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=4.06D-07 DE=-2.87D-11 OVMax= 9.73D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420850932 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420850932 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 7.18D-13 BMatP= 9.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.192D-01 0.715D-01 0.519D+00 0.427D+00 Coeff: 0.139D-02-0.192D-01 0.715D-01 0.519D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=3.19D-07 DE=-2.79D-12 OVMax= 4.69D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420850934 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420850934 IErMin= 6 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 7.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-04-0.997D-03-0.146D-01 0.194D-01 0.210D+00 0.786D+00 Coeff: 0.900D-04-0.997D-03-0.146D-01 0.194D-01 0.210D+00 0.786D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=7.66D-08 DE=-1.65D-12 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -248.239420851 A.U. after 6 cycles Convg = 0.6326D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911918329D+02 PE=-9.836340395035D+02 EE= 2.848209266595D+02 Leave Link 502 at Tue Jul 29 02:11:04 2008, MaxMem= 1009254400 cpu: 14.5 (Enter /share/apps//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 Tue Jul 29 02:11:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.70D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.47D-03 Max=2.79D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.94D-03 Max=4.87D-02 LinEq1: Iter= 10 NonCon= 21 RMS=8.97D-04 Max=2.67D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.19D-04 Max=2.59D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.50D-05 Max=1.31D-03 LinEq1: Iter= 13 NonCon= 21 RMS=3.28D-05 Max=5.54D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.14D-05 Max=3.49D-04 LinEq1: Iter= 15 NonCon= 16 RMS=4.37D-06 Max=1.07D-04 LinEq1: Iter= 16 NonCon= 10 RMS=6.23D-07 Max=9.55D-06 LinEq1: Iter= 17 NonCon= 7 RMS=7.38D-08 Max=1.49D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.17D-08 Max=4.47D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.71D-09 Max=6.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.215506D-02 0.620856D+02 3 -0.897188D-02 -0.377280D-02 0.230247D+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 0.222890D-02 0.634886D+02 3 -0.950292D-02 -0.398121D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.227595D-02 0.643113D+02 3 -0.983209D-02 -0.410664D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.235180D-02 0.655363D+02 3 -0.103518D-01 -0.429790D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.264817D-02 0.694118D+02 3 -0.123624D-01 -0.493915D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.293408D-02 0.722232D+02 3 -0.145795D-01 -0.543780D-02 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.333529D-02 0.752422D+02 3 -0.197285D-01 -0.598818D-02 0.279132D+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 0.671968D+02 0.215506D-02-0.897188D-02 2 0.215506D-02 0.620856D+02-0.377280D-02 3-0.897188D-02-0.377280D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.222890D-02-0.950292D-02 2 0.222890D-02 0.634886D+02-0.398121D-02 3-0.950292D-02-0.398121D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.227595D-02-0.983209D-02 2 0.227595D-02 0.643113D+02-0.410664D-02 3-0.983209D-02-0.410664D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.235180D-02-0.103518D-01 2 0.235180D-02 0.655363D+02-0.429790D-02 3-0.103518D-01-0.429790D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.264817D-02-0.123624D-01 2 0.264817D-02 0.694118D+02-0.493915D-02 3-0.123624D-01-0.493915D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.293408D-02-0.145795D-01 2 0.293408D-02 0.722232D+02-0.543780D-02 3-0.145795D-01-0.543780D-02 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.333529D-02-0.197285D-01 2 0.333529D-02 0.752422D+02-0.598818D-02 3-0.197285D-01-0.598818D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:12:26 2008, MaxMem= 1009254400 cpu: 234.1 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408026 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408017 -0.040043 0.008787 0.400492 4 C -0.044076 0.400413 -0.040043 5.168215 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508021 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024955 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024955 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489168 -0.000076 -0.001720 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324412 -0.001720 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180126 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168820 9 H 0.226725 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064510 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0007 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0018 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0018 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0183 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0095 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0058 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= 0.0276 YYYX= 0.0339 YYYZ= 0.0155 ZZZX= 0.0233 ZZZY= 0.0137 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0078 YYXZ= 0.0089 ZZXY= -0.0006 N-N= 2.038825001601D+02 E-N=-9.836340384607D+02 KE= 2.466911918329D+02 Exact polarizability: 67.197 0.002 62.086 -0.009 -0.004 23.025 Approx polarizability: 110.528 0.003 106.600 -0.021 -0.009 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:12:37 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:12:48 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8784385748 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 Tue Jul 29 02:12:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:13:10 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:13:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:13:32 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420425308 DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420425308 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= -248.239420510111 Delta-E= -0.000000084804 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420510111 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.48D-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=-8.48D-08 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420530250 Delta-E= -0.000000020138 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420530250 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-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: 0.153D-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=-2.01D-08 OVMax= 6.79D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420548906 Delta-E= -0.000000018656 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420548906 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=8.28D-06 DE=-1.87D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420549550 Delta-E= -0.000000000644 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420549550 IErMin= 5 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.412D-01 0.717D-01 0.196D+00 0.693D+00 Coeff: -0.182D-02 0.412D-01 0.717D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.44D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420549575 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420549575 IErMin= 6 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.227D-02 0.862D-02 0.603D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.227D-02 0.862D-02 0.603D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=6.26D-07 DE=-2.47D-11 OVMax= 1.14D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420549581 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.46D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420549581 IErMin= 7 ErrMin= 8.46D-08 ErrMax= 8.46D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 4.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03-0.375D-03 0.169D-02 0.239D-01 0.173D+00 0.293D+00 Coeff-Com: 0.509D+00 Coeff: -0.548D-03-0.375D-03 0.169D-02 0.239D-01 0.173D+00 0.293D+00 Coeff: 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.03D-07 DE=-6.08D-12 OVMax= 3.27D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420549580 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -248.239420549581 IErMin= 8 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 3.22D-14 BMatP= 2.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04-0.423D-03-0.344D-03 0.311D-02 0.318D-01 0.663D-01 Coeff-Com: 0.283D+00 0.616D+00 Coeff: -0.904D-04-0.423D-03-0.344D-03 0.311D-02 0.318D-01 0.663D-01 Coeff: 0.283D+00 0.616D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=7.95D-08 DE= 7.96D-13 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.239420550 A.U. after 8 cycles Convg = 0.4270D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900434436D+02 PE=-9.836249874343D+02 EE= 2.848170848663D+02 Leave Link 502 at Tue Jul 29 02:13:48 2008, MaxMem= 1009254400 cpu: 19.1 (Enter /share/apps//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 Tue Jul 29 02:14:01 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.43D-03 Max=3.23D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.84D-03 Max=4.05D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.14D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.70D-05 Max=8.33D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.42D-05 Max=7.96D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.70D-06 Max=1.12D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.98D-06 Max=6.43D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.46D-07 Max=1.16D-05 LinEq1: Iter= 17 NonCon= 6 RMS=8.59D-08 Max=1.65D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.71D-08 Max=5.72D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.35D-09 Max=6.79D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672114D+02 2 -0.457663D-02 0.620906D+02 3 -0.159419D-04 0.106930D-03 0.230255D+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 -0.472016D-02 0.634936D+02 3 -0.124686D-04 0.122651D-03 0.232789D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697059D+02 2 -0.479932D-02 0.643163D+02 3 -0.101133D-04 0.133045D-03 0.234312D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710929D+02 2 -0.490956D-02 0.655414D+02 3 -0.606669D-05 0.150510D-03 0.236662D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755716D+02 2 -0.518521D-02 0.694171D+02 3 0.135196D-04 0.230489D-03 0.245453D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789421D+02 2 -0.529466D-02 0.722286D+02 3 0.418794D-04 0.339032D-03 0.255230D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827377D+02 2 -0.529293D-02 0.752477D+02 3 0.123743D-03 0.635109D-03 0.279163D+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 0.672114D+02-0.457663D-02-0.159419D-04 2-0.457663D-02 0.620906D+02 0.106930D-03 3-0.159419D-04 0.106930D-03 0.230255D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687803D+02-0.472016D-02-0.124686D-04 2-0.472016D-02 0.634936D+02 0.122651D-03 3-0.124686D-04 0.122651D-03 0.232789D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697059D+02-0.479932D-02-0.101133D-04 2-0.479932D-02 0.643163D+02 0.133045D-03 3-0.101133D-04 0.133045D-03 0.234312D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710929D+02-0.490956D-02-0.606669D-05 2-0.490956D-02 0.655414D+02 0.150510D-03 3-0.606669D-05 0.150510D-03 0.236662D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755716D+02-0.518521D-02 0.135196D-04 2-0.518521D-02 0.694171D+02 0.230489D-03 3 0.135196D-04 0.230489D-03 0.245453D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789421D+02-0.529466D-02 0.418794D-04 2-0.529466D-02 0.722286D+02 0.339032D-03 3 0.418794D-04 0.339032D-03 0.255230D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827377D+02-0.529293D-02 0.123743D-03 2-0.529293D-02 0.752477D+02 0.635109D-03 3 0.123743D-03 0.635109D-03 0.279163D+02 Leave Link 1002 at Tue Jul 29 02:15:10 2008, MaxMem= 1009254400 cpu: 229.0 (Enter /share/apps//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 -10.23622 -10.23614 -10.22469 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95215 -0.81305 -0.77172 -0.63798 Alpha occ. eigenvalues -- -0.63631 -0.53598 -0.48699 -0.48097 -0.44161 Alpha occ. eigenvalues -- -0.41209 -0.40106 -0.37453 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14351 Alpha virt. eigenvalues -- 0.14804 0.17335 0.17590 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26755 0.26798 0.28954 0.31157 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36105 0.37812 0.40552 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45218 0.48564 0.50342 Alpha virt. eigenvalues -- 0.56588 0.61635 0.63996 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90008 1.05010 1.06389 Alpha virt. eigenvalues -- 1.07292 1.09284 1.14268 1.18950 1.20929 Alpha virt. eigenvalues -- 1.36755 1.44145 1.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164646 0.522382 0.522524 -0.044050 -0.032987 -0.044093 2 C 0.522382 5.407833 -0.228744 0.400374 0.335320 -0.040019 3 C 0.522524 -0.228744 5.407995 -0.040066 0.008767 0.400473 4 C -0.044050 0.400374 -0.040066 5.168269 -0.061192 -0.052687 5 H -0.032987 0.335320 0.008767 -0.061192 0.508443 -0.002105 6 C -0.044093 -0.040019 0.400473 -0.052687 -0.002105 5.168094 7 H -0.033023 0.008788 0.335321 -0.002107 0.000041 -0.061145 8 C -0.036489 -0.098016 -0.097969 0.533233 0.004777 0.533212 9 H 0.003457 -0.011772 0.001724 0.298404 0.003568 0.004888 10 H 0.003460 0.001724 -0.011746 0.004886 0.000006 0.298355 11 H -0.000297 0.003755 0.003750 -0.024947 -0.000082 -0.024960 7 8 9 10 11 1 N -0.033023 -0.036489 0.003457 0.003460 -0.000297 2 C 0.008788 -0.098016 -0.011772 0.001724 0.003755 3 C 0.335321 -0.097969 0.001724 -0.011746 0.003750 4 C -0.002107 0.533233 0.298404 0.004886 -0.024947 5 H 0.000041 0.004777 0.003568 0.000006 -0.000082 6 C -0.061145 0.533212 0.004888 0.298355 -0.024960 7 H 0.507964 0.004766 0.000006 0.003574 -0.000082 8 C 0.004766 5.029649 -0.014365 -0.014374 0.324404 9 H 0.000006 -0.014365 0.489138 -0.000076 -0.001719 10 H 0.003574 -0.014374 -0.000076 0.489188 -0.001720 11 H -0.000082 0.324404 -0.001719 -0.001720 0.488567 Mulliken atomic charges: 1 1 N -0.025530 2 C -0.301625 3 C -0.302030 4 C -0.180117 5 H 0.235444 6 C -0.180012 7 H 0.235897 8 C -0.168828 9 H 0.226746 10 H 0.226723 11 H 0.233332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025530 2 C -0.066181 3 C -0.066134 4 C 0.046629 5 H 0.000000 6 C 0.046711 7 H 0.000000 8 C 0.064503 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 2.6782 Z= 0.0001 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4075 YY= -36.8123 ZZ= -38.1997 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0657 YY= -2.3392 ZZ= -3.7265 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 19.1888 ZZZ= 0.0002 XYY= -0.0174 XXY= -1.9560 XXZ= 0.0008 XZZ= -0.0020 YZZ= -1.3332 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4750 YYYY= -286.1984 ZZZZ= -42.0080 XXXY= -0.0002 XXXZ= -0.0002 YYYX= 0.0452 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6980 XXZZ= -59.4342 YYZZ= -57.7475 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0028 N-N= 2.038784385748D+02 E-N=-9.836249863046D+02 KE= 2.466900434436D+02 Exact polarizability: 67.211 -0.005 62.091 0.000 0.000 23.025 Approx polarizability: 110.546 -0.003 106.605 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:15:21 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:15:32 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8865854842 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 Tue Jul 29 02:15:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:15:54 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:16:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:16:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420534871 DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420534871 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 7.99D-08 BMatP= 7.99D-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= -248.239420619781 Delta-E= -0.000000084910 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420619781 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 7.99D-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= -248.239420639936 Delta-E= -0.000000020156 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420639936 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: 0.154D-01 0.407D+00 0.578D+00 Coeff: 0.154D-01 0.407D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.39D-05 DE=-2.02D-08 OVMax= 6.80D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420658620 Delta-E= -0.000000018684 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420658620 IErMin= 4 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 5.40D-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=4.89D-07 MaxDP=8.29D-06 DE=-1.87D-08 OVMax= 1.26D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420659266 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420659266 IErMin= 5 ErrMin= 5.64D-07 ErrMax= 5.64D-07 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 5.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.411D-01 0.716D-01 0.196D+00 0.693D+00 Coeff: -0.181D-02 0.411D-01 0.716D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.46D-10 OVMax= 3.34D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420659291 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420659291 IErMin= 6 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 2.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.227D-02 0.862D-02 0.605D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.227D-02 0.862D-02 0.605D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=6.27D-07 DE=-2.48D-11 OVMax= 1.14D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420659296 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420659296 IErMin= 7 ErrMin= 8.48D-08 ErrMax= 8.48D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.549D-03-0.374D-03 0.169D-02 0.239D-01 0.173D+00 0.294D+00 Coeff-Com: 0.508D+00 Coeff: -0.549D-03-0.374D-03 0.169D-02 0.239D-01 0.173D+00 0.294D+00 Coeff: 0.508D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.03D-07 DE=-5.34D-12 OVMax= 3.27D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420659297 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420659297 IErMin= 8 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 2.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-04-0.423D-03-0.343D-03 0.312D-02 0.319D-01 0.663D-01 Coeff-Com: 0.283D+00 0.616D+00 Coeff: -0.907D-04-0.423D-03-0.343D-03 0.312D-02 0.319D-01 0.663D-01 Coeff: 0.283D+00 0.616D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=7.97D-08 DE=-3.41D-13 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.239420659 A.U. after 8 cycles Convg = 0.4276D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923460388D+02 PE=-9.836431398639D+02 EE= 2.848247876815D+02 Leave Link 502 at Tue Jul 29 02:16:32 2008, MaxMem= 1009254400 cpu: 18.7 (Enter /share/apps//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 Tue Jul 29 02:16:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.21D-03 Max=2.56D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-03 Max=3.82D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.72D-04 Max=7.11D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.71D-05 Max=9.85D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.34D-05 Max=8.24D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.89D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 12 RMS=1.91D-06 Max=6.53D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.44D-07 Max=1.11D-05 LinEq1: Iter= 17 NonCon= 6 RMS=7.01D-08 Max=1.12D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.04D-08 Max=4.26D-07 LinEq1: Iter= 19 NonCon= 1 RMS=5.94D-09 Max=1.01D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.91D-10 Max=7.52D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671821D+02 2 0.885693D-02 0.620807D+02 3 -0.164347D-04 0.107183D-03 0.230238D+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 0.914658D-02 0.634835D+02 3 -0.129823D-04 0.122914D-03 0.232772D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696756D+02 2 0.931892D-02 0.643062D+02 3 -0.106405D-04 0.133314D-03 0.234295D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710622D+02 2 0.957946D-02 0.655311D+02 3 -0.661601D-05 0.150787D-03 0.236643D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755394D+02 2 0.104433D-01 0.694064D+02 3 0.128726D-04 0.230786D-03 0.245430D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789088D+02 2 0.111213D-01 0.722177D+02 3 0.411007D-04 0.339313D-03 0.255199D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827033D+02 2 0.119191D-01 0.752365D+02 3 0.122587D-03 0.635135D-03 0.279100D+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 0.671821D+02 0.885693D-02-0.164347D-04 2 0.885693D-02 0.620807D+02 0.107183D-03 3-0.164347D-04 0.107183D-03 0.230238D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687504D+02 0.914658D-02-0.129823D-04 2 0.914658D-02 0.634835D+02 0.122914D-03 3-0.129823D-04 0.122914D-03 0.232772D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696756D+02 0.931892D-02-0.106405D-04 2 0.931892D-02 0.643062D+02 0.133314D-03 3-0.106405D-04 0.133314D-03 0.234295D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710622D+02 0.957946D-02-0.661601D-05 2 0.957946D-02 0.655311D+02 0.150787D-03 3-0.661601D-05 0.150787D-03 0.236643D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755394D+02 0.104433D-01 0.128726D-04 2 0.104433D-01 0.694064D+02 0.230786D-03 3 0.128726D-04 0.230786D-03 0.245430D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789088D+02 0.111213D-01 0.411007D-04 2 0.111213D-01 0.722177D+02 0.339313D-03 3 0.411007D-04 0.339313D-03 0.255199D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827033D+02 0.119191D-01 0.122587D-03 2 0.119191D-01 0.752365D+02 0.635135D-03 3 0.122587D-03 0.635135D-03 0.279100D+02 Leave Link 1002 at Tue Jul 29 02:17:51 2008, MaxMem= 1009254400 cpu: 229.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23612 -10.23606 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95213 -0.81303 -0.77174 -0.63803 Alpha occ. eigenvalues -- -0.63632 -0.53605 -0.48697 -0.48104 -0.44167 Alpha occ. eigenvalues -- -0.41211 -0.40105 -0.37457 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03704 -0.02598 0.11970 0.13658 0.14363 Alpha virt. eigenvalues -- 0.14805 0.17348 0.17604 0.21020 0.23344 Alpha virt. eigenvalues -- 0.26753 0.26813 0.28955 0.31180 0.34554 Alpha virt. eigenvalues -- 0.35213 0.36092 0.37815 0.40550 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43803 0.45228 0.48558 0.50341 Alpha virt. eigenvalues -- 0.56586 0.61632 0.63988 0.66332 0.67000 Alpha virt. eigenvalues -- 0.70500 0.71337 0.90017 1.05010 1.06402 Alpha virt. eigenvalues -- 1.07323 1.09283 1.14285 1.18988 1.20964 Alpha virt. eigenvalues -- 1.36771 1.44145 1.66464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164575 0.522637 0.522488 -0.044102 -0.033038 -0.044089 2 C 0.522637 5.408224 -0.228905 0.400450 0.335347 -0.040002 3 C 0.522488 -0.228905 5.408041 -0.040018 0.008807 0.400510 4 C -0.044102 0.400450 -0.040018 5.168166 -0.061142 -0.052680 5 H -0.033038 0.335347 0.008807 -0.061142 0.507596 -0.002110 6 C -0.044089 -0.040002 0.400510 -0.052680 -0.002110 5.168008 7 H -0.033030 0.008790 0.335346 -0.002108 0.000041 -0.061143 8 C -0.036495 -0.097957 -0.097995 0.533329 0.004759 0.533236 9 H 0.003459 -0.011738 0.001727 0.298329 0.003583 0.004884 10 H 0.003459 0.001726 -0.011752 0.004886 0.000006 0.298365 11 H -0.000298 0.003750 0.003751 -0.024971 -0.000083 -0.024951 7 8 9 10 11 1 N -0.033030 -0.036495 0.003459 0.003459 -0.000298 2 C 0.008790 -0.097957 -0.011738 0.001726 0.003750 3 C 0.335346 -0.097995 0.001727 -0.011752 0.003751 4 C -0.002108 0.533329 0.298329 0.004886 -0.024971 5 H 0.000041 0.004759 0.003583 0.000006 -0.000083 6 C -0.061143 0.533236 0.004884 0.298365 -0.024951 7 H 0.507955 0.004765 0.000006 0.003573 -0.000082 8 C 0.004765 5.029474 -0.014356 -0.014368 0.324419 9 H 0.000006 -0.014356 0.489195 -0.000076 -0.001720 10 H 0.003573 -0.014368 -0.000076 0.489192 -0.001720 11 H -0.000082 0.324419 -0.001720 -0.001720 0.488577 Mulliken atomic charges: 1 1 N -0.025565 2 C -0.302323 3 C -0.302001 4 C -0.180138 5 H 0.236231 6 C -0.180027 7 H 0.235887 8 C -0.168810 9 H 0.226707 10 H 0.226710 11 H 0.233329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025565 2 C -0.066092 3 C -0.066114 4 C 0.046569 5 H 0.000000 6 C 0.046683 7 H 0.000000 8 C 0.064519 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6775 Z= 0.0001 Tot= 2.6775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4073 YY= -36.8100 ZZ= -38.1982 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0645 YY= -2.3382 ZZ= -3.7264 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= 19.1815 ZZZ= 0.0002 XYY= -0.0101 XXY= -1.9570 XXZ= 0.0008 XZZ= 0.0032 YZZ= -1.3352 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4387 YYYY= -286.1835 ZZZZ= -42.0065 XXXY= -0.0068 XXXZ= -0.0002 YYYX= 0.0226 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6853 XXZZ= -59.4202 YYZZ= -57.7447 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0039 N-N= 2.038865854842D+02 E-N=-9.836431409937D+02 KE= 2.466923460388D+02 Exact polarizability: 67.182 0.009 62.081 0.000 0.000 23.024 Approx polarizability: 110.510 0.008 106.594 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:18:03 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:18:14 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8850362070 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 Tue Jul 29 02:18:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:18:36 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:18:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:18:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420764649 DIIS: error= 1.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420764649 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=9.80D-06 MaxDP=1.14D-04 OVMax= 7.38D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420822450 Delta-E= -0.000000057801 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420822450 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=3.42D-06 MaxDP=9.24D-05 DE=-5.78D-08 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420823287 Delta-E= -0.000000000837 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420823287 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-02 0.485D+00 0.509D+00 Coeff: 0.578D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.37D-10 OVMax= 5.87D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420834542 Delta-E= -0.000000011255 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420834542 IErMin= 4 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-02 0.254D+00 0.294D+00 0.454D+00 Coeff: -0.301D-02 0.254D+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= 9.34D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420834884 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420834884 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.611D-01 0.839D-01 0.234D+00 0.624D+00 Coeff: -0.294D-02 0.611D-01 0.839D-01 0.234D+00 0.624D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.29D-06 DE=-3.42D-10 OVMax= 2.37D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420834902 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420834902 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.08D-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= -248.239420834907 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420834907 IErMin= 7 ErrMin= 7.26D-08 ErrMax= 7.26D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 4.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-03 0.132D-02 0.570D-02 0.353D-01 0.170D+00 0.309D+00 Coeff-Com: 0.479D+00 Coeff: -0.676D-03 0.132D-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=1.18D-08 MaxDP=2.42D-07 DE=-4.04D-12 OVMax= 2.91D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420834909 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420834909 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-03-0.405D-04 0.337D-02 0.210D-01 0.621D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.792D-04-0.568D-03-0.405D-04 0.337D-02 0.210D-01 0.621D-01 Coeff: 0.216D+00 0.698D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=5.18D-08 DE=-2.16D-12 OVMax= 7.61D-08 SCF Done: E(RB+HF-LYP) = -248.239420835 A.U. after 8 cycles Convg = 0.2973D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918605606D+02 PE=-9.836395774656D+02 EE= 2.848232598631D+02 Leave Link 502 at Tue Jul 29 02:19:13 2008, MaxMem= 1009254400 cpu: 19.1 (Enter /share/apps//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 Tue Jul 29 02:19:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D-03 Max=2.48D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.60D-03 Max=3.95D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.45D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.37D-05 Max=8.89D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.16D-05 Max=6.50D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.91D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.93D-06 Max=6.51D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.42D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 6 RMS=7.12D-08 Max=1.37D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.11D-08 Max=4.23D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.60D-09 Max=7.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671911D+02 2 0.781683D-02 0.620791D+02 3 -0.162438D-04 0.107165D-03 0.230238D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687596D+02 2 0.802694D-02 0.634820D+02 3 -0.127868D-04 0.122894D-03 0.232772D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696849D+02 2 0.815242D-02 0.643046D+02 3 -0.104420D-04 0.133293D-03 0.234294D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710715D+02 2 0.834301D-02 0.655295D+02 3 -0.641246D-05 0.150765D-03 0.236643D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755490D+02 2 0.898536D-02 0.694049D+02 3 0.130999D-04 0.230769D-03 0.245432D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789187D+02 2 0.950432D-02 0.722162D+02 3 0.413667D-04 0.339333D-03 0.255206D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827134D+02 2 0.101357D-01 0.752351D+02 3 0.123004D-03 0.635436D-03 0.279132D+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 0.671911D+02 0.781683D-02-0.162438D-04 2 0.781683D-02 0.620791D+02 0.107165D-03 3-0.162438D-04 0.107165D-03 0.230238D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687596D+02 0.802694D-02-0.127868D-04 2 0.802694D-02 0.634820D+02 0.122894D-03 3-0.127868D-04 0.122894D-03 0.232772D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696849D+02 0.815242D-02-0.104420D-04 2 0.815242D-02 0.643046D+02 0.133293D-03 3-0.104420D-04 0.133293D-03 0.234294D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710715D+02 0.834301D-02-0.641246D-05 2 0.834301D-02 0.655295D+02 0.150765D-03 3-0.641246D-05 0.150765D-03 0.236643D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755490D+02 0.898536D-02 0.130999D-04 2 0.898536D-02 0.694049D+02 0.230769D-03 3 0.130999D-04 0.230769D-03 0.245432D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789187D+02 0.950432D-02 0.413667D-04 2 0.950432D-02 0.722162D+02 0.339333D-03 3 0.413667D-04 0.339333D-03 0.255206D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827134D+02 0.101357D-01 0.123004D-03 2 0.101357D-01 0.752351D+02 0.635436D-03 3 0.123004D-03 0.635436D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:20:38 2008, MaxMem= 1009254400 cpu: 242.9 (Enter /share/apps//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 -10.23613 -10.23609 -10.22468 -10.21579 Alpha occ. eigenvalues -- -10.21577 -0.95214 -0.81303 -0.77174 -0.63800 Alpha occ. eigenvalues -- -0.63634 -0.53603 -0.48699 -0.48103 -0.44166 Alpha occ. eigenvalues -- -0.41209 -0.40106 -0.37458 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25060 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13659 0.14357 Alpha virt. eigenvalues -- 0.14805 0.17347 0.17600 0.21018 0.23349 Alpha virt. eigenvalues -- 0.26753 0.26811 0.28954 0.31172 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37815 0.40551 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43805 0.45217 0.48562 0.50339 Alpha virt. eigenvalues -- 0.56590 0.61633 0.63990 0.66331 0.67003 Alpha virt. eigenvalues -- 0.70498 0.71335 0.90013 1.05010 1.06400 Alpha virt. eigenvalues -- 1.07320 1.09282 1.14280 1.18980 1.20955 Alpha virt. eigenvalues -- 1.36770 1.44147 1.66473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164574 0.522425 0.522592 -0.044071 -0.032933 -0.044102 2 C 0.522425 5.408022 -0.228831 0.400540 0.335401 -0.040009 3 C 0.522592 -0.228831 5.407932 -0.040018 0.008780 0.400492 4 C -0.044071 0.400540 -0.040018 5.168184 -0.061205 -0.052695 5 H -0.032933 0.335401 0.008780 -0.061205 0.507730 -0.002107 6 C -0.044102 -0.040009 0.400492 -0.052695 -0.002107 5.168071 7 H -0.033023 0.008791 0.335338 -0.002107 0.000041 -0.061147 8 C -0.036489 -0.098016 -0.097996 0.533291 0.004771 0.533231 9 H 0.003458 -0.011787 0.001726 0.298365 0.003587 0.004888 10 H 0.003460 0.001724 -0.011748 0.004887 0.000006 0.298353 11 H -0.000298 0.003759 0.003751 -0.024965 -0.000083 -0.024959 7 8 9 10 11 1 N -0.033023 -0.036489 0.003458 0.003460 -0.000298 2 C 0.008791 -0.098016 -0.011787 0.001724 0.003759 3 C 0.335338 -0.097996 0.001726 -0.011748 0.003751 4 C -0.002107 0.533291 0.298365 0.004887 -0.024965 5 H 0.000041 0.004771 0.003587 0.000006 -0.000083 6 C -0.061147 0.533231 0.004888 0.298353 -0.024959 7 H 0.507948 0.004764 0.000006 0.003574 -0.000082 8 C 0.004764 5.029539 -0.014343 -0.014372 0.324423 9 H 0.000006 -0.014343 0.489192 -0.000076 -0.001720 10 H 0.003574 -0.014372 -0.000076 0.489195 -0.001720 11 H -0.000082 0.324423 -0.001720 -0.001720 0.488570 Mulliken atomic charges: 1 1 N -0.025594 2 C -0.302020 3 C -0.302017 4 C -0.180205 5 H 0.236011 6 C -0.180016 7 H 0.235897 8 C -0.168803 9 H 0.226705 10 H 0.226717 11 H 0.233325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025594 2 C -0.066009 3 C -0.066120 4 C 0.046500 5 H 0.000000 6 C 0.046701 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): = 442.1632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6781 Z= 0.0001 Tot= 2.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4051 YY= -36.8130 ZZ= -38.1984 XY= 0.0055 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0670 YY= -2.3408 ZZ= -3.7262 XY= 0.0055 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0111 YYY= 19.1852 ZZZ= 0.0002 XYY= -0.0169 XXY= -1.9568 XXZ= 0.0008 XZZ= 0.0018 YZZ= -1.3358 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4316 YYYY= -286.1883 ZZZZ= -42.0065 XXXY= -0.0096 XXXZ= -0.0002 YYYX= 0.0359 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6961 XXZZ= -59.4245 YYZZ= -57.7431 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0036 N-N= 2.038850362070D+02 E-N=-9.836395781396D+02 KE= 2.466918605606D+02 Exact polarizability: 67.191 0.008 62.079 0.000 0.000 23.024 Approx polarizability: 110.523 0.008 106.591 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:20:49 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:21:00 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8799840327 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 Tue Jul 29 02:21:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:21:22 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:21:33 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:21:44 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420734665 DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420734665 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=9.80D-06 MaxDP=1.14D-04 OVMax= 7.40D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420792438 Delta-E= -0.000000057772 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420792438 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=3.42D-06 MaxDP=9.24D-05 DE=-5.78D-08 OVMax= 1.04D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420793302 Delta-E= -0.000000000865 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420793302 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 9.48D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-02 0.485D+00 0.509D+00 Coeff: 0.573D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.65D-10 OVMax= 5.87D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420804555 Delta-E= -0.000000011252 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420804555 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 9.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.255D+00 0.295D+00 0.454D+00 Coeff: -0.303D-02 0.255D+00 0.295D+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= -248.239420804898 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 8.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420804898 IErMin= 5 ErrMin= 8.03D-07 ErrMax= 8.03D-07 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.612D-01 0.841D-01 0.233D+00 0.625D+00 Coeff: -0.295D-02 0.612D-01 0.841D-01 0.233D+00 0.625D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.28D-06 DE=-3.44D-10 OVMax= 2.36D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420804918 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420804918 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.675D-02 0.164D-01 0.832D-01 0.365D+00 0.530D+00 Coeff: -0.147D-02 0.675D-02 0.164D-01 0.832D-01 0.365D+00 0.530D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.52D-08 MaxDP=7.61D-07 DE=-1.91D-11 OVMax= 9.16D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420804922 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420804922 IErMin= 7 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 4.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.131D-02 0.569D-02 0.352D-01 0.170D+00 0.309D+00 Coeff-Com: 0.479D+00 Coeff: -0.675D-03 0.131D-02 0.569D-02 0.352D-01 0.170D+00 0.309D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.42D-07 DE=-4.15D-12 OVMax= 2.91D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420804923 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420804923 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: -0.794D-04-0.568D-03-0.405D-04 0.337D-02 0.211D-01 0.622D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.794D-04-0.568D-03-0.405D-04 0.337D-02 0.211D-01 0.622D-01 Coeff: 0.216D+00 0.698D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.97D-09 MaxDP=5.18D-08 DE=-1.14D-12 OVMax= 7.61D-08 SCF Done: E(RB+HF-LYP) = -248.239420805 A.U. after 8 cycles Convg = 0.2972D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466905271418D+02 PE=-9.836285423782D+02 EE= 2.848186103988D+02 Leave Link 502 at Tue Jul 29 02:21:59 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 02:22:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D-03 Max=2.97D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.77D-03 Max=4.04D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.86D-05 Max=9.06D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.09D-05 Max=6.57D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.80D-06 Max=1.17D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=6.47D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.41D-07 Max=1.13D-05 LinEq1: Iter= 17 NonCon= 5 RMS=7.55D-08 Max=1.43D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.21D-08 Max=4.86D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.37D-09 Max=5.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672023D+02 2 -0.353783D-02 0.620921D+02 3 -0.161328D-04 0.106947D-03 0.230255D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687711D+02 2 -0.360164D-02 0.634952D+02 3 -0.126641D-04 0.122670D-03 0.232790D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696966D+02 2 -0.363385D-02 0.643179D+02 3 -0.103118D-04 0.133066D-03 0.234313D+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 -0.367397D-02 0.655429D+02 3 -0.627011D-05 0.150532D-03 0.236662D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755619D+02 2 -0.372757D-02 0.694186D+02 3 0.132924D-04 0.230506D-03 0.245451D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789322D+02 2 -0.367761D-02 0.722301D+02 3 0.416137D-04 0.339013D-03 0.255223D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827276D+02 2 -0.350892D-02 0.752492D+02 3 0.123327D-03 0.634807D-03 0.279131D+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 0.672023D+02-0.353783D-02-0.161328D-04 2-0.353783D-02 0.620921D+02 0.106947D-03 3-0.161328D-04 0.106947D-03 0.230255D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687711D+02-0.360164D-02-0.126641D-04 2-0.360164D-02 0.634952D+02 0.122670D-03 3-0.126641D-04 0.122670D-03 0.232790D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696966D+02-0.363385D-02-0.103118D-04 2-0.363385D-02 0.643179D+02 0.133066D-03 3-0.103118D-04 0.133066D-03 0.234313D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710835D+02-0.367397D-02-0.627011D-05 2-0.367397D-02 0.655429D+02 0.150532D-03 3-0.627011D-05 0.150532D-03 0.236662D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755619D+02-0.372757D-02 0.132924D-04 2-0.372757D-02 0.694186D+02 0.230506D-03 3 0.132924D-04 0.230506D-03 0.245451D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789322D+02-0.367761D-02 0.416137D-04 2-0.367761D-02 0.722301D+02 0.339013D-03 3 0.416137D-04 0.339013D-03 0.255223D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827276D+02-0.350892D-02 0.123327D-03 2-0.350892D-02 0.752492D+02 0.634807D-03 3 0.123327D-03 0.634807D-03 0.279131D+02 Leave Link 1002 at Tue Jul 29 02:23:29 2008, MaxMem= 1009254400 cpu: 239.3 (Enter /share/apps//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 -10.23619 -10.23613 -10.22469 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95215 -0.81305 -0.77172 -0.63801 Alpha occ. eigenvalues -- -0.63629 -0.53599 -0.48697 -0.48098 -0.44162 Alpha occ. eigenvalues -- -0.41211 -0.40106 -0.37452 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13657 0.14356 Alpha virt. eigenvalues -- 0.14803 0.17336 0.17594 0.21020 0.23339 Alpha virt. eigenvalues -- 0.26755 0.26800 0.28954 0.31166 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36098 0.37812 0.40552 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43802 0.45228 0.48559 0.50344 Alpha virt. eigenvalues -- 0.56585 0.61633 0.63994 0.66331 0.66998 Alpha virt. eigenvalues -- 0.70504 0.71337 0.90012 1.05009 1.06391 Alpha virt. eigenvalues -- 1.07294 1.09285 1.14274 1.18958 1.20938 Alpha virt. eigenvalues -- 1.36756 1.44143 1.66464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164646 0.522594 0.522419 -0.044082 -0.033092 -0.044081 2 C 0.522594 5.408034 -0.228818 0.400284 0.335267 -0.040012 3 C 0.522419 -0.228818 5.408105 -0.040066 0.008794 0.400492 4 C -0.044082 0.400284 -0.040066 5.168252 -0.061129 -0.052672 5 H -0.033092 0.335267 0.008794 -0.061129 0.508311 -0.002109 6 C -0.044081 -0.040012 0.400492 -0.052672 -0.002109 5.168032 7 H -0.033030 0.008787 0.335330 -0.002108 0.000041 -0.061142 8 C -0.036495 -0.097957 -0.097968 0.533271 0.004764 0.533217 9 H 0.003458 -0.011723 0.001726 0.298368 0.003565 0.004884 10 H 0.003459 0.001725 -0.011750 0.004885 0.000006 0.298366 11 H -0.000297 0.003746 0.003750 -0.024953 -0.000082 -0.024952 7 8 9 10 11 1 N -0.033030 -0.036495 0.003458 0.003459 -0.000297 2 C 0.008787 -0.097957 -0.011723 0.001725 0.003746 3 C 0.335330 -0.097968 0.001726 -0.011750 0.003750 4 C -0.002108 0.533271 0.298368 0.004885 -0.024953 5 H 0.000041 0.004764 0.003565 0.000006 -0.000082 6 C -0.061142 0.533217 0.004884 0.298366 -0.024952 7 H 0.507971 0.004766 0.000006 0.003574 -0.000082 8 C 0.004766 5.029585 -0.014379 -0.014370 0.324399 9 H 0.000006 -0.014379 0.489141 -0.000076 -0.001718 10 H 0.003574 -0.014370 -0.000076 0.489186 -0.001720 11 H -0.000082 0.324399 -0.001718 -0.001720 0.488573 Mulliken atomic charges: 1 1 N -0.025501 2 C -0.301927 3 C -0.302014 4 C -0.180050 5 H 0.235663 6 C -0.180023 7 H 0.235887 8 C -0.168835 9 H 0.226748 10 H 0.226716 11 H 0.233336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025501 2 C -0.066264 3 C -0.066127 4 C 0.046698 5 H 0.000000 6 C 0.046693 7 H 0.000000 8 C 0.064501 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 2.6776 Z= 0.0001 Tot= 2.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4097 YY= -36.8094 ZZ= -38.1995 XY= 0.0042 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0632 YY= -2.3365 ZZ= -3.7267 XY= 0.0042 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= 19.1851 ZZZ= 0.0002 XYY= -0.0106 XXY= -1.9562 XXZ= 0.0008 XZZ= -0.0005 YZZ= -1.3326 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4822 YYYY= -286.1936 ZZZZ= -42.0079 XXXY= 0.0027 XXXZ= -0.0002 YYYX= 0.0319 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6872 XXZZ= -59.4299 YYZZ= -57.7491 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0025 N-N= 2.038799840327D+02 E-N=-9.836285417063D+02 KE= 2.466905271418D+02 Exact polarizability: 67.202 -0.004 62.092 0.000 0.000 23.026 Approx polarizability: 110.533 -0.003 106.608 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:23:40 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:23:52 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 203.8825083967 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 Tue Jul 29 02:24:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:24:15 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:24:26 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:24:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420985040 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420985040 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= -248.239421043664 Delta-E= -0.000000058624 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421043664 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= -248.239421044605 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421044605 IErMin= 3 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.173D+00 0.845D+00 Coeff: -0.176D-01 0.173D+00 0.845D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.93D-06 DE=-9.42D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421044643 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421044643 IErMin= 4 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-03-0.218D-01 0.534D-01 0.968D+00 Coeff: 0.740D-03-0.218D-01 0.534D-01 0.968D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=3.79D-07 DE=-3.73D-11 OVMax= 8.32D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421044644 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421044644 IErMin= 5 ErrMin= 5.26D-08 ErrMax= 5.26D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 4.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-03-0.150D-01 0.549D-02 0.467D+00 0.542D+00 Coeff: 0.788D-03-0.150D-01 0.549D-02 0.467D+00 0.542D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=2.26D-07 DE=-1.25D-12 OVMax= 2.61D-07 SCF Done: E(RB+HF-LYP) = -248.239421045 A.U. after 5 cycles Convg = 0.9183D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911932016D+02 PE=-9.836340566398D+02 EE= 2.848209339969D+02 Leave Link 502 at Tue Jul 29 02:24:52 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /share/apps//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 Tue Jul 29 02:25:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.64D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.78D-03 Max=4.33D-02 LinEq1: Iter= 10 NonCon= 21 RMS=6.51D-04 Max=2.10D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.05D-04 Max=3.70D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.39D-05 Max=8.63D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.43D-05 Max=5.78D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.57D-05 Max=5.34D-04 LinEq1: Iter= 15 NonCon= 16 RMS=4.99D-06 Max=7.84D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.26D-07 Max=9.64D-06 LinEq1: Iter= 17 NonCon= 7 RMS=7.48D-08 Max=1.48D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.27D-08 Max=4.69D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.09D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213955D-02 0.620856D+02 3 0.166626D-02 -0.627779D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221271D-02 0.634886D+02 3 0.158496D-02 -0.571189D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225935D-02 0.643113D+02 3 0.152779D-02 -0.536641D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233459D-02 0.655362D+02 3 0.142655D-02 -0.483559D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262902D-02 0.694118D+02 3 0.901997D-03 -0.308309D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.291359D-02 0.722232D+02 3 0.896758D-04 -0.191469D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.331397D-02 0.752421D+02 3 -0.237489D-02 -0.162313D-03 0.279132D+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 0.671968D+02 0.213955D-02 0.166626D-02 2 0.213955D-02 0.620856D+02-0.627779D-03 3 0.166626D-02-0.627779D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221271D-02 0.158496D-02 2 0.221271D-02 0.634886D+02-0.571189D-03 3 0.158496D-02-0.571189D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225935D-02 0.152779D-02 2 0.225935D-02 0.643113D+02-0.536641D-03 3 0.152779D-02-0.536641D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233459D-02 0.142655D-02 2 0.233459D-02 0.655362D+02-0.483559D-03 3 0.142655D-02-0.483559D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262902D-02 0.901997D-03 2 0.262902D-02 0.694118D+02-0.308309D-03 3 0.901997D-03-0.308309D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.291359D-02 0.896758D-04 2 0.291359D-02 0.722232D+02-0.191469D-03 3 0.896758D-04-0.191469D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331397D-02-0.237489D-02 2 0.331397D-02 0.752421D+02-0.162313D-03 3-0.237489D-02-0.162313D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:26:15 2008, MaxMem= 1009254400 cpu: 239.2 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508021 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180128 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0008 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0018 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0018 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0016 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0046 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0010 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= 0.0058 YYYX= 0.0339 YYYZ= 0.0008 ZZZX= -0.0037 ZZZY= 0.0023 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0061 YYXZ= 0.0028 ZZXY= -0.0006 N-N= 2.038825083967D+02 E-N=-9.836340566064D+02 KE= 2.466911932016D+02 Exact polarizability: 67.197 0.002 62.086 0.002 -0.001 23.025 Approx polarizability: 110.528 0.003 106.600 0.001 0.001 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:26:28 2008, MaxMem= 1009254400 cpu: 3.9 (Enter /share/apps//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 Tue Jul 29 02:26:39 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8825085545 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 Tue Jul 29 02:26:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:27:02 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:27:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:27:24 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420988698 DIIS: error= 1.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420988698 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= -248.239421047323 Delta-E= -0.000000058625 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421047323 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= -248.239421048264 Delta-E= -0.000000000941 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421048264 IErMin= 3 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.173D+00 0.845D+00 Coeff: -0.176D-01 0.173D+00 0.845D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.93D-06 DE=-9.41D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421048301 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421048301 IErMin= 4 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-03-0.222D-01 0.517D-01 0.970D+00 Coeff: 0.778D-03-0.222D-01 0.517D-01 0.970D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=3.80D-07 DE=-3.65D-11 OVMax= 8.33D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421048303 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421048303 IErMin= 5 ErrMin= 4.62D-08 ErrMax= 4.62D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 3.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-03-0.146D-01 0.457D-02 0.450D+00 0.560D+00 Coeff: 0.773D-03-0.146D-01 0.457D-02 0.450D+00 0.560D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.63D-09 MaxDP=2.12D-07 DE=-2.22D-12 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -248.239421048 A.U. after 5 cycles Convg = 0.8626D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911932844D+02 PE=-9.836340569788D+02 EE= 2.848209340916D+02 Leave Link 502 at Tue Jul 29 02:27:38 2008, MaxMem= 1009254400 cpu: 13.0 (Enter /share/apps//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 Tue Jul 29 02:27:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.65D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.39D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.83D-03 Max=4.48D-02 LinEq1: Iter= 10 NonCon= 21 RMS=7.63D-04 Max=2.02D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.25D-04 Max=3.27D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.38D-05 Max=1.00D-03 LinEq1: Iter= 13 NonCon= 21 RMS=4.59D-05 Max=8.76D-04 LinEq1: Iter= 14 NonCon= 20 RMS=2.93D-05 Max=5.33D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.38D-06 Max=8.61D-05 LinEq1: Iter= 16 NonCon= 10 RMS=6.26D-07 Max=9.66D-06 LinEq1: Iter= 17 NonCon= 6 RMS=7.40D-08 Max=1.48D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.18D-08 Max=4.51D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.81D-09 Max=6.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214033D-02 0.620856D+02 3 -0.169863D-02 0.841886D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221352D-02 0.634886D+02 3 -0.161041D-02 0.816747D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.226019D-02 0.643113D+02 3 -0.154854D-02 0.802994D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233546D-02 0.655362D+02 3 -0.143924D-02 0.784852D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263003D-02 0.694118D+02 3 -0.875599D-03 0.769582D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.291477D-02 0.722232D+02 3 -0.668437D-05 0.869806D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.331567D-02 0.752421D+02 3 0.262122D-02 0.143254D-02 0.279132D+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 0.671967D+02 0.214033D-02-0.169863D-02 2 0.214033D-02 0.620856D+02 0.841886D-03 3-0.169863D-02 0.841886D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221352D-02-0.161041D-02 2 0.221352D-02 0.634886D+02 0.816747D-03 3-0.161041D-02 0.816747D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.226019D-02-0.154854D-02 2 0.226019D-02 0.643113D+02 0.802994D-03 3-0.154854D-02 0.802994D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233546D-02-0.143924D-02 2 0.233546D-02 0.655362D+02 0.784852D-03 3-0.143924D-02 0.784852D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263003D-02-0.875599D-03 2 0.263003D-02 0.694118D+02 0.769582D-03 3-0.875599D-03 0.769582D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.291477D-02-0.668437D-05 2 0.291477D-02 0.722232D+02 0.869806D-03 3-0.668437D-05 0.869806D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331567D-02 0.262122D-02 2 0.331567D-02 0.752421D+02 0.143254D-02 3 0.262122D-02 0.143254D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:29:05 2008, MaxMem= 1009254400 cpu: 250.4 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508021 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180128 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0006 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0019 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= -0.0019 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0020 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0030 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0004 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0062 YYYX= 0.0339 YYYZ= -0.0001 ZZZX= 0.0037 ZZZY= -0.0023 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0061 YYXZ= -0.0030 ZZXY= -0.0006 N-N= 2.038825085545D+02 E-N=-9.836340570392D+02 KE= 2.466911932844D+02 Exact polarizability: 67.197 0.002 62.086 -0.002 0.001 23.025 Approx polarizability: 110.528 0.003 106.600 -0.001 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:29:16 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:29:27 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 203.8965733994 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 Tue Jul 29 02:29:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:29:50 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:30:00 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:30:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419295232 DIIS: error= 3.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419295232 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=2.71D-05 MaxDP=2.77D-04 OVMax= 2.63D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419713711 Delta-E= -0.000000418479 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419713711 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= -248.239419697286 Delta-E= 0.000000016426 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419713711 IErMin= 1 ErrMin= 3.16D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 5.72D-08 BMatP= 4.44D-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= 1.64D-08 OVMax= 1.57D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419761366 Delta-E= -0.000000064080 Rises=F Damp=F DIIS: error= 9.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419761366 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=-6.41D-08 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419764354 Delta-E= -0.000000002989 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419764354 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 0.361D-01 0.576D-01 0.168D+00 0.742D+00 Coeff: -0.381D-02 0.361D-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= -248.239419764450 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419764450 IErMin= 6 ErrMin= 3.58D-07 ErrMax= 3.58D-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: -0.833D-03-0.195D-02 0.865D-02 0.532D-01 0.336D+00 0.605D+00 Coeff: -0.833D-03-0.195D-02 0.865D-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=-9.58D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419764462 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419764462 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.29D-13 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-04-0.415D-02-0.141D-02 0.756D-02 0.730D-01 0.241D+00 Coeff-Com: 0.684D+00 Coeff: 0.339D-04-0.415D-02-0.141D-02 0.756D-02 0.730D-01 0.241D+00 Coeff: 0.684D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=3.50D-07 DE=-1.15D-11 OVMax= 5.66D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419764460 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -248.239419764462 IErMin= 8 ErrMin= 6.41D-08 ErrMax= 6.41D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.29D-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 0.457D-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 0.457D-01 Coeff: 0.398D+00 0.575D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=1.27D-07 DE= 1.53D-12 OVMax= 2.72D-07 SCF Done: E(RB+HF-LYP) = -248.239419764 A.U. after 8 cycles Convg = 0.8361D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466921701565D+02 PE=-9.836629540799D+02 EE= 2.848347907596D+02 Leave Link 502 at Tue Jul 29 02:30:28 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//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 Tue Jul 29 02:30:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.55D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.32D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.99D-03 Max=4.09D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.24D-03 Max=3.55D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.72D-04 Max=7.07D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.41D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.07D-05 Max=9.71D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.92D-05 Max=9.59D-04 LinEq1: Iter= 14 NonCon= 20 RMS=9.55D-06 Max=1.69D-04 LinEq1: Iter= 15 NonCon= 15 RMS=2.70D-06 Max=4.98D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.50D-07 Max=1.48D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.51D-07 Max=3.65D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.55D-08 Max=2.95D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.05D-09 Max=4.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671948D+02 2 0.595919D-02 0.620815D+02 3 -0.158840D-04 0.107176D-03 0.230274D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687628D+02 2 0.628176D-02 0.634840D+02 3 -0.123833D-04 0.122919D-03 0.232809D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696879D+02 2 0.648563D-02 0.643063D+02 3 -0.100119D-04 0.133328D-03 0.234332D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710742D+02 2 0.681202D-02 0.655308D+02 3 -0.594251D-05 0.150815D-03 0.236682D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755501D+02 2 0.807124D-02 0.694045D+02 3 0.136753D-04 0.230873D-03 0.245474D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789183D+02 2 0.928101D-02 0.722145D+02 3 0.418986D-04 0.339479D-03 0.255249D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827109D+02 2 0.109975D-01 0.752318D+02 3 0.122700D-03 0.635555D-03 0.279162D+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 0.671948D+02 0.595919D-02-0.158840D-04 2 0.595919D-02 0.620815D+02 0.107176D-03 3-0.158840D-04 0.107176D-03 0.230274D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687628D+02 0.628176D-02-0.123833D-04 2 0.628176D-02 0.634840D+02 0.122919D-03 3-0.123833D-04 0.122919D-03 0.232809D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696879D+02 0.648563D-02-0.100119D-04 2 0.648563D-02 0.643063D+02 0.133328D-03 3-0.100119D-04 0.133328D-03 0.234332D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710742D+02 0.681202D-02-0.594251D-05 2 0.681202D-02 0.655308D+02 0.150815D-03 3-0.594251D-05 0.150815D-03 0.236682D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755501D+02 0.807124D-02 0.136753D-04 2 0.807124D-02 0.694045D+02 0.230873D-03 3 0.136753D-04 0.230873D-03 0.245474D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789183D+02 0.928101D-02 0.418986D-04 2 0.928101D-02 0.722145D+02 0.339479D-03 3 0.418986D-04 0.339479D-03 0.255249D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827109D+02 0.109975D-01 0.122700D-03 2 0.109975D-01 0.752318D+02 0.635555D-03 3 0.122700D-03 0.635555D-03 0.279162D+02 Leave Link 1002 at Tue Jul 29 02:31:50 2008, MaxMem= 1009254400 cpu: 237.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23614 -10.23612 -10.22463 -10.21579 Alpha occ. eigenvalues -- -10.21577 -0.95217 -0.81315 -0.77172 -0.63800 Alpha occ. eigenvalues -- -0.63632 -0.53604 -0.48702 -0.48089 -0.44157 Alpha occ. eigenvalues -- -0.41218 -0.40110 -0.37454 -0.29407 -0.27350 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03701 -0.02597 0.11977 0.13654 0.14352 Alpha virt. eigenvalues -- 0.14806 0.17341 0.17591 0.21017 0.23346 Alpha virt. eigenvalues -- 0.26741 0.26807 0.28952 0.31164 0.34552 Alpha virt. eigenvalues -- 0.35211 0.36105 0.37819 0.40566 0.41503 Alpha virt. eigenvalues -- 0.43799 0.43807 0.45218 0.48572 0.50352 Alpha virt. eigenvalues -- 0.56613 0.61646 0.64008 0.66329 0.67013 Alpha virt. eigenvalues -- 0.70504 0.71338 0.90009 1.05003 1.06387 Alpha virt. eigenvalues -- 1.07314 1.09312 1.14250 1.18946 1.20945 Alpha virt. eigenvalues -- 1.36752 1.44156 1.66463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164707 0.522477 0.522556 -0.044074 -0.033017 -0.044183 2 C 0.522477 5.407988 -0.228830 0.400527 0.335338 -0.039950 3 C 0.522556 -0.228830 5.408312 -0.040159 0.008788 0.400572 4 C -0.044074 0.400527 -0.040159 5.168340 -0.061165 -0.052695 5 H -0.033017 0.335338 0.008788 -0.061165 0.508022 -0.002113 6 C -0.044183 -0.039950 0.400572 -0.052695 -0.002113 5.167023 7 H -0.033019 0.008773 0.335269 -0.002103 0.000041 -0.061047 8 C -0.036511 -0.098063 -0.097868 0.533287 0.004770 0.533434 9 H 0.003458 -0.011735 0.001735 0.298358 0.003573 0.004881 10 H 0.003471 0.001727 -0.011797 0.004898 0.000006 0.298248 11 H -0.000299 0.003748 0.003745 -0.025005 -0.000082 -0.024903 7 8 9 10 11 1 N -0.033019 -0.036511 0.003458 0.003471 -0.000299 2 C 0.008773 -0.098063 -0.011735 0.001727 0.003748 3 C 0.335269 -0.097868 0.001735 -0.011797 0.003745 4 C -0.002103 0.533287 0.298358 0.004898 -0.025005 5 H 0.000041 0.004770 0.003573 0.000006 -0.000082 6 C -0.061047 0.533434 0.004881 0.298248 -0.024903 7 H 0.507854 0.004753 0.000006 0.003562 -0.000083 8 C 0.004753 5.029458 -0.014374 -0.014431 0.324419 9 H 0.000006 -0.014374 0.489168 -0.000077 -0.001721 10 H 0.003562 -0.014431 -0.000077 0.489888 -0.001736 11 H -0.000083 0.324419 -0.001721 -0.001736 0.488486 Mulliken atomic charges: 1 1 N -0.025566 2 C -0.301999 3 C -0.302322 4 C -0.180207 5 H 0.235841 6 C -0.179266 7 H 0.235994 8 C -0.168873 9 H 0.226728 10 H 0.226241 11 H 0.233431 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025566 2 C -0.066158 3 C -0.066329 4 C 0.046521 5 H 0.000000 6 C 0.046975 7 H 0.000000 8 C 0.064557 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 2.6774 Z= 0.0001 Tot= 2.6774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4105 YY= -36.8111 ZZ= -38.1975 XY= 0.0090 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0625 YY= -2.3381 ZZ= -3.7245 XY= 0.0090 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0074 YYY= 19.1861 ZZZ= 0.0002 XYY= -0.0167 XXY= -1.9653 XXZ= 0.0008 XZZ= -0.0053 YZZ= -1.3328 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4153 YYYY= -286.1863 ZZZZ= -42.0021 XXXY= 0.0113 XXXZ= -0.0002 YYYX= 0.0401 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6859 XXZZ= -59.4159 YYZZ= -57.7440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0023 N-N= 2.038965733994D+02 E-N=-9.836629572238D+02 KE= 2.466921701565D+02 Exact polarizability: 67.195 0.006 62.082 0.000 0.000 23.027 Approx polarizability: 110.503 0.028 106.580 0.000 0.000 29.074 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:32:02 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:32:13 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8684552857 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 Tue Jul 29 02:32:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:32:35 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:32:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:32:57 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419296125 DIIS: error= 3.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419296125 IErMin= 1 ErrMin= 3.15D-05 ErrMax= 3.15D-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= -248.239419714360 Delta-E= -0.000000418235 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419714360 IErMin= 1 ErrMin= 3.15D-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= 0.213 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= -248.239419697829 Delta-E= 0.000000016531 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419714360 IErMin= 1 ErrMin= 3.15D-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= -248.239419761973 Delta-E= -0.000000064145 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419761973 IErMin= 4 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 2.84D-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= -248.239419764949 Delta-E= -0.000000002976 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419764949 IErMin= 5 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 9.18D-11 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.361D-01 0.576D-01 0.169D+00 0.741D+00 Coeff: -0.381D-02 0.361D-01 0.576D-01 0.169D+00 0.741D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=2.43D-06 DE=-2.98D-09 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419765045 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419765045 IErMin= 6 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 9.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-03-0.196D-02 0.861D-02 0.533D-01 0.335D+00 0.606D+00 Coeff: -0.831D-03-0.196D-02 0.861D-02 0.533D-01 0.335D+00 0.606D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=9.37D-07 DE=-9.58D-11 OVMax= 1.31D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419765055 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419765055 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 7.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-04-0.414D-02-0.142D-02 0.748D-02 0.721D-01 0.241D+00 Coeff-Com: 0.685D+00 Coeff: 0.350D-04-0.414D-02-0.142D-02 0.748D-02 0.721D-01 0.241D+00 Coeff: 0.685D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=3.51D-07 DE=-1.02D-11 OVMax= 5.60D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419765055 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419765055 IErMin= 8 ErrMin= 6.42D-08 ErrMax= 6.42D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 5.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.214D-02-0.211D-02-0.392D-02-0.101D-01 0.462D-01 Coeff-Com: 0.399D+00 0.573D+00 Coeff: 0.131D-03-0.214D-02-0.211D-02-0.392D-02-0.101D-01 0.462D-01 Coeff: 0.399D+00 0.573D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.28D-07 DE=-2.27D-13 OVMax= 2.73D-07 SCF Done: E(RB+HF-LYP) = -248.239419765 A.U. after 8 cycles Convg = 0.8353D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466902238543D+02 PE=-9.836051819107D+02 EE= 2.848070830057D+02 Leave Link 502 at Tue Jul 29 02:33:12 2008, MaxMem= 1009254400 cpu: 18.8 (Enter /share/apps//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 Tue Jul 29 02:33:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.53D-02 Max=3.90D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.53D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.30D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.56D-03 Max=3.91D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.95D-03 Max=3.70D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.75D-04 Max=7.14D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.13D-05 Max=7.12D-04 LinEq1: Iter= 13 NonCon= 21 RMS=2.96D-05 Max=5.40D-04 LinEq1: Iter= 14 NonCon= 20 RMS=8.47D-06 Max=1.16D-04 LinEq1: Iter= 15 NonCon= 14 RMS=2.37D-06 Max=5.86D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.53D-07 Max=1.37D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.31D-07 Max=2.60D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.60D-08 Max=2.88D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.60D-09 Max=4.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671988D+02 2 -0.167152D-02 0.620897D+02 3 -0.164918D-04 0.106938D-03 0.230219D+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 -0.184687D-02 0.634932D+02 3 -0.130668D-04 0.122646D-03 0.232752D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696936D+02 2 -0.195683D-02 0.643162D+02 3 -0.107409D-04 0.133032D-03 0.234275D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710809D+02 2 -0.213167D-02 0.655417D+02 3 -0.673932D-05 0.150483D-03 0.236623D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755609D+02 2 -0.279745D-02 0.694190D+02 3 0.127175D-04 0.230402D-03 0.245409D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789327D+02 2 -0.343354D-02 0.722318D+02 3 0.410828D-04 0.338868D-03 0.255180D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827302D+02 2 -0.434363D-02 0.752525D+02 3 0.123634D-03 0.634703D-03 0.279102D+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 0.671988D+02-0.167152D-02-0.164918D-04 2-0.167152D-02 0.620897D+02 0.106938D-03 3-0.164918D-04 0.106938D-03 0.230219D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687679D+02-0.184687D-02-0.130668D-04 2-0.184687D-02 0.634932D+02 0.122646D-03 3-0.130668D-04 0.122646D-03 0.232752D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696936D+02-0.195683D-02-0.107409D-04 2-0.195683D-02 0.643162D+02 0.133032D-03 3-0.107409D-04 0.133032D-03 0.234275D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710809D+02-0.213167D-02-0.673932D-05 2-0.213167D-02 0.655417D+02 0.150483D-03 3-0.673932D-05 0.150483D-03 0.236623D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755609D+02-0.279745D-02 0.127175D-04 2-0.279745D-02 0.694190D+02 0.230402D-03 3 0.127175D-04 0.230402D-03 0.245409D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789327D+02-0.343354D-02 0.410828D-04 2-0.343354D-02 0.722318D+02 0.338868D-03 3 0.410828D-04 0.338868D-03 0.255180D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827302D+02-0.434363D-02 0.123634D-03 2-0.434363D-02 0.752525D+02 0.634703D-03 3 0.123634D-03 0.634703D-03 0.279102D+02 Leave Link 1002 at Tue Jul 29 02:34:33 2008, MaxMem= 1009254400 cpu: 231.8 (Enter /share/apps//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 -10.22474 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95211 -0.81293 -0.77174 -0.63802 Alpha occ. eigenvalues -- -0.63631 -0.53598 -0.48694 -0.48112 -0.44171 Alpha occ. eigenvalues -- -0.41203 -0.40102 -0.37456 -0.29394 -0.27352 Alpha occ. eigenvalues -- -0.25063 Alpha virt. eigenvalues -- -0.03709 -0.02599 0.11963 0.13661 0.14361 Alpha virt. eigenvalues -- 0.14802 0.17342 0.17604 0.21020 0.23342 Alpha virt. eigenvalues -- 0.26765 0.26804 0.28957 0.31174 0.34554 Alpha virt. eigenvalues -- 0.35215 0.36092 0.37809 0.40537 0.41503 Alpha virt. eigenvalues -- 0.43789 0.43801 0.45228 0.48550 0.50330 Alpha virt. eigenvalues -- 0.56561 0.61621 0.63976 0.66333 0.66988 Alpha virt. eigenvalues -- 0.70497 0.71335 0.90016 1.05016 1.06404 Alpha virt. eigenvalues -- 1.07301 1.09255 1.14303 1.18992 1.20948 Alpha virt. eigenvalues -- 1.36774 1.44134 1.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164514 0.522542 0.522455 -0.044078 -0.033007 -0.043999 2 C 0.522542 5.408067 -0.228819 0.400298 0.335330 -0.040071 3 C 0.522455 -0.228819 5.407724 -0.039926 0.008786 0.400412 4 C -0.044078 0.400298 -0.039926 5.168095 -0.061169 -0.052673 5 H -0.033007 0.335330 0.008786 -0.061169 0.508019 -0.002102 6 C -0.043999 -0.040071 0.400412 -0.052673 -0.002102 5.169080 7 H -0.033034 0.008805 0.335399 -0.002112 0.000041 -0.061241 8 C -0.036474 -0.097910 -0.098096 0.533275 0.004766 0.533013 9 H 0.003458 -0.011775 0.001717 0.298375 0.003579 0.004891 10 H 0.003448 0.001723 -0.011701 0.004874 0.000006 0.298471 11 H -0.000296 0.003757 0.003756 -0.024913 -0.000082 -0.025008 7 8 9 10 11 1 N -0.033034 -0.036474 0.003458 0.003448 -0.000296 2 C 0.008805 -0.097910 -0.011775 0.001723 0.003757 3 C 0.335399 -0.098096 0.001717 -0.011701 0.003756 4 C -0.002112 0.533275 0.298375 0.004874 -0.024913 5 H 0.000041 0.004766 0.003579 0.000006 -0.000082 6 C -0.061241 0.533013 0.004891 0.298471 -0.025008 7 H 0.508065 0.004778 0.000006 0.003585 -0.000082 8 C 0.004778 5.029668 -0.014348 -0.014311 0.324404 9 H 0.000006 -0.014348 0.489166 -0.000076 -0.001718 10 H 0.003585 -0.014311 -0.000076 0.488491 -0.001704 11 H -0.000082 0.324404 -0.001718 -0.001704 0.488657 Mulliken atomic charges: 1 1 N -0.025529 2 C -0.301947 3 C -0.301709 4 C -0.180048 5 H 0.235833 6 C -0.180773 7 H 0.235790 8 C -0.168766 9 H 0.226725 10 H 0.227193 11 H 0.233230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025529 2 C -0.066114 3 C -0.065918 4 C 0.046677 5 H 0.000000 6 C 0.046420 7 H 0.000000 8 C 0.064464 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 2.6783 Z= 0.0001 Tot= 2.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4042 YY= -36.8112 ZZ= -38.2004 XY= 0.0007 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0677 YY= -2.3393 ZZ= -3.7284 XY= 0.0007 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0142 YYY= 19.1843 ZZZ= 0.0002 XYY= -0.0107 XXY= -1.9477 XXZ= 0.0008 XZZ= 0.0065 YZZ= -1.3356 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4985 YYYY= -286.1956 ZZZZ= -42.0123 XXXY= -0.0183 XXXZ= -0.0002 YYYX= 0.0277 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6974 XXZZ= -59.4384 YYZZ= -57.7482 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0012 N-N= 2.038684552857D+02 E-N=-9.836051787973D+02 KE= 2.466902238543D+02 Exact polarizability: 67.199 -0.002 62.090 0.000 0.000 23.022 Approx polarizability: 110.553 -0.023 106.619 0.000 0.000 29.066 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:34:45 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 Tue Jul 29 02:34:57 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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 203.8744290303 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 Tue Jul 29 02:35:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:35:19 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:35:30 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:35:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419467804 DIIS: error= 4.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419467804 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= -248.239419924041 Delta-E= -0.000000456237 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419924041 IErMin= 2 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 8.12D-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= -248.239419944125 Delta-E= -0.000000020084 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419944125 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 8.12D-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=1.06D-04 DE=-2.01D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420015985 Delta-E= -0.000000071860 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420015985 IErMin= 4 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 6.02D-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=8.78D-07 MaxDP=1.64D-05 DE=-7.19D-08 OVMax= 2.32D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420017747 Delta-E= -0.000000001763 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420017747 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 0.128D-01 0.412D-01 0.240D+00 0.709D+00 Coeff: -0.319D-02 0.128D-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= -248.239420017900 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420017900 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: -0.584D-03-0.957D-02 0.187D-02 0.107D+00 0.402D+00 0.498D+00 Coeff: -0.584D-03-0.957D-02 0.187D-02 0.107D+00 0.402D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.78D-08 MaxDP=1.78D-06 DE=-1.52D-10 OVMax= 2.34D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420017919 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420017919 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.728D-02-0.639D-02 0.133D-01 0.761D-01 0.268D+00 Coeff-Com: 0.656D+00 Coeff: 0.264D-03-0.728D-02-0.639D-02 0.133D-01 0.761D-01 0.268D+00 Coeff: 0.656D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=4.81D-07 DE=-1.90D-11 OVMax= 1.20D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239420017921 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420017921 IErMin= 8 ErrMin= 9.41D-08 ErrMax= 9.41D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.342D-02-0.422D-02-0.487D-02-0.414D-03 0.101D+00 Coeff-Com: 0.387D+00 0.525D+00 Coeff: 0.234D-03-0.342D-02-0.422D-02-0.487D-02-0.414D-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=-1.88D-12 OVMax= 4.77D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239420017921 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239420017921 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-02-0.981D-02 0.170D-01 Coeff-Com: 0.113D+00 0.256D+00 0.630D+00 Coeff: 0.834D-04-0.843D-03-0.134D-02-0.456D-02-0.981D-02 0.170D-01 Coeff: 0.113D+00 0.256D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=8.25D-08 DE=-7.39D-13 OVMax= 9.15D-08 SCF Done: E(RB+HF-LYP) = -248.239420018 A.U. after 9 cycles Convg = 0.3944D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466906606613D+02 PE=-9.836175034612D+02 EE= 2.848129937517D+02 Leave Link 502 at Tue Jul 29 02:35:57 2008, MaxMem= 1009254400 cpu: 21.0 (Enter /share/apps//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 Tue Jul 29 02:36:08 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.17D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.57D-02 Max=3.95D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.07D-02 Max=1.68D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.19D-03 Max=8.09D-02 LinEq1: Iter= 8 NonCon= 21 RMS=6.10D-03 Max=1.68D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.53D-03 Max=3.11D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.08D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.28D-04 Max=4.41D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.55D-05 Max=6.44D-04 LinEq1: Iter= 13 NonCon= 21 RMS=1.84D-05 Max=3.30D-04 LinEq1: Iter= 14 NonCon= 20 RMS=5.39D-06 Max=8.42D-05 LinEq1: Iter= 15 NonCon= 14 RMS=2.10D-06 Max=5.84D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.46D-07 Max=1.28D-05 LinEq1: Iter= 17 NonCon= 5 RMS=1.14D-07 Max=2.62D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.78D-08 Max=3.22D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.61D-09 Max=6.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672003D+02 2 0.457352D-02 0.620867D+02 3 -0.159489D-04 0.107351D-03 0.230253D+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 0.482906D-02 0.634903D+02 3 -0.124710D-04 0.123124D-03 0.232786D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696951D+02 2 0.498664D-02 0.643134D+02 3 -0.101151D-04 0.133549D-03 0.234308D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710823D+02 2 0.523329D-02 0.655390D+02 3 -0.607203D-05 0.151059D-03 0.236655D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755619D+02 2 0.613191D-02 0.694173D+02 3 0.134283D-04 0.231114D-03 0.245434D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789332D+02 2 0.693631D-02 0.722313D+02 3 0.415100D-04 0.339448D-03 0.255182D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827301D+02 2 0.801006D-02 0.752537D+02 3 0.121940D-03 0.633510D-03 0.278956D+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 0.672003D+02 0.457352D-02-0.159489D-04 2 0.457352D-02 0.620867D+02 0.107351D-03 3-0.159489D-04 0.107351D-03 0.230253D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687694D+02 0.482906D-02-0.124710D-04 2 0.482906D-02 0.634903D+02 0.123124D-03 3-0.124710D-04 0.123124D-03 0.232786D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696951D+02 0.498664D-02-0.101151D-04 2 0.498664D-02 0.643134D+02 0.133549D-03 3-0.101151D-04 0.133549D-03 0.234308D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710823D+02 0.523329D-02-0.607203D-05 2 0.523329D-02 0.655390D+02 0.151059D-03 3-0.607203D-05 0.151059D-03 0.236655D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755619D+02 0.613191D-02 0.134283D-04 2 0.613191D-02 0.694173D+02 0.231114D-03 3 0.134283D-04 0.231114D-03 0.245434D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789332D+02 0.693631D-02 0.415100D-04 2 0.693631D-02 0.722313D+02 0.339448D-03 3 0.415100D-04 0.339448D-03 0.255182D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827301D+02 0.801006D-02 0.121940D-03 2 0.801006D-02 0.752537D+02 0.633510D-03 3 0.121940D-03 0.633510D-03 0.278956D+02 Leave Link 1002 at Tue Jul 29 02:37:20 2008, MaxMem= 1009254400 cpu: 240.0 (Enter /share/apps//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 -10.23614 -10.22464 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95211 -0.81309 -0.77164 -0.63807 Alpha occ. eigenvalues -- -0.63623 -0.53600 -0.48695 -0.48109 -0.44160 Alpha occ. eigenvalues -- -0.41202 -0.40103 -0.37468 -0.29406 -0.27343 Alpha occ. eigenvalues -- -0.25060 Alpha virt. eigenvalues -- -0.03698 -0.02608 0.11966 0.13665 0.14355 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17599 0.21019 0.23350 Alpha virt. eigenvalues -- 0.26754 0.26807 0.28956 0.31162 0.34557 Alpha virt. eigenvalues -- 0.35210 0.36078 0.37821 0.40543 0.41500 Alpha virt. eigenvalues -- 0.43796 0.43814 0.45209 0.48548 0.50340 Alpha virt. eigenvalues -- 0.56605 0.61621 0.63983 0.66330 0.67003 Alpha virt. eigenvalues -- 0.70476 0.71332 0.90010 1.05014 1.06392 Alpha virt. eigenvalues -- 1.07301 1.09311 1.14292 1.18983 1.20943 Alpha virt. eigenvalues -- 1.36751 1.44145 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164583 0.522336 0.522654 -0.044094 -0.033016 -0.044157 2 C 0.522336 5.407894 -0.228715 0.400544 0.335355 -0.040132 3 C 0.522654 -0.228715 5.408075 -0.040094 0.008783 0.400214 4 C -0.044094 0.400544 -0.040094 5.168229 -0.061156 -0.052491 5 H -0.033016 0.335355 0.008783 -0.061156 0.508001 -0.002107 6 C -0.044157 -0.040132 0.400214 -0.052491 -0.002107 5.168777 7 H -0.033019 0.008793 0.335296 -0.002108 0.000041 -0.061171 8 C -0.036375 -0.097891 -0.098015 0.533153 0.004775 0.533314 9 H 0.003458 -0.011762 0.001728 0.298353 0.003573 0.004876 10 H 0.003455 0.001727 -0.011727 0.004866 0.000006 0.298368 11 H -0.000298 0.003761 0.003761 -0.024955 -0.000082 -0.025020 7 8 9 10 11 1 N -0.033019 -0.036375 0.003458 0.003455 -0.000298 2 C 0.008793 -0.097891 -0.011762 0.001727 0.003761 3 C 0.335296 -0.098015 0.001728 -0.011727 0.003761 4 C -0.002108 0.533153 0.298353 0.004866 -0.024955 5 H 0.000041 0.004775 0.003573 0.000006 -0.000082 6 C -0.061171 0.533314 0.004876 0.298368 -0.025020 7 H 0.508042 0.004774 0.000006 0.003578 -0.000082 8 C 0.004774 5.029023 -0.014327 -0.014319 0.324437 9 H 0.000006 -0.014327 0.489173 -0.000077 -0.001719 10 H 0.003578 -0.014319 -0.000077 0.488858 -0.001715 11 H -0.000082 0.324437 -0.001719 -0.001715 0.488628 Mulliken atomic charges: 1 1 N -0.025528 2 C -0.301909 3 C -0.301958 4 C -0.180247 5 H 0.235827 6 C -0.180471 7 H 0.235850 8 C -0.168548 9 H 0.226719 10 H 0.226979 11 H 0.233286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025528 2 C -0.066082 3 C -0.066107 4 C 0.046471 5 H 0.000000 6 C 0.046508 7 H 0.000000 8 C 0.064737 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 2.6770 Z= 0.0001 Tot= 2.6770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4045 YY= -36.8123 ZZ= -38.1997 XY= 0.0044 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0677 YY= -2.3401 ZZ= -3.7275 XY= 0.0044 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= 19.1623 ZZZ= 0.0002 XYY= -0.0135 XXY= -1.9591 XXZ= 0.0008 XZZ= 0.0011 YZZ= -1.3385 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4268 YYYY= -286.2470 ZZZZ= -42.0098 XXXY= 0.0102 XXXZ= -0.0002 YYYX= 0.0493 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6953 XXZZ= -59.4280 YYZZ= -57.7530 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0050 N-N= 2.038744290303D+02 E-N=-9.836175021115D+02 KE= 2.466906606613D+02 Exact polarizability: 67.200 0.005 62.087 0.000 0.000 23.025 Approx polarizability: 110.553 0.004 106.601 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:37:31 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:37:43 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8906037739 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 Tue Jul 29 02:37:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:38:05 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:38:15 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:38:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419197728 DIIS: error= 4.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419197728 IErMin= 1 ErrMin= 4.26D-05 ErrMax= 4.26D-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= -248.239419654154 Delta-E= -0.000000456427 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419654154 IErMin= 2 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 8.15D-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= 0.213 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=2.05D-04 DE=-4.56D-07 OVMax= 2.11D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419674613 Delta-E= -0.000000020459 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419674613 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.00D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.465D+00 0.557D+00 Coeff: -0.217D-01 0.465D+00 0.557D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=1.06D-04 DE=-2.05D-08 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419746306 Delta-E= -0.000000071693 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419746306 IErMin= 4 ErrMin= 6.57D-06 ErrMax= 6.57D-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 0.312D+00 0.468D+00 Coeff: -0.160D-01 0.237D+00 0.312D+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= -248.239419748081 Delta-E= -0.000000001775 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419748081 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 0.416D-01 0.240D+00 0.709D+00 Coeff: -0.320D-02 0.130D-01 0.416D-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= 6.04D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419748232 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419748232 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: -0.592D-03-0.952D-02 0.195D-02 0.107D+00 0.403D+00 0.498D+00 Coeff: -0.592D-03-0.952D-02 0.195D-02 0.107D+00 0.403D+00 0.498D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.85D-08 MaxDP=1.79D-06 DE=-1.51D-10 OVMax= 2.34D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419748252 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419748252 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.728D-02-0.638D-02 0.135D-01 0.768D-01 0.268D+00 Coeff-Com: 0.655D+00 Coeff: 0.260D-03-0.728D-02-0.638D-02 0.135D-01 0.768D-01 0.268D+00 Coeff: 0.655D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=4.85D-07 DE=-2.02D-11 OVMax= 1.21D-06 Cycle 8 Pass 1 IDiag 1: E= -248.239419748254 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419748254 IErMin= 8 ErrMin= 9.36D-08 ErrMax= 9.36D-08 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.341D-02-0.422D-02-0.486D-02-0.452D-03 0.100D+00 Coeff-Com: 0.386D+00 0.526D+00 Coeff: 0.233D-03-0.341D-02-0.422D-02-0.486D-02-0.452D-03 0.100D+00 Coeff: 0.386D+00 0.526D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.33D-07 DE=-1.76D-12 OVMax= 4.77D-07 Cycle 9 Pass 1 IDiag 1: E= -248.239419748255 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -248.239419748255 IErMin= 9 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 2.51D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-04-0.845D-03-0.135D-02-0.456D-02-0.983D-02 0.169D-01 Coeff-Com: 0.113D+00 0.257D+00 0.630D+00 Coeff: 0.835D-04-0.845D-03-0.135D-02-0.456D-02-0.983D-02 0.169D-01 Coeff: 0.113D+00 0.257D+00 0.630D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=8.27D-08 DE=-9.66D-13 OVMax= 9.12D-08 SCF Done: E(RB+HF-LYP) = -248.239419748 A.U. after 9 cycles Convg = 0.3947D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466917350631D+02 PE=-9.836506451909D+02 EE= 2.848288866056D+02 Leave Link 502 at Tue Jul 29 02:38:44 2008, MaxMem= 1009254400 cpu: 25.1 (Enter /share/apps//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 Tue Jul 29 02:38:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.13D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.52D-02 Max=3.88D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.55D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.87D-03 Max=6.28D-02 LinEq1: Iter= 8 NonCon= 21 RMS=4.81D-03 Max=1.38D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.46D-03 Max=3.02D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.23D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.32D-04 Max=4.47D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.27D-05 Max=1.15D-03 LinEq1: Iter= 13 NonCon= 21 RMS=4.56D-05 Max=9.37D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.86D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.92D-06 Max=6.61D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.39D-07 Max=1.09D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.00D-08 Max=8.42D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-08 Max=3.08D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.50D-09 Max=8.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671931D+02 2 -0.294770D-03 0.620845D+02 3 -0.164277D-04 0.106761D-03 0.230241D+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 -0.402336D-03 0.634869D+02 3 -0.129798D-04 0.122439D-03 0.232775D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696864D+02 2 -0.465483D-03 0.643091D+02 3 -0.106384D-04 0.132809D-03 0.234299D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710727D+02 2 -0.559645D-03 0.655334D+02 3 -0.661024D-05 0.150238D-03 0.236649D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755491D+02 2 -0.860489D-03 0.694063D+02 3 0.129649D-04 0.230161D-03 0.245449D+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 -0.108617D-02 0.722152D+02 3 0.414730D-04 0.338904D-03 0.255248D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827108D+02 2 -0.134524D-02 0.752307D+02 3 0.124403D-03 0.636777D-03 0.279309D+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 0.671931D+02-0.294770D-03-0.164277D-04 2-0.294770D-03 0.620845D+02 0.106761D-03 3-0.164277D-04 0.106761D-03 0.230241D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687613D+02-0.402336D-03-0.129798D-04 2-0.402336D-03 0.634869D+02 0.122439D-03 3-0.129798D-04 0.122439D-03 0.232775D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696864D+02-0.465483D-03-0.106384D-04 2-0.465483D-03 0.643091D+02 0.132809D-03 3-0.106384D-04 0.132809D-03 0.234299D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710727D+02-0.559645D-03-0.661024D-05 2-0.559645D-03 0.655334D+02 0.150238D-03 3-0.661024D-05 0.150238D-03 0.236649D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755491D+02-0.860489D-03 0.129649D-04 2-0.860489D-03 0.694063D+02 0.230161D-03 3 0.129649D-04 0.230161D-03 0.245449D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789176D+02-0.108617D-02 0.414730D-04 2-0.108617D-02 0.722152D+02 0.338904D-03 3 0.414730D-04 0.338904D-03 0.255248D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827108D+02-0.134524D-02 0.124403D-03 2-0.134524D-02 0.752307D+02 0.636777D-03 3 0.124403D-03 0.636777D-03 0.279309D+02 Leave Link 1002 at Tue Jul 29 02:40:09 2008, MaxMem= 1009254400 cpu: 246.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23615 -10.23605 -10.22472 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95217 -0.81299 -0.77182 -0.63794 Alpha occ. eigenvalues -- -0.63639 -0.53603 -0.48701 -0.48092 -0.44168 Alpha occ. eigenvalues -- -0.41218 -0.40109 -0.37442 -0.29394 -0.27359 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03711 -0.02588 0.11974 0.13651 0.14359 Alpha virt. eigenvalues -- 0.14804 0.17342 0.17595 0.21018 0.23338 Alpha virt. eigenvalues -- 0.26754 0.26803 0.28952 0.31175 0.34549 Alpha virt. eigenvalues -- 0.35215 0.36119 0.37806 0.40560 0.41507 Alpha virt. eigenvalues -- 0.43793 0.43794 0.45236 0.48574 0.50343 Alpha virt. eigenvalues -- 0.56570 0.61646 0.64002 0.66332 0.66998 Alpha virt. eigenvalues -- 0.70525 0.71341 0.90015 1.05005 1.06399 Alpha virt. eigenvalues -- 1.07314 1.09255 1.14261 1.18955 1.20950 Alpha virt. eigenvalues -- 1.36775 1.44145 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164637 0.522684 0.522357 -0.044059 -0.033009 -0.044026 2 C 0.522684 5.408162 -0.228934 0.400281 0.335313 -0.039889 3 C 0.522357 -0.228934 5.407963 -0.039990 0.008792 0.400771 4 C -0.044059 0.400281 -0.039990 5.168205 -0.061178 -0.052877 5 H -0.033009 0.335313 0.008792 -0.061178 0.508040 -0.002108 6 C -0.044026 -0.039889 0.400771 -0.052877 -0.002108 5.167325 7 H -0.033034 0.008785 0.335372 -0.002107 0.000041 -0.061117 8 C -0.036609 -0.098082 -0.097949 0.533409 0.004760 0.533134 9 H 0.003459 -0.011748 0.001724 0.298380 0.003578 0.004896 10 H 0.003465 0.001722 -0.011772 0.004906 0.000006 0.298351 11 H -0.000297 0.003744 0.003740 -0.024963 -0.000082 -0.024891 7 8 9 10 11 1 N -0.033034 -0.036609 0.003459 0.003465 -0.000297 2 C 0.008785 -0.098082 -0.011748 0.001722 0.003744 3 C 0.335372 -0.097949 0.001724 -0.011772 0.003740 4 C -0.002107 0.533409 0.298380 0.004906 -0.024963 5 H 0.000041 0.004760 0.003578 0.000006 -0.000082 6 C -0.061117 0.533134 0.004896 0.298351 -0.024891 7 H 0.507877 0.004756 0.000006 0.003569 -0.000083 8 C 0.004756 5.030102 -0.014394 -0.014423 0.324386 9 H 0.000006 -0.014394 0.489161 -0.000076 -0.001720 10 H 0.003569 -0.014423 -0.000076 0.489522 -0.001725 11 H -0.000083 0.324386 -0.001720 -0.001725 0.488516 Mulliken atomic charges: 1 1 N -0.025567 2 C -0.302038 3 C -0.302074 4 C -0.180007 5 H 0.235847 6 C -0.179568 7 H 0.235934 8 C -0.169090 9 H 0.226734 10 H 0.226454 11 H 0.233375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025567 2 C -0.066191 3 C -0.066140 4 C 0.046727 5 H 0.000000 6 C 0.046887 7 H 0.000000 8 C 0.064284 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 2.6787 Z= 0.0001 Tot= 2.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4102 YY= -36.8100 ZZ= -38.1982 XY= 0.0053 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0626 YY= -2.3372 ZZ= -3.7254 XY= 0.0053 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0136 YYY= 19.2080 ZZZ= 0.0002 XYY= -0.0140 XXY= -1.9539 XXZ= 0.0008 XZZ= 0.0002 YZZ= -1.3299 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4869 YYYY= -286.1350 ZZZZ= -42.0046 XXXY= -0.0171 XXXZ= -0.0002 YYYX= 0.0185 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6880 XXZZ= -59.4263 YYZZ= -57.7392 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0062 N-N= 2.038906037739D+02 E-N=-9.836506465412D+02 KE= 2.466917350631D+02 Exact polarizability: 67.193 0.000 62.085 0.000 0.000 23.024 Approx polarizability: 110.503 0.001 106.599 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:40:21 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:40:32 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8824995605 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 Tue Jul 29 02:40:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:40:54 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:41:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:41:16 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420474033 DIIS: error= 4.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420474033 IErMin= 1 ErrMin= 4.20D-05 ErrMax= 4.20D-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= -248.239420823564 Delta-E= -0.000000349531 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420823564 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=-3.50D-07 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420827344 Delta-E= -0.000000003780 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420827344 IErMin= 3 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02-0.283D-02 0.100D+01 Coeff: -0.105D-02-0.283D-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= 5.44D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420827372 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420827372 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 7.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.307D-01 0.217D+00 0.812D+00 Coeff: 0.210D-02-0.307D-01 0.217D+00 0.812D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=4.94D-07 DE=-2.84D-11 OVMax= 9.54D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420827375 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420827375 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.198D-01 0.744D-01 0.521D+00 0.423D+00 Coeff: 0.143D-02-0.198D-01 0.744D-01 0.521D+00 0.423D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=2.98D-07 DE=-2.79D-12 OVMax= 5.38D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420827377 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420827377 IErMin= 6 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.178D-02-0.112D-01 0.396D-01 0.160D+00 0.813D+00 Coeff: 0.146D-03-0.178D-02-0.112D-01 0.396D-01 0.160D+00 0.813D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=7.42D-08 DE=-2.10D-12 OVMax= 1.57D-07 SCF Done: E(RB+HF-LYP) = -248.239420827 A.U. after 6 cycles Convg = 0.6339D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911917504D+02 PE=-9.836340381562D+02 EE= 2.848209260179D+02 Leave Link 502 at Tue Jul 29 02:41:31 2008, MaxMem= 1009254400 cpu: 15.9 (Enter /share/apps//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 Tue Jul 29 02:41:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.71D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.48D-03 Max=2.79D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.95D-03 Max=4.91D-02 LinEq1: Iter= 10 NonCon= 21 RMS=9.13D-04 Max=2.61D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.22D-04 Max=2.62D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.54D-05 Max=1.31D-03 LinEq1: Iter= 13 NonCon= 21 RMS=4.14D-05 Max=9.43D-04 LinEq1: Iter= 14 NonCon= 20 RMS=2.63D-05 Max=7.11D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.37D-06 Max=8.54D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.25D-07 Max=9.65D-06 LinEq1: Iter= 17 NonCon= 8 RMS=7.43D-08 Max=1.47D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.22D-08 Max=4.61D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.99D-09 Max=6.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213434D-02 0.620856D+02 3 -0.897031D-02 0.398030D-02 0.230247D+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 0.220729D-02 0.634886D+02 3 -0.950102D-02 0.421977D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225381D-02 0.643113D+02 3 -0.982997D-02 0.436575D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.232887D-02 0.655363D+02 3 -0.103494D-01 0.459155D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262263D-02 0.694118D+02 3 -0.123587D-01 0.539107D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.290661D-02 0.722232D+02 3 -0.145747D-01 0.610436D-02 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.330608D-02 0.752422D+02 3 -0.197236D-01 0.723805D-02 0.279132D+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 0.671968D+02 0.213434D-02-0.897031D-02 2 0.213434D-02 0.620856D+02 0.398030D-02 3-0.897031D-02 0.398030D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.220729D-02-0.950102D-02 2 0.220729D-02 0.634886D+02 0.421977D-02 3-0.950102D-02 0.421977D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225381D-02-0.982997D-02 2 0.225381D-02 0.643113D+02 0.436575D-02 3-0.982997D-02 0.436575D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.232887D-02-0.103494D-01 2 0.232887D-02 0.655363D+02 0.459155D-02 3-0.103494D-01 0.459155D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262263D-02-0.123587D-01 2 0.262263D-02 0.694118D+02 0.539107D-02 3-0.123587D-01 0.539107D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.290661D-02-0.145747D-01 2 0.290661D-02 0.722232D+02 0.610436D-02 3-0.145747D-01 0.610436D-02 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.330608D-02-0.197236D-01 2 0.330608D-02 0.752422D+02 0.723805D-02 3-0.197236D-01 0.723805D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:43:05 2008, MaxMem= 1009254400 cpu: 257.0 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44144 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408026 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408017 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168049 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507960 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489192 -0.001720 11 H -0.000082 0.324412 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180128 5 H 0.235837 6 C -0.180018 7 H 0.235892 8 C -0.168820 9 H 0.226726 10 H 0.226715 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064510 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0005 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0018 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0018 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0179 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0078 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0053 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0073 XXXY= -0.0035 XXXZ= 0.0277 YYYX= 0.0339 YYYZ= -0.0148 ZZZX= 0.0233 ZZZY= -0.0137 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0079 YYXZ= 0.0089 ZZXY= -0.0006 N-N= 2.038824995605D+02 E-N=-9.836340371221D+02 KE= 2.466911917504D+02 Exact polarizability: 67.197 0.002 62.086 -0.009 0.004 23.025 Approx polarizability: 110.528 0.003 106.600 -0.020 0.009 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:43:16 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:43:28 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//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 203.8825002003 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 Tue Jul 29 02:43:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:43:56 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:44:07 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:44:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420502227 DIIS: error= 4.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420502227 IErMin= 1 ErrMin= 4.20D-05 ErrMax= 4.20D-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= -248.239420851757 Delta-E= -0.000000349530 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420851757 IErMin= 2 ErrMin= 3.62D-06 ErrMax= 3.62D-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=-3.50D-07 OVMax= 3.23D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420855538 Delta-E= -0.000000003780 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420855538 IErMin= 3 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02-0.284D-02 0.100D+01 Coeff: -0.105D-02-0.284D-02 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.80D-06 DE=-3.78D-09 OVMax= 5.44D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420855567 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420855567 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 7.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.307D-01 0.216D+00 0.812D+00 Coeff: 0.210D-02-0.307D-01 0.216D+00 0.812D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=4.97D-07 DE=-2.94D-11 OVMax= 9.54D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420855568 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420855568 IErMin= 4 ErrMin= 1.23D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.198D-01 0.744D-01 0.521D+00 0.423D+00 Coeff: 0.143D-02-0.198D-01 0.744D-01 0.521D+00 0.423D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.99D-07 DE=-1.31D-12 OVMax= 5.35D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420855570 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420855570 IErMin= 6 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 3.58D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.184D-02-0.109D-01 0.413D-01 0.162D+00 0.809D+00 Coeff: 0.151D-03-0.184D-02-0.109D-01 0.413D-01 0.162D+00 0.809D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=7.50D-08 DE=-1.48D-12 OVMax= 1.56D-07 SCF Done: E(RB+HF-LYP) = -248.239420856 A.U. after 6 cycles Convg = 0.6359D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911917877D+02 PE=-9.836340394614D+02 EE= 2.848209266179D+02 Leave Link 502 at Tue Jul 29 02:44:34 2008, MaxMem= 1009254400 cpu: 19.9 (Enter /share/apps//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 Tue Jul 29 02:44:47 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.71D-03 Max=6.38D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-03 Max=2.90D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.96D-03 Max=4.94D-02 LinEq1: Iter= 10 NonCon= 21 RMS=9.15D-04 Max=2.68D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.19D-04 Max=2.56D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.48D-05 Max=1.31D-03 LinEq1: Iter= 13 NonCon= 21 RMS=3.31D-05 Max=5.58D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.17D-05 Max=3.91D-04 LinEq1: Iter= 15 NonCon= 16 RMS=4.55D-06 Max=1.03D-04 LinEq1: Iter= 16 NonCon= 10 RMS=6.23D-07 Max=9.58D-06 LinEq1: Iter= 17 NonCon= 7 RMS=7.32D-08 Max=1.46D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.15D-08 Max=4.45D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.69D-09 Max=6.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213408D-02 0.620856D+02 3 0.893793D-02 -0.376619D-02 0.230247D+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 0.220701D-02 0.634886D+02 3 0.947557D-02 -0.397421D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225351D-02 0.643113D+02 3 0.980922D-02 -0.409940D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.232855D-02 0.655363D+02 3 0.103367D-01 -0.429025D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262228D-02 0.694118D+02 3 0.123851D-01 -0.492979D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.290633D-02 0.722232D+02 3 0.146577D-01 -0.542601D-02 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.330636D-02 0.752422D+02 3 0.199699D-01 -0.596781D-02 0.279132D+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 0.671968D+02 0.213408D-02 0.893793D-02 2 0.213408D-02 0.620856D+02-0.376619D-02 3 0.893793D-02-0.376619D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.220701D-02 0.947557D-02 2 0.220701D-02 0.634886D+02-0.397421D-02 3 0.947557D-02-0.397421D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225351D-02 0.980922D-02 2 0.225351D-02 0.643113D+02-0.409940D-02 3 0.980922D-02-0.409940D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.232855D-02 0.103367D-01 2 0.232855D-02 0.655363D+02-0.429025D-02 3 0.103367D-01-0.429025D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262228D-02 0.123851D-01 2 0.262228D-02 0.694118D+02-0.492979D-02 3 0.123851D-01-0.492979D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.290633D-02 0.146577D-01 2 0.290633D-02 0.722232D+02-0.542601D-02 3 0.146577D-01-0.542601D-02 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.330636D-02 0.199699D-01 2 0.330636D-02 0.752422D+02-0.596781D-02 3 0.199699D-01-0.596781D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:46:02 2008, MaxMem= 1009254400 cpu: 243.5 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43805 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408017 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168049 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507960 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489191 -0.001720 11 H -0.000082 0.324412 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180128 5 H 0.235837 6 C -0.180018 7 H 0.235892 8 C -0.168820 9 H 0.226726 10 H 0.226715 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064510 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0007 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0019 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= -0.0019 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0183 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0095 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0058 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0281 YYYX= 0.0339 YYYZ= 0.0154 ZZZX= -0.0234 ZZZY= 0.0137 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0078 YYXZ= -0.0091 ZZXY= -0.0006 N-N= 2.038825002003D+02 E-N=-9.836340384433D+02 KE= 2.466911917877D+02 Exact polarizability: 67.197 0.002 62.086 0.009 -0.004 23.025 Approx polarizability: 110.528 0.003 106.600 0.021 -0.009 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:46:14 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 Tue Jul 29 02:46:25 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//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 203.8865825512 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 Tue Jul 29 02:46:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:46:54 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:47:05 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:47:17 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420447376 DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420447376 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= -248.239420532185 Delta-E= -0.000000084809 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420532185 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=-8.48D-08 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420552322 Delta-E= -0.000000020138 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420552322 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-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 0.578D+00 Coeff: 0.154D-01 0.407D+00 0.578D+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= -248.239420570980 Delta-E= -0.000000018658 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420570980 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: 0.117D-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= -248.239420571623 Delta-E= -0.000000000642 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420571623 IErMin= 5 ErrMin= 5.65D-07 ErrMax= 5.65D-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: -0.181D-02 0.411D-01 0.715D-01 0.196D+00 0.693D+00 Coeff: -0.181D-02 0.411D-01 0.715D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.70D-06 DE=-6.42D-10 OVMax= 3.33D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420571646 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420571646 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 0.605D-01 0.378D+00 0.552D+00 Coeff: -0.120D-02 0.226D-02 0.860D-02 0.605D-01 0.378D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=6.27D-07 DE=-2.39D-11 OVMax= 1.14D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420571653 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420571653 IErMin= 7 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 4.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03-0.373D-03 0.169D-02 0.239D-01 0.173D+00 0.293D+00 Coeff-Com: 0.509D+00 Coeff: -0.548D-03-0.373D-03 0.169D-02 0.239D-01 0.173D+00 0.293D+00 Coeff: 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.03D-07 DE=-6.82D-12 OVMax= 3.26D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420571654 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420571654 IErMin= 8 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 2.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.901D-04-0.422D-03-0.346D-03 0.310D-02 0.317D-01 0.660D-01 Coeff-Com: 0.283D+00 0.617D+00 Coeff: -0.901D-04-0.422D-03-0.346D-03 0.310D-02 0.317D-01 0.660D-01 Coeff: 0.283D+00 0.617D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=7.93D-08 DE=-2.84D-13 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.239420572 A.U. after 8 cycles Convg = 0.4267D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923452962D+02 PE=-9.836431331468D+02 EE= 2.848247847278D+02 Leave Link 502 at Tue Jul 29 02:47:33 2008, MaxMem= 1009254400 cpu: 20.4 (Enter /share/apps//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 Tue Jul 29 02:47:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.43D-03 Max=3.23D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.84D-03 Max=4.04D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.72D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.28D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.69D-05 Max=8.34D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.44D-05 Max=8.02D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.69D-06 Max=1.12D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.98D-06 Max=6.43D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.45D-07 Max=1.16D-05 LinEq1: Iter= 17 NonCon= 6 RMS=8.55D-08 Max=1.65D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.69D-08 Max=5.68D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.32D-09 Max=6.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671821D+02 2 -0.457156D-02 0.620807D+02 3 -0.154761D-04 0.107437D-03 0.230238D+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 -0.471443D-02 0.634835D+02 3 -0.119888D-04 0.123173D-03 0.232772D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696757D+02 2 -0.479321D-02 0.643062D+02 3 -0.962508D-05 0.133577D-03 0.234295D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710622D+02 2 -0.490287D-02 0.655311D+02 3 -0.556557D-05 0.151054D-03 0.236643D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755394D+02 2 -0.517673D-02 0.694064D+02 3 0.140664D-04 0.231061D-03 0.245430D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789089D+02 2 -0.528493D-02 0.722177D+02 3 0.424678D-04 0.339589D-03 0.255200D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827033D+02 2 -0.528194D-02 0.752365D+02 3 0.124379D-03 0.635398D-03 0.279100D+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 0.671821D+02-0.457156D-02-0.154761D-04 2-0.457156D-02 0.620807D+02 0.107437D-03 3-0.154761D-04 0.107437D-03 0.230238D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687504D+02-0.471443D-02-0.119888D-04 2-0.471443D-02 0.634835D+02 0.123173D-03 3-0.119888D-04 0.123173D-03 0.232772D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696757D+02-0.479321D-02-0.962508D-05 2-0.479321D-02 0.643062D+02 0.133577D-03 3-0.962508D-05 0.133577D-03 0.234295D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710622D+02-0.490287D-02-0.556557D-05 2-0.490287D-02 0.655311D+02 0.151054D-03 3-0.556557D-05 0.151054D-03 0.236643D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755394D+02-0.517673D-02 0.140664D-04 2-0.517673D-02 0.694064D+02 0.231061D-03 3 0.140664D-04 0.231061D-03 0.245430D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789089D+02-0.528493D-02 0.424678D-04 2-0.528493D-02 0.722177D+02 0.339589D-03 3 0.424678D-04 0.339589D-03 0.255200D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827033D+02-0.528194D-02 0.124379D-03 2-0.528194D-02 0.752365D+02 0.635398D-03 3 0.124379D-03 0.635398D-03 0.279100D+02 Leave Link 1002 at Tue Jul 29 02:48:54 2008, MaxMem= 1009254400 cpu: 233.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23613 -10.23605 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95213 -0.81303 -0.77174 -0.63803 Alpha occ. eigenvalues -- -0.63632 -0.53605 -0.48697 -0.48104 -0.44167 Alpha occ. eigenvalues -- -0.41211 -0.40105 -0.37457 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03704 -0.02598 0.11970 0.13658 0.14363 Alpha virt. eigenvalues -- 0.14805 0.17347 0.17604 0.21020 0.23344 Alpha virt. eigenvalues -- 0.26753 0.26813 0.28955 0.31180 0.34554 Alpha virt. eigenvalues -- 0.35213 0.36092 0.37815 0.40550 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43803 0.45228 0.48558 0.50341 Alpha virt. eigenvalues -- 0.56586 0.61632 0.63988 0.66332 0.67000 Alpha virt. eigenvalues -- 0.70500 0.71337 0.90017 1.05010 1.06402 Alpha virt. eigenvalues -- 1.07323 1.09283 1.14285 1.18988 1.20964 Alpha virt. eigenvalues -- 1.36771 1.44145 1.66464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164575 0.522491 0.522633 -0.044074 -0.033016 -0.044117 2 C 0.522491 5.408051 -0.228905 0.400431 0.335347 -0.039986 3 C 0.522633 -0.228905 5.408215 -0.040033 0.008789 0.400529 4 C -0.044074 0.400431 -0.040033 5.168174 -0.061166 -0.052680 5 H -0.033016 0.335347 0.008789 -0.061166 0.508016 -0.002108 6 C -0.044117 -0.039986 0.400529 -0.052680 -0.002108 5.167999 7 H -0.033052 0.008809 0.335347 -0.002110 0.000041 -0.061119 8 C -0.036495 -0.098000 -0.097952 0.533293 0.004767 0.533272 9 H 0.003458 -0.011758 0.001727 0.298372 0.003575 0.004886 10 H 0.003461 0.001726 -0.011732 0.004884 0.000006 0.298322 11 H -0.000298 0.003753 0.003748 -0.024955 -0.000082 -0.024968 7 8 9 10 11 1 N -0.033052 -0.036495 0.003458 0.003461 -0.000298 2 C 0.008809 -0.098000 -0.011758 0.001726 0.003753 3 C 0.335347 -0.097952 0.001727 -0.011732 0.003748 4 C -0.002110 0.533293 0.298372 0.004884 -0.024955 5 H 0.000041 0.004767 0.003575 0.000006 -0.000082 6 C -0.061119 0.533272 0.004886 0.298322 -0.024968 7 H 0.507536 0.004756 0.000006 0.003581 -0.000083 8 C 0.004756 5.029474 -0.014358 -0.014367 0.324419 9 H 0.000006 -0.014358 0.489169 -0.000076 -0.001719 10 H 0.003581 -0.014367 -0.000076 0.489219 -0.001721 11 H -0.000083 0.324419 -0.001719 -0.001721 0.488577 Mulliken atomic charges: 1 1 N -0.025565 2 C -0.301959 3 C -0.302365 4 C -0.180135 5 H 0.235832 6 C -0.180030 7 H 0.236286 8 C -0.168810 9 H 0.226720 10 H 0.226697 11 H 0.233329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025565 2 C -0.066126 3 C -0.066079 4 C 0.046585 5 H 0.000000 6 C 0.046667 7 H 0.000000 8 C 0.064519 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 2.6775 Z= 0.0001 Tot= 2.6775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4073 YY= -36.8100 ZZ= -38.1982 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0645 YY= -2.3382 ZZ= -3.7264 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 19.1815 ZZZ= 0.0002 XYY= -0.0174 XXY= -1.9570 XXZ= 0.0008 XZZ= -0.0020 YZZ= -1.3352 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4388 YYYY= -286.1835 ZZZZ= -42.0065 XXXY= -0.0002 XXXZ= -0.0002 YYYX= 0.0452 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6853 XXZZ= -59.4202 YYZZ= -57.7447 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0028 N-N= 2.038865825512D+02 E-N=-9.836431342772D+02 KE= 2.466923452962D+02 Exact polarizability: 67.182 -0.005 62.081 0.000 0.000 23.024 Approx polarizability: 110.510 -0.003 106.594 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:49:06 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:49:19 2008, MaxMem= 1009254400 cpu: 5.2 (Enter /share/apps//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 203.8784414978 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 Tue Jul 29 02:49:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:49:41 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:49:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:50:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420514059 DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420514059 IErMin= 1 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 7.96D-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= -248.239420598759 Delta-E= -0.000000084700 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420598759 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 7.96D-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= -248.239420618856 Delta-E= -0.000000020096 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420618856 IErMin= 3 ErrMin= 1.56D-05 ErrMax= 1.56D-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: 0.152D-01 0.407D+00 0.578D+00 Coeff: 0.152D-01 0.407D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.38D-05 DE=-2.01D-08 OVMax= 6.79D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420637503 Delta-E= -0.000000018647 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420637503 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: 0.111D-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= -248.239420638146 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420638146 IErMin= 5 ErrMin= 5.63D-07 ErrMax= 5.63D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.412D-01 0.716D-01 0.196D+00 0.693D+00 Coeff: -0.182D-02 0.412D-01 0.716D-01 0.196D+00 0.693D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.69D-06 DE=-6.43D-10 OVMax= 3.32D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420638170 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420638170 IErMin= 6 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.44D-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=4.56D-08 MaxDP=6.26D-07 DE=-2.45D-11 OVMax= 1.14D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420638176 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420638176 IErMin= 7 ErrMin= 8.42D-08 ErrMax= 8.42D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 4.78D-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=2.03D-07 DE=-5.80D-12 OVMax= 3.26D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420638177 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420638177 IErMin= 8 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 2.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-04-0.423D-03-0.347D-03 0.308D-02 0.316D-01 0.660D-01 Coeff-Com: 0.284D+00 0.617D+00 Coeff: -0.897D-04-0.423D-03-0.347D-03 0.308D-02 0.316D-01 0.660D-01 Coeff: 0.284D+00 0.617D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=7.92D-08 DE=-7.96D-13 OVMax= 1.17D-07 SCF Done: E(RB+HF-LYP) = -248.239420638 A.U. after 8 cycles Convg = 0.4261D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900441814D+02 PE=-9.836249941306D+02 EE= 2.848170878132D+02 Leave Link 502 at Tue Jul 29 02:50:19 2008, MaxMem= 1009254400 cpu: 19.1 (Enter /share/apps//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 Tue Jul 29 02:50:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.21D-03 Max=2.56D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.49D-03 Max=3.83D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.31D-04 Max=4.45D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.72D-05 Max=9.86D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.34D-05 Max=8.16D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.90D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 12 RMS=1.92D-06 Max=6.54D-05 LinEq1: Iter= 16 NonCon= 10 RMS=5.45D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 6 RMS=7.04D-08 Max=1.12D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.06D-08 Max=4.28D-07 LinEq1: Iter= 19 NonCon= 1 RMS=5.97D-09 Max=1.02D-07 LinEq1: Iter= 20 NonCon= 0 RMS=7.97D-10 Max=7.58D-09 Linear equations converged to 1.000D-08 1.000D-07 after 20 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672114D+02 2 0.886924D-02 0.620906D+02 3 -0.169006D-04 0.106676D-03 0.230255D+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 0.915946D-02 0.634936D+02 3 -0.134623D-04 0.122391D-03 0.232789D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697058D+02 2 0.933213D-02 0.643163D+02 3 -0.111289D-04 0.132783D-03 0.234312D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710929D+02 2 0.959316D-02 0.655414D+02 3 -0.711739D-05 0.150243D-03 0.236662D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755716D+02 2 0.104586D-01 0.694171D+02 3 0.123254D-04 0.230213D-03 0.245453D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789421D+02 2 0.111377D-01 0.722286D+02 3 0.405118D-04 0.338757D-03 0.255230D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827377D+02 2 0.119368D-01 0.752477D+02 3 0.121950D-03 0.634845D-03 0.279163D+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 0.672114D+02 0.886924D-02-0.169006D-04 2 0.886924D-02 0.620906D+02 0.106676D-03 3-0.169006D-04 0.106676D-03 0.230255D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687803D+02 0.915946D-02-0.134623D-04 2 0.915946D-02 0.634936D+02 0.122391D-03 3-0.134623D-04 0.122391D-03 0.232789D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697058D+02 0.933213D-02-0.111289D-04 2 0.933213D-02 0.643163D+02 0.132783D-03 3-0.111289D-04 0.132783D-03 0.234312D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710929D+02 0.959316D-02-0.711739D-05 2 0.959316D-02 0.655414D+02 0.150243D-03 3-0.711739D-05 0.150243D-03 0.236662D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755716D+02 0.104586D-01 0.123254D-04 2 0.104586D-01 0.694171D+02 0.230213D-03 3 0.123254D-04 0.230213D-03 0.245453D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789421D+02 0.111377D-01 0.405118D-04 2 0.111377D-01 0.722286D+02 0.338757D-03 3 0.405118D-04 0.338757D-03 0.255230D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827377D+02 0.119368D-01 0.121950D-03 2 0.119368D-01 0.752477D+02 0.634845D-03 3 0.121950D-03 0.634845D-03 0.279163D+02 Leave Link 1002 at Tue Jul 29 02:51:39 2008, MaxMem= 1009254400 cpu: 231.8 (Enter /share/apps//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 -10.23615 -10.22469 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95215 -0.81305 -0.77172 -0.63798 Alpha occ. eigenvalues -- -0.63631 -0.53598 -0.48699 -0.48097 -0.44161 Alpha occ. eigenvalues -- -0.41209 -0.40106 -0.37453 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14351 Alpha virt. eigenvalues -- 0.14804 0.17335 0.17590 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26755 0.26798 0.28954 0.31157 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36105 0.37812 0.40552 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45218 0.48564 0.50342 Alpha virt. eigenvalues -- 0.56588 0.61635 0.63996 0.66330 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90008 1.05010 1.06389 Alpha virt. eigenvalues -- 1.07292 1.09284 1.14268 1.18950 1.20929 Alpha virt. eigenvalues -- 1.36755 1.44145 1.66474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164645 0.522528 0.522378 -0.044078 -0.033009 -0.044065 2 C 0.522528 5.408004 -0.228744 0.400394 0.335321 -0.040035 3 C 0.522378 -0.228744 5.407824 -0.040051 0.008786 0.400454 4 C -0.044078 0.400394 -0.040051 5.168260 -0.061168 -0.052687 5 H -0.033009 0.335321 0.008786 -0.061168 0.508025 -0.002107 6 C -0.044065 -0.040035 0.400454 -0.052687 -0.002107 5.168103 7 H -0.033001 0.008769 0.335320 -0.002105 0.000041 -0.061169 8 C -0.036489 -0.097973 -0.098012 0.533269 0.004769 0.533176 9 H 0.003459 -0.011752 0.001725 0.298362 0.003576 0.004886 10 H 0.003459 0.001723 -0.011766 0.004888 0.000006 0.298398 11 H -0.000297 0.003752 0.003753 -0.024964 -0.000082 -0.024943 7 8 9 10 11 1 N -0.033001 -0.036489 0.003459 0.003459 -0.000297 2 C 0.008769 -0.097973 -0.011752 0.001723 0.003752 3 C 0.335320 -0.098012 0.001725 -0.011766 0.003753 4 C -0.002105 0.533269 0.298362 0.004888 -0.024964 5 H 0.000041 0.004769 0.003576 0.000006 -0.000082 6 C -0.061169 0.533176 0.004886 0.298398 -0.024943 7 H 0.508382 0.004774 0.000006 0.003566 -0.000082 8 C 0.004774 5.029649 -0.014363 -0.014375 0.324404 9 H 0.000006 -0.014363 0.489165 -0.000076 -0.001720 10 H 0.003566 -0.014375 -0.000076 0.489162 -0.001719 11 H -0.000082 0.324404 -0.001720 -0.001719 0.488567 Mulliken atomic charges: 1 1 N -0.025530 2 C -0.301988 3 C -0.301667 4 C -0.180120 5 H 0.235842 6 C -0.180009 7 H 0.235499 8 C -0.168828 9 H 0.226733 10 H 0.226736 11 H 0.233332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025530 2 C -0.066146 3 C -0.066168 4 C 0.046613 5 H 0.000000 6 C 0.046727 7 H 0.000000 8 C 0.064503 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6782 Z= 0.0001 Tot= 2.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4075 YY= -36.8123 ZZ= -38.1997 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0657 YY= -2.3392 ZZ= -3.7265 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= 19.1888 ZZZ= 0.0002 XYY= -0.0101 XXY= -1.9560 XXZ= 0.0008 XZZ= 0.0032 YZZ= -1.3332 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4749 YYYY= -286.1984 ZZZZ= -42.0080 XXXY= -0.0068 XXXZ= -0.0002 YYYX= 0.0225 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6980 XXZZ= -59.4342 YYZZ= -57.7475 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0039 N-N= 2.038784414978D+02 E-N=-9.836249930003D+02 KE= 2.466900441814D+02 Exact polarizability: 67.211 0.009 62.091 0.000 0.000 23.025 Approx polarizability: 110.546 0.008 106.605 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:51:51 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:52:02 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8850416437 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 Tue Jul 29 02:52:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:52:24 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:52:35 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:52:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420771133 DIIS: error= 1.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420771133 IErMin= 1 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 4.31D-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= 7.39D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420829049 Delta-E= -0.000000057916 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420829049 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.31D-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=-5.79D-08 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420829924 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420829924 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: 0.584D-02 0.485D+00 0.509D+00 Coeff: 0.584D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.25D-05 DE=-8.75D-10 OVMax= 5.88D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420841204 Delta-E= -0.000000011280 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420841204 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-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: -0.298D-02 0.254D+00 0.294D+00 0.454D+00 Coeff: -0.298D-02 0.254D+00 0.294D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=5.68D-06 DE=-1.13D-08 OVMax= 9.36D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420841547 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420841547 IErMin= 5 ErrMin= 8.05D-07 ErrMax= 8.05D-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 0.611D-01 0.840D-01 0.233D+00 0.625D+00 Coeff: -0.294D-02 0.611D-01 0.840D-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= 2.37D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420841568 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420841568 IErMin= 6 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.674D-02 0.164D-01 0.834D-01 0.365D+00 0.530D+00 Coeff: -0.147D-02 0.674D-02 0.164D-01 0.834D-01 0.365D+00 0.530D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=7.62D-07 DE=-2.02D-11 OVMax= 9.18D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420841572 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420841572 IErMin= 7 ErrMin= 7.28D-08 ErrMax= 7.28D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-03 0.131D-02 0.569D-02 0.353D-01 0.170D+00 0.309D+00 Coeff-Com: 0.479D+00 Coeff: -0.676D-03 0.131D-02 0.569D-02 0.353D-01 0.170D+00 0.309D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.42D-07 DE=-4.38D-12 OVMax= 2.92D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420841573 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420841573 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-03-0.394D-04 0.338D-02 0.211D-01 0.622D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.796D-04-0.567D-03-0.394D-04 0.338D-02 0.211D-01 0.622D-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=-7.39D-13 OVMax= 7.62D-08 SCF Done: E(RB+HF-LYP) = -248.239420842 A.U. after 8 cycles Convg = 0.2978D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466918621940D+02 PE=-9.836395895262D+02 EE= 2.848232648469D+02 Leave Link 502 at Tue Jul 29 02:53:01 2008, MaxMem= 1009254400 cpu: 18.8 (Enter /share/apps//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 Tue Jul 29 02:53:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D-03 Max=2.97D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.77D-03 Max=4.04D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.14D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.86D-05 Max=9.08D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.09D-05 Max=6.58D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.81D-06 Max=1.17D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=6.48D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.42D-07 Max=1.13D-05 LinEq1: Iter= 17 NonCon= 5 RMS=7.55D-08 Max=1.43D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.20D-08 Max=4.85D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.36D-09 Max=5.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671911D+02 2 -0.353371D-02 0.620791D+02 3 -0.158952D-04 0.107381D-03 0.230238D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687596D+02 2 -0.359748D-02 0.634820D+02 3 -0.124169D-04 0.123117D-03 0.232772D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696849D+02 2 -0.362967D-02 0.643046D+02 3 -0.100587D-04 0.133521D-03 0.234294D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710715D+02 2 -0.366978D-02 0.655295D+02 3 -0.600768D-05 0.151000D-03 0.236643D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755490D+02 2 -0.372343D-02 0.694049D+02 3 0.135921D-04 0.231027D-03 0.245432D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789187D+02 2 -0.367360D-02 0.722162D+02 3 0.419607D-04 0.339615D-03 0.255206D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827134D+02 2 -0.350517D-02 0.752350D+02 3 0.123832D-03 0.635773D-03 0.279132D+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 0.671911D+02-0.353371D-02-0.158952D-04 2-0.353371D-02 0.620791D+02 0.107381D-03 3-0.158952D-04 0.107381D-03 0.230238D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687596D+02-0.359748D-02-0.124169D-04 2-0.359748D-02 0.634820D+02 0.123117D-03 3-0.124169D-04 0.123117D-03 0.232772D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696849D+02-0.362967D-02-0.100587D-04 2-0.362967D-02 0.643046D+02 0.133521D-03 3-0.100587D-04 0.133521D-03 0.234294D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710715D+02-0.366978D-02-0.600768D-05 2-0.366978D-02 0.655295D+02 0.151000D-03 3-0.600768D-05 0.151000D-03 0.236643D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755490D+02-0.372343D-02 0.135921D-04 2-0.372343D-02 0.694049D+02 0.231027D-03 3 0.135921D-04 0.231027D-03 0.245432D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789187D+02-0.367360D-02 0.419607D-04 2-0.367360D-02 0.722162D+02 0.339615D-03 3 0.419607D-04 0.339615D-03 0.255206D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827134D+02-0.350517D-02 0.123832D-03 2-0.350517D-02 0.752350D+02 0.635773D-03 3 0.123832D-03 0.635773D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 02:54:26 2008, MaxMem= 1009254400 cpu: 240.0 (Enter /share/apps//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 -10.23614 -10.23608 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21577 -0.95214 -0.81303 -0.77174 -0.63800 Alpha occ. eigenvalues -- -0.63634 -0.53603 -0.48699 -0.48103 -0.44166 Alpha occ. eigenvalues -- -0.41209 -0.40106 -0.37458 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25060 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13659 0.14357 Alpha virt. eigenvalues -- 0.14805 0.17347 0.17601 0.21018 0.23349 Alpha virt. eigenvalues -- 0.26753 0.26811 0.28954 0.31172 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37815 0.40551 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43805 0.45217 0.48562 0.50339 Alpha virt. eigenvalues -- 0.56590 0.61633 0.63990 0.66331 0.67003 Alpha virt. eigenvalues -- 0.70498 0.71335 0.90013 1.05010 1.06400 Alpha virt. eigenvalues -- 1.07321 1.09282 1.14280 1.18980 1.20955 Alpha virt. eigenvalues -- 1.36770 1.44147 1.66473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164573 0.522596 0.522421 -0.044087 -0.033009 -0.044086 2 C 0.522596 5.407941 -0.228831 0.400413 0.335338 -0.039987 3 C 0.522421 -0.228831 5.408013 -0.040041 0.008789 0.400620 4 C -0.044087 0.400413 -0.040041 5.168237 -0.061169 -0.052695 5 H -0.033009 0.335338 0.008789 -0.061169 0.508009 -0.002107 6 C -0.044086 -0.039987 0.400620 -0.052695 -0.002107 5.168017 7 H -0.032947 0.008782 0.335401 -0.002106 0.000041 -0.061182 8 C -0.036489 -0.098001 -0.098011 0.533288 0.004767 0.533234 9 H 0.003459 -0.011754 0.001725 0.298360 0.003576 0.004887 10 H 0.003460 0.001725 -0.011781 0.004888 0.000006 0.298358 11 H -0.000298 0.003753 0.003757 -0.024963 -0.000082 -0.024962 7 8 9 10 11 1 N -0.032947 -0.036489 0.003459 0.003460 -0.000298 2 C 0.008782 -0.098001 -0.011754 0.001725 0.003753 3 C 0.335401 -0.098011 0.001725 -0.011781 0.003757 4 C -0.002106 0.533288 0.298360 0.004888 -0.024963 5 H 0.000041 0.004767 0.003576 0.000006 -0.000082 6 C -0.061182 0.533234 0.004887 0.298358 -0.024962 7 H 0.507668 0.004769 0.000006 0.003585 -0.000083 8 C 0.004769 5.029538 -0.014362 -0.014353 0.324423 9 H 0.000006 -0.014362 0.489171 -0.000076 -0.001719 10 H 0.003585 -0.014353 -0.000076 0.489216 -0.001721 11 H -0.000083 0.324423 -0.001719 -0.001721 0.488570 Mulliken atomic charges: 1 1 N -0.025594 2 C -0.301975 3 C -0.302063 4 C -0.180124 5 H 0.235842 6 C -0.180097 7 H 0.236066 8 C -0.168803 9 H 0.226727 10 H 0.226695 11 H 0.233325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025594 2 C -0.066132 3 C -0.065996 4 C 0.046603 5 H 0.000000 6 C 0.046598 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): = 442.1632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 2.6781 Z= 0.0001 Tot= 2.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4051 YY= -36.8130 ZZ= -38.1984 XY= 0.0042 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0670 YY= -2.3408 ZZ= -3.7262 XY= 0.0042 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= 19.1852 ZZZ= 0.0002 XYY= -0.0106 XXY= -1.9568 XXZ= 0.0008 XZZ= -0.0005 YZZ= -1.3358 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4316 YYYY= -286.1883 ZZZZ= -42.0065 XXXY= 0.0027 XXXZ= -0.0002 YYYX= 0.0319 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6961 XXZZ= -59.4245 YYZZ= -57.7431 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0025 N-N= 2.038850416437D+02 E-N=-9.836395901994D+02 KE= 2.466918621940D+02 Exact polarizability: 67.191 -0.004 62.079 0.000 0.000 23.024 Approx polarizability: 110.523 -0.003 106.591 0.000 0.000 29.069 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:54:37 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:54:48 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8799786065 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 Tue Jul 29 02:54:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:55:10 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:55:22 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:55:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420726240 DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420726240 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 4.31D-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= -248.239420784124 Delta-E= -0.000000057884 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420784124 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.31D-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=9.27D-05 DE=-5.79D-08 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420785008 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420785008 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.52D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-02 0.485D+00 0.509D+00 Coeff: 0.579D-02 0.485D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=4.26D-05 DE=-8.84D-10 OVMax= 5.89D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420796302 Delta-E= -0.000000011294 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420796302 IErMin= 4 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 9.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.254D+00 0.295D+00 0.454D+00 Coeff: -0.300D-02 0.254D+00 0.295D+00 0.454D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=5.67D-06 DE=-1.13D-08 OVMax= 9.36D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420796646 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420796646 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-02 0.612D-01 0.841D-01 0.233D+00 0.625D+00 Coeff: -0.294D-02 0.612D-01 0.841D-01 0.233D+00 0.625D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.29D-06 DE=-3.44D-10 OVMax= 2.37D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420796667 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420796667 IErMin= 6 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.674D-02 0.164D-01 0.832D-01 0.365D+00 0.530D+00 Coeff: -0.146D-02 0.674D-02 0.164D-01 0.832D-01 0.365D+00 0.530D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=7.62D-07 DE=-2.05D-11 OVMax= 9.18D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420796670 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420796670 IErMin= 7 ErrMin= 7.29D-08 ErrMax= 7.29D-08 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 4.10D-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 0.309D+00 Coeff-Com: 0.479D+00 Coeff: -0.675D-03 0.131D-02 0.568D-02 0.352D-01 0.170D+00 0.309D+00 Coeff: 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.43D-07 DE=-3.52D-12 OVMax= 2.92D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420796671 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420796671 IErMin= 8 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 3.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-04-0.567D-03-0.404D-04 0.337D-02 0.211D-01 0.622D-01 Coeff-Com: 0.216D+00 0.698D+00 Coeff: -0.796D-04-0.567D-03-0.404D-04 0.337D-02 0.211D-01 0.622D-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=-1.02D-12 OVMax= 7.62D-08 SCF Done: E(RB+HF-LYP) = -248.239420797 A.U. after 8 cycles Convg = 0.2976D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466905255135D+02 PE=-9.836285303386D+02 EE= 2.848186054220D+02 Leave Link 502 at Tue Jul 29 02:55:52 2008, MaxMem= 1009254400 cpu: 21.1 (Enter /share/apps//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 Tue Jul 29 02:56:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.26D-03 Max=2.47D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.60D-03 Max=3.95D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.37D-05 Max=8.90D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.16D-05 Max=6.48D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.91D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.93D-06 Max=6.49D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.41D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 6 RMS=7.13D-08 Max=1.38D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.12D-08 Max=4.24D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.62D-09 Max=7.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672023D+02 2 0.783267D-02 0.620921D+02 3 -0.164810D-04 0.106732D-03 0.230255D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687711D+02 2 0.804362D-02 0.634952D+02 3 -0.130336D-04 0.122447D-03 0.232790D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696966D+02 2 0.816960D-02 0.643179D+02 3 -0.106947D-04 0.132838D-03 0.234313D+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 0.836093D-02 0.655429D+02 3 -0.667453D-05 0.150298D-03 0.236662D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755619D+02 2 0.900563D-02 0.694186D+02 3 0.128004D-04 0.230247D-03 0.245451D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789322D+02 2 0.952633D-02 0.722302D+02 3 0.410199D-04 0.338731D-03 0.255223D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827276D+02 2 0.101596D-01 0.752492D+02 3 0.122499D-03 0.634471D-03 0.279131D+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 0.672023D+02 0.783267D-02-0.164810D-04 2 0.783267D-02 0.620921D+02 0.106732D-03 3-0.164810D-04 0.106732D-03 0.230255D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687711D+02 0.804362D-02-0.130336D-04 2 0.804362D-02 0.634952D+02 0.122447D-03 3-0.130336D-04 0.122447D-03 0.232790D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696966D+02 0.816960D-02-0.106947D-04 2 0.816960D-02 0.643179D+02 0.132838D-03 3-0.106947D-04 0.132838D-03 0.234313D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710835D+02 0.836093D-02-0.667453D-05 2 0.836093D-02 0.655429D+02 0.150298D-03 3-0.667453D-05 0.150298D-03 0.236662D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755619D+02 0.900563D-02 0.128004D-04 2 0.900563D-02 0.694186D+02 0.230247D-03 3 0.128004D-04 0.230247D-03 0.245451D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789322D+02 0.952633D-02 0.410199D-04 2 0.952633D-02 0.722302D+02 0.338731D-03 3 0.410199D-04 0.338731D-03 0.255223D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827276D+02 0.101596D-01 0.122499D-03 2 0.101596D-01 0.752492D+02 0.634471D-03 3 0.122499D-03 0.634471D-03 0.279131D+02 Leave Link 1002 at Tue Jul 29 02:57:15 2008, MaxMem= 1009254400 cpu: 234.8 (Enter /share/apps//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 -10.23618 -10.23614 -10.22469 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95215 -0.81305 -0.77172 -0.63800 Alpha occ. eigenvalues -- -0.63629 -0.53599 -0.48697 -0.48098 -0.44162 Alpha occ. eigenvalues -- -0.41211 -0.40106 -0.37452 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13657 0.14356 Alpha virt. eigenvalues -- 0.14803 0.17336 0.17594 0.21020 0.23339 Alpha virt. eigenvalues -- 0.26754 0.26800 0.28954 0.31166 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36098 0.37812 0.40552 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43802 0.45229 0.48559 0.50344 Alpha virt. eigenvalues -- 0.56585 0.61633 0.63995 0.66331 0.66998 Alpha virt. eigenvalues -- 0.70504 0.71337 0.90012 1.05009 1.06391 Alpha virt. eigenvalues -- 1.07294 1.09285 1.14274 1.18958 1.20938 Alpha virt. eigenvalues -- 1.36756 1.44143 1.66464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164647 0.522423 0.522590 -0.044066 -0.033015 -0.044097 2 C 0.522423 5.408114 -0.228818 0.400412 0.335330 -0.040035 3 C 0.522590 -0.228818 5.408024 -0.040044 0.008785 0.400364 4 C -0.044066 0.400412 -0.040044 5.168198 -0.061165 -0.052672 5 H -0.033015 0.335330 0.008785 -0.061165 0.508032 -0.002108 6 C -0.044097 -0.040035 0.400364 -0.052672 -0.002108 5.168086 7 H -0.033106 0.008796 0.335267 -0.002109 0.000041 -0.061106 8 C -0.036495 -0.097972 -0.097953 0.533274 0.004769 0.533214 9 H 0.003458 -0.011756 0.001727 0.298373 0.003576 0.004885 10 H 0.003460 0.001725 -0.011717 0.004884 0.000006 0.298361 11 H -0.000297 0.003752 0.003744 -0.024955 -0.000082 -0.024949 7 8 9 10 11 1 N -0.033106 -0.036495 0.003458 0.003460 -0.000297 2 C 0.008796 -0.097972 -0.011756 0.001725 0.003752 3 C 0.335267 -0.097953 0.001727 -0.011717 0.003744 4 C -0.002109 0.533274 0.298373 0.004884 -0.024955 5 H 0.000041 0.004769 0.003576 0.000006 -0.000082 6 C -0.061106 0.533214 0.004885 0.298361 -0.024949 7 H 0.508250 0.004762 0.000006 0.003563 -0.000082 8 C 0.004762 5.029585 -0.014359 -0.014389 0.324399 9 H 0.000006 -0.014359 0.489162 -0.000076 -0.001720 10 H 0.003563 -0.014389 -0.000076 0.489165 -0.001719 11 H -0.000082 0.324399 -0.001720 -0.001719 0.488573 Mulliken atomic charges: 1 1 N -0.025501 2 C -0.301972 3 C -0.301969 4 C -0.180131 5 H 0.235832 6 C -0.179942 7 H 0.235718 8 C -0.168835 9 H 0.226726 10 H 0.226738 11 H 0.233336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025501 2 C -0.066140 3 C -0.066251 4 C 0.046595 5 H 0.000000 6 C 0.046796 7 H 0.000000 8 C 0.064501 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6776 Z= 0.0001 Tot= 2.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4097 YY= -36.8094 ZZ= -38.1995 XY= 0.0055 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0632 YY= -2.3365 ZZ= -3.7267 XY= 0.0055 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0111 YYY= 19.1851 ZZZ= 0.0002 XYY= -0.0169 XXY= -1.9562 XXZ= 0.0008 XZZ= 0.0018 YZZ= -1.3326 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4822 YYYY= -286.1936 ZZZZ= -42.0079 XXXY= -0.0097 XXXZ= -0.0002 YYYX= 0.0359 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6872 XXZZ= -59.4299 YYZZ= -57.7491 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0036 N-N= 2.038799786065D+02 E-N=-9.836285296672D+02 KE= 2.466905255135D+02 Exact polarizability: 67.202 0.008 62.092 0.000 0.000 23.026 Approx polarizability: 110.533 0.008 106.608 0.000 0.000 29.071 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 02:57:26 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 02:57:38 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//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 203.8825082578 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 Tue Jul 29 02:57:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 02:58:00 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 02:58:11 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 02:58:21 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420980711 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420980711 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-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= 9.76D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421039348 Delta-E= -0.000000058637 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421039348 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= -248.239421040289 Delta-E= -0.000000000941 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421040289 IErMin= 3 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.173D+00 0.845D+00 Coeff: -0.176D-01 0.173D+00 0.845D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.93D-06 DE=-9.41D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421040326 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421040326 IErMin= 4 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-03-0.196D-01 0.629D-01 0.956D+00 Coeff: 0.529D-03-0.196D-01 0.629D-01 0.956D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=3.74D-07 DE=-3.68D-11 OVMax= 8.28D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421040328 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421040328 IErMin= 4 ErrMin= 8.90D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 3.47D-13 BMatP= 4.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-03-0.170D-01 0.108D-01 0.557D+00 0.448D+00 Coeff: 0.854D-03-0.170D-01 0.108D-01 0.557D+00 0.448D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.51D-07 DE=-2.44D-12 OVMax= 3.89D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421040329 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421040329 IErMin= 6 ErrMin= 2.26D-08 ErrMax= 2.26D-08 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 3.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-03-0.433D-02-0.785D-02 0.697D-01 0.210D+00 0.732D+00 Coeff: 0.308D-03-0.433D-02-0.785D-02 0.697D-01 0.210D+00 0.732D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=3.98D-08 DE=-7.96D-13 OVMax= 8.07D-08 SCF Done: E(RB+HF-LYP) = -248.239421040 A.U. after 6 cycles Convg = 0.3939D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911931126D+02 PE=-9.836340562375D+02 EE= 2.848209338268D+02 Leave Link 502 at Tue Jul 29 02:58:36 2008, MaxMem= 1009254400 cpu: 14.5 (Enter /share/apps//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 Tue Jul 29 02:58:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.64D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.80D-03 Max=4.37D-02 LinEq1: Iter= 10 NonCon= 21 RMS=6.78D-04 Max=2.19D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.07D-04 Max=3.57D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.39D-05 Max=8.63D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.41D-05 Max=5.74D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.52D-05 Max=5.20D-04 LinEq1: Iter= 15 NonCon= 16 RMS=4.96D-06 Max=8.16D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.26D-07 Max=9.64D-06 LinEq1: Iter= 17 NonCon= 7 RMS=7.48D-08 Max=1.48D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.27D-08 Max=4.69D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.10D-09 Max=6.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.214958D-02 0.620856D+02 3 -0.169579D-02 -0.628909D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.222319D-02 0.634886D+02 3 -0.160750D-02 -0.572168D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.227011D-02 0.643113D+02 3 -0.154559D-02 -0.537517D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.234574D-02 0.655362D+02 3 -0.143621D-02 -0.484255D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.264139D-02 0.694118D+02 3 -0.872273D-03 -0.308065D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292671D-02 0.722232D+02 3 -0.301234D-05 -0.189607D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332744D-02 0.752421D+02 3 0.262554D-02 -0.154287D-03 0.279132D+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 0.671968D+02 0.214958D-02-0.169579D-02 2 0.214958D-02 0.620856D+02-0.628909D-03 3-0.169579D-02-0.628909D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.222319D-02-0.160750D-02 2 0.222319D-02 0.634886D+02-0.572168D-03 3-0.160750D-02-0.572168D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.227011D-02-0.154559D-02 2 0.227011D-02 0.643113D+02-0.537517D-03 3-0.154559D-02-0.537517D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.234574D-02-0.143621D-02 2 0.234574D-02 0.655362D+02-0.484255D-03 3-0.143621D-02-0.484255D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.264139D-02-0.872273D-03 2 0.264139D-02 0.694118D+02-0.308065D-03 3-0.872273D-03-0.308065D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292671D-02-0.301234D-05 2 0.292671D-02 0.722232D+02-0.189607D-03 3-0.301234D-05-0.189607D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332744D-02 0.262554D-02 2 0.332744D-02 0.752421D+02-0.154287D-03 3 0.262554D-02-0.154287D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:00:02 2008, MaxMem= 1009254400 cpu: 248.3 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408028 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507960 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180127 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0008 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0019 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= -0.0019 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0016 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0046 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0010 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0062 YYYX= 0.0339 YYYZ= 0.0008 ZZZX= 0.0037 ZZZY= 0.0023 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0061 YYXZ= -0.0031 ZZXY= -0.0006 N-N= 2.038825082578D+02 E-N=-9.836340561624D+02 KE= 2.466911931126D+02 Exact polarizability: 67.197 0.002 62.086 -0.002 -0.001 23.025 Approx polarizability: 110.528 0.003 106.600 -0.001 0.001 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:00:14 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//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 Tue Jul 29 03:00:25 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8825086929 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 Tue Jul 29 03:00:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:00:47 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:00:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:01:08 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420993052 DIIS: error= 1.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420993052 IErMin= 1 ErrMin= 1.82D-05 ErrMax= 1.82D-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= 9.76D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421051689 Delta-E= -0.000000058637 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421051689 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= -248.239421052631 Delta-E= -0.000000000942 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421052631 IErMin= 3 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.173D+00 0.845D+00 Coeff: -0.176D-01 0.173D+00 0.845D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.93D-06 DE=-9.42D-10 OVMax= 3.43D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421052666 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 8.90D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421052666 IErMin= 4 ErrMin= 8.90D-08 ErrMax= 8.90D-08 EMaxC= 1.00D-01 BMatC= 4.31D-13 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.210D-01 0.569D-01 0.963D+00 Coeff: 0.661D-03-0.210D-01 0.569D-01 0.963D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.62D-08 MaxDP=3.77D-07 DE=-3.59D-11 OVMax= 8.32D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421052668 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421052668 IErMin= 5 ErrMin= 7.74D-08 ErrMax= 7.74D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 4.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-03-0.165D-01 0.960D-02 0.537D+00 0.469D+00 Coeff: 0.835D-03-0.165D-01 0.960D-02 0.537D+00 0.469D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.19D-07 DE=-2.10D-12 OVMax= 3.41D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421052669 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421052669 IErMin= 6 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 2.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.415D-02-0.801D-02 0.640D-01 0.244D+00 0.704D+00 Coeff: 0.300D-03-0.415D-02-0.801D-02 0.640D-01 0.244D+00 0.704D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=4.18D-08 DE=-3.41D-13 OVMax= 8.61D-08 SCF Done: E(RB+HF-LYP) = -248.239421053 A.U. after 6 cycles Convg = 0.3964D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911932282D+02 PE=-9.836340572652D+02 EE= 2.848209342914D+02 Leave Link 502 at Tue Jul 29 03:01:23 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//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 Tue Jul 29 03:01:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.64D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.38D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.82D-03 Max=4.43D-02 LinEq1: Iter= 10 NonCon= 21 RMS=7.40D-04 Max=1.94D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.24D-04 Max=3.36D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.38D-05 Max=9.59D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.54D-05 Max=8.45D-04 LinEq1: Iter= 14 NonCon= 20 RMS=2.89D-05 Max=5.25D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.38D-06 Max=8.59D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.26D-07 Max=9.66D-06 LinEq1: Iter= 17 NonCon= 6 RMS=7.40D-08 Max=1.48D-06 LinEq1: Iter= 18 NonCon= 3 RMS=2.19D-08 Max=4.51D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.82D-09 Max=6.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214805D-02 0.620856D+02 3 0.166341D-02 0.843019D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.222160D-02 0.634886D+02 3 0.158205D-02 0.817729D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.226847D-02 0.643113D+02 3 0.152484D-02 0.803872D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.234405D-02 0.655362D+02 3 0.142353D-02 0.785549D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263947D-02 0.694118D+02 3 0.898663D-03 0.769342D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292459D-02 0.722232D+02 3 0.859873D-04 0.867949D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332481D-02 0.752421D+02 3 -0.237923D-02 0.142453D-02 0.279132D+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 0.671967D+02 0.214805D-02 0.166341D-02 2 0.214805D-02 0.620856D+02 0.843019D-03 3 0.166341D-02 0.843019D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.222160D-02 0.158205D-02 2 0.222160D-02 0.634886D+02 0.817729D-03 3 0.158205D-02 0.817729D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.226847D-02 0.152484D-02 2 0.226847D-02 0.643113D+02 0.803872D-03 3 0.152484D-02 0.803872D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.234405D-02 0.142353D-02 2 0.234405D-02 0.655362D+02 0.785549D-03 3 0.142353D-02 0.785549D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263947D-02 0.898663D-03 2 0.263947D-02 0.694118D+02 0.769342D-03 3 0.898663D-03 0.769342D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292459D-02 0.859873D-04 2 0.292459D-02 0.722232D+02 0.867949D-03 3 0.859873D-04 0.867949D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332481D-02-0.237923D-02 2 0.332481D-02 0.752421D+02 0.142453D-02 3-0.237923D-02 0.142453D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:02:43 2008, MaxMem= 1009254400 cpu: 230.6 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408028 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507960 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180127 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0006 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0018 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0018 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0020 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0030 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0004 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= 0.0058 YYYX= 0.0339 YYYZ= -0.0001 ZZZX= -0.0037 ZZZY= -0.0023 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0061 YYXZ= 0.0028 ZZXY= -0.0006 N-N= 2.038825086929D+02 E-N=-9.836340571226D+02 KE= 2.466911932282D+02 Exact polarizability: 67.197 0.002 62.086 0.002 0.001 23.025 Approx polarizability: 110.528 0.003 106.600 0.001 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:02:54 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:03:05 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8825260022 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 Tue Jul 29 03:03:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:03:28 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:03:39 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:03:50 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419376834 DIIS: error= 5.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419376834 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=2.54D-05 MaxDP=2.49D-04 OVMax= 4.32D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419845282 Delta-E= -0.000000468448 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419845282 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: 0.299D+00 0.701D+00 Coeff: 0.299D+00 0.701D+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= -248.239419869081 Delta-E= -0.000000023800 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419869081 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=-2.38D-08 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419939785 Delta-E= -0.000000070704 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419939785 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= -248.239419942519 Delta-E= -0.000000002733 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419942519 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 9.95D-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=2.24D-06 DE=-2.73D-09 OVMax= 6.23D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419942655 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419942655 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 9.95D-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 0.733D-01 0.939D+00 Coeff: 0.589D-03-0.109D-01-0.139D-01 0.121D-01 0.733D-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= -248.239419942659 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419942659 IErMin= 7 ErrMin= 2.32D-08 ErrMax= 2.32D-08 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.105D-02-0.209D-02-0.419D-02-0.178D-01 0.642D-01 Coeff-Com: 0.961D+00 Coeff: 0.118D-03-0.105D-02-0.209D-02-0.419D-02-0.178D-01 0.642D-01 Coeff: 0.961D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.53D-09 MaxDP=8.72D-08 DE=-4.26D-12 OVMax= 2.61D-07 SCF Done: E(RB+HF-LYP) = -248.239419943 A.U. after 7 cycles Convg = 0.9526D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911986877D+02 PE=-9.836340948084D+02 EE= 2.848209501758D+02 Leave Link 502 at Tue Jul 29 03:04:05 2008, MaxMem= 1009254400 cpu: 16.9 (Enter /share/apps//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 Tue Jul 29 03:04:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.83D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=4.15D-03 Max=1.21D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.46D-03 Max=3.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.31D-04 Max=4.45D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.59D-05 Max=1.21D-03 LinEq1: Iter= 13 NonCon= 21 RMS=4.66D-05 Max=5.41D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.89D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.93D-06 Max=6.72D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.42D-07 Max=1.07D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.23D-08 Max=6.93D-07 LinEq1: Iter= 18 NonCon= 2 RMS=1.22D-08 Max=2.47D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.30D-09 Max=5.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 -0.351524D-02 0.620856D+02 3 -0.170063D-04 0.107134D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 -0.380804D-02 0.634885D+02 3 -0.136152D-04 0.122859D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 -0.398522D-02 0.643112D+02 3 -0.113090D-04 0.133255D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 -0.425730D-02 0.655362D+02 3 -0.733553D-05 0.150720D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 -0.519724D-02 0.694117D+02 3 0.120700D-04 0.230661D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 -0.597792D-02 0.722231D+02 3 0.405308D-04 0.339063D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 -0.694588D-02 0.752421D+02 3 0.123845D-03 0.634359D-03 0.279133D+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 0.671967D+02-0.351524D-02-0.170063D-04 2-0.351524D-02 0.620856D+02 0.107134D-03 3-0.170063D-04 0.107134D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02-0.380804D-02-0.136152D-04 2-0.380804D-02 0.634885D+02 0.122859D-03 3-0.136152D-04 0.122859D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02-0.398522D-02-0.113090D-04 2-0.398522D-02 0.643112D+02 0.133255D-03 3-0.113090D-04 0.133255D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02-0.425730D-02-0.733553D-05 2-0.425730D-02 0.655362D+02 0.150720D-03 3-0.733553D-05 0.150720D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02-0.519724D-02 0.120700D-04 2-0.519724D-02 0.694117D+02 0.230661D-03 3 0.120700D-04 0.230661D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02-0.597792D-02 0.405308D-04 2-0.597792D-02 0.722231D+02 0.339063D-03 3 0.405308D-04 0.339063D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02-0.694588D-02 0.123845D-03 2-0.694588D-02 0.752421D+02 0.634359D-03 3 0.123845D-03 0.634359D-03 0.279133D+02 Leave Link 1002 at Tue Jul 29 03:05:23 2008, MaxMem= 1009254400 cpu: 225.2 (Enter /share/apps//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 -10.23611 -10.22468 -10.21583 Alpha occ. eigenvalues -- -10.21575 -0.95214 -0.81304 -0.77173 -0.63801 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26751 0.26808 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522621 0.522394 -0.044080 -0.033007 -0.044088 2 C 0.522621 5.408119 -0.228824 0.400325 0.335331 -0.040111 3 C 0.522394 -0.228824 5.407927 -0.039942 0.008781 0.400578 4 C -0.044080 0.400325 -0.039942 5.167703 -0.061140 -0.052684 5 H -0.033007 0.335331 0.008781 -0.061140 0.507997 -0.002101 6 C -0.044088 -0.040111 0.400578 -0.052684 -0.002101 5.168567 7 H -0.033032 0.008795 0.335336 -0.002114 0.000041 -0.061171 8 C -0.036492 -0.097939 -0.098030 0.533481 0.004761 0.533024 9 H 0.003459 -0.011771 0.001724 0.298350 0.003575 0.004895 10 H 0.003459 0.001727 -0.011733 0.004877 0.000006 0.298376 11 H -0.000297 0.003754 0.003749 -0.024914 -0.000082 -0.025001 7 8 9 10 11 1 N -0.033032 -0.036492 0.003459 0.003459 -0.000297 2 C 0.008795 -0.097939 -0.011771 0.001727 0.003754 3 C 0.335336 -0.098030 0.001724 -0.011733 0.003749 4 C -0.002114 0.533481 0.298350 0.004877 -0.024914 5 H 0.000041 0.004761 0.003575 0.000006 -0.000082 6 C -0.061171 0.533024 0.004895 0.298376 -0.025001 7 H 0.507983 0.004772 0.000006 0.003574 -0.000082 8 C 0.004772 5.029561 -0.014369 -0.014363 0.324411 9 H 0.000006 -0.014369 0.489180 -0.000076 -0.001719 10 H 0.003574 -0.014363 -0.000076 0.489177 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.302029 3 C -0.301960 4 C -0.179862 5 H 0.235838 6 C -0.180285 7 H 0.235891 8 C -0.168819 9 H 0.226746 10 H 0.226697 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066190 3 C -0.066069 4 C 0.046884 5 H 0.000000 6 C 0.046412 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0034 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0034 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0111 YYY= 19.1851 ZZZ= 0.0002 XYY= -0.0216 XXY= -1.9565 XXZ= 0.0008 XZZ= -0.0012 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0321 XXXZ= -0.0002 YYYX= 0.0059 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0066 N-N= 2.038825260022D+02 E-N=-9.836340943481D+02 KE= 2.466911986877D+02 Exact polarizability: 67.197 -0.004 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 -0.018 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:05:35 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:05:46 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8825080331 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 Tue Jul 29 03:05:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:06:10 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:06:21 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:06:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419298250 DIIS: error= 5.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419298250 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=2.54D-05 MaxDP=2.49D-04 OVMax= 4.31D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239419766745 Delta-E= -0.000000468495 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419766745 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= -248.239419790470 Delta-E= -0.000000023725 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239419790470 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=8.51D-05 DE=-2.37D-08 OVMax= 1.44D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239419861176 Delta-E= -0.000000070705 Rises=F Damp=F DIIS: error= 8.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419861176 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= -248.239419863909 Delta-E= -0.000000002733 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419863909 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=2.24D-06 DE=-2.73D-09 OVMax= 6.23D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419864044 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419864044 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= -248.239419864048 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419864048 IErMin= 7 ErrMin= 2.33D-08 ErrMax= 2.33D-08 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.870D-03-0.187D-02-0.444D-02-0.192D-01 0.482D-01 Coeff-Com: 0.978D+00 Coeff: 0.109D-03-0.870D-03-0.187D-02-0.444D-02-0.192D-01 0.482D-01 Coeff: 0.978D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=8.82D-08 DE=-3.30D-12 OVMax= 2.61D-07 SCF Done: E(RB+HF-LYP) = -248.239419864 A.U. after 7 cycles Convg = 0.9153D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911972582D+02 PE=-9.836340572144D+02 EE= 2.848209320590D+02 Leave Link 502 at Tue Jul 29 03:06:47 2008, MaxMem= 1009254400 cpu: 16.9 (Enter /share/apps//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 Tue Jul 29 03:06:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.06D-02 Max=1.40D-01 LinEq1: Iter= 7 NonCon= 21 RMS=6.05D-03 Max=7.57D-02 LinEq1: Iter= 8 NonCon= 21 RMS=5.52D-03 Max=1.55D-01 LinEq1: Iter= 9 NonCon= 21 RMS=2.50D-03 Max=3.08D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.18D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.54D-05 Max=9.48D-04 LinEq1: Iter= 13 NonCon= 21 RMS=7.13D-06 Max=8.55D-05 LinEq1: Iter= 14 NonCon= 20 RMS=4.13D-06 Max=4.85D-05 LinEq1: Iter= 15 NonCon= 14 RMS=1.75D-06 Max=4.77D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.36D-07 Max=1.19D-05 LinEq1: Iter= 17 NonCon= 5 RMS=9.01D-08 Max=2.09D-06 LinEq1: Iter= 18 NonCon= 2 RMS=2.35D-08 Max=3.45D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.69D-09 Max=4.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.780424D-02 0.620856D+02 3 -0.153699D-04 0.106979D-03 0.230247D+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 0.824378D-02 0.634886D+02 3 -0.118353D-04 0.122706D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.851449D-02 0.643113D+02 3 -0.944409D-05 0.133105D-03 0.234303D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.893742D-02 0.655362D+02 3 -0.534643D-05 0.150578D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.104673D-01 0.694118D+02 3 0.143233D-04 0.230615D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.118177D-01 0.722232D+02 3 0.424523D-04 0.339289D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.135866D-01 0.752421D+02 3 0.122495D-03 0.635922D-03 0.279133D+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 0.671968D+02 0.780424D-02-0.153699D-04 2 0.780424D-02 0.620856D+02 0.106979D-03 3-0.153699D-04 0.106979D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.824378D-02-0.118353D-04 2 0.824378D-02 0.634886D+02 0.122706D-03 3-0.118353D-04 0.122706D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.851449D-02-0.944409D-05 2 0.851449D-02 0.643113D+02 0.133105D-03 3-0.944409D-05 0.133105D-03 0.234303D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.893742D-02-0.534643D-05 2 0.893742D-02 0.655362D+02 0.150578D-03 3-0.534643D-05 0.150578D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.104673D-01 0.143233D-04 2 0.104673D-01 0.694118D+02 0.230615D-03 3 0.143233D-04 0.230615D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.118177D-01 0.424523D-04 2 0.118177D-01 0.722232D+02 0.339289D-03 3 0.424523D-04 0.339289D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.135866D-01 0.122495D-03 2 0.135866D-01 0.752421D+02 0.635922D-03 3 0.122495D-03 0.635922D-03 0.279133D+02 Leave Link 1002 at Tue Jul 29 03:08:06 2008, MaxMem= 1009254400 cpu: 224.8 (Enter /share/apps//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 -10.23612 -10.22468 -10.21583 Alpha occ. eigenvalues -- -10.21575 -0.95214 -0.81304 -0.77173 -0.63801 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26751 0.26808 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522398 0.522617 -0.044073 -0.033017 -0.044095 2 C 0.522398 5.407936 -0.228824 0.400499 0.335336 -0.039910 3 C 0.522617 -0.228824 5.408110 -0.040142 0.008793 0.400405 4 C -0.044073 0.400499 -0.040142 5.168733 -0.061194 -0.052684 5 H -0.033017 0.335336 0.008793 -0.061194 0.508044 -0.002114 6 C -0.044095 -0.039910 0.400405 -0.052684 -0.002114 5.167536 7 H -0.033022 0.008783 0.335331 -0.002101 0.000041 -0.061118 8 C -0.036492 -0.098034 -0.097934 0.533081 0.004774 0.533424 9 H 0.003457 -0.011739 0.001728 0.298383 0.003576 0.004877 10 H 0.003461 0.001722 -0.011765 0.004895 0.000006 0.298343 11 H -0.000297 0.003751 0.003752 -0.025005 -0.000082 -0.024910 7 8 9 10 11 1 N -0.033022 -0.036492 0.003457 0.003461 -0.000297 2 C 0.008783 -0.098034 -0.011739 0.001722 0.003751 3 C 0.335331 -0.097934 0.001728 -0.011765 0.003752 4 C -0.002101 0.533081 0.298383 0.004895 -0.025005 5 H 0.000041 0.004774 0.003576 0.000006 -0.000082 6 C -0.061118 0.533424 0.004877 0.298343 -0.024910 7 H 0.507936 0.004759 0.000006 0.003573 -0.000083 8 C 0.004759 5.029563 -0.014353 -0.014379 0.324411 9 H 0.000006 -0.014353 0.489154 -0.000076 -0.001720 10 H 0.003573 -0.014379 -0.000076 0.489204 -0.001720 11 H -0.000083 0.324411 -0.001720 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301918 3 C -0.302071 4 C -0.180393 5 H 0.235836 6 C -0.179754 7 H 0.235893 8 C -0.168820 9 H 0.226707 10 H 0.226736 11 H 0.233331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066082 3 C -0.066178 4 C 0.046314 5 H 0.000000 6 C 0.046982 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0062 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0062 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0179 YYY= 19.1852 ZZZ= 0.0002 XYY= -0.0059 XXY= -1.9565 XXZ= 0.0008 XZZ= 0.0025 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4570 YYYY= -286.1909 ZZZZ= -42.0072 XXXY= 0.0252 XXXZ= -0.0002 YYYX= 0.0619 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0055 N-N= 2.038825080331D+02 E-N=-9.836340568505D+02 KE= 2.466911972582D+02 Exact polarizability: 67.197 0.008 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 0.024 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:08:18 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:08:29 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 203.8663785225 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 Tue Jul 29 03:08:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:08:52 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:09:03 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:09:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419602316 DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419602316 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= 0.213 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=2.23D-04 OVMax= 2.02D-04 Cycle 2 Pass 1 IDiag 1: E= -248.239420000253 Delta-E= -0.000000397936 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420000253 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= 0.213 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=1.07D-04 DE=-3.98D-07 OVMax= 1.96D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239419980692 Delta-E= 0.000000019561 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239420000253 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= 0.213 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=6.11D-05 DE= 1.96D-08 OVMax= 1.27D-04 Cycle 4 Pass 1 IDiag 1: E= -248.239420030061 Delta-E= -0.000000049369 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420030061 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 0.273D+00 0.437D+00 Coeff: -0.106D-01 0.301D+00 0.273D+00 0.437D+00 Gap= 0.213 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= -248.239420031680 Delta-E= -0.000000001619 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420031680 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= 0.213 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= -248.239420031780 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420031780 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 0.531D-02 0.149D-01 0.981D-01 0.328D+00 0.554D+00 Coeff: -0.104D-02 0.531D-02 0.149D-01 0.981D-01 0.328D+00 0.554D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=8.15D-07 DE=-1.00D-10 OVMax= 1.06D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420031786 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420031786 IErMin= 7 ErrMin= 8.23D-08 ErrMax= 8.23D-08 EMaxC= 1.00D-01 BMatC= 4.51D-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= 0.213 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.00D-07 DE=-6.25D-12 OVMax= 2.18D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420031789 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420031789 IErMin= 8 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 4.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.901D-03-0.513D-04 0.385D-02 0.803D-02 0.740D-01 Coeff-Com: 0.278D+00 0.637D+00 Coeff: 0.105D-04-0.901D-03-0.513D-04 0.385D-02 0.803D-02 0.740D-01 Coeff: 0.278D+00 0.637D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=9.08D-08 DE=-2.44D-12 OVMax= 8.88D-08 SCF Done: E(RB+HF-LYP) = -248.239420032 A.U. after 8 cycles Convg = 0.4326D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900596033D+02 PE=-9.836009665670D+02 EE= 2.848051084093D+02 Leave Link 502 at Tue Jul 29 03:09:30 2008, MaxMem= 1009254400 cpu: 20.0 (Enter /share/apps//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 Tue Jul 29 03:09:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.59D-03 Max=6.29D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.32D-03 Max=2.76D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.70D-03 Max=4.02D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.20D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.45D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.53D-05 Max=9.26D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.46D-05 Max=5.97D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.87D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=6.50D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.93D-08 Max=1.41D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.77D-08 Max=3.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.86D-09 Max=3.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671994D+02 2 0.213781D-02 0.620900D+02 3 -0.161554D-04 0.106589D-03 0.230216D+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 0.221084D-02 0.634937D+02 3 -0.126906D-04 0.122293D-03 0.232750D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696950D+02 2 0.225741D-02 0.643167D+02 3 -0.103400D-04 0.132679D-03 0.234272D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710828D+02 2 0.233254D-02 0.655423D+02 3 -0.629990D-05 0.150135D-03 0.236621D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755651D+02 2 0.262667D-02 0.694201D+02 3 0.132778D-04 0.230159D-03 0.245414D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789395D+02 2 0.291111D-02 0.722332D+02 3 0.416816D-04 0.338990D-03 0.255205D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827412D+02 2 0.331145D-02 0.752542D+02 3 0.123995D-03 0.637055D-03 0.279254D+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 0.671994D+02 0.213781D-02-0.161554D-04 2 0.213781D-02 0.620900D+02 0.106589D-03 3-0.161554D-04 0.106589D-03 0.230216D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687690D+02 0.221084D-02-0.126906D-04 2 0.221084D-02 0.634937D+02 0.122293D-03 3-0.126906D-04 0.122293D-03 0.232750D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696950D+02 0.225741D-02-0.103400D-04 2 0.225741D-02 0.643167D+02 0.132679D-03 3-0.103400D-04 0.132679D-03 0.234272D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710828D+02 0.233254D-02-0.629990D-05 2 0.233254D-02 0.655423D+02 0.150135D-03 3-0.629990D-05 0.150135D-03 0.236621D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755651D+02 0.262667D-02 0.132778D-04 2 0.262667D-02 0.694201D+02 0.230159D-03 3 0.132778D-04 0.230159D-03 0.245414D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789395D+02 0.291111D-02 0.416816D-04 2 0.291111D-02 0.722332D+02 0.338990D-03 3 0.416816D-04 0.338990D-03 0.255205D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827412D+02 0.331145D-02 0.123995D-03 2 0.331145D-02 0.752542D+02 0.637055D-03 3 0.123995D-03 0.637055D-03 0.279254D+02 Leave Link 1002 at Tue Jul 29 03:10:50 2008, MaxMem= 1009254400 cpu: 229.0 (Enter /share/apps//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 -10.23613 -10.22470 -10.21584 Alpha occ. eigenvalues -- -10.21581 -0.95211 -0.81294 -0.77169 -0.63795 Alpha occ. eigenvalues -- -0.63639 -0.53605 -0.48693 -0.48100 -0.44158 Alpha occ. eigenvalues -- -0.41235 -0.40101 -0.37444 -0.29394 -0.27349 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03713 -0.02596 0.11963 0.13668 0.14366 Alpha virt. eigenvalues -- 0.14799 0.17341 0.17600 0.21015 0.23342 Alpha virt. eigenvalues -- 0.26754 0.26817 0.28957 0.31177 0.34554 Alpha virt. eigenvalues -- 0.35217 0.36095 0.37792 0.40565 0.41503 Alpha virt. eigenvalues -- 0.43791 0.43801 0.45214 0.48563 0.50330 Alpha virt. eigenvalues -- 0.56545 0.61610 0.63983 0.66330 0.66982 Alpha virt. eigenvalues -- 0.70505 0.71337 0.90013 1.05039 1.06402 Alpha virt. eigenvalues -- 1.07309 1.09220 1.14315 1.18972 1.20959 Alpha virt. eigenvalues -- 1.36768 1.44146 1.66451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164594 0.522510 0.522505 -0.044082 -0.033016 -0.044097 2 C 0.522510 5.407872 -0.228829 0.400490 0.335320 -0.039944 3 C 0.522505 -0.228829 5.407863 -0.039975 0.008789 0.400570 4 C -0.044082 0.400490 -0.039975 5.167982 -0.061153 -0.052889 5 H -0.033016 0.335320 0.008789 -0.061153 0.508035 -0.002112 6 C -0.044097 -0.039944 0.400570 -0.052889 -0.002112 5.167817 7 H -0.033030 0.008791 0.335320 -0.002111 0.000041 -0.061130 8 C -0.036501 -0.097936 -0.097931 0.533182 0.004759 0.533124 9 H 0.003458 -0.011744 0.001725 0.298405 0.003578 0.004897 10 H 0.003460 0.001724 -0.011738 0.004897 0.000006 0.298398 11 H -0.000297 0.003728 0.003726 -0.024883 -0.000082 -0.024879 7 8 9 10 11 1 N -0.033030 -0.036501 0.003458 0.003460 -0.000297 2 C 0.008791 -0.097936 -0.011744 0.001724 0.003728 3 C 0.335320 -0.097931 0.001725 -0.011738 0.003726 4 C -0.002111 0.533182 0.298405 0.004897 -0.024883 5 H 0.000041 0.004759 0.003578 0.000006 -0.000082 6 C -0.061130 0.533124 0.004897 0.298398 -0.024879 7 H 0.507974 0.004756 0.000006 0.003576 -0.000082 8 C 0.004756 5.030621 -0.014430 -0.014440 0.324462 9 H 0.000006 -0.014430 0.489271 -0.000076 -0.001703 10 H 0.003576 -0.014440 -0.000076 0.489295 -0.001704 11 H -0.000082 0.324462 -0.001703 -0.001704 0.487858 Mulliken atomic charges: 1 1 N -0.025505 2 C -0.301982 3 C -0.302025 4 C -0.179864 5 H 0.235835 6 C -0.179756 7 H 0.235890 8 C -0.169666 9 H 0.226613 10 H 0.226603 11 H 0.233856 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025505 2 C -0.066147 3 C -0.066134 4 C 0.046749 5 H 0.000000 6 C 0.046847 7 H 0.000000 8 C 0.064190 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.2314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6788 Z= 0.0001 Tot= 2.6788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4100 YY= -36.8043 ZZ= -38.2006 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0616 YY= -2.3327 ZZ= -3.7290 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1890 ZZZ= 0.0002 XYY= -0.0138 XXY= -1.9661 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3400 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4834 YYYY= -286.2010 ZZZZ= -42.0131 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0338 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.7046 XXZZ= -59.4303 YYZZ= -57.7582 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038663785225D+02 E-N=-9.836009641285D+02 KE= 2.466900596033D+02 Exact polarizability: 67.199 0.002 62.090 0.000 0.000 23.022 Approx polarizability: 110.535 0.003 106.646 0.000 0.000 29.065 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:11:01 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:11:13 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8986488295 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 Tue Jul 29 03:11:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:11:37 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:11:48 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:11:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239419016884 DIIS: error= 5.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239419016884 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= -248.239419414991 Delta-E= -0.000000398107 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239419414991 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= -248.239419395310 Delta-E= 0.000000019681 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -248.239419414991 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= -248.239419444752 Delta-E= -0.000000049443 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239419444752 IErMin= 4 ErrMin= 8.98D-06 ErrMax= 8.98D-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=8.40D-07 MaxDP=1.57D-05 DE=-4.94D-08 OVMax= 2.59D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239419446377 Delta-E= -0.000000001625 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239419446377 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 0.527D-01 0.226D+00 0.688D+00 Coeff: -0.329D-02 0.365D-01 0.527D-01 0.226D+00 0.688D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.92D-06 DE=-1.62D-09 OVMax= 4.07D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239419446475 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239419446475 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-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 0.980D-01 0.330D+00 0.553D+00 Coeff: -0.104D-02 0.534D-02 0.150D-01 0.980D-01 0.330D+00 0.553D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=8.18D-07 DE=-9.77D-11 OVMax= 1.06D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239419446482 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239419446482 IErMin= 7 ErrMin= 8.27D-08 ErrMax= 8.27D-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-03-0.768D-03 0.303D-02 0.311D-01 0.102D+00 0.274D+00 Coeff-Com: 0.591D+00 Coeff: -0.216D-03-0.768D-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=-7.62D-12 OVMax= 2.18D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239419446482 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239419446482 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-03-0.528D-04 0.384D-02 0.806D-02 0.734D-01 Coeff-Com: 0.278D+00 0.638D+00 Coeff: 0.107D-04-0.900D-03-0.528D-04 0.384D-02 0.806D-02 0.734D-01 Coeff: 0.278D+00 0.638D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=9.03D-08 DE=-1.14D-13 OVMax= 8.82D-08 SCF Done: E(RB+HF-LYP) = -248.239419446 A.U. after 8 cycles Convg = 0.4311D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923334550D+02 PE=-9.836671647434D+02 EE= 2.848367630125D+02 Leave Link 502 at Tue Jul 29 03:12:28 2008, MaxMem= 1009254400 cpu: 60.8 (Enter /share/apps//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 Tue Jul 29 03:12:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.16D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.41D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D-03 Max=2.69D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.68D-03 Max=4.01D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.05D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.42D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.50D-05 Max=8.99D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.42D-05 Max=5.97D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.92D-06 Max=1.19D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.93D-06 Max=6.47D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.38D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.86D-08 Max=1.38D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.74D-08 Max=3.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.85D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671941D+02 2 0.215117D-02 0.620812D+02 3 -0.162210D-04 0.107523D-03 0.230277D+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 0.222487D-02 0.634836D+02 3 -0.127602D-04 0.123270D-03 0.232811D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696865D+02 2 0.227184D-02 0.643058D+02 3 -0.104136D-04 0.133679D-03 0.234334D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710722D+02 2 0.234755D-02 0.655302D+02 3 -0.638253D-05 0.151161D-03 0.236683D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755458D+02 2 0.264332D-02 0.694035D+02 3 0.131147D-04 0.231113D-03 0.245469D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789114D+02 2 0.292861D-02 0.722132D+02 3 0.413000D-04 0.339358D-03 0.255224D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.826999D+02 2 0.332915D-02 0.752301D+02 3 0.122346D-03 0.633214D-03 0.279011D+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 0.671941D+02 0.215117D-02-0.162210D-04 2 0.215117D-02 0.620812D+02 0.107523D-03 3-0.162210D-04 0.107523D-03 0.230277D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687617D+02 0.222487D-02-0.127602D-04 2 0.222487D-02 0.634836D+02 0.123270D-03 3-0.127602D-04 0.123270D-03 0.232811D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696865D+02 0.227184D-02-0.104136D-04 2 0.227184D-02 0.643058D+02 0.133679D-03 3-0.104136D-04 0.133679D-03 0.234334D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710722D+02 0.234755D-02-0.638253D-05 2 0.234755D-02 0.655302D+02 0.151161D-03 3-0.638253D-05 0.151161D-03 0.236683D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755458D+02 0.264332D-02 0.131147D-04 2 0.264332D-02 0.694035D+02 0.231113D-03 3 0.131147D-04 0.231113D-03 0.245469D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789114D+02 0.292861D-02 0.413000D-04 2 0.292861D-02 0.722132D+02 0.339358D-03 3 0.413000D-04 0.339358D-03 0.255224D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.826999D+02 0.332915D-02 0.122346D-03 2 0.332915D-02 0.752301D+02 0.633214D-03 3 0.122346D-03 0.633214D-03 0.279011D+02 Leave Link 1002 at Tue Jul 29 03:13:55 2008, MaxMem= 1009254400 cpu: 249.2 (Enter /share/apps//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 -10.23612 -10.22467 -10.21577 Alpha occ. eigenvalues -- -10.21575 -0.95218 -0.81314 -0.77178 -0.63806 Alpha occ. eigenvalues -- -0.63624 -0.53598 -0.48703 -0.48101 -0.44170 Alpha occ. eigenvalues -- -0.41185 -0.40111 -0.37465 -0.29406 -0.27353 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03696 -0.02600 0.11977 0.13648 0.14348 Alpha virt. eigenvalues -- 0.14810 0.17342 0.17594 0.21022 0.23346 Alpha virt. eigenvalues -- 0.26754 0.26794 0.28952 0.31161 0.34552 Alpha virt. eigenvalues -- 0.35209 0.36102 0.37836 0.40538 0.41503 Alpha virt. eigenvalues -- 0.43798 0.43807 0.45232 0.48559 0.50353 Alpha virt. eigenvalues -- 0.56629 0.61657 0.64001 0.66332 0.67019 Alpha virt. eigenvalues -- 0.70497 0.71336 0.90013 1.04980 1.06389 Alpha virt. eigenvalues -- 1.07306 1.09346 1.14239 1.18966 1.20934 Alpha virt. eigenvalues -- 1.36758 1.44143 1.66486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164626 0.522510 0.522506 -0.044071 -0.033009 -0.044086 2 C 0.522510 5.408184 -0.228820 0.400334 0.335348 -0.040078 3 C 0.522506 -0.228820 5.408175 -0.040110 0.008785 0.400413 4 C -0.044071 0.400334 -0.040110 5.168454 -0.061181 -0.052478 5 H -0.033009 0.335348 0.008785 -0.061181 0.508006 -0.002104 6 C -0.044086 -0.040078 0.400413 -0.052478 -0.002104 5.168288 7 H -0.033023 0.008787 0.335348 -0.002104 0.000041 -0.061158 8 C -0.036483 -0.098037 -0.098032 0.533380 0.004777 0.533323 9 H 0.003458 -0.011766 0.001727 0.298328 0.003574 0.004875 10 H 0.003460 0.001726 -0.011760 0.004875 0.000006 0.298321 11 H -0.000298 0.003777 0.003775 -0.025035 -0.000082 -0.025032 7 8 9 10 11 1 N -0.033023 -0.036483 0.003458 0.003460 -0.000298 2 C 0.008787 -0.098037 -0.011766 0.001726 0.003777 3 C 0.335348 -0.098032 0.001727 -0.011760 0.003775 4 C -0.002104 0.533380 0.298328 0.004875 -0.025035 5 H 0.000041 0.004777 0.003574 0.000006 -0.000082 6 C -0.061158 0.533323 0.004875 0.298321 -0.025032 7 H 0.507945 0.004774 0.000006 0.003572 -0.000082 8 C 0.004774 5.028504 -0.014292 -0.014302 0.324361 9 H 0.000006 -0.014292 0.489062 -0.000076 -0.001736 10 H 0.003572 -0.014302 -0.000076 0.489086 -0.001736 11 H -0.000082 0.324361 -0.001736 -0.001736 0.489284 Mulliken atomic charges: 1 1 N -0.025590 2 C -0.301965 3 C -0.302007 4 C -0.180392 5 H 0.235839 6 C -0.180283 7 H 0.235894 8 C -0.167974 9 H 0.226840 10 H 0.226830 11 H 0.232806 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025590 2 C -0.066125 3 C -0.066113 4 C 0.046448 5 H 0.000000 6 C 0.046547 7 H 0.000000 8 C 0.064832 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6769 Z= 0.0001 Tot= 2.6769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4047 YY= -36.8180 ZZ= -38.1973 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0686 YY= -2.3447 ZZ= -3.7239 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1812 ZZZ= 0.0002 XYY= -0.0137 XXY= -1.9469 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3285 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4302 YYYY= -286.1811 ZZZZ= -42.0014 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6787 XXZZ= -59.4241 YYZZ= -57.7340 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038986488295D+02 E-N=-9.836671671914D+02 KE= 2.466923334550D+02 Exact polarizability: 67.194 0.002 62.081 0.000 0.000 23.028 Approx polarizability: 110.520 0.003 106.553 0.000 0.000 29.075 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:14:07 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 Tue Jul 29 03:14:18 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8825004145 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 Tue Jul 29 03:14:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:14:40 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:14:51 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:15:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420499872 DIIS: error= 5.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420499872 IErMin= 1 ErrMin= 5.02D-05 ErrMax= 5.02D-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= -248.239420838001 Delta-E= -0.000000338129 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420838001 IErMin= 2 ErrMin= 5.00D-06 ErrMax= 5.00D-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= -248.239420841402 Delta-E= -0.000000003401 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420841402 IErMin= 3 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.162D+00 0.853D+00 Coeff: -0.144D-01 0.162D+00 0.853D+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= -248.239420841455 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420841455 IErMin= 4 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 8.19D-13 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.231D-01 0.856D-01 0.936D+00 Coeff: 0.151D-02-0.231D-01 0.856D-01 0.936D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=2.83D-07 DE=-5.24D-11 OVMax= 6.44D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420841456 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420841456 IErMin= 5 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 8.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.153D-01 0.380D-01 0.537D+00 0.439D+00 Coeff: 0.105D-02-0.153D-01 0.380D-01 0.537D+00 0.439D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.09D-07 DE=-1.93D-12 OVMax= 3.92D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420841458 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420841458 IErMin= 6 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 3.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.230D-02-0.282D-02 0.426D-01 0.253D+00 0.709D+00 Coeff: 0.174D-03-0.230D-02-0.282D-02 0.426D-01 0.253D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=7.55D-08 DE=-1.31D-12 OVMax= 9.65D-08 SCF Done: E(RB+HF-LYP) = -248.239420841 A.U. after 6 cycles Convg = 0.4451D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911918873D+02 PE=-9.836340398392D+02 EE= 2.848209266959D+02 Leave Link 502 at Tue Jul 29 03:15:16 2008, MaxMem= 1009254400 cpu: 15.3 (Enter /share/apps//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 Tue Jul 29 03:15:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.68D-03 Max=3.99D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.34D-04 Max=3.65D-03 LinEq1: Iter= 11 NonCon= 21 RMS=6.01D-05 Max=1.36D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.69D-05 Max=1.11D-03 LinEq1: Iter= 13 NonCon= 21 RMS=3.07D-05 Max=5.63D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.67D-06 Max=1.32D-04 LinEq1: Iter= 15 NonCon= 13 RMS=2.22D-06 Max=6.24D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.41D-07 Max=1.11D-05 LinEq1: Iter= 17 NonCon= 7 RMS=8.96D-08 Max=1.46D-06 LinEq1: Iter= 18 NonCon= 1 RMS=3.06D-08 Max=6.66D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.60D-09 Max=9.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.214451D-02 0.620856D+02 3 -0.243177D-04 0.831257D-02 0.230247D+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 0.221790D-02 0.634886D+02 3 -0.214035D-04 0.873936D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.226467D-02 0.643113D+02 3 -0.193930D-04 0.899241D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.234011D-02 0.655363D+02 3 -0.158857D-04 0.937268D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263514D-02 0.694118D+02 3 0.171643D-05 0.106006D-01 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292010D-02 0.722232D+02 3 0.281629D-04 0.115168D-01 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.332066D-02 0.752422D+02 3 0.106483D-03 0.125622D-01 0.279132D+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 0.671968D+02 0.214451D-02-0.243177D-04 2 0.214451D-02 0.620856D+02 0.831257D-02 3-0.243177D-04 0.831257D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.221790D-02-0.214035D-04 2 0.221790D-02 0.634886D+02 0.873936D-02 3-0.214035D-04 0.873936D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.226467D-02-0.193930D-04 2 0.226467D-02 0.643113D+02 0.899241D-02 3-0.193930D-04 0.899241D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.234011D-02-0.158857D-04 2 0.234011D-02 0.655363D+02 0.937268D-02 3-0.158857D-04 0.937268D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263514D-02 0.171643D-05 2 0.263514D-02 0.694118D+02 0.106006D-01 3 0.171643D-05 0.106006D-01 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292010D-02 0.281629D-04 2 0.292010D-02 0.722232D+02 0.115168D-01 3 0.281629D-04 0.115168D-01 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.332066D-02 0.106483D-03 2 0.332066D-02 0.752422D+02 0.125622D-01 3 0.106483D-03 0.125622D-01 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:16:37 2008, MaxMem= 1009254400 cpu: 229.8 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50342 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44144 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029560 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001720 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324412 -0.001720 -0.001720 0.488573 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180128 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168818 9 H 0.226726 10 H 0.226716 11 H 0.233329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0005 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0000 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0000 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1851 ZZZ= -0.0176 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0049 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0090 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= -0.0334 ZZZX= 0.0000 ZZZY= -0.0259 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0084 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038825004145D+02 E-N=-9.836340389727D+02 KE= 2.466911918873D+02 Exact polarizability: 67.197 0.002 62.086 0.000 0.008 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 0.021 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:16:48 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//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 Tue Jul 29 03:16:59 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8824994481 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 Tue Jul 29 03:17:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:17:21 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:17:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:17:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420473219 DIIS: error= 5.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420473219 IErMin= 1 ErrMin= 5.02D-05 ErrMax= 5.02D-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= -248.239420811347 Delta-E= -0.000000338128 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420811347 IErMin= 2 ErrMin= 5.00D-06 ErrMax= 5.00D-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= -248.239420814748 Delta-E= -0.000000003401 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420814748 IErMin= 3 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.162D+00 0.852D+00 Coeff: -0.144D-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= -248.239420814800 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420814800 IErMin= 4 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.227D-01 0.875D-01 0.934D+00 Coeff: 0.148D-02-0.227D-01 0.875D-01 0.934D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.26D-08 MaxDP=3.24D-07 DE=-5.25D-11 OVMax= 6.45D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239420814803 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420814803 IErMin= 5 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 4.16D-13 BMatP= 8.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.157D-01 0.395D-01 0.552D+00 0.423D+00 Coeff: 0.108D-02-0.157D-01 0.395D-01 0.552D+00 0.423D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.29D-07 DE=-2.50D-12 OVMax= 4.22D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420814804 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420814804 IErMin= 6 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 4.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.254D-02-0.216D-02 0.511D-01 0.227D+00 0.726D+00 Coeff: 0.190D-03-0.254D-02-0.216D-02 0.511D-01 0.227D+00 0.726D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=7.57D-08 DE=-7.39D-13 OVMax= 9.14D-08 SCF Done: E(RB+HF-LYP) = -248.239420815 A.U. after 6 cycles Convg = 0.4413D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911917158D+02 PE=-9.836340377900D+02 EE= 2.848209258113D+02 Leave Link 502 at Tue Jul 29 03:17:58 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//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 Tue Jul 29 03:18:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.32D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.70D-03 Max=4.05D-02 LinEq1: Iter= 10 NonCon= 21 RMS=4.43D-04 Max=1.22D-02 LinEq1: Iter= 11 NonCon= 21 RMS=1.81D-04 Max=5.37D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.65D-05 Max=9.81D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.46D-05 Max=6.04D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.93D-06 Max=1.20D-04 LinEq1: Iter= 15 NonCon= 13 RMS=2.07D-06 Max=6.54D-05 LinEq1: Iter= 16 NonCon= 11 RMS=5.52D-07 Max=1.15D-05 LinEq1: Iter= 17 NonCon= 6 RMS=8.74D-08 Max=1.44D-06 LinEq1: Iter= 18 NonCon= 1 RMS=3.01D-08 Max=6.55D-07 LinEq1: Iter= 19 NonCon= 0 RMS=7.54D-09 Max=9.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.214452D-02 0.620856D+02 3 -0.805811D-05 -0.809846D-02 0.230247D+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 0.221790D-02 0.634886D+02 3 -0.404658D-05 -0.849380D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.226467D-02 0.643113D+02 3 -0.136001D-05 -0.872605D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710776D+02 2 0.234011D-02 0.655363D+02 3 0.320404D-05 -0.907138D-02 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263512D-02 0.694118D+02 3 0.246771D-04 -0.101394D-01 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292006D-02 0.722232D+02 3 0.548196D-04 -0.108385D-01 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827206D+02 2 0.332063D-02 0.752422D+02 3 0.139854D-03 -0.112919D-01 0.279132D+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 0.671968D+02 0.214452D-02-0.805811D-05 2 0.214452D-02 0.620856D+02-0.809846D-02 3-0.805811D-05-0.809846D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687654D+02 0.221790D-02-0.404658D-05 2 0.221790D-02 0.634886D+02-0.849380D-02 3-0.404658D-05-0.849380D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.226467D-02-0.136001D-05 2 0.226467D-02 0.643113D+02-0.872605D-02 3-0.136001D-05-0.872605D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710776D+02 0.234011D-02 0.320404D-05 2 0.234011D-02 0.655363D+02-0.907138D-02 3 0.320404D-05-0.907138D-02 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263512D-02 0.246771D-04 2 0.263512D-02 0.694118D+02-0.101394D-01 3 0.246771D-04-0.101394D-01 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292006D-02 0.548196D-04 2 0.292006D-02 0.722232D+02-0.108385D-01 3 0.548196D-04-0.108385D-01 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827206D+02 0.332063D-02 0.139854D-03 2 0.332063D-02 0.752422D+02-0.112919D-01 3 0.139854D-03-0.112919D-01 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:19:17 2008, MaxMem= 1009254400 cpu: 225.7 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50342 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44144 1.66468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168218 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029560 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001720 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324412 -0.001720 -0.001720 0.488573 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302015 4 C -0.180128 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168818 9 H 0.226726 10 H 0.226716 11 H 0.233329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066123 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0007 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0000 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0000 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1851 ZZZ= 0.0181 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0065 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0096 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0341 ZZZX= -0.0001 ZZZY= 0.0259 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0083 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038824994481D+02 E-N=-9.836340368526D+02 KE= 2.466911917158D+02 Exact polarizability: 67.197 0.002 62.086 0.000 -0.008 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 -0.021 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:19:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:19:40 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8783814628 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 Tue Jul 29 03:19:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:20:03 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:20:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:20:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420387393 DIIS: error= 2.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420387393 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= -248.239420482163 Delta-E= -0.000000094770 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420482163 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.25D-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= -248.239420497499 Delta-E= -0.000000015336 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420497499 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01 0.431D+00 0.551D+00 Coeff: 0.179D-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= -248.239420519300 Delta-E= -0.000000021801 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420519300 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: 0.206D-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=6.09D-07 MaxDP=8.22D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420520363 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 9.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420520363 IErMin= 5 ErrMin= 9.82D-07 ErrMax= 9.82D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 9.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.496D-01 0.775D-01 0.166D+00 0.708D+00 Coeff: -0.175D-02 0.496D-01 0.775D-01 0.166D+00 0.708D+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= -248.239420520380 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420520380 IErMin= 6 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 9.85D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.748D-02 0.160D-01 0.594D-01 0.439D+00 0.479D+00 Coeff: -0.135D-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=-1.68D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420520391 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420520391 IErMin= 7 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 9.85D-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: 0.488D+00 Coeff: -0.657D-03 0.221D-03 0.303D-02 0.210D-01 0.205D+00 0.284D+00 Coeff: 0.488D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.78D-07 DE=-1.09D-11 OVMax= 4.01D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420520391 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420520391 IErMin= 8 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 7.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-04-0.406D-03-0.233D-03 0.152D-02 0.271D-01 0.462D-01 Coeff-Com: 0.156D+00 0.770D+00 Coeff: -0.669D-04-0.406D-03-0.233D-03 0.152D-02 0.271D-01 0.462D-01 Coeff: 0.156D+00 0.770D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.37D-09 MaxDP=5.51D-08 DE=-3.98D-13 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420520 A.U. after 8 cycles Convg = 0.3373D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900561428D+02 PE=-9.836249284148D+02 EE= 2.848170702888D+02 Leave Link 502 at Tue Jul 29 03:20:40 2008, MaxMem= 1009254400 cpu: 18.8 (Enter /share/apps//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 Tue Jul 29 03:20:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.11D-03 Max=2.67D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.19D-03 Max=3.32D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.71D-04 Max=7.09D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.47D-05 Max=9.90D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.75D-05 Max=9.48D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.71D-06 Max=1.16D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.91D-06 Max=6.54D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.39D-07 Max=1.10D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.03D-08 Max=9.27D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-08 Max=3.22D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.12D-09 Max=6.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672125D+02 2 0.816066D-02 0.620895D+02 3 -0.156451D-04 0.107274D-03 0.230258D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687814D+02 2 0.840467D-02 0.634925D+02 3 -0.121682D-04 0.123007D-03 0.232792D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697070D+02 2 0.854960D-02 0.643152D+02 3 -0.981159D-05 0.133409D-03 0.234315D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710941D+02 2 0.876850D-02 0.655401D+02 3 -0.576409D-05 0.150885D-03 0.236664D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755728D+02 2 0.949445D-02 0.694157D+02 3 0.138103D-04 0.230898D-03 0.245455D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789434D+02 2 0.100670D-01 0.722271D+02 3 0.421338D-04 0.339462D-03 0.255231D+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 0.107469D-01 0.752461D+02 3 0.123874D-03 0.635514D-03 0.279160D+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 0.672125D+02 0.816066D-02-0.156451D-04 2 0.816066D-02 0.620895D+02 0.107274D-03 3-0.156451D-04 0.107274D-03 0.230258D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687814D+02 0.840467D-02-0.121682D-04 2 0.840467D-02 0.634925D+02 0.123007D-03 3-0.121682D-04 0.123007D-03 0.232792D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697070D+02 0.854960D-02-0.981159D-05 2 0.854960D-02 0.643152D+02 0.133409D-03 3-0.981159D-05 0.133409D-03 0.234315D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710941D+02 0.876850D-02-0.576409D-05 2 0.876850D-02 0.655401D+02 0.150885D-03 3-0.576409D-05 0.150885D-03 0.236664D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755728D+02 0.949445D-02 0.138103D-04 2 0.949445D-02 0.694157D+02 0.230898D-03 3 0.138103D-04 0.230898D-03 0.245455D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789434D+02 0.100670D-01 0.421338D-04 2 0.100670D-01 0.722271D+02 0.339462D-03 3 0.421338D-04 0.339462D-03 0.255231D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827390D+02 0.107469D-01 0.123874D-03 2 0.107469D-01 0.752461D+02 0.635514D-03 3 0.123874D-03 0.635514D-03 0.279160D+02 Leave Link 1002 at Tue Jul 29 03:22:06 2008, MaxMem= 1009254400 cpu: 242.6 (Enter /share/apps//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 -10.23613 -10.22470 -10.21587 Alpha occ. eigenvalues -- -10.21580 -0.95215 -0.81304 -0.77172 -0.63797 Alpha occ. eigenvalues -- -0.63632 -0.53600 -0.48698 -0.48093 -0.44161 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37454 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13655 0.14347 Alpha virt. eigenvalues -- 0.14803 0.17340 0.17592 0.21017 0.23342 Alpha virt. eigenvalues -- 0.26747 0.26805 0.28954 0.31164 0.34552 Alpha virt. eigenvalues -- 0.35213 0.36105 0.37809 0.40553 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43802 0.45221 0.48563 0.50344 Alpha virt. eigenvalues -- 0.56590 0.61637 0.63989 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90012 1.04997 1.06387 Alpha virt. eigenvalues -- 1.07307 1.09278 1.14253 1.18944 1.20946 Alpha virt. eigenvalues -- 1.36752 1.44145 1.66472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164650 0.522473 0.522515 -0.044081 -0.033019 -0.044089 2 C 0.522473 5.408191 -0.228849 0.400405 0.335347 -0.040032 3 C 0.522515 -0.228849 5.408012 -0.040044 0.008785 0.400501 4 C -0.044081 0.400405 -0.040044 5.167780 -0.061170 -0.052619 5 H -0.033019 0.335347 0.008785 -0.061170 0.508010 -0.002107 6 C -0.044089 -0.040032 0.400501 -0.052619 -0.002107 5.168078 7 H -0.033028 0.008788 0.335344 -0.002108 0.000041 -0.061151 8 C -0.036495 -0.097964 -0.097994 0.533264 0.004767 0.533203 9 H 0.003457 -0.011788 0.001723 0.298347 0.003563 0.004881 10 H 0.003461 0.001728 -0.011732 0.004876 0.000006 0.298332 11 H -0.000297 0.003752 0.003750 -0.024941 -0.000082 -0.024973 7 8 9 10 11 1 N -0.033028 -0.036495 0.003457 0.003461 -0.000297 2 C 0.008788 -0.097964 -0.011788 0.001728 0.003752 3 C 0.335344 -0.097994 0.001723 -0.011732 0.003750 4 C -0.002108 0.533264 0.298347 0.004876 -0.024941 5 H 0.000041 0.004767 0.003563 0.000006 -0.000082 6 C -0.061151 0.533203 0.004881 0.298332 -0.024973 7 H 0.507953 0.004765 0.000006 0.003573 -0.000082 8 C 0.004765 5.029612 -0.014379 -0.014368 0.324413 9 H 0.000006 -0.014379 0.489655 -0.000076 -0.001725 10 H 0.003573 -0.014368 -0.000076 0.489200 -0.001719 11 H -0.000082 0.324413 -0.001725 -0.001719 0.488548 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.302054 3 C -0.302011 4 C -0.179709 5 H 0.235858 6 C -0.180024 7 H 0.235898 8 C -0.168823 9 H 0.226336 10 H 0.226721 11 H 0.233357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066196 3 C -0.066113 4 C 0.046627 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064534 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 2.6775 Z= 0.0001 Tot= 2.6775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4072 YY= -36.8125 ZZ= -38.1998 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0659 YY= -2.3393 ZZ= -3.7266 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 19.1813 ZZZ= 0.0002 XYY= -0.0176 XXY= -1.9569 XXZ= 0.0008 XZZ= -0.0021 YZZ= -1.3352 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4727 YYYY= -286.1977 ZZZZ= -42.0081 XXXY= -0.0060 XXXZ= -0.0002 YYYX= 0.0227 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6989 XXZZ= -59.4347 YYZZ= -57.7476 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0038 N-N= 2.038783814628D+02 E-N=-9.836249275342D+02 KE= 2.466900561428D+02 Exact polarizability: 67.213 0.008 62.089 0.000 0.000 23.026 Approx polarizability: 110.547 0.009 106.605 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:22:17 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:22:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8866430182 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 Tue Jul 29 03:22:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:22:50 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:23:01 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:23:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420475830 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420475830 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= -248.239420570704 Delta-E= -0.000000094874 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420570704 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-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= -248.239420586136 Delta-E= -0.000000015431 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420586136 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 0.552D+00 Coeff: 0.181D-01 0.430D+00 0.552D+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= -248.239420607958 Delta-E= -0.000000021823 Rises=F Damp=F DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420607958 IErMin= 4 ErrMin= 4.68D-06 ErrMax= 4.68D-06 EMaxC= 1.00D-01 BMatC= 9.39D-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=8.23D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420609023 Delta-E= -0.000000001064 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420609023 IErMin= 5 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 9.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.495D-01 0.775D-01 0.166D+00 0.708D+00 Coeff: -0.174D-02 0.495D-01 0.775D-01 0.166D+00 0.708D+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= -248.239420609040 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420609040 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 9.87D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.746D-02 0.160D-01 0.595D-01 0.439D+00 0.479D+00 Coeff: -0.134D-02 0.746D-02 0.160D-01 0.595D-01 0.439D+00 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.01D-06 DE=-1.75D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420609050 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420609050 IErMin= 7 ErrMin= 9.61D-08 ErrMax= 9.61D-08 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 9.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.222D-03 0.303D-02 0.210D-01 0.205D+00 0.284D+00 Coeff-Com: 0.487D+00 Coeff: -0.657D-03 0.222D-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=-9.95D-12 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420609050 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420609050 IErMin= 8 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 7.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04-0.406D-03-0.233D-03 0.153D-02 0.271D-01 0.462D-01 Coeff-Com: 0.155D+00 0.770D+00 Coeff: -0.672D-04-0.406D-03-0.233D-03 0.153D-02 0.271D-01 0.462D-01 Coeff: 0.155D+00 0.770D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.52D-08 DE=-5.68D-13 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420609 A.U. after 8 cycles Convg = 0.3376D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923336957D+02 PE=-9.836432000318D+02 EE= 2.848248027089D+02 Leave Link 502 at Tue Jul 29 03:23:28 2008, MaxMem= 1009254400 cpu: 19.1 (Enter /share/apps//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 Tue Jul 29 03:23:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-03 Max=3.81D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.98D-03 Max=3.97D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.47D-05 Max=9.16D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.21D-05 Max=6.03D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.98D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.99D-06 Max=6.41D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.16D-05 LinEq1: Iter= 17 NonCon= 5 RMS=8.17D-08 Max=1.78D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.11D-08 Max=3.96D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.89D-09 Max=4.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671810D+02 2 -0.386421D-02 0.620818D+02 3 -0.167313D-04 0.106838D-03 0.230235D+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 -0.396099D-02 0.634847D+02 3 -0.132825D-04 0.122556D-03 0.232769D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696745D+02 2 -0.401210D-02 0.643074D+02 3 -0.109420D-04 0.132949D-03 0.234292D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710610D+02 2 -0.407973D-02 0.655323D+02 3 -0.691830D-05 0.150412D-03 0.236640D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755382D+02 2 -0.421447D-02 0.694078D+02 3 0.125821D-04 0.230375D-03 0.245428D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789076D+02 2 -0.421640D-02 0.722192D+02 3 0.408469D-04 0.338884D-03 0.255198D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827021D+02 2 -0.409450D-02 0.752382D+02 3 0.122458D-03 0.634726D-03 0.279103D+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 0.671810D+02-0.386421D-02-0.167313D-04 2-0.386421D-02 0.620818D+02 0.106838D-03 3-0.167313D-04 0.106838D-03 0.230235D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687493D+02-0.396099D-02-0.132825D-04 2-0.396099D-02 0.634847D+02 0.122556D-03 3-0.132825D-04 0.122556D-03 0.232769D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696745D+02-0.401210D-02-0.109420D-04 2-0.401210D-02 0.643074D+02 0.132949D-03 3-0.109420D-04 0.132949D-03 0.234292D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710610D+02-0.407973D-02-0.691830D-05 2-0.407973D-02 0.655323D+02 0.150412D-03 3-0.691830D-05 0.150412D-03 0.236640D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755382D+02-0.421447D-02 0.125821D-04 2-0.421447D-02 0.694078D+02 0.230375D-03 3 0.125821D-04 0.230375D-03 0.245428D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789076D+02-0.421640D-02 0.408469D-04 2-0.421640D-02 0.722192D+02 0.338884D-03 3 0.408469D-04 0.338884D-03 0.255198D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827021D+02-0.409450D-02 0.122458D-03 2-0.409450D-02 0.752382D+02 0.634726D-03 3 0.122458D-03 0.634726D-03 0.279103D+02 Leave Link 1002 at Tue Jul 29 03:24:52 2008, MaxMem= 1009254400 cpu: 242.7 (Enter /share/apps//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 -10.23612 -10.22467 -10.21578 Alpha occ. eigenvalues -- -10.21571 -0.95213 -0.81304 -0.77174 -0.63804 Alpha occ. eigenvalues -- -0.63631 -0.53603 -0.48698 -0.48108 -0.44167 Alpha occ. eigenvalues -- -0.41210 -0.40105 -0.37456 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03704 -0.02598 0.11970 0.13660 0.14367 Alpha virt. eigenvalues -- 0.14805 0.17343 0.17603 0.21020 0.23346 Alpha virt. eigenvalues -- 0.26760 0.26805 0.28955 0.31174 0.34554 Alpha virt. eigenvalues -- 0.35213 0.36092 0.37819 0.40549 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43806 0.45225 0.48559 0.50339 Alpha virt. eigenvalues -- 0.56585 0.61629 0.63995 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70500 0.71337 0.90013 1.05022 1.06404 Alpha virt. eigenvalues -- 1.07308 1.09288 1.14300 1.18995 1.20947 Alpha virt. eigenvalues -- 1.36774 1.44144 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164570 0.522547 0.522496 -0.044072 -0.033006 -0.044094 2 C 0.522547 5.407864 -0.228800 0.400419 0.335320 -0.039989 3 C 0.522496 -0.228800 5.408025 -0.040040 0.008790 0.400482 4 C -0.044072 0.400419 -0.040040 5.168656 -0.061164 -0.052748 5 H -0.033006 0.335320 0.008790 -0.061164 0.508031 -0.002109 6 C -0.044094 -0.039989 0.400482 -0.052748 -0.002109 5.168024 7 H -0.033025 0.008790 0.335323 -0.002107 0.000041 -0.061137 8 C -0.036490 -0.098009 -0.097970 0.533298 0.004769 0.533245 9 H 0.003459 -0.011722 0.001729 0.298386 0.003588 0.004891 10 H 0.003459 0.001721 -0.011766 0.004896 0.000006 0.298387 11 H -0.000297 0.003752 0.003751 -0.024977 -0.000082 -0.024938 7 8 9 10 11 1 N -0.033025 -0.036490 0.003459 0.003459 -0.000297 2 C 0.008790 -0.098009 -0.011722 0.001721 0.003752 3 C 0.335323 -0.097970 0.001729 -0.011766 0.003751 4 C -0.002107 0.533298 0.298386 0.004896 -0.024977 5 H 0.000041 0.004769 0.003588 0.000006 -0.000082 6 C -0.061137 0.533245 0.004891 0.298387 -0.024938 7 H 0.507965 0.004766 0.000006 0.003575 -0.000082 8 C 0.004766 5.029512 -0.014342 -0.014373 0.324410 9 H 0.000006 -0.014342 0.488676 -0.000077 -0.001714 10 H 0.003575 -0.014373 -0.000077 0.489181 -0.001721 11 H -0.000082 0.324410 -0.001714 -0.001721 0.488596 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301892 3 C -0.302020 4 C -0.180547 5 H 0.235816 6 C -0.180015 7 H 0.235886 8 C -0.168816 9 H 0.227119 10 H 0.226712 11 H 0.233304 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066076 3 C -0.066134 4 C 0.046571 5 H 0.000000 6 C 0.046698 7 H 0.000000 8 C 0.064488 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 2.6783 Z= 0.0001 Tot= 2.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4075 YY= -36.8099 ZZ= -38.1981 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0643 YY= -2.3380 ZZ= -3.7263 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= 19.1890 ZZZ= 0.0002 XYY= -0.0099 XXY= -1.9561 XXZ= 0.0008 XZZ= 0.0034 YZZ= -1.3332 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4410 YYYY= -286.1842 ZZZZ= -42.0063 XXXY= -0.0009 XXXZ= -0.0002 YYYX= 0.0450 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6844 XXZZ= -59.4196 YYZZ= -57.7446 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0027 N-N= 2.038866430182D+02 E-N=-9.836432009112D+02 KE= 2.466923336957D+02 Exact polarizability: 67.181 -0.004 62.082 0.000 0.000 23.024 Approx polarizability: 110.508 -0.003 106.594 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:25:04 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 Tue Jul 29 03:25:15 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//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 203.8802579581 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 Tue Jul 29 03:25:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:25:39 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:25:50 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:26:01 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420903187 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420903187 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= 7.49D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420955425 Delta-E= -0.000000052238 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420955425 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.25D-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= 8.88D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420956074 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420956074 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.490D+00 0.511D+00 Coeff: -0.130D-02 0.490D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.99D-05 DE=-6.49D-10 OVMax= 5.14D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420965927 Delta-E= -0.000000009853 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420965927 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.758D-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= 9.65D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420966312 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420966312 IErMin= 5 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.609D-01 0.789D-01 0.182D+00 0.682D+00 Coeff: -0.371D-02 0.609D-01 0.789D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.93D-08 MaxDP=1.45D-06 DE=-3.84D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420966321 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420966321 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.800D-02 0.152D-01 0.613D-01 0.414D+00 0.504D+00 Coeff: -0.153D-02 0.800D-02 0.152D-01 0.613D-01 0.414D+00 0.504D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=5.86D-07 DE=-9.72D-12 OVMax= 9.19D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420966325 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420966325 IErMin= 7 ErrMin= 6.66D-08 ErrMax= 6.66D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-03 0.858D-03 0.395D-02 0.237D-01 0.200D+00 0.301D+00 Coeff-Com: 0.472D+00 Coeff: -0.652D-03 0.858D-03 0.395D-02 0.237D-01 0.200D+00 0.301D+00 Coeff: 0.472D+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= -248.239420966325 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420966325 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.21D-15 BMatP= 3.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04-0.630D-03-0.518D-03 0.526D-03 0.172D-01 0.342D-01 Coeff-Com: 0.148D+00 0.801D+00 Coeff: -0.228D-04-0.630D-03-0.518D-03 0.526D-03 0.172D-01 0.342D-01 Coeff: 0.148D+00 0.801D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.31D-08 DE=-1.14D-13 OVMax= 5.28D-08 SCF Done: E(RB+HF-LYP) = -248.239420966 A.U. after 8 cycles Convg = 0.2030D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466905895505D+02 PE=-9.836290807367D+02 EE= 2.848188122617D+02 Leave Link 502 at Tue Jul 29 03:26:18 2008, MaxMem= 1009254400 cpu: 22.4 (Enter /share/apps//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 Tue Jul 29 03:26:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.10D-03 Max=1.91D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.14D-03 Max=3.23D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.71D-04 Max=7.07D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.21D-05 Max=9.66D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.09D-05 Max=6.61D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.86D-06 Max=1.19D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.93D-06 Max=6.50D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.93D-08 Max=1.35D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.97D-08 Max=3.92D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.06D-09 Max=6.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672027D+02 2 0.730889D-02 0.620903D+02 3 -0.160013D-04 0.107266D-03 0.230248D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687714D+02 2 0.747435D-02 0.634933D+02 3 -0.125309D-04 0.122992D-03 0.232782D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696969D+02 2 0.757287D-02 0.643160D+02 3 -0.101777D-04 0.133389D-03 0.234305D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710838D+02 2 0.772231D-02 0.655410D+02 3 -0.613475D-05 0.150856D-03 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755622D+02 2 0.822740D-02 0.694166D+02 3 0.134306D-04 0.230817D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789325D+02 2 0.864141D-02 0.722281D+02 3 0.417529D-04 0.339277D-03 0.255210D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827279D+02 2 0.915700D-02 0.752471D+02 3 0.123453D-03 0.634796D-03 0.279098D+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 0.672027D+02 0.730889D-02-0.160013D-04 2 0.730889D-02 0.620903D+02 0.107266D-03 3-0.160013D-04 0.107266D-03 0.230248D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687714D+02 0.747435D-02-0.125309D-04 2 0.747435D-02 0.634933D+02 0.122992D-03 3-0.125309D-04 0.122992D-03 0.232782D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696969D+02 0.757287D-02-0.101777D-04 2 0.757287D-02 0.643160D+02 0.133389D-03 3-0.101777D-04 0.133389D-03 0.234305D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710838D+02 0.772231D-02-0.613475D-05 2 0.772231D-02 0.655410D+02 0.150856D-03 3-0.613475D-05 0.150856D-03 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755622D+02 0.822740D-02 0.134306D-04 2 0.822740D-02 0.694166D+02 0.230817D-03 3 0.134306D-04 0.230817D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789325D+02 0.864141D-02 0.417529D-04 2 0.864141D-02 0.722281D+02 0.339277D-03 3 0.417529D-04 0.339277D-03 0.255210D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827279D+02 0.915700D-02 0.123453D-03 2 0.915700D-02 0.752471D+02 0.634796D-03 3 0.123453D-03 0.634796D-03 0.279098D+02 Leave Link 1002 at Tue Jul 29 03:27:40 2008, MaxMem= 1009254400 cpu: 236.2 (Enter /share/apps//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 -10.22468 -10.21584 Alpha occ. eigenvalues -- -10.21579 -0.95215 -0.81304 -0.77172 -0.63800 Alpha occ. eigenvalues -- -0.63630 -0.53601 -0.48699 -0.48097 -0.44163 Alpha occ. eigenvalues -- -0.41211 -0.40106 -0.37452 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13653 0.14356 Alpha virt. eigenvalues -- 0.14802 0.17340 0.17596 0.21017 0.23338 Alpha virt. eigenvalues -- 0.26754 0.26806 0.28954 0.31168 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36099 0.37815 0.40557 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45224 0.48559 0.50337 Alpha virt. eigenvalues -- 0.56579 0.61645 0.63993 0.66331 0.66999 Alpha virt. eigenvalues -- 0.70499 0.71337 0.90013 1.05008 1.06389 Alpha virt. eigenvalues -- 1.07301 1.09289 1.14260 1.18956 1.20945 Alpha virt. eigenvalues -- 1.36766 1.44142 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164634 0.522449 0.522518 -0.044042 -0.033011 -0.044082 2 C 0.522449 5.408031 -0.228840 0.400489 0.335317 -0.040012 3 C 0.522518 -0.228840 5.407980 -0.040008 0.008789 0.400538 4 C -0.044042 0.400489 -0.040008 5.167972 -0.061127 -0.052733 5 H -0.033011 0.335317 0.008789 -0.061127 0.507989 -0.002107 6 C -0.044082 -0.040012 0.400538 -0.052733 -0.002107 5.168087 7 H -0.033025 0.008791 0.335329 -0.002107 0.000041 -0.061141 8 C -0.036507 -0.097950 -0.098008 0.533219 0.004765 0.533198 9 H 0.003454 -0.011773 0.001723 0.298333 0.003570 0.004897 10 H 0.003460 0.001724 -0.011758 0.004890 0.000006 0.298355 11 H -0.000298 0.003754 0.003750 -0.024958 -0.000082 -0.024964 7 8 9 10 11 1 N -0.033025 -0.036507 0.003454 0.003460 -0.000298 2 C 0.008791 -0.097950 -0.011773 0.001724 0.003754 3 C 0.335329 -0.098008 0.001723 -0.011758 0.003750 4 C -0.002107 0.533219 0.298333 0.004890 -0.024958 5 H 0.000041 0.004765 0.003570 0.000006 -0.000082 6 C -0.061141 0.533198 0.004897 0.298355 -0.024964 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029655 -0.014370 -0.014360 0.324404 9 H 0.000006 -0.014370 0.489444 -0.000076 -0.001728 10 H 0.003574 -0.014360 -0.000076 0.489192 -0.001720 11 H -0.000082 0.324404 -0.001728 -0.001720 0.488585 Mulliken atomic charges: 1 1 N -0.025550 2 C -0.301981 3 C -0.302011 4 C -0.179929 5 H 0.235851 6 C -0.180035 7 H 0.235892 8 C -0.168810 9 H 0.226520 10 H 0.226713 11 H 0.233340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025550 2 C -0.066130 3 C -0.066119 4 C 0.046592 5 H 0.000000 6 C 0.046678 7 H 0.000000 8 C 0.064530 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 2.6781 Z= 0.0001 Tot= 2.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4096 YY= -36.8096 ZZ= -38.1994 XY= 0.0059 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0633 YY= -2.3368 ZZ= -3.7265 XY= 0.0059 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= 19.1843 ZZZ= 0.0002 XYY= -0.0107 XXY= -1.9558 XXZ= 0.0008 XZZ= -0.0004 YZZ= -1.3356 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4819 YYYY= -286.1959 ZZZZ= -42.0076 XXXY= -0.0060 XXXZ= -0.0002 YYYX= 0.0347 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6864 XXZZ= -59.4296 YYZZ= -57.7484 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0033 N-N= 2.038802579581D+02 E-N=-9.836290801352D+02 KE= 2.466905895505D+02 Exact polarizability: 67.203 0.007 62.090 0.000 0.000 23.025 Approx polarizability: 110.534 0.009 106.608 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:27:52 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:28:03 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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 203.8847617956 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 Tue Jul 29 03:28:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:28:25 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:28:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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 Tue Jul 29 03:28:47 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420708482 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420708482 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=1.17D-04 OVMax= 7.51D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420760718 Delta-E= -0.000000052235 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420760718 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 9.24D-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= 8.88D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420761367 Delta-E= -0.000000000650 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420761367 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 9.24D-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=-6.50D-10 OVMax= 5.14D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420771216 Delta-E= -0.000000009848 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420771216 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 8.56D-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=3.80D-07 MaxDP=5.39D-06 DE=-9.85D-09 OVMax= 9.64D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420771600 Delta-E= -0.000000000385 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420771600 IErMin= 5 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.608D-01 0.787D-01 0.182D+00 0.682D+00 Coeff: -0.371D-02 0.608D-01 0.787D-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= -248.239420771609 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420771609 IErMin= 6 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 3.77D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.801D-02 0.152D-01 0.615D-01 0.414D+00 0.503D+00 Coeff: -0.153D-02 0.801D-02 0.152D-01 0.615D-01 0.414D+00 0.503D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=5.86D-07 DE=-8.47D-12 OVMax= 9.19D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420771613 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420771613 IErMin= 7 ErrMin= 6.65D-08 ErrMax= 6.65D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 3.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.868D-03 0.396D-02 0.238D-01 0.200D+00 0.301D+00 Coeff-Com: 0.472D+00 Coeff: -0.653D-03 0.868D-03 0.396D-02 0.238D-01 0.200D+00 0.301D+00 Coeff: 0.472D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-4.09D-12 OVMax= 2.81D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420771614 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420771614 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.23D-15 BMatP= 3.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04-0.630D-03-0.518D-03 0.529D-03 0.172D-01 0.342D-01 Coeff-Com: 0.149D+00 0.801D+00 Coeff: -0.228D-04-0.630D-03-0.518D-03 0.529D-03 0.172D-01 0.342D-01 Coeff: 0.149D+00 0.801D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.32D-08 DE=-1.36D-12 OVMax= 5.28D-08 SCF Done: E(RB+HF-LYP) = -248.239420772 A.U. after 8 cycles Convg = 0.2032D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466917978467D+02 PE=-9.836390379523D+02 EE= 2.848230575383D+02 Leave Link 502 at Tue Jul 29 03:29:02 2008, MaxMem= 1009254400 cpu: 19.0 (Enter /share/apps//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 Tue Jul 29 03:29:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.59D-03 Max=3.91D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.00D-03 Max=3.93D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.15D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.85D-05 Max=7.33D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.78D-05 Max=6.11D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.93D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=6.48D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.13D-05 LinEq1: Iter= 17 NonCon= 5 RMS=7.40D-08 Max=1.45D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.06D-08 Max=4.46D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.69D-09 Max=4.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671908D+02 2 -0.300872D-02 0.620809D+02 3 -0.163752D-04 0.106846D-03 0.230245D+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 -0.302705D-02 0.634838D+02 3 -0.129200D-04 0.122572D-03 0.232779D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696846D+02 2 -0.303182D-02 0.643065D+02 3 -0.105761D-04 0.132970D-03 0.234302D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710712D+02 2 -0.303008D-02 0.655314D+02 3 -0.654785D-05 0.150442D-03 0.236651D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755487D+02 2 -0.294432D-02 0.694069D+02 3 0.129615D-04 0.230457D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789184D+02 2 -0.278800D-02 0.722183D+02 3 0.412272D-04 0.339070D-03 0.255220D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827131D+02 2 -0.250217D-02 0.752372D+02 3 0.122878D-03 0.635448D-03 0.279165D+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 0.671908D+02-0.300872D-02-0.163752D-04 2-0.300872D-02 0.620809D+02 0.106846D-03 3-0.163752D-04 0.106846D-03 0.230245D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687593D+02-0.302705D-02-0.129200D-04 2-0.302705D-02 0.634838D+02 0.122572D-03 3-0.129200D-04 0.122572D-03 0.232779D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696846D+02-0.303182D-02-0.105761D-04 2-0.303182D-02 0.643065D+02 0.132970D-03 3-0.105761D-04 0.132970D-03 0.234302D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710712D+02-0.303008D-02-0.654785D-05 2-0.303008D-02 0.655314D+02 0.150442D-03 3-0.654785D-05 0.150442D-03 0.236651D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755487D+02-0.294432D-02 0.129615D-04 2-0.294432D-02 0.694069D+02 0.230457D-03 3 0.129615D-04 0.230457D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789184D+02-0.278800D-02 0.412272D-04 2-0.278800D-02 0.722183D+02 0.339070D-03 3 0.412272D-04 0.339070D-03 0.255220D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827131D+02-0.250217D-02 0.122878D-03 2-0.250217D-02 0.752372D+02 0.635448D-03 3 0.122878D-03 0.635448D-03 0.279165D+02 Leave Link 1002 at Tue Jul 29 03:30:27 2008, MaxMem= 1009254400 cpu: 242.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23613 -10.23612 -10.22469 -10.21579 Alpha occ. eigenvalues -- -10.21575 -0.95213 -0.81304 -0.77174 -0.63801 Alpha occ. eigenvalues -- -0.63633 -0.53602 -0.48697 -0.48104 -0.44165 Alpha occ. eigenvalues -- -0.41209 -0.40105 -0.37458 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03704 -0.02598 0.11970 0.13662 0.14357 Alpha virt. eigenvalues -- 0.14806 0.17343 0.17598 0.21020 0.23350 Alpha virt. eigenvalues -- 0.26753 0.26805 0.28954 0.31170 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37813 0.40545 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43804 0.45222 0.48563 0.50346 Alpha virt. eigenvalues -- 0.56595 0.61621 0.63991 0.66331 0.67002 Alpha virt. eigenvalues -- 0.70502 0.71335 0.90013 1.05011 1.06402 Alpha virt. eigenvalues -- 1.07314 1.09277 1.14293 1.18982 1.20947 Alpha virt. eigenvalues -- 1.36760 1.44147 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164586 0.522570 0.522494 -0.044111 -0.033014 -0.044101 2 C 0.522570 5.408025 -0.228808 0.400336 0.335350 -0.040010 3 C 0.522494 -0.228808 5.408057 -0.040076 0.008786 0.400446 4 C -0.044111 0.400336 -0.040076 5.168462 -0.061207 -0.052635 5 H -0.033014 0.335350 0.008786 -0.061207 0.508052 -0.002108 6 C -0.044101 -0.040010 0.400446 -0.052635 -0.002108 5.168016 7 H -0.033028 0.008788 0.335339 -0.002108 0.000041 -0.061147 8 C -0.036477 -0.098024 -0.097956 0.533343 0.004770 0.533250 9 H 0.003462 -0.011737 0.001729 0.298400 0.003582 0.004875 10 H 0.003460 0.001725 -0.011741 0.004881 0.000006 0.298364 11 H -0.000297 0.003751 0.003751 -0.024960 -0.000082 -0.024947 7 8 9 10 11 1 N -0.033028 -0.036477 0.003462 0.003460 -0.000297 2 C 0.008788 -0.098024 -0.011737 0.001725 0.003751 3 C 0.335339 -0.097956 0.001729 -0.011741 0.003751 4 C -0.002108 0.533343 0.298400 0.004881 -0.024960 5 H 0.000041 0.004770 0.003582 0.000006 -0.000082 6 C -0.061147 0.533250 0.004875 0.298364 -0.024947 7 H 0.507960 0.004766 0.000006 0.003573 -0.000082 8 C 0.004766 5.029469 -0.014351 -0.014382 0.324419 9 H 0.000006 -0.014351 0.488889 -0.000076 -0.001711 10 H 0.003573 -0.014382 -0.000076 0.489189 -0.001720 11 H -0.000082 0.324419 -0.001711 -0.001720 0.488558 Mulliken atomic charges: 1 1 N -0.025545 2 C -0.301966 3 C -0.302020 4 C -0.180326 5 H 0.235824 6 C -0.180003 7 H 0.235892 8 C -0.168828 9 H 0.226933 10 H 0.226720 11 H 0.233321 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025545 2 C -0.066143 3 C -0.066128 4 C 0.046607 5 H 0.000000 6 C 0.046716 7 H 0.000000 8 C 0.064492 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6776 Z= 0.0001 Tot= 2.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4052 YY= -36.8127 ZZ= -38.1985 XY= 0.0038 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0669 YY= -2.3406 ZZ= -3.7264 XY= 0.0038 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0108 YYY= 19.1860 ZZZ= 0.0002 XYY= -0.0168 XXY= -1.9572 XXZ= 0.0008 XZZ= 0.0016 YZZ= -1.3328 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4318 YYYY= -286.1860 ZZZZ= -42.0068 XXXY= -0.0011 XXXZ= -0.0002 YYYX= 0.0331 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6968 XXZZ= -59.4248 YYZZ= -57.7438 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0022 N-N= 2.038847617956D+02 E-N=-9.836390385554D+02 KE= 2.466917978467D+02 Exact polarizability: 67.191 -0.003 62.081 0.000 0.000 23.025 Approx polarizability: 110.522 -0.004 106.592 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:30:38 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:30:52 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 203.8825083517 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 Tue Jul 29 03:31:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:31:15 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:31:28 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:31:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420984171 DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420984171 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= 9.26D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421041932 Delta-E= -0.000000057760 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421041932 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=-5.78D-08 OVMax= 1.41D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421042735 Delta-E= -0.000000000803 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421042735 IErMin= 3 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 8.06D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.150D+00 0.865D+00 Coeff: -0.151D-01 0.150D+00 0.865D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.22D-06 DE=-8.03D-10 OVMax= 1.68D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421042755 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.01D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421042755 IErMin= 4 ErrMin= 7.01D-08 ErrMax= 7.01D-08 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 8.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.250D-01 0.614D-01 0.962D+00 Coeff: 0.126D-02-0.250D-01 0.614D-01 0.962D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=3.30D-07 DE=-2.03D-11 OVMax= 5.45D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421042757 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421042757 IErMin= 5 ErrMin= 4.60D-08 ErrMax= 4.60D-08 EMaxC= 1.00D-01 BMatC= 9.77D-14 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-03-0.153D-01 0.164D-01 0.493D+00 0.505D+00 Coeff: 0.891D-03-0.153D-01 0.164D-01 0.493D+00 0.505D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=1.25D-07 DE=-1.42D-12 OVMax= 1.85D-07 SCF Done: E(RB+HF-LYP) = -248.239421043 A.U. after 5 cycles Convg = 0.8394D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911933649D+02 PE=-9.836340564249D+02 EE= 2.848209336655D+02 Leave Link 502 at Tue Jul 29 03:31:53 2008, MaxMem= 1009254400 cpu: 12.8 (Enter /share/apps//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 Tue Jul 29 03:32:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.80D-03 Max=4.35D-02 LinEq1: Iter= 10 NonCon= 21 RMS=7.53D-04 Max=2.51D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.39D-04 Max=3.92D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.36D-05 Max=8.54D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.66D-05 Max=6.37D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.53D-05 Max=5.20D-04 LinEq1: Iter= 15 NonCon= 16 RMS=4.87D-06 Max=9.10D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.21D-07 Max=9.55D-06 LinEq1: Iter= 17 NonCon= 7 RMS=7.06D-08 Max=1.47D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.84D-08 Max=3.83D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.73D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.214936D-02 0.620856D+02 3 0.786109D-03 0.594056D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.222293D-02 0.634886D+02 3 0.695104D-03 0.590460D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.226982D-02 0.643113D+02 3 0.635944D-03 0.591324D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.234541D-02 0.655362D+02 3 0.538215D-03 0.598259D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.264085D-02 0.694118D+02 3 0.109510D-03 0.702980D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292593D-02 0.722232D+02 3 -0.452643D-03 0.973197D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332609D-02 0.752421D+02 3 -0.199257D-02 0.201529D-02 0.279131D+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 0.671968D+02 0.214936D-02 0.786109D-03 2 0.214936D-02 0.620856D+02 0.594056D-03 3 0.786109D-03 0.594056D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.222293D-02 0.695104D-03 2 0.222293D-02 0.634886D+02 0.590460D-03 3 0.695104D-03 0.590460D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.226982D-02 0.635944D-03 2 0.226982D-02 0.643113D+02 0.591324D-03 3 0.635944D-03 0.591324D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.234541D-02 0.538215D-03 2 0.234541D-02 0.655362D+02 0.598259D-03 3 0.538215D-03 0.598259D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.264085D-02 0.109510D-03 2 0.264085D-02 0.694118D+02 0.702980D-03 3 0.109510D-03 0.702980D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292593D-02-0.452643D-03 2 0.292593D-02 0.722232D+02 0.973197D-03 3-0.452643D-03 0.973197D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332609D-02-0.199257D-02 2 0.332609D-02 0.752421D+02 0.201529D-02 3-0.199257D-02 0.201529D-02 0.279131D+02 Leave Link 1002 at Tue Jul 29 03:33:17 2008, MaxMem= 1009254400 cpu: 238.5 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168216 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301973 3 C -0.302016 4 C -0.180127 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0009 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0022 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0022 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0015 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0055 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0010 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= 0.0083 YYYX= 0.0339 YYYZ= 0.0001 ZZZX= -0.0036 ZZZY= -0.0018 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0065 YYXZ= 0.0022 ZZXY= -0.0006 N-N= 2.038825083517D+02 E-N=-9.836340569575D+02 KE= 2.466911933649D+02 Exact polarizability: 67.197 0.002 62.086 0.001 0.001 23.025 Approx polarizability: 110.528 0.003 106.600 -0.001 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:33:28 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:33:40 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8825086635 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 Tue Jul 29 03:33:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:34:06 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:34:17 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:34:30 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420990670 DIIS: error= 1.85D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420990670 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= 9.26D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239421048432 Delta-E= -0.000000057762 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421048432 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=-5.78D-08 OVMax= 1.41D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421049237 Delta-E= -0.000000000805 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421049237 IErMin= 3 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.150D+00 0.865D+00 Coeff: -0.151D-01 0.150D+00 0.865D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.22D-06 DE=-8.05D-10 OVMax= 1.69D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421049255 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.01D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421049255 IErMin= 4 ErrMin= 7.01D-08 ErrMax= 7.01D-08 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 8.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.255D-01 0.589D-01 0.965D+00 Coeff: 0.131D-02-0.255D-01 0.589D-01 0.965D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=3.31D-07 DE=-1.85D-11 OVMax= 5.45D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421049257 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421049257 IErMin= 5 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 6.78D-14 BMatP= 2.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-03-0.141D-01 0.136D-01 0.449D+00 0.551D+00 Coeff: 0.830D-03-0.141D-01 0.136D-01 0.449D+00 0.551D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=1.20D-07 DE=-1.53D-12 OVMax= 1.62D-07 SCF Done: E(RB+HF-LYP) = -248.239421049 A.U. after 5 cycles Convg = 0.7643D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911934723D+02 PE=-9.836340571775D+02 EE= 2.848209339924D+02 Leave Link 502 at Tue Jul 29 03:34:44 2008, MaxMem= 1009254400 cpu: 12.5 (Enter /share/apps//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 Tue Jul 29 03:34:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.33D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.73D-03 Max=4.13D-02 LinEq1: Iter= 10 NonCon= 21 RMS=5.37D-04 Max=1.55D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.08D-04 Max=4.86D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.37D-05 Max=8.57D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.73D-05 Max=6.46D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.79D-05 Max=5.78D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.06D-06 Max=7.52D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.22D-07 Max=9.59D-06 LinEq1: Iter= 17 NonCon= 8 RMS=7.11D-08 Max=1.47D-06 LinEq1: Iter= 18 NonCon= 3 RMS=1.89D-08 Max=3.92D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.18D-09 Max=4.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214880D-02 0.620856D+02 3 -0.818471D-03 -0.379956D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.222235D-02 0.634886D+02 3 -0.720541D-03 -0.344911D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.226922D-02 0.643113D+02 3 -0.656685D-03 -0.324982D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.234480D-02 0.655362D+02 3 -0.550885D-03 -0.296981D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.264023D-02 0.694118D+02 3 -0.831063D-04 -0.241740D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292536D-02 0.722232D+02 3 0.535628D-03 -0.294905D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332577D-02 0.752421D+02 3 0.223884D-02 -0.745175D-03 0.279131D+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 0.671967D+02 0.214880D-02-0.818471D-03 2 0.214880D-02 0.620856D+02-0.379956D-03 3-0.818471D-03-0.379956D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.222235D-02-0.720541D-03 2 0.222235D-02 0.634886D+02-0.344911D-03 3-0.720541D-03-0.344911D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.226922D-02-0.656685D-03 2 0.226922D-02 0.643113D+02-0.324982D-03 3-0.656685D-03-0.324982D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.234480D-02-0.550885D-03 2 0.234480D-02 0.655362D+02-0.296981D-03 3-0.550885D-03-0.296981D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.264023D-02-0.831063D-04 2 0.264023D-02 0.694118D+02-0.241740D-03 3-0.831063D-04-0.241740D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292536D-02 0.535628D-03 2 0.292536D-02 0.722232D+02-0.294905D-03 3 0.535628D-03-0.294905D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332577D-02 0.223884D-02 2 0.332577D-02 0.752421D+02-0.745175D-03 3 0.223884D-02-0.745175D-03 0.279131D+02 Leave Link 1002 at Tue Jul 29 03:36:03 2008, MaxMem= 1009254400 cpu: 226.0 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400413 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400413 -0.040042 5.168216 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301973 3 C -0.302016 4 C -0.180127 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0007 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0023 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= -0.0023 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0019 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0039 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0004 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0087 YYYX= 0.0339 YYYZ= 0.0006 ZZZX= 0.0035 ZZZY= 0.0018 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0065 YYXZ= -0.0025 ZZXY= -0.0006 N-N= 2.038825086635D+02 E-N=-9.836340576775D+02 KE= 2.466911934723D+02 Exact polarizability: 67.197 0.002 62.086 -0.001 0.000 23.025 Approx polarizability: 110.528 0.003 106.600 0.001 0.001 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:36:14 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:36:25 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8866456287 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 Tue Jul 29 03:36:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:36:50 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:37:01 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:37:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420515638 DIIS: error= 2.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420515638 IErMin= 1 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 8.77D-08 BMatP= 8.77D-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= -248.239420610620 Delta-E= -0.000000094983 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420610620 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.77D-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=-9.50D-08 OVMax= 1.53D-04 Cycle 3 Pass 1 IDiag 1: E= -248.239420626043 Delta-E= -0.000000015423 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420626043 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 0.552D+00 Coeff: 0.181D-01 0.430D+00 0.552D+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= -248.239420647875 Delta-E= -0.000000021832 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420647875 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02 0.243D+00 0.338D+00 0.417D+00 Coeff: 0.214D-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= -248.239420648939 Delta-E= -0.000000001064 Rises=F Damp=F DIIS: error= 9.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420648939 IErMin= 5 ErrMin= 9.85D-07 ErrMax= 9.85D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 9.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.496D-01 0.775D-01 0.166D+00 0.708D+00 Coeff: -0.174D-02 0.496D-01 0.775D-01 0.166D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.19D-06 DE=-1.06D-09 OVMax= 3.63D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420648957 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420648957 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 9.88D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.746D-02 0.160D-01 0.595D-01 0.439D+00 0.479D+00 Coeff: -0.134D-02 0.746D-02 0.160D-01 0.595D-01 0.439D+00 0.479D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.01D-06 DE=-1.75D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420648967 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.62D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420648967 IErMin= 7 ErrMin= 9.62D-08 ErrMax= 9.62D-08 EMaxC= 1.00D-01 BMatC= 7.26D-13 BMatP= 9.88D-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=-1.06D-11 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420648969 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420648969 IErMin= 8 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 7.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04-0.406D-03-0.232D-03 0.153D-02 0.271D-01 0.462D-01 Coeff-Com: 0.155D+00 0.770D+00 Coeff: -0.672D-04-0.406D-03-0.232D-03 0.153D-02 0.271D-01 0.462D-01 Coeff: 0.155D+00 0.770D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.52D-08 DE=-1.53D-12 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420649 A.U. after 8 cycles Convg = 0.3378D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466923343480D+02 PE=-9.836432059013D+02 EE= 2.848248052757D+02 Leave Link 502 at Tue Jul 29 03:37:28 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 03:37:39 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.11D-03 Max=2.67D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.19D-03 Max=3.32D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.71D-04 Max=7.08D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.28D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.46D-05 Max=9.91D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.72D-05 Max=9.35D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.70D-06 Max=1.16D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.90D-06 Max=6.53D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.38D-07 Max=1.10D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.01D-08 Max=9.24D-07 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-08 Max=3.21D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.09D-09 Max=6.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671810D+02 2 0.814580D-02 0.620818D+02 3 -0.158440D-04 0.106954D-03 0.230235D+02 Isotropic polarizability for W= 0.000000 50.76 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687492D+02 2 0.838912D-02 0.634847D+02 3 -0.123730D-04 0.122675D-03 0.232769D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696745D+02 2 0.853365D-02 0.643074D+02 3 -0.100199D-04 0.133070D-03 0.234292D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710610D+02 2 0.875195D-02 0.655323D+02 3 -0.597787D-05 0.150535D-03 0.236640D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755381D+02 2 0.947603D-02 0.694078D+02 3 0.135756D-04 0.230509D-03 0.245428D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789075D+02 2 0.100473D-01 0.722192D+02 3 0.418731D-04 0.339022D-03 0.255198D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827020D+02 2 0.107257D-01 0.752382D+02 3 0.123519D-03 0.634858D-03 0.279103D+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 0.671810D+02 0.814580D-02-0.158440D-04 2 0.814580D-02 0.620818D+02 0.106954D-03 3-0.158440D-04 0.106954D-03 0.230235D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687492D+02 0.838912D-02-0.123730D-04 2 0.838912D-02 0.634847D+02 0.122675D-03 3-0.123730D-04 0.122675D-03 0.232769D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696745D+02 0.853365D-02-0.100199D-04 2 0.853365D-02 0.643074D+02 0.133070D-03 3-0.100199D-04 0.133070D-03 0.234292D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710610D+02 0.875195D-02-0.597787D-05 2 0.875195D-02 0.655323D+02 0.150535D-03 3-0.597787D-05 0.150535D-03 0.236640D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755381D+02 0.947603D-02 0.135756D-04 2 0.947603D-02 0.694078D+02 0.230509D-03 3 0.135756D-04 0.230509D-03 0.245428D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789075D+02 0.100473D-01 0.418731D-04 2 0.100473D-01 0.722192D+02 0.339022D-03 3 0.418731D-04 0.339022D-03 0.255198D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827020D+02 0.107257D-01 0.123519D-03 2 0.107257D-01 0.752382D+02 0.634858D-03 3 0.123519D-03 0.634858D-03 0.279103D+02 Leave Link 1002 at Tue Jul 29 03:38:47 2008, MaxMem= 1009254400 cpu: 226.2 (Enter /share/apps//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 -10.23613 -10.22467 -10.21579 Alpha occ. eigenvalues -- -10.21571 -0.95213 -0.81304 -0.77174 -0.63804 Alpha occ. eigenvalues -- -0.63631 -0.53603 -0.48698 -0.48108 -0.44167 Alpha occ. eigenvalues -- -0.41210 -0.40105 -0.37456 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03704 -0.02598 0.11970 0.13661 0.14367 Alpha virt. eigenvalues -- 0.14805 0.17343 0.17603 0.21020 0.23346 Alpha virt. eigenvalues -- 0.26760 0.26805 0.28955 0.31174 0.34554 Alpha virt. eigenvalues -- 0.35213 0.36092 0.37819 0.40549 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43806 0.45225 0.48559 0.50339 Alpha virt. eigenvalues -- 0.56585 0.61629 0.63995 0.66331 0.67001 Alpha virt. eigenvalues -- 0.70500 0.71337 0.90013 1.05022 1.06404 Alpha virt. eigenvalues -- 1.07308 1.09288 1.14300 1.18995 1.20947 Alpha virt. eigenvalues -- 1.36774 1.44144 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164570 0.522500 0.522543 -0.044079 -0.033011 -0.044087 2 C 0.522500 5.408034 -0.228800 0.400403 0.335323 -0.040009 3 C 0.522543 -0.228800 5.407854 -0.040021 0.008788 0.400498 4 C -0.044079 0.400403 -0.040021 5.168190 -0.061160 -0.052748 5 H -0.033011 0.335323 0.008788 -0.061160 0.508026 -0.002107 6 C -0.044087 -0.040009 0.400498 -0.052748 -0.002107 5.168491 7 H -0.033020 0.008791 0.335320 -0.002108 0.000041 -0.061141 8 C -0.036490 -0.097975 -0.098005 0.533302 0.004768 0.533241 9 H 0.003457 -0.011772 0.001722 0.298394 0.003577 0.004896 10 H 0.003461 0.001728 -0.011716 0.004891 0.000006 0.298379 11 H -0.000297 0.003753 0.003751 -0.024941 -0.000082 -0.024974 7 8 9 10 11 1 N -0.033020 -0.036490 0.003457 0.003461 -0.000297 2 C 0.008791 -0.097975 -0.011772 0.001728 0.003753 3 C 0.335320 -0.098005 0.001722 -0.011716 0.003751 4 C -0.002108 0.533302 0.298394 0.004891 -0.024941 5 H 0.000041 0.004768 0.003577 0.000006 -0.000082 6 C -0.061141 0.533241 0.004896 0.298379 -0.024974 7 H 0.507970 0.004767 0.000006 0.003586 -0.000082 8 C 0.004767 5.029512 -0.014363 -0.014352 0.324410 9 H 0.000006 -0.014363 0.489157 -0.000077 -0.001721 10 H 0.003586 -0.014352 -0.000077 0.488699 -0.001714 11 H -0.000082 0.324410 -0.001721 -0.001714 0.488596 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301978 3 C -0.301935 4 C -0.180123 5 H 0.235831 6 C -0.180439 7 H 0.235871 8 C -0.168815 9 H 0.226722 10 H 0.227109 11 H 0.233304 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066147 3 C -0.066064 4 C 0.046600 5 H 0.000000 6 C 0.046669 7 H 0.000000 8 C 0.064488 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 2.6783 Z= 0.0001 Tot= 2.6783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4075 YY= -36.8099 ZZ= -38.1981 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0643 YY= -2.3380 ZZ= -3.7263 XY= 0.0040 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 19.1890 ZZZ= 0.0002 XYY= -0.0176 XXY= -1.9561 XXZ= 0.0008 XZZ= -0.0021 YZZ= -1.3332 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4410 YYYY= -286.1842 ZZZZ= -42.0063 XXXY= -0.0060 XXXZ= -0.0002 YYYX= 0.0227 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6844 XXZZ= -59.4196 YYZZ= -57.7446 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0038 N-N= 2.038866456287D+02 E-N=-9.836432067800D+02 KE= 2.466923343480D+02 Exact polarizability: 67.181 0.008 62.082 0.000 0.000 23.024 Approx polarizability: 110.508 0.009 106.594 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:38:58 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:39:09 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8783788607 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 Tue Jul 29 03:39:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:39:31 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:39:42 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:39:53 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420346406 DIIS: error= 2.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420346406 IErMin= 1 ErrMin= 2.46D-05 ErrMax= 2.46D-05 EMaxC= 1.00D-01 BMatC= 8.75D-08 BMatP= 8.75D-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= -248.239420441239 Delta-E= -0.000000094833 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420441239 IErMin= 2 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.75D-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= -248.239420456638 Delta-E= -0.000000015399 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420456638 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 0.430D+00 0.552D+00 Coeff: 0.180D-01 0.430D+00 0.552D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=5.86D-05 DE=-1.54D-08 OVMax= 7.75D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420478448 Delta-E= -0.000000021810 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420478448 IErMin= 4 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 9.39D-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=8.22D-06 DE=-2.18D-08 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420479513 Delta-E= -0.000000001065 Rises=F Damp=F DIIS: error= 9.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420479513 IErMin= 5 ErrMin= 9.82D-07 ErrMax= 9.82D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 9.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.496D-01 0.776D-01 0.166D+00 0.708D+00 Coeff: -0.175D-02 0.496D-01 0.776D-01 0.166D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.19D-06 DE=-1.07D-09 OVMax= 3.62D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420479530 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420479530 IErMin= 6 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 9.86D-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=6.27D-08 MaxDP=1.01D-06 DE=-1.66D-11 OVMax= 1.50D-06 Cycle 7 Pass 1 IDiag 1: E= -248.239420479540 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420479540 IErMin= 7 ErrMin= 9.60D-08 ErrMax= 9.60D-08 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-03 0.220D-03 0.303D-02 0.209D-01 0.205D+00 0.284D+00 Coeff-Com: 0.488D+00 Coeff: -0.657D-03 0.220D-03 0.303D-02 0.209D-01 0.205D+00 0.284D+00 Coeff: 0.488D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.78D-07 DE=-9.72D-12 OVMax= 4.02D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420479542 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420479542 IErMin= 8 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 7.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04-0.406D-03-0.233D-03 0.152D-02 0.271D-01 0.462D-01 Coeff-Com: 0.156D+00 0.770D+00 Coeff: -0.670D-04-0.406D-03-0.233D-03 0.152D-02 0.271D-01 0.462D-01 Coeff: 0.156D+00 0.770D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=5.52D-08 DE=-2.10D-12 OVMax= 1.07D-07 SCF Done: E(RB+HF-LYP) = -248.239420480 A.U. after 8 cycles Convg = 0.3375D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466900554948D+02 PE=-9.836249225629D+02 EE= 2.848170677278D+02 Leave Link 502 at Tue Jul 29 03:40:09 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 03:40:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.57D-03 Max=3.82D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.98D-03 Max=3.97D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.14D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.48D-05 Max=9.15D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.21D-05 Max=6.04D-04 LinEq1: Iter= 14 NonCon= 20 RMS=8.00D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 14 RMS=1.99D-06 Max=6.42D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.41D-07 Max=1.16D-05 LinEq1: Iter= 17 NonCon= 5 RMS=8.19D-08 Max=1.78D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.12D-08 Max=3.97D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.92D-09 Max=4.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672125D+02 2 -0.386428D-02 0.620895D+02 3 -0.165327D-04 0.107158D-03 0.230258D+02 Isotropic polarizability for W= 0.000000 50.78 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687814D+02 2 -0.396135D-02 0.634924D+02 3 -0.130780D-04 0.122889D-03 0.232792D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.697070D+02 2 -0.401264D-02 0.643152D+02 3 -0.107339D-04 0.133289D-03 0.234315D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710941D+02 2 -0.408052D-02 0.655401D+02 3 -0.670480D-05 0.150762D-03 0.236664D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755729D+02 2 -0.421601D-02 0.694157D+02 3 0.128164D-04 0.230765D-03 0.245455D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789434D+02 2 -0.421846D-02 0.722271D+02 3 0.411072D-04 0.339323D-03 0.255231D+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 -0.409704D-02 0.752461D+02 3 0.122812D-03 0.635382D-03 0.279160D+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 0.672125D+02-0.386428D-02-0.165327D-04 2-0.386428D-02 0.620895D+02 0.107158D-03 3-0.165327D-04 0.107158D-03 0.230258D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687814D+02-0.396135D-02-0.130780D-04 2-0.396135D-02 0.634924D+02 0.122889D-03 3-0.130780D-04 0.122889D-03 0.232792D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.697070D+02-0.401264D-02-0.107339D-04 2-0.401264D-02 0.643152D+02 0.133289D-03 3-0.107339D-04 0.133289D-03 0.234315D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710941D+02-0.408052D-02-0.670480D-05 2-0.408052D-02 0.655401D+02 0.150762D-03 3-0.670480D-05 0.150762D-03 0.236664D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755729D+02-0.421601D-02 0.128164D-04 2-0.421601D-02 0.694157D+02 0.230765D-03 3 0.128164D-04 0.230765D-03 0.245455D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789434D+02-0.421846D-02 0.411072D-04 2-0.421846D-02 0.722271D+02 0.339323D-03 3 0.411072D-04 0.339323D-03 0.255231D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827390D+02-0.409704D-02 0.122812D-03 2-0.409704D-02 0.752461D+02 0.635382D-03 3 0.122812D-03 0.635382D-03 0.279160D+02 Leave Link 1002 at Tue Jul 29 03:41:27 2008, MaxMem= 1009254400 cpu: 224.4 (Enter /share/apps//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 -10.23613 -10.22470 -10.21587 Alpha occ. eigenvalues -- -10.21580 -0.95215 -0.81304 -0.77172 -0.63797 Alpha occ. eigenvalues -- -0.63632 -0.53600 -0.48698 -0.48093 -0.44161 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37454 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13655 0.14347 Alpha virt. eigenvalues -- 0.14803 0.17340 0.17592 0.21017 0.23342 Alpha virt. eigenvalues -- 0.26747 0.26805 0.28954 0.31164 0.34552 Alpha virt. eigenvalues -- 0.35213 0.36105 0.37809 0.40553 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43802 0.45221 0.48563 0.50344 Alpha virt. eigenvalues -- 0.56590 0.61637 0.63989 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90012 1.04997 1.06387 Alpha virt. eigenvalues -- 1.07307 1.09278 1.14253 1.18944 1.20946 Alpha virt. eigenvalues -- 1.36752 1.44145 1.66472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164650 0.522519 0.522469 -0.044074 -0.033014 -0.044096 2 C 0.522519 5.408021 -0.228848 0.400422 0.335344 -0.040013 3 C 0.522469 -0.228848 5.408182 -0.040064 0.008786 0.400485 4 C -0.044074 0.400422 -0.040064 5.168244 -0.061174 -0.052619 5 H -0.033014 0.335344 0.008786 -0.061174 0.508015 -0.002108 6 C -0.044096 -0.040013 0.400485 -0.052619 -0.002108 5.167614 7 H -0.033033 0.008787 0.335347 -0.002107 0.000041 -0.061147 8 C -0.036495 -0.097999 -0.097959 0.533260 0.004767 0.533206 9 H 0.003459 -0.011738 0.001730 0.298339 0.003575 0.004876 10 H 0.003459 0.001721 -0.011782 0.004881 0.000006 0.298340 11 H -0.000297 0.003752 0.003751 -0.024977 -0.000082 -0.024938 7 8 9 10 11 1 N -0.033033 -0.036495 0.003459 0.003459 -0.000297 2 C 0.008787 -0.097999 -0.011738 0.001721 0.003752 3 C 0.335347 -0.097959 0.001730 -0.011782 0.003751 4 C -0.002107 0.533260 0.298339 0.004881 -0.024977 5 H 0.000041 0.004767 0.003575 0.000006 -0.000082 6 C -0.061147 0.533206 0.004876 0.298340 -0.024938 7 H 0.507949 0.004764 0.000006 0.003561 -0.000082 8 C 0.004764 5.029612 -0.014358 -0.014389 0.324413 9 H 0.000006 -0.014358 0.489176 -0.000076 -0.001718 10 H 0.003561 -0.014389 -0.000076 0.489679 -0.001726 11 H -0.000082 0.324413 -0.001718 -0.001726 0.488548 Mulliken atomic charges: 1 1 N -0.025548 2 C -0.301969 3 C -0.302096 4 C -0.180132 5 H 0.235843 6 C -0.179601 7 H 0.235913 8 C -0.168823 9 H 0.226731 10 H 0.226326 11 H 0.233357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025548 2 C -0.066126 3 C -0.066183 4 C 0.046599 5 H 0.000000 6 C 0.046725 7 H 0.000000 8 C 0.064534 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 2.6775 Z= 0.0001 Tot= 2.6775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4072 YY= -36.8125 ZZ= -38.1998 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0659 YY= -2.3393 ZZ= -3.7266 XY= 0.0057 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= 19.1814 ZZZ= 0.0002 XYY= -0.0099 XXY= -1.9569 XXZ= 0.0008 XZZ= 0.0034 YZZ= -1.3352 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4727 YYYY= -286.1977 ZZZZ= -42.0081 XXXY= -0.0009 XXXZ= -0.0002 YYYX= 0.0450 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6989 XXZZ= -59.4348 YYZZ= -57.7476 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0027 N-N= 2.038783788607D+02 E-N=-9.836249216830D+02 KE= 2.466900554948D+02 Exact polarizability: 67.213 -0.004 62.089 0.000 0.000 23.026 Approx polarizability: 110.547 -0.003 106.605 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:41:38 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:41:49 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8802628233 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 Tue Jul 29 03:42:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:42:11 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:42:22 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:42:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420920198 DIIS: error= 1.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420920198 IErMin= 1 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 3.73D-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= 7.49D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420972343 Delta-E= -0.000000052145 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420972343 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 9.22D-09 BMatP= 3.73D-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=3.16D-06 MaxDP=8.70D-05 DE=-5.21D-08 OVMax= 8.86D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420972984 Delta-E= -0.000000000641 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420972984 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 9.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.490D+00 0.511D+00 Coeff: -0.137D-02 0.490D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.98D-05 DE=-6.41D-10 OVMax= 5.13D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420982811 Delta-E= -0.000000009827 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420982811 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.762D-02 0.272D+00 0.310D+00 0.426D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.79D-07 MaxDP=5.39D-06 DE=-9.83D-09 OVMax= 9.63D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420983195 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420983195 IErMin= 5 ErrMin= 6.67D-07 ErrMax= 6.67D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.609D-01 0.789D-01 0.182D+00 0.682D+00 Coeff: -0.372D-02 0.609D-01 0.789D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=1.44D-06 DE=-3.84D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420983204 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420983204 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: -0.153D-02 0.801D-02 0.152D-01 0.613D-01 0.414D+00 0.503D+00 Coeff: -0.153D-02 0.801D-02 0.152D-01 0.613D-01 0.414D+00 0.503D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=5.86D-07 DE=-8.70D-12 OVMax= 9.18D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420983207 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420983207 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: -0.652D-03 0.862D-03 0.395D-02 0.237D-01 0.200D+00 0.301D+00 Coeff-Com: 0.472D+00 Coeff: -0.652D-03 0.862D-03 0.395D-02 0.237D-01 0.200D+00 0.301D+00 Coeff: 0.472D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-3.13D-12 OVMax= 2.81D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420983208 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420983208 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.20D-15 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04-0.631D-03-0.519D-03 0.526D-03 0.172D-01 0.342D-01 Coeff-Com: 0.148D+00 0.801D+00 Coeff: -0.227D-04-0.631D-03-0.519D-03 0.526D-03 0.172D-01 0.342D-01 Coeff: 0.148D+00 0.801D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.31D-08 DE=-1.42D-12 OVMax= 5.28D-08 SCF Done: E(RB+HF-LYP) = -248.239420983 A.U. after 8 cycles Convg = 0.2028D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466905909347D+02 PE=-9.836290915453D+02 EE= 2.848188168041D+02 Leave Link 502 at Tue Jul 29 03:42:49 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//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 Tue Jul 29 03:43:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.59D-03 Max=3.90D-02 LinEq1: Iter= 9 NonCon= 21 RMS=2.00D-03 Max=3.93D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.85D-05 Max=7.33D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.78D-05 Max=6.10D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.92D-06 Max=1.20D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=6.46D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.13D-05 LinEq1: Iter= 17 NonCon= 5 RMS=7.40D-08 Max=1.45D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.06D-08 Max=4.47D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.70D-09 Max=4.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.672026D+02 2 -0.301130D-02 0.620903D+02 3 -0.162189D-04 0.107233D-03 0.230248D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687714D+02 2 -0.302966D-02 0.634933D+02 3 -0.127603D-04 0.122958D-03 0.232782D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696969D+02 2 -0.303445D-02 0.643160D+02 3 -0.104144D-04 0.133355D-03 0.234305D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710838D+02 2 -0.303273D-02 0.655410D+02 3 -0.638342D-05 0.150822D-03 0.236653D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755622D+02 2 -0.294696D-02 0.694166D+02 3 0.131310D-04 0.230786D-03 0.245441D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789325D+02 2 -0.279058D-02 0.722281D+02 3 0.413850D-04 0.339254D-03 0.255210D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827279D+02 2 -0.250464D-02 0.752470D+02 3 0.122888D-03 0.634807D-03 0.279098D+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 0.672026D+02-0.301130D-02-0.162189D-04 2-0.301130D-02 0.620903D+02 0.107233D-03 3-0.162189D-04 0.107233D-03 0.230248D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687714D+02-0.302966D-02-0.127603D-04 2-0.302966D-02 0.634933D+02 0.122958D-03 3-0.127603D-04 0.122958D-03 0.232782D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696969D+02-0.303445D-02-0.104144D-04 2-0.303445D-02 0.643160D+02 0.133355D-03 3-0.104144D-04 0.133355D-03 0.234305D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710838D+02-0.303273D-02-0.638342D-05 2-0.303273D-02 0.655410D+02 0.150822D-03 3-0.638342D-05 0.150822D-03 0.236653D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755622D+02-0.294696D-02 0.131310D-04 2-0.294696D-02 0.694166D+02 0.230786D-03 3 0.131310D-04 0.230786D-03 0.245441D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789325D+02-0.279058D-02 0.413850D-04 2-0.279058D-02 0.722281D+02 0.339254D-03 3 0.413850D-04 0.339254D-03 0.255210D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827279D+02-0.250464D-02 0.122888D-03 2-0.250464D-02 0.752470D+02 0.634807D-03 3 0.122888D-03 0.634807D-03 0.279098D+02 Leave Link 1002 at Tue Jul 29 03:44:08 2008, MaxMem= 1009254400 cpu: 228.2 (Enter /share/apps//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 -10.22468 -10.21583 Alpha occ. eigenvalues -- -10.21579 -0.95215 -0.81304 -0.77172 -0.63800 Alpha occ. eigenvalues -- -0.63630 -0.53601 -0.48699 -0.48097 -0.44163 Alpha occ. eigenvalues -- -0.41211 -0.40106 -0.37452 -0.29401 -0.27351 Alpha occ. eigenvalues -- -0.25062 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13653 0.14356 Alpha virt. eigenvalues -- 0.14802 0.17340 0.17596 0.21017 0.23338 Alpha virt. eigenvalues -- 0.26755 0.26806 0.28954 0.31168 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36099 0.37815 0.40557 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45224 0.48559 0.50337 Alpha virt. eigenvalues -- 0.56579 0.61645 0.63993 0.66331 0.66999 Alpha virt. eigenvalues -- 0.70499 0.71337 0.90013 1.05008 1.06389 Alpha virt. eigenvalues -- 1.07300 1.09289 1.14261 1.18956 1.20945 Alpha virt. eigenvalues -- 1.36766 1.44142 1.66471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164634 0.522522 0.522446 -0.044067 -0.033011 -0.044057 2 C 0.522522 5.407989 -0.228840 0.400459 0.335329 -0.039977 3 C 0.522446 -0.228840 5.408021 -0.040043 0.008789 0.400568 4 C -0.044067 0.400459 -0.040043 5.168253 -0.061164 -0.052733 5 H -0.033011 0.335329 0.008789 -0.061164 0.508020 -0.002108 6 C -0.044057 -0.039977 0.400568 -0.052733 -0.002108 5.167807 7 H -0.033025 0.008790 0.335317 -0.002107 0.000041 -0.061104 8 C -0.036507 -0.098013 -0.097945 0.533255 0.004767 0.533162 9 H 0.003458 -0.011764 0.001725 0.298362 0.003576 0.004891 10 H 0.003456 0.001722 -0.011767 0.004897 0.000006 0.298326 11 H -0.000298 0.003752 0.003752 -0.024967 -0.000082 -0.024955 7 8 9 10 11 1 N -0.033025 -0.036507 0.003458 0.003456 -0.000298 2 C 0.008790 -0.098013 -0.011764 0.001722 0.003752 3 C 0.335317 -0.097945 0.001725 -0.011767 0.003752 4 C -0.002107 0.533255 0.298362 0.004897 -0.024967 5 H 0.000041 0.004767 0.003576 0.000006 -0.000082 6 C -0.061104 0.533162 0.004891 0.298326 -0.024955 7 H 0.507928 0.004763 0.000006 0.003568 -0.000082 8 C 0.004763 5.029654 -0.014350 -0.014380 0.324404 9 H 0.000006 -0.014350 0.489168 -0.000076 -0.001720 10 H 0.003568 -0.014380 -0.000076 0.489467 -0.001729 11 H -0.000082 0.324404 -0.001720 -0.001729 0.488585 Mulliken atomic charges: 1 1 N -0.025550 2 C -0.301969 3 C -0.302023 4 C -0.180143 5 H 0.235837 6 C -0.179821 7 H 0.235905 8 C -0.168810 9 H 0.226723 10 H 0.226511 11 H 0.233340 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025550 2 C -0.066132 3 C -0.066118 4 C 0.046580 5 H 0.000000 6 C 0.046690 7 H 0.000000 8 C 0.064530 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6781 Z= 0.0001 Tot= 2.6781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4095 YY= -36.8096 ZZ= -38.1994 XY= 0.0038 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0633 YY= -2.3368 ZZ= -3.7265 XY= 0.0038 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0108 YYY= 19.1843 ZZZ= 0.0002 XYY= -0.0168 XXY= -1.9557 XXZ= 0.0008 XZZ= 0.0016 YZZ= -1.3356 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4819 YYYY= -286.1959 ZZZZ= -42.0076 XXXY= -0.0011 XXXZ= -0.0002 YYYX= 0.0331 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6864 XXZZ= -59.4296 YYZZ= -57.7484 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0022 N-N= 2.038802628233D+02 E-N=-9.836290909439D+02 KE= 2.466905909347D+02 Exact polarizability: 67.203 -0.003 62.090 0.000 0.000 23.025 Approx polarizability: 110.534 -0.004 106.608 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:44:19 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:44:31 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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 203.8847569219 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 Tue Jul 29 03:44:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:44:53 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:45:04 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:45:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420692831 DIIS: error= 1.37D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420692831 IErMin= 1 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 3.73D-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= -248.239420744998 Delta-E= -0.000000052167 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420744998 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D+00 0.747D+00 Coeff: 0.253D+00 0.747D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=8.69D-05 DE=-5.22D-08 OVMax= 8.86D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239420745612 Delta-E= -0.000000000614 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420745612 IErMin= 2 ErrMin= 1.07D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 9.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.491D+00 0.511D+00 Coeff: -0.138D-02 0.491D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.98D-05 DE=-6.14D-10 OVMax= 5.13D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420755426 Delta-E= -0.000000009814 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420755426 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-02 0.272D+00 0.310D+00 0.426D+00 Coeff: -0.761D-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=-9.81D-09 OVMax= 9.63D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420755808 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420755808 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: -0.372D-02 0.608D-01 0.787D-01 0.182D+00 0.682D+00 Coeff: -0.372D-02 0.608D-01 0.787D-01 0.182D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.92D-08 MaxDP=1.45D-06 DE=-3.82D-10 OVMax= 2.42D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420755817 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420755817 IErMin= 6 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02 0.802D-02 0.152D-01 0.615D-01 0.413D+00 0.503D+00 Coeff: -0.153D-02 0.802D-02 0.152D-01 0.615D-01 0.413D+00 0.503D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=5.85D-07 DE=-8.81D-12 OVMax= 9.17D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420755821 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420755821 IErMin= 7 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 3.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.873D-03 0.397D-02 0.238D-01 0.200D+00 0.301D+00 Coeff-Com: 0.472D+00 Coeff: -0.653D-03 0.873D-03 0.397D-02 0.238D-01 0.200D+00 0.301D+00 Coeff: 0.472D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.93D-07 DE=-3.92D-12 OVMax= 2.81D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420755822 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420755822 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.23D-15 BMatP= 3.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-04-0.631D-03-0.518D-03 0.528D-03 0.171D-01 0.342D-01 Coeff-Com: 0.149D+00 0.801D+00 Coeff: -0.227D-04-0.631D-03-0.518D-03 0.528D-03 0.171D-01 0.342D-01 Coeff: 0.149D+00 0.801D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.03D-09 MaxDP=3.32D-08 DE=-7.39D-13 OVMax= 5.28D-08 SCF Done: E(RB+HF-LYP) = -248.239420756 A.U. after 8 cycles Convg = 0.2031D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466917964582D+02 PE=-9.836390271262D+02 EE= 2.848230529903D+02 Leave Link 502 at Tue Jul 29 03:45:30 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 03:45:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.10D-03 Max=1.90D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.15D-03 Max=3.24D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.71D-04 Max=7.09D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.21D-05 Max=9.67D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.08D-05 Max=6.54D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.87D-06 Max=1.20D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.94D-06 Max=6.52D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.41D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.93D-08 Max=1.35D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.97D-08 Max=3.91D-07 LinEq1: Iter= 19 NonCon= 0 RMS=5.05D-09 Max=6.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671908D+02 2 0.728911D-02 0.620809D+02 3 -0.161579D-04 0.106880D-03 0.230245D+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 0.745381D-02 0.634838D+02 3 -0.126909D-04 0.122606D-03 0.232779D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696846D+02 2 0.755190D-02 0.643065D+02 3 -0.103396D-04 0.133004D-03 0.234302D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710712D+02 2 0.770070D-02 0.655315D+02 3 -0.629938D-05 0.150476D-03 0.236651D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755487D+02 2 0.820389D-02 0.694069D+02 3 0.132610D-04 0.230488D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789184D+02 2 0.861663D-02 0.722183D+02 3 0.415953D-04 0.339092D-03 0.255220D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827132D+02 2 0.913098D-02 0.752372D+02 3 0.123444D-03 0.635436D-03 0.279165D+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 0.671908D+02 0.728911D-02-0.161579D-04 2 0.728911D-02 0.620809D+02 0.106880D-03 3-0.161579D-04 0.106880D-03 0.230245D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687593D+02 0.745381D-02-0.126909D-04 2 0.745381D-02 0.634838D+02 0.122606D-03 3-0.126909D-04 0.122606D-03 0.232779D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696846D+02 0.755190D-02-0.103396D-04 2 0.755190D-02 0.643065D+02 0.133004D-03 3-0.103396D-04 0.133004D-03 0.234302D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710712D+02 0.770070D-02-0.629938D-05 2 0.770070D-02 0.655315D+02 0.150476D-03 3-0.629938D-05 0.150476D-03 0.236651D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755487D+02 0.820389D-02 0.132610D-04 2 0.820389D-02 0.694069D+02 0.230488D-03 3 0.132610D-04 0.230488D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789184D+02 0.861663D-02 0.415953D-04 2 0.861663D-02 0.722183D+02 0.339092D-03 3 0.415953D-04 0.339092D-03 0.255220D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827132D+02 0.913098D-02 0.123444D-03 2 0.913098D-02 0.752372D+02 0.635436D-03 3 0.123444D-03 0.635436D-03 0.279165D+02 Leave Link 1002 at Tue Jul 29 03:46:49 2008, MaxMem= 1009254400 cpu: 226.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33825 -10.23614 -10.23611 -10.22469 -10.21580 Alpha occ. eigenvalues -- -10.21574 -0.95213 -0.81304 -0.77174 -0.63801 Alpha occ. eigenvalues -- -0.63633 -0.53602 -0.48697 -0.48104 -0.44165 Alpha occ. eigenvalues -- -0.41209 -0.40105 -0.37458 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25059 Alpha virt. eigenvalues -- -0.03704 -0.02598 0.11970 0.13662 0.14357 Alpha virt. eigenvalues -- 0.14806 0.17343 0.17598 0.21020 0.23350 Alpha virt. eigenvalues -- 0.26753 0.26805 0.28954 0.31170 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37813 0.40545 0.41504 Alpha virt. eigenvalues -- 0.43795 0.43804 0.45222 0.48563 0.50346 Alpha virt. eigenvalues -- 0.56595 0.61621 0.63991 0.66331 0.67002 Alpha virt. eigenvalues -- 0.70502 0.71335 0.90013 1.05011 1.06402 Alpha virt. eigenvalues -- 1.07314 1.09277 1.14293 1.18982 1.20947 Alpha virt. eigenvalues -- 1.36760 1.44147 1.66466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164586 0.522498 0.522566 -0.044086 -0.033013 -0.044126 2 C 0.522498 5.408066 -0.228808 0.400366 0.335339 -0.040045 3 C 0.522566 -0.228808 5.408016 -0.040042 0.008786 0.400415 4 C -0.044086 0.400366 -0.040042 5.168182 -0.061170 -0.052635 5 H -0.033013 0.335339 0.008786 -0.061170 0.508021 -0.002108 6 C -0.044126 -0.040045 0.400415 -0.052635 -0.002108 5.168295 7 H -0.033028 0.008788 0.335350 -0.002108 0.000041 -0.061184 8 C -0.036477 -0.097960 -0.098019 0.533307 0.004768 0.533286 9 H 0.003458 -0.011746 0.001726 0.298371 0.003575 0.004881 10 H 0.003464 0.001728 -0.011731 0.004875 0.000006 0.298393 11 H -0.000297 0.003753 0.003749 -0.024951 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033028 -0.036477 0.003458 0.003464 -0.000297 2 C 0.008788 -0.097960 -0.011746 0.001728 0.003753 3 C 0.335350 -0.098019 0.001726 -0.011731 0.003749 4 C -0.002108 0.533307 0.298371 0.004875 -0.024951 5 H 0.000041 0.004768 0.003575 0.000006 -0.000082 6 C -0.061184 0.533286 0.004881 0.298393 -0.024956 7 H 0.507991 0.004768 0.000006 0.003579 -0.000082 8 C 0.004768 5.029470 -0.014371 -0.014361 0.324419 9 H 0.000006 -0.014371 0.489165 -0.000076 -0.001719 10 H 0.003579 -0.014361 -0.000076 0.488914 -0.001712 11 H -0.000082 0.324419 -0.001719 -0.001712 0.488558 Mulliken atomic charges: 1 1 N -0.025545 2 C -0.301977 3 C -0.302009 4 C -0.180111 5 H 0.235837 6 C -0.180217 7 H 0.235879 8 C -0.168828 9 H 0.226730 10 H 0.226922 11 H 0.233321 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025545 2 C -0.066141 3 C -0.066130 4 C 0.046618 5 H 0.000000 6 C 0.046705 7 H 0.000000 8 C 0.064492 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 2.6776 Z= 0.0001 Tot= 2.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4052 YY= -36.8127 ZZ= -38.1985 XY= 0.0059 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0669 YY= -2.3406 ZZ= -3.7264 XY= 0.0059 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= 19.1860 ZZZ= 0.0002 XYY= -0.0107 XXY= -1.9573 XXZ= 0.0008 XZZ= -0.0004 YZZ= -1.3328 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4319 YYYY= -286.1860 ZZZZ= -42.0068 XXXY= -0.0059 XXXZ= -0.0002 YYYX= 0.0347 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6969 XXZZ= -59.4248 YYZZ= -57.7438 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0033 N-N= 2.038847569219D+02 E-N=-9.836390277292D+02 KE= 2.466917964582D+02 Exact polarizability: 67.191 0.007 62.081 0.000 0.000 23.025 Approx polarizability: 110.522 0.009 106.592 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:47:03 2008, MaxMem= 1009254400 cpu: 6.7 (Enter /share/apps//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 Tue Jul 29 03:47:14 2008, MaxMem= 1009254400 cpu: 1.5 (Enter /share/apps//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 203.8825084088 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 Tue Jul 29 03:47:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:47:36 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:47:47 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:47:58 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420985862 DIIS: error= 1.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420985862 IErMin= 1 ErrMin= 1.84D-05 ErrMax= 1.84D-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= -248.239421043615 Delta-E= -0.000000057753 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421043615 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=-5.78D-08 OVMax= 1.41D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421044421 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421044421 IErMin= 3 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 8.11D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.150D+00 0.865D+00 Coeff: -0.151D-01 0.150D+00 0.865D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.21D-06 DE=-8.06D-10 OVMax= 1.69D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421044439 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421044439 IErMin= 4 ErrMin= 6.97D-08 ErrMax= 6.97D-08 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 8.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-03-0.202D-01 0.869D-01 0.933D+00 Coeff: 0.791D-03-0.202D-01 0.869D-01 0.933D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=3.45D-07 DE=-1.84D-11 OVMax= 5.36D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421044440 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421044440 IErMin= 4 ErrMin= 6.97D-08 ErrMax= 8.42D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.177D-01 0.219D-01 0.570D+00 0.425D+00 Coeff: 0.101D-02-0.177D-01 0.219D-01 0.570D+00 0.425D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.26D-07 DE=-1.19D-12 OVMax= 3.22D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421044441 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421044441 IErMin= 6 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 3.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-03-0.467D-02-0.314D-02 0.112D+00 0.187D+00 0.708D+00 Coeff: 0.314D-03-0.467D-02-0.314D-02 0.112D+00 0.187D+00 0.708D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=3.39D-08 DE=-9.09D-13 OVMax= 6.22D-08 SCF Done: E(RB+HF-LYP) = -248.239421044 A.U. after 6 cycles Convg = 0.3160D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911930227D+02 PE=-9.836340566219D+02 EE= 2.848209341460D+02 Leave Link 502 at Tue Jul 29 03:48:14 2008, MaxMem= 1009254400 cpu: 18.4 (Enter /share/apps//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 Tue Jul 29 03:48:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.63D-03 Max=6.36D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.37D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.80D-03 Max=4.36D-02 LinEq1: Iter= 10 NonCon= 21 RMS=7.59D-04 Max=2.50D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.39D-04 Max=3.90D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.36D-05 Max=8.57D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.78D-05 Max=6.56D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.83D-05 Max=6.14D-04 LinEq1: Iter= 15 NonCon= 16 RMS=5.08D-06 Max=7.58D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.22D-07 Max=9.58D-06 LinEq1: Iter= 17 NonCon= 7 RMS=7.07D-08 Max=1.47D-06 LinEq1: Iter= 18 NonCon= 3 RMS=1.84D-08 Max=3.83D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.73D-09 Max=3.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213965D-02 0.620856D+02 3 -0.820364D-03 0.592990D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221284D-02 0.634886D+02 3 -0.722553D-03 0.589482D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225950D-02 0.643113D+02 3 -0.658774D-03 0.590404D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233477D-02 0.655362D+02 3 -0.553103D-03 0.597436D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262933D-02 0.694118D+02 3 -0.858858D-04 0.702620D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.291409D-02 0.722232D+02 3 0.532168D-03 0.973528D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.331501D-02 0.752421D+02 3 0.223381D-02 0.201794D-02 0.279132D+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 0.671968D+02 0.213965D-02-0.820364D-03 2 0.213965D-02 0.620856D+02 0.592990D-03 3-0.820364D-03 0.592990D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221284D-02-0.722553D-03 2 0.221284D-02 0.634886D+02 0.589482D-03 3-0.722553D-03 0.589482D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225950D-02-0.658774D-03 2 0.225950D-02 0.643113D+02 0.590404D-03 3-0.658774D-03 0.590404D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233477D-02-0.553103D-03 2 0.233477D-02 0.655362D+02 0.597436D-03 3-0.553103D-03 0.597436D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262933D-02-0.858858D-04 2 0.262933D-02 0.694118D+02 0.702620D-03 3-0.858858D-04 0.702620D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.291409D-02 0.532168D-03 2 0.291409D-02 0.722232D+02 0.973528D-03 3 0.532168D-03 0.973528D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331501D-02 0.223381D-02 2 0.331501D-02 0.752421D+02 0.201794D-02 3 0.223381D-02 0.201794D-02 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:49:53 2008, MaxMem= 1009254400 cpu: 281.2 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168050 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489191 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180127 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226716 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0009 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= -0.0023 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= -0.0023 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= -0.0015 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0055 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0010 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0087 YYYX= 0.0339 YYYZ= 0.0001 ZZZX= 0.0035 ZZZY= -0.0018 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0065 YYXZ= -0.0025 ZZXY= -0.0006 N-N= 2.038825084088D+02 E-N=-9.836340562129D+02 KE= 2.466911930227D+02 Exact polarizability: 67.197 0.002 62.086 -0.001 0.001 23.025 Approx polarizability: 110.528 0.003 106.600 0.001 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:50:05 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:50:19 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//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 203.8825086066 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 Tue Jul 29 03:50:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:50:41 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:50:52 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:51:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420988961 DIIS: error= 1.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420988961 IErMin= 1 ErrMin= 1.84D-05 ErrMax= 1.84D-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= -248.239421046714 Delta-E= -0.000000057753 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421046714 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=-5.78D-08 OVMax= 1.41D-05 Cycle 3 Pass 1 IDiag 1: E= -248.239421047520 Delta-E= -0.000000000806 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421047520 IErMin= 3 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 8.11D-12 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.150D+00 0.865D+00 Coeff: -0.151D-01 0.150D+00 0.865D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.21D-06 DE=-8.06D-10 OVMax= 1.69D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421047539 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421047539 IErMin= 4 ErrMin= 6.98D-08 ErrMax= 6.98D-08 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 8.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-03-0.208D-01 0.839D-01 0.936D+00 Coeff: 0.846D-03-0.208D-01 0.839D-01 0.936D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=3.25D-07 DE=-1.88D-11 OVMax= 5.37D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421047539 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421047539 IErMin= 4 ErrMin= 6.98D-08 ErrMax= 8.20D-08 EMaxC= 1.00D-01 BMatC= 3.10D-13 BMatP= 3.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.176D-01 0.216D-01 0.568D+00 0.427D+00 Coeff: 0.101D-02-0.176D-01 0.216D-01 0.568D+00 0.427D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.17D-07 DE=-8.53D-13 OVMax= 3.13D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421047539 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -248.239421047539 IErMin= 6 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.450D-02-0.339D-02 0.107D+00 0.192D+00 0.709D+00 Coeff: 0.304D-03-0.450D-02-0.339D-02 0.107D+00 0.192D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=3.29D-08 DE= 3.41D-13 OVMax= 6.06D-08 SCF Done: E(RB+HF-LYP) = -248.239421048 A.U. after 6 cycles Convg = 0.3130D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911930961D+02 PE=-9.836340570719D+02 EE= 2.848209343217D+02 Leave Link 502 at Tue Jul 29 03:51:18 2008, MaxMem= 1009254400 cpu: 14.7 (Enter /share/apps//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 Tue Jul 29 03:51:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.33D-03 Max=2.73D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.72D-03 Max=4.12D-02 LinEq1: Iter= 10 NonCon= 21 RMS=5.26D-04 Max=1.57D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.07D-04 Max=5.02D-03 LinEq1: Iter= 12 NonCon= 21 RMS=6.36D-05 Max=8.55D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.63D-05 Max=6.31D-04 LinEq1: Iter= 14 NonCon= 20 RMS=1.51D-05 Max=4.99D-04 LinEq1: Iter= 15 NonCon= 16 RMS=4.84D-06 Max=9.04D-05 LinEq1: Iter= 16 NonCon= 9 RMS=6.21D-07 Max=9.55D-06 LinEq1: Iter= 17 NonCon= 8 RMS=7.10D-08 Max=1.47D-06 LinEq1: Iter= 18 NonCon= 2 RMS=1.89D-08 Max=3.92D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.17D-09 Max=4.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671968D+02 2 0.213982D-02 0.620856D+02 3 0.787986D-03 -0.378879D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221301D-02 0.634886D+02 3 0.697100D-03 -0.343919D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696908D+02 2 0.225967D-02 0.643113D+02 3 0.638019D-03 -0.324047D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.233494D-02 0.655362D+02 3 0.540419D-03 -0.296141D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.262947D-02 0.694118D+02 3 0.112276D-03 -0.241350D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.291411D-02 0.722232D+02 3 -0.449189D-03 -0.295187D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.331464D-02 0.752421D+02 3 -0.198753D-02 -0.747695D-03 0.279132D+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 0.671968D+02 0.213982D-02 0.787986D-03 2 0.213982D-02 0.620856D+02-0.378879D-03 3 0.787986D-03-0.378879D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221301D-02 0.697100D-03 2 0.221301D-02 0.634886D+02-0.343919D-03 3 0.697100D-03-0.343919D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696908D+02 0.225967D-02 0.638019D-03 2 0.225967D-02 0.643113D+02-0.324047D-03 3 0.638019D-03-0.324047D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.233494D-02 0.540419D-03 2 0.233494D-02 0.655362D+02-0.296141D-03 3 0.540419D-03-0.296141D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.262947D-02 0.112276D-03 2 0.262947D-02 0.694118D+02-0.241350D-03 3 0.112276D-03-0.241350D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.291411D-02-0.449189D-03 2 0.291411D-02 0.722232D+02-0.295187D-03 3-0.449189D-03-0.295187D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.331464D-02-0.198753D-02 2 0.331464D-02 0.752421D+02-0.747695D-03 3-0.198753D-02-0.747695D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:52:37 2008, MaxMem= 1009254400 cpu: 228.3 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408027 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168050 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097986 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097986 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029562 -0.014361 -0.014371 0.324411 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489191 -0.001720 11 H -0.000082 0.324411 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180127 5 H 0.235837 6 C -0.180019 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226716 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0007 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0022 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0022 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1852 ZZZ= 0.0019 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0039 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0004 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= 0.0083 YYYX= 0.0339 YYYZ= 0.0006 ZZZX= -0.0036 ZZZY= 0.0018 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0065 YYXZ= 0.0022 ZZXY= -0.0006 N-N= 2.038825086066D+02 E-N=-9.836340566867D+02 KE= 2.466911930961D+02 Exact polarizability: 67.197 0.002 62.086 0.001 0.000 23.025 Approx polarizability: 110.528 0.003 106.600 -0.001 0.001 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:52:48 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:53:00 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8825116576 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 Tue Jul 29 03:53:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:53:22 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:53:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:53:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420961773 DIIS: error= 1.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420961773 IErMin= 1 ErrMin= 1.81D-05 ErrMax= 1.81D-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= -248.239420994645 Delta-E= -0.000000032873 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420994645 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.84D-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= 8.25D-06 Cycle 3 Pass 1 IDiag 1: E= -248.239420994686 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420994686 IErMin= 2 ErrMin= 2.05D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-01 0.583D+00 0.450D+00 Coeff: -0.323D-01 0.583D+00 0.450D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=5.44D-06 DE=-4.02D-11 OVMax= 9.69D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420994937 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420994937 IErMin= 4 ErrMin= 7.51D-07 ErrMax= 7.51D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.890D-01 0.232D+00 0.686D+00 Coeff: -0.709D-02 0.890D-01 0.232D+00 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.09D-06 DE=-2.51D-10 OVMax= 2.37D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420994959 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420994959 IErMin= 5 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 8.40D-13 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.305D-01 0.105D+00 0.347D+00 0.521D+00 Coeff: -0.278D-02 0.305D-01 0.105D+00 0.347D+00 0.521D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=3.64D-07 DE=-2.18D-11 OVMax= 4.56D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420994960 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420994960 IErMin= 6 ErrMin= 3.45D-08 ErrMax= 3.45D-08 EMaxC= 1.00D-01 BMatC= 5.83D-14 BMatP= 8.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.385D-02 0.590D-02 0.342D-01 0.220D+00 0.744D+00 Coeff: 0.103D-03-0.385D-02 0.590D-02 0.342D-01 0.220D+00 0.744D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.46D-09 MaxDP=5.93D-08 DE=-7.39D-13 OVMax= 7.95D-08 SCF Done: E(RB+HF-LYP) = -248.239420995 A.U. after 6 cycles Convg = 0.4457D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911939809D+02 PE=-9.836340634643D+02 EE= 2.848209368308D+02 Leave Link 502 at Tue Jul 29 03:53:58 2008, MaxMem= 1009254400 cpu: 14.5 (Enter /share/apps//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 Tue Jul 29 03:54:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.34D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.49D-03 Max=3.51D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.91D-03 Max=4.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.73D-04 Max=7.14D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.44D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.52D-05 Max=9.30D-04 LinEq1: Iter= 13 NonCon= 21 RMS=4.24D-05 Max=6.00D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.90D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.93D-06 Max=6.51D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.39D-07 Max=1.11D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.64D-08 Max=1.26D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.79D-08 Max=3.67D-07 LinEq1: Iter= 19 NonCon= 0 RMS=4.33D-09 Max=5.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.463146D-02 0.620856D+02 3 -0.162067D-04 0.107066D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.469684D-02 0.634886D+02 3 -0.127437D-04 0.122793D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 0.473732D-02 0.643113D+02 3 -0.103949D-04 0.133190D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.480119D-02 0.655362D+02 3 -0.635869D-05 0.150660D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.504148D-02 0.694117D+02 3 0.131847D-04 0.230648D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789254D+02 2 0.526754D-02 0.722232D+02 3 0.414927D-04 0.339183D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.558258D-02 0.752421D+02 3 0.123224D-03 0.635120D-03 0.279131D+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 0.671967D+02 0.463146D-02-0.162067D-04 2 0.463146D-02 0.620856D+02 0.107066D-03 3-0.162067D-04 0.107066D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.469684D-02-0.127437D-04 2 0.469684D-02 0.634886D+02 0.122793D-03 3-0.127437D-04 0.122793D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.473732D-02-0.103949D-04 2 0.473732D-02 0.643113D+02 0.133190D-03 3-0.103949D-04 0.133190D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.480119D-02-0.635869D-05 2 0.480119D-02 0.655362D+02 0.150660D-03 3-0.635869D-05 0.150660D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.504148D-02 0.131847D-04 2 0.504148D-02 0.694117D+02 0.230648D-03 3 0.131847D-04 0.230648D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789254D+02 0.526754D-02 0.414927D-04 2 0.526754D-02 0.722232D+02 0.339183D-03 3 0.414927D-04 0.339183D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.558258D-02 0.123224D-03 2 0.558258D-02 0.752421D+02 0.635120D-03 3 0.123224D-03 0.635120D-03 0.279131D+02 Leave Link 1002 at Tue Jul 29 03:55:19 2008, MaxMem= 1009254400 cpu: 228.3 (Enter /share/apps//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 -10.23613 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26753 0.26806 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522515 0.522500 -0.044070 -0.033013 -0.044098 2 C 0.522515 5.408063 -0.228824 0.400418 0.335327 -0.040018 3 C 0.522500 -0.228824 5.407982 -0.040035 0.008788 0.400486 4 C -0.044070 0.400418 -0.040035 5.168255 -0.061167 -0.052684 5 H -0.033013 0.335327 0.008788 -0.061167 0.508029 -0.002109 6 C -0.044098 -0.040018 0.400486 -0.052684 -0.002109 5.168014 7 H -0.033026 0.008788 0.335341 -0.002106 0.000041 -0.061144 8 C -0.036492 -0.098015 -0.097954 0.533256 0.004773 0.533249 9 H 0.003459 -0.011754 0.001726 0.298353 0.003576 0.004887 10 H 0.003459 0.001724 -0.011750 0.004885 0.000006 0.298373 11 H -0.000297 0.003757 0.003746 -0.024977 -0.000083 -0.024937 7 8 9 10 11 1 N -0.033026 -0.036492 0.003459 0.003459 -0.000297 2 C 0.008788 -0.098015 -0.011754 0.001724 0.003757 3 C 0.335341 -0.097954 0.001726 -0.011750 0.003746 4 C -0.002106 0.533256 0.298353 0.004885 -0.024977 5 H 0.000041 0.004773 0.003576 0.000006 -0.000083 6 C -0.061144 0.533249 0.004887 0.298373 -0.024937 7 H 0.507951 0.004760 0.000006 0.003574 -0.000082 8 C 0.004760 5.029561 -0.014370 -0.014361 0.324411 9 H 0.000006 -0.014370 0.489199 -0.000076 -0.001726 10 H 0.003574 -0.014361 -0.000076 0.489158 -0.001713 11 H -0.000082 0.324411 -0.001726 -0.001713 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301982 3 C -0.302007 4 C -0.180128 5 H 0.235832 6 C -0.180019 7 H 0.235897 8 C -0.168819 9 H 0.226721 10 H 0.226722 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066150 3 C -0.066109 4 C 0.046593 5 H 0.000000 6 C 0.046703 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0073 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0073 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 19.1852 ZZZ= 0.0002 XYY= -0.0084 XXY= -1.9565 XXZ= 0.0008 XZZ= -0.0002 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0080 XXXZ= -0.0002 YYYX= 0.0475 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0023 N-N= 2.038825116576D+02 E-N=-9.836340634773D+02 KE= 2.466911939809D+02 Exact polarizability: 67.197 0.005 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 0.007 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:55:30 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:55:41 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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 203.8825061563 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 Tue Jul 29 03:55:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:56:03 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:56:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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 Tue Jul 29 03:56:25 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420950649 DIIS: error= 1.81D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420950649 IErMin= 1 ErrMin= 1.81D-05 ErrMax= 1.81D-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=9.16D-05 OVMax= 4.82D-05 Cycle 2 Pass 1 IDiag 1: E= -248.239420983521 Delta-E= -0.000000032872 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420983521 IErMin= 2 ErrMin= 2.06D-06 ErrMax= 2.06D-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= 8.31D-06 Cycle 3 Pass 1 IDiag 1: E= -248.239420983558 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420983558 IErMin= 2 ErrMin= 2.06D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.584D+00 0.449D+00 Coeff: -0.324D-01 0.584D+00 0.449D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=5.43D-06 DE=-3.78D-11 OVMax= 9.75D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239420983814 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420983814 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: -0.707D-02 0.886D-01 0.231D+00 0.687D+00 Coeff: -0.707D-02 0.886D-01 0.231D+00 0.687D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.10D-06 DE=-2.55D-10 OVMax= 2.36D-06 Cycle 5 Pass 1 IDiag 1: E= -248.239420983834 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420983834 IErMin= 5 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-02 0.301D-01 0.104D+00 0.344D+00 0.525D+00 Coeff: -0.275D-02 0.301D-01 0.104D+00 0.344D+00 0.525D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=3.73D-07 DE=-2.03D-11 OVMax= 4.47D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239420983837 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420983837 IErMin= 6 ErrMin= 3.48D-08 ErrMax= 3.48D-08 EMaxC= 1.00D-01 BMatC= 6.02D-14 BMatP= 8.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-04-0.379D-02 0.605D-02 0.347D-01 0.226D+00 0.737D+00 Coeff: 0.983D-04-0.379D-02 0.605D-02 0.347D-01 0.226D+00 0.737D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=6.21D-08 DE=-2.84D-12 OVMax= 8.19D-08 SCF Done: E(RB+HF-LYP) = -248.239420984 A.U. after 6 cycles Convg = 0.4557D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911924284D+02 PE=-9.836340513128D+02 EE= 2.848209317443D+02 Leave Link 502 at Tue Jul 29 03:56:40 2008, MaxMem= 1009254400 cpu: 14.6 (Enter /share/apps//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 Tue Jul 29 03:56:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.16D-03 Max=1.93D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.36D-03 Max=3.65D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.72D-04 Max=7.10D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.43D-03 LinEq1: Iter= 12 NonCon= 21 RMS=3.78D-05 Max=9.16D-04 LinEq1: Iter= 13 NonCon= 21 RMS=2.04D-05 Max=4.08D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.76D-06 Max=1.15D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.95D-06 Max=6.45D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.13D-05 LinEq1: Iter= 17 NonCon= 5 RMS=7.43D-08 Max=1.52D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.97D-08 Max=4.11D-07 LinEq1: Iter= 19 NonCon= 0 RMS=3.90D-09 Max=4.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 -0.342493D-03 0.620856D+02 3 -0.161699D-04 0.107046D-03 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 -0.261135D-03 0.634886D+02 3 -0.127072D-04 0.122771D-03 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 -0.208089D-03 0.643113D+02 3 -0.103589D-04 0.133168D-03 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 -0.121111D-03 0.655362D+02 3 -0.632387D-05 0.150637D-03 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.228501D-03 0.694118D+02 3 0.132075D-04 0.230625D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.572166D-03 0.722232D+02 3 0.414877D-04 0.339163D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.105799D-02 0.752421D+02 3 0.123107D-03 0.635120D-03 0.279132D+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 0.671967D+02-0.342493D-03-0.161699D-04 2-0.342493D-03 0.620856D+02 0.107046D-03 3-0.161699D-04 0.107046D-03 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02-0.261135D-03-0.127072D-04 2-0.261135D-03 0.634886D+02 0.122771D-03 3-0.127072D-04 0.122771D-03 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02-0.208089D-03-0.103589D-04 2-0.208089D-03 0.643113D+02 0.133168D-03 3-0.103589D-04 0.133168D-03 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02-0.121111D-03-0.632387D-05 2-0.121111D-03 0.655362D+02 0.150637D-03 3-0.632387D-05 0.150637D-03 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.228501D-03 0.132075D-04 2 0.228501D-03 0.694118D+02 0.230625D-03 3 0.132075D-04 0.230625D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.572166D-03 0.414877D-04 2 0.572166D-03 0.722232D+02 0.339163D-03 3 0.414877D-04 0.339163D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.105799D-02 0.123107D-03 2 0.105799D-02 0.752421D+02 0.635120D-03 3 0.123107D-03 0.635120D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 03:57:59 2008, MaxMem= 1009254400 cpu: 226.2 (Enter /share/apps//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 -10.23612 -10.22468 -10.21581 Alpha occ. eigenvalues -- -10.21577 -0.95214 -0.81304 -0.77173 -0.63801 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26753 0.26806 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522504 0.522511 -0.044083 -0.033011 -0.044085 2 C 0.522504 5.407992 -0.228824 0.400407 0.335341 -0.040003 3 C 0.522511 -0.228824 5.408054 -0.040050 0.008787 0.400498 4 C -0.044083 0.400407 -0.040050 5.168181 -0.061167 -0.052684 5 H -0.033011 0.335341 0.008787 -0.061167 0.508012 -0.002106 6 C -0.044085 -0.040003 0.400498 -0.052684 -0.002106 5.168089 7 H -0.033028 0.008790 0.335327 -0.002109 0.000041 -0.061144 8 C -0.036492 -0.097958 -0.098010 0.533306 0.004762 0.533199 9 H 0.003458 -0.011756 0.001725 0.298380 0.003576 0.004885 10 H 0.003460 0.001725 -0.011748 0.004887 0.000006 0.298346 11 H -0.000297 0.003748 0.003755 -0.024941 -0.000082 -0.024974 7 8 9 10 11 1 N -0.033028 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008790 -0.097958 -0.011756 0.001725 0.003748 3 C 0.335327 -0.098010 0.001725 -0.011748 0.003755 4 C -0.002109 0.533306 0.298380 0.004887 -0.024941 5 H 0.000041 0.004762 0.003576 0.000006 -0.000082 6 C -0.061144 0.533199 0.004885 0.298346 -0.024974 7 H 0.507968 0.004771 0.000006 0.003574 -0.000083 8 C 0.004771 5.029561 -0.014351 -0.014380 0.324411 9 H 0.000006 -0.014351 0.489135 -0.000076 -0.001713 10 H 0.003574 -0.014380 -0.000076 0.489222 -0.001727 11 H -0.000083 0.324411 -0.001713 -0.001727 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301964 3 C -0.302024 4 C -0.180127 5 H 0.235842 6 C -0.180020 7 H 0.235887 8 C -0.168818 9 H 0.226732 10 H 0.226711 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066122 3 C -0.066138 4 C 0.046604 5 H 0.000000 6 C 0.046691 7 H 0.000000 8 C 0.064512 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 2.6779 Z= 0.0001 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0024 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0024 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0068 YYY= 19.1851 ZZZ= 0.0002 XYY= -0.0191 XXY= -1.9565 XXZ= 0.0008 XZZ= 0.0014 YZZ= -1.3342 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4569 YYYY= -286.1911 ZZZZ= -42.0072 XXXY= 0.0010 XXXZ= -0.0002 YYYX= 0.0203 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0012 N-N= 2.038825061563D+02 E-N=-9.836340512246D+02 KE= 2.466911924284D+02 Exact polarizability: 67.197 0.000 62.086 0.000 0.000 23.025 Approx polarizability: 110.528 -0.002 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 03:58:10 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 03:58:21 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8778229275 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 Tue Jul 29 03:58:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 03:58:43 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 03:58:54 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 03:59:05 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420229817 DIIS: error= 3.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420229817 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= -248.239420342519 Delta-E= -0.000000112702 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420342519 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= -248.239420362921 Delta-E= -0.000000020403 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420362921 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 0.426D+00 0.549D+00 Coeff: 0.241D-01 0.426D+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= -248.239420388887 Delta-E= -0.000000025966 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420388887 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 0.359D+00 0.385D+00 Coeff: 0.357D-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= -248.239420390922 Delta-E= -0.000000002035 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420390922 IErMin= 5 ErrMin= 6.69D-07 ErrMax= 6.69D-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: -0.149D-02 0.488D-01 0.789D-01 0.133D+00 0.740D+00 Coeff: -0.149D-02 0.488D-01 0.789D-01 0.133D+00 0.740D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=1.40D-06 DE=-2.03D-09 OVMax= 1.97D-06 Cycle 6 Pass 1 IDiag 1: E= -248.239420390944 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420390944 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 5.41D-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 0.368D+00 0.587D+00 Coeff: -0.116D-02 0.350D-02 0.103D-01 0.330D-01 0.368D+00 0.587D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=7.95D-07 DE=-2.19D-11 OVMax= 9.85D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420390951 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420390951 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 5.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-03-0.153D-03 0.236D-02 0.123D-01 0.170D+00 0.321D+00 Coeff-Com: 0.495D+00 Coeff: -0.556D-03-0.153D-03 0.236D-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=1.72D-07 DE=-6.82D-12 OVMax= 3.47D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420390951 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420390951 IErMin= 8 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04-0.455D-03-0.540D-03-0.109D-03 0.740D-02 0.357D-01 Coeff-Com: 0.173D+00 0.785D+00 Coeff: -0.130D-04-0.455D-03-0.540D-03-0.109D-03 0.740D-02 0.357D-01 Coeff: 0.173D+00 0.785D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=3.47D-08 DE=-1.71D-13 OVMax= 5.38D-08 SCF Done: E(RB+HF-LYP) = -248.239420391 A.U. after 8 cycles Convg = 0.2240D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466899054454D+02 PE=-9.836236992524D+02 EE= 2.848165504885D+02 Leave Link 502 at Tue Jul 29 03:59:20 2008, MaxMem= 1009254400 cpu: 18.8 (Enter /share/apps//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 Tue Jul 29 03:59:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=2.54D-02 Max=3.91D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.05D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.62D-03 Max=6.37D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.32D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.69D-03 Max=4.02D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.74D-04 Max=7.13D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.30D-04 Max=4.45D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.52D-05 Max=9.13D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.44D-05 Max=5.99D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.94D-06 Max=1.20D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.94D-06 Max=6.50D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.40D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.91D-08 Max=1.40D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.76D-08 Max=3.68D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.86D-09 Max=3.25D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671980D+02 2 0.213486D-02 0.621052D+02 3 -0.161886D-04 0.107200D-03 0.230258D+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 0.220791D-02 0.635085D+02 3 -0.127260D-04 0.122931D-03 0.232792D+02 Isotropic polarizability for W= 0.058042 51.85 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696918D+02 2 0.225448D-02 0.643315D+02 3 -0.103777D-04 0.133332D-03 0.234315D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710785D+02 2 0.232962D-02 0.655568D+02 3 -0.634251D-05 0.150806D-03 0.236664D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755561D+02 2 0.262366D-02 0.694333D+02 3 0.131924D-04 0.230817D-03 0.245455D+02 Isotropic polarizability for W= 0.123144 56.51 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789257D+02 2 0.290781D-02 0.722454D+02 3 0.414814D-04 0.339379D-03 0.255229D+02 Isotropic polarizability for W= 0.140195 58.90 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827202D+02 2 0.330740D-02 0.752650D+02 3 0.123130D-03 0.635355D-03 0.279146D+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 0.671980D+02 0.213486D-02-0.161886D-04 2 0.213486D-02 0.621052D+02 0.107200D-03 3-0.161886D-04 0.107200D-03 0.230258D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687665D+02 0.220791D-02-0.127260D-04 2 0.220791D-02 0.635085D+02 0.122931D-03 3-0.127260D-04 0.122931D-03 0.232792D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696918D+02 0.225448D-02-0.103777D-04 2 0.225448D-02 0.643315D+02 0.133332D-03 3-0.103777D-04 0.133332D-03 0.234315D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710785D+02 0.232962D-02-0.634251D-05 2 0.232962D-02 0.655568D+02 0.150806D-03 3-0.634251D-05 0.150806D-03 0.236664D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755561D+02 0.262366D-02 0.131924D-04 2 0.262366D-02 0.694333D+02 0.230817D-03 3 0.131924D-04 0.230817D-03 0.245455D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789257D+02 0.290781D-02 0.414814D-04 2 0.290781D-02 0.722454D+02 0.339379D-03 3 0.414814D-04 0.339379D-03 0.255229D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827202D+02 0.330740D-02 0.123130D-03 2 0.330740D-02 0.752650D+02 0.635355D-03 3 0.123130D-03 0.635355D-03 0.279146D+02 Leave Link 1002 at Tue Jul 29 04:00:40 2008, MaxMem= 1009254400 cpu: 228.0 (Enter /share/apps//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 -10.23613 -10.22477 -10.21581 Alpha occ. eigenvalues -- -10.21579 -0.95215 -0.81302 -0.77174 -0.63801 Alpha occ. eigenvalues -- -0.63626 -0.53595 -0.48699 -0.48100 -0.44165 Alpha occ. eigenvalues -- -0.41201 -0.40106 -0.37456 -0.29401 -0.27352 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02599 0.11970 0.13641 0.14355 Alpha virt. eigenvalues -- 0.14804 0.17339 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26753 0.26785 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35212 0.36098 0.37816 0.40550 0.41503 Alpha virt. eigenvalues -- 0.43793 0.43803 0.45231 0.48560 0.50351 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63995 0.66331 0.66998 Alpha virt. eigenvalues -- 0.70500 0.71336 0.90012 1.04977 1.06395 Alpha virt. eigenvalues -- 1.07310 1.09281 1.14244 1.18969 1.20928 Alpha virt. eigenvalues -- 1.36763 1.44132 1.66472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164624 0.522503 0.522499 -0.044073 -0.033012 -0.044088 2 C 0.522503 5.408090 -0.228812 0.400376 0.335319 -0.040027 3 C 0.522499 -0.228812 5.408081 -0.040059 0.008786 0.400455 4 C -0.044073 0.400376 -0.040059 5.168281 -0.061151 -0.052654 5 H -0.033012 0.335319 0.008786 -0.061151 0.508020 -0.002105 6 C -0.044088 -0.040027 0.400455 -0.052654 -0.002105 5.168114 7 H -0.033027 0.008788 0.335319 -0.002105 0.000041 -0.061128 8 C -0.036497 -0.097973 -0.097968 0.533285 0.004761 0.533228 9 H 0.003459 -0.011767 0.001726 0.298362 0.003576 0.004887 10 H 0.003460 0.001725 -0.011762 0.004887 0.000006 0.298355 11 H -0.000298 0.003752 0.003750 -0.024979 -0.000082 -0.024975 7 8 9 10 11 1 N -0.033027 -0.036497 0.003459 0.003460 -0.000298 2 C 0.008788 -0.097973 -0.011767 0.001725 0.003752 3 C 0.335319 -0.097968 0.001726 -0.011762 0.003750 4 C -0.002105 0.533285 0.298362 0.004887 -0.024979 5 H 0.000041 0.004761 0.003576 0.000006 -0.000082 6 C -0.061128 0.533228 0.004887 0.298355 -0.024975 7 H 0.507959 0.004759 0.000006 0.003574 -0.000082 8 C 0.004759 5.029131 -0.014351 -0.014361 0.324327 9 H 0.000006 -0.014351 0.489155 -0.000076 -0.001730 10 H 0.003574 -0.014361 -0.000076 0.489178 -0.001730 11 H -0.000082 0.324327 -0.001730 -0.001730 0.489169 Mulliken atomic charges: 1 1 N -0.025550 2 C -0.301972 3 C -0.302014 4 C -0.180171 5 H 0.235841 6 C -0.180063 7 H 0.235896 8 C -0.168342 9 H 0.226754 10 H 0.226744 11 H 0.232879 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025550 2 C -0.066131 3 C -0.066118 4 C 0.046582 5 H 0.000000 6 C 0.046681 7 H 0.000000 8 C 0.064536 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6773 Z= 0.0001 Tot= 2.6773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4076 YY= -36.8123 ZZ= -38.1999 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0657 YY= -2.3390 ZZ= -3.7266 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1798 ZZZ= 0.0002 XYY= -0.0137 XXY= -1.9594 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3375 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4531 YYYY= -286.2201 ZZZZ= -42.0082 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6998 XXZZ= -59.4273 YYZZ= -57.7562 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038778229275D+02 E-N=-9.836236980868D+02 KE= 2.466899054454D+02 Exact polarizability: 67.198 0.002 62.105 0.000 0.000 23.026 Approx polarizability: 110.531 0.003 106.622 0.000 0.000 29.072 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 04:00:51 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 04:01:02 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 203.8872034813 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 Tue Jul 29 04:01:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 04:01:25 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 04:01:35 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 04:01:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420338724 DIIS: error= 3.12D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420338724 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= -248.239420451617 Delta-E= -0.000000112893 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239420451617 IErMin= 1 ErrMin= 3.12D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 4.14D-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= -248.239420472115 Delta-E= -0.000000020498 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239420472115 IErMin= 3 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01 0.426D+00 0.549D+00 Coeff: 0.242D-01 0.426D+00 0.549D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=6.31D-05 DE=-2.05D-08 OVMax= 9.85D-05 Cycle 4 Pass 1 IDiag 1: E= -248.239420498120 Delta-E= -0.000000026006 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239420498120 IErMin= 4 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-02 0.253D+00 0.359D+00 0.385D+00 Coeff: 0.366D-02 0.253D+00 0.359D+00 0.385D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.40D-07 MaxDP=1.49D-05 DE=-2.60D-08 OVMax= 1.61D-05 Cycle 5 Pass 1 IDiag 1: E= -248.239420500159 Delta-E= -0.000000002039 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239420500159 IErMin= 5 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.488D-01 0.789D-01 0.134D+00 0.740D+00 Coeff: -0.147D-02 0.488D-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= -248.239420500182 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239420500182 IErMin= 6 ErrMin= 2.87D-07 ErrMax= 2.87D-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 0.350D-02 0.103D-01 0.331D-01 0.368D+00 0.587D+00 Coeff: -0.116D-02 0.350D-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=-2.29D-11 OVMax= 9.86D-07 Cycle 7 Pass 1 IDiag 1: E= -248.239420500188 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -248.239420500188 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 0.123D-01 0.170D+00 0.321D+00 Coeff-Com: 0.495D+00 Coeff: -0.557D-03-0.152D-03 0.236D-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=1.72D-07 DE=-6.14D-12 OVMax= 3.48D-07 Cycle 8 Pass 1 IDiag 1: E= -248.239420500190 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -248.239420500190 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: -0.131D-04-0.455D-03-0.541D-03-0.108D-03 0.738D-02 0.356D-01 Coeff-Com: 0.172D+00 0.786D+00 Coeff: -0.131D-04-0.455D-03-0.541D-03-0.108D-03 0.738D-02 0.356D-01 Coeff: 0.172D+00 0.786D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=3.45D-08 DE=-1.59D-12 OVMax= 5.38D-08 SCF Done: E(RB+HF-LYP) = -248.239420500 A.U. after 8 cycles Convg = 0.2240D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466924853302D+02 PE=-9.836444330749D+02 EE= 2.848253237632D+02 Leave Link 502 at Tue Jul 29 04:02:02 2008, MaxMem= 1009254400 cpu: 18.9 (Enter /share/apps//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 Tue Jul 29 04:02:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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=3.35D-02 Max=5.14D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.93D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.04D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.60D-03 Max=6.33D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.69D-03 Max=4.01D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.72D-04 Max=7.12D-03 LinEq1: Iter= 11 NonCon= 21 RMS=1.29D-04 Max=4.42D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.50D-05 Max=9.13D-04 LinEq1: Iter= 13 NonCon= 21 RMS=3.44D-05 Max=5.94D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.86D-06 Max=1.21D-04 LinEq1: Iter= 15 NonCon= 13 RMS=1.94D-06 Max=6.47D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.38D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 5 RMS=6.89D-08 Max=1.40D-06 LinEq1: Iter= 18 NonCon= 1 RMS=1.75D-08 Max=3.66D-07 LinEq1: Iter= 19 NonCon= 0 RMS=2.84D-09 Max=3.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671955D+02 2 0.215411D-02 0.620661D+02 3 -0.161880D-04 0.106913D-03 0.230235D+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 0.222780D-02 0.634686D+02 3 -0.127249D-04 0.122633D-03 0.232769D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696897D+02 2 0.227475D-02 0.642911D+02 3 -0.103761D-04 0.133027D-03 0.234292D+02 Isotropic polarizability for W= 0.072323 52.47 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710765D+02 2 0.235046D-02 0.655157D+02 3 -0.634005D-05 0.150491D-03 0.236640D+02 Isotropic polarizability for W= 0.088645 53.42 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755549D+02 2 0.264633D-02 0.693903D+02 3 0.131998D-04 0.230456D-03 0.245428D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789252D+02 2 0.293190D-02 0.722010D+02 3 0.414991D-04 0.338967D-03 0.255200D+02 Isotropic polarizability for W= 0.140195 58.88 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827208D+02 2 0.333317D-02 0.752193D+02 3 0.123202D-03 0.634884D-03 0.279117D+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 0.671955D+02 0.215411D-02-0.161880D-04 2 0.215411D-02 0.620661D+02 0.106913D-03 3-0.161880D-04 0.106913D-03 0.230235D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687642D+02 0.222780D-02-0.127249D-04 2 0.222780D-02 0.634686D+02 0.122633D-03 3-0.127249D-04 0.122633D-03 0.232769D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696897D+02 0.227475D-02-0.103761D-04 2 0.227475D-02 0.642911D+02 0.133027D-03 3-0.103761D-04 0.133027D-03 0.234292D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710765D+02 0.235046D-02-0.634005D-05 2 0.235046D-02 0.655157D+02 0.150491D-03 3-0.634005D-05 0.150491D-03 0.236640D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755549D+02 0.264633D-02 0.131998D-04 2 0.264633D-02 0.693903D+02 0.230456D-03 3 0.131998D-04 0.230456D-03 0.245428D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789252D+02 0.293190D-02 0.414991D-04 2 0.293190D-02 0.722010D+02 0.338967D-03 3 0.414991D-04 0.338967D-03 0.255200D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827208D+02 0.333317D-02 0.123202D-03 2 0.333317D-02 0.752193D+02 0.634884D-03 3 0.123202D-03 0.634884D-03 0.279117D+02 Leave Link 1002 at Tue Jul 29 04:03:22 2008, MaxMem= 1009254400 cpu: 227.1 (Enter /share/apps//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 -10.23612 -10.22459 -10.21579 Alpha occ. eigenvalues -- -10.21577 -0.95213 -0.81306 -0.77172 -0.63800 Alpha occ. eigenvalues -- -0.63637 -0.53608 -0.48698 -0.48101 -0.44163 Alpha occ. eigenvalues -- -0.41219 -0.40105 -0.37454 -0.29400 -0.27350 Alpha occ. eigenvalues -- -0.25060 Alpha virt. eigenvalues -- -0.03704 -0.02597 0.11970 0.13674 0.14359 Alpha virt. eigenvalues -- 0.14805 0.17344 0.17598 0.21018 0.23344 Alpha virt. eigenvalues -- 0.26755 0.26826 0.28955 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36099 0.37811 0.40553 0.41503 Alpha virt. eigenvalues -- 0.43796 0.43804 0.45214 0.48562 0.50332 Alpha virt. eigenvalues -- 0.56588 0.61634 0.63989 0.66331 0.67002 Alpha virt. eigenvalues -- 0.70501 0.71337 0.90013 1.05042 1.06396 Alpha virt. eigenvalues -- 1.07305 1.09285 1.14310 1.18969 1.20965 Alpha virt. eigenvalues -- 1.36763 1.44157 1.66465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164596 0.522516 0.522512 -0.044080 -0.033012 -0.044095 2 C 0.522516 5.407965 -0.228836 0.400449 0.335349 -0.039994 3 C 0.522512 -0.228836 5.407956 -0.040026 0.008789 0.400528 4 C -0.044080 0.400449 -0.040026 5.168154 -0.061183 -0.052714 5 H -0.033012 0.335349 0.008789 -0.061183 0.508021 -0.002110 6 C -0.044095 -0.039994 0.400528 -0.052714 -0.002110 5.167988 7 H -0.033026 0.008791 0.335349 -0.002110 0.000041 -0.061160 8 C -0.036487 -0.098000 -0.097996 0.533276 0.004774 0.533219 9 H 0.003458 -0.011743 0.001726 0.298371 0.003575 0.004885 10 H 0.003459 0.001725 -0.011737 0.004885 0.000006 0.298364 11 H -0.000296 0.003753 0.003751 -0.024939 -0.000082 -0.024936 7 8 9 10 11 1 N -0.033026 -0.036487 0.003458 0.003459 -0.000296 2 C 0.008791 -0.098000 -0.011743 0.001725 0.003753 3 C 0.335349 -0.097996 0.001726 -0.011737 0.003751 4 C -0.002110 0.533276 0.298371 0.004885 -0.024939 5 H 0.000041 0.004774 0.003575 0.000006 -0.000082 6 C -0.061160 0.533219 0.004885 0.298364 -0.024936 7 H 0.507960 0.004772 0.000006 0.003573 -0.000083 8 C 0.004772 5.029995 -0.014371 -0.014381 0.324496 9 H 0.000006 -0.014371 0.489179 -0.000076 -0.001709 10 H 0.003573 -0.014381 -0.000076 0.489202 -0.001710 11 H -0.000083 0.324496 -0.001709 -0.001710 0.487972 Mulliken atomic charges: 1 1 N -0.025544 2 C -0.301974 3 C -0.302017 4 C -0.180084 5 H 0.235833 6 C -0.179976 7 H 0.235888 8 C -0.169298 9 H 0.226699 10 H 0.226689 11 H 0.233784 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025544 2 C -0.066142 3 C -0.066129 4 C 0.046616 5 H 0.000000 6 C 0.046714 7 H 0.000000 8 C 0.064486 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6784 Z= 0.0001 Tot= 2.6784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4072 YY= -36.8101 ZZ= -38.1980 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0646 YY= -2.3383 ZZ= -3.7263 XY= 0.0048 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1905 ZZZ= 0.0002 XYY= -0.0137 XXY= -1.9536 XXZ= 0.0008 XZZ= 0.0006 YZZ= -1.3309 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4605 YYYY= -286.1619 ZZZZ= -42.0062 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.6835 XXZZ= -59.4270 YYZZ= -57.7360 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038872034813D+02 E-N=-9.836444342395D+02 KE= 2.466924853302D+02 Exact polarizability: 67.196 0.002 62.066 0.000 0.000 23.024 Approx polarizability: 110.525 0.003 106.578 0.000 0.000 29.068 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 04:03:33 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 04:03:44 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//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 203.8825084645 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 Tue Jul 29 04:03:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 04:04:11 2008, MaxMem= 1009254400 cpu: 13.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 04:04:22 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 04:04:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420986062 DIIS: error= 2.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420986062 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= -248.239421043466 Delta-E= -0.000000057404 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421043466 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= -248.239421044333 Delta-E= -0.000000000867 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421044333 IErMin= 3 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.169D+00 0.848D+00 Coeff: -0.175D-01 0.169D+00 0.848D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.04D-06 DE=-8.67D-10 OVMax= 1.84D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421044357 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421044357 IErMin= 4 ErrMin= 8.28D-08 ErrMax= 8.28D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-03-0.220D-01 0.631D-01 0.958D+00 Coeff: 0.937D-03-0.220D-01 0.631D-01 0.958D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=3.16D-07 DE=-2.44D-11 OVMax= 5.31D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421044358 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421044358 IErMin= 4 ErrMin= 8.28D-08 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-03-0.170D-01 0.170D-01 0.564D+00 0.435D+00 Coeff: 0.961D-03-0.170D-01 0.170D-01 0.564D+00 0.435D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.86D-07 DE=-5.12D-13 OVMax= 3.39D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421044359 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -248.239421044359 IErMin= 6 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 2.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-03-0.483D-02-0.372D-02 0.111D+00 0.242D+00 0.655D+00 Coeff: 0.329D-03-0.483D-02-0.372D-02 0.111D+00 0.242D+00 0.655D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=5.74D-08 DE=-1.82D-12 OVMax= 7.27D-08 SCF Done: E(RB+HF-LYP) = -248.239421044 A.U. after 6 cycles Convg = 0.3590D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911930223D+02 PE=-9.836340568680D+02 EE= 2.848209343368D+02 Leave Link 502 at Tue Jul 29 04:04:49 2008, MaxMem= 1009254400 cpu: 17.4 (Enter /share/apps//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 Tue Jul 29 04:04:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.31D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.68D-03 Max=4.00D-02 LinEq1: Iter= 10 NonCon= 21 RMS=3.50D-04 Max=4.70D-03 LinEq1: Iter= 11 NonCon= 21 RMS=9.72D-05 Max=3.31D-03 LinEq1: Iter= 12 NonCon= 21 RMS=4.58D-05 Max=1.11D-03 LinEq1: Iter= 13 NonCon= 21 RMS=3.40D-05 Max=5.83D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.88D-06 Max=1.33D-04 LinEq1: Iter= 15 NonCon= 13 RMS=2.26D-06 Max=6.52D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.43D-07 Max=1.12D-05 LinEq1: Iter= 17 NonCon= 7 RMS=7.54D-08 Max=1.42D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.36D-08 Max=4.87D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.43D-09 Max=6.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214450D-02 0.620856D+02 3 -0.165239D-04 0.162323D-02 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221788D-02 0.634886D+02 3 -0.129578D-04 0.158513D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 0.226465D-02 0.643113D+02 3 -0.105421D-04 0.156141D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.234008D-02 0.655362D+02 3 -0.639549D-05 0.152411D-02 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263509D-02 0.694118D+02 3 0.136293D-04 0.138617D-02 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292002D-02 0.722232D+02 3 0.425685D-04 0.125110D-02 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332055D-02 0.752421D+02 3 0.126111D-03 0.985019D-03 0.279132D+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 0.671967D+02 0.214450D-02-0.165239D-04 2 0.214450D-02 0.620856D+02 0.162323D-02 3-0.165239D-04 0.162323D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221788D-02-0.129578D-04 2 0.221788D-02 0.634886D+02 0.158513D-02 3-0.129578D-04 0.158513D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.226465D-02-0.105421D-04 2 0.226465D-02 0.643113D+02 0.156141D-02 3-0.105421D-04 0.156141D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.234008D-02-0.639549D-05 2 0.234008D-02 0.655362D+02 0.152411D-02 3-0.639549D-05 0.152411D-02 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263509D-02 0.136293D-04 2 0.263509D-02 0.694118D+02 0.138617D-02 3 0.136293D-04 0.138617D-02 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292002D-02 0.425685D-04 2 0.292002D-02 0.722232D+02 0.125110D-02 3 0.425685D-04 0.125110D-02 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332055D-02 0.126111D-03 2 0.332055D-02 0.752421D+02 0.985019D-03 3 0.126111D-03 0.985019D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 04:06:24 2008, MaxMem= 1009254400 cpu: 272.9 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408028 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029561 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324412 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180128 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= 0.0008 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0000 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0000 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1851 ZZZ= -0.0016 XYY= -0.0137 XXY= -1.9565 XXZ= -0.0002 XZZ= 0.0006 YZZ= -1.3342 YYZ= 0.0063 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= 0.0146 ZZZX= 0.0000 ZZZY= -0.0040 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= -0.0018 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038825084645D+02 E-N=-9.836340562919D+02 KE= 2.466911930223D+02 Exact polarizability: 67.197 0.002 62.086 0.000 0.002 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 04:06:35 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 Tue Jul 29 04:06:46 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//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 203.8825085627 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 Tue Jul 29 04:06:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//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 Tue Jul 29 04:07:09 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 29 04:07:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//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 Tue Jul 29 04:07:31 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//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= 3972603. IEnd= 123590 IEndB= 123590 NGot=1009254400 MDV=1006987357 LenX=1006987357 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= -248.239420987683 DIIS: error= 2.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -248.239420987683 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= -248.239421045087 Delta-E= -0.000000057404 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -248.239421045087 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= -248.239421045953 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -248.239421045953 IErMin= 3 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.169D+00 0.848D+00 Coeff: -0.175D-01 0.169D+00 0.848D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.04D-06 DE=-8.66D-10 OVMax= 1.84D-06 Cycle 4 Pass 1 IDiag 1: E= -248.239421045977 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -248.239421045977 IErMin= 4 ErrMin= 8.28D-08 ErrMax= 8.28D-08 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-03-0.224D-01 0.612D-01 0.960D+00 Coeff: 0.978D-03-0.224D-01 0.612D-01 0.960D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=3.17D-07 DE=-2.35D-11 OVMax= 5.32D-07 Cycle 5 Pass 1 IDiag 1: E= -248.239421045979 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -248.239421045979 IErMin= 4 ErrMin= 8.28D-08 ErrMax= 9.54D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 3.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-03-0.168D-01 0.165D-01 0.557D+00 0.443D+00 Coeff: 0.951D-03-0.168D-01 0.165D-01 0.557D+00 0.443D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.77D-07 DE=-2.61D-12 OVMax= 3.25D-07 Cycle 6 Pass 1 IDiag 1: E= -248.239421045979 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -248.239421045979 IErMin= 6 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 2.29D-14 BMatP= 2.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.470D-02-0.387D-02 0.107D+00 0.253D+00 0.648D+00 Coeff: 0.322D-03-0.470D-02-0.387D-02 0.107D+00 0.253D+00 0.648D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=5.73D-08 DE= 5.68D-13 OVMax= 7.47D-08 SCF Done: E(RB+HF-LYP) = -248.239421046 A.U. after 6 cycles Convg = 0.3587D-08 -V/T = 2.0063 S**2 = 0.0000 KE= 2.466911930700D+02 PE=-9.836340571060D+02 EE= 2.848209344273D+02 Leave Link 502 at Tue Jul 29 04:07:46 2008, MaxMem= 1009254400 cpu: 14.7 (Enter /share/apps//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 Tue Jul 29 04:07:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//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=5.15D-01 LinEq1: Iter= 5 NonCon= 21 RMS=2.54D-02 Max=3.92D-01 LinEq1: Iter= 6 NonCon= 21 RMS=1.04D-02 Max=1.05D-01 LinEq1: Iter= 7 NonCon= 21 RMS=5.61D-03 Max=6.35D-02 LinEq1: Iter= 8 NonCon= 21 RMS=1.33D-03 Max=2.72D-02 LinEq1: Iter= 9 NonCon= 21 RMS=1.73D-03 Max=4.13D-02 LinEq1: Iter= 10 NonCon= 21 RMS=5.47D-04 Max=1.76D-02 LinEq1: Iter= 11 NonCon= 21 RMS=2.13D-04 Max=5.07D-03 LinEq1: Iter= 12 NonCon= 21 RMS=5.10D-05 Max=1.03D-03 LinEq1: Iter= 13 NonCon= 21 RMS=3.47D-05 Max=6.07D-04 LinEq1: Iter= 14 NonCon= 20 RMS=7.90D-06 Max=1.39D-04 LinEq1: Iter= 15 NonCon= 14 RMS=2.27D-06 Max=6.53D-05 LinEq1: Iter= 16 NonCon= 9 RMS=5.41D-07 Max=1.14D-05 LinEq1: Iter= 17 NonCon= 7 RMS=7.64D-08 Max=1.41D-06 LinEq1: Iter= 18 NonCon= 1 RMS=2.45D-08 Max=5.06D-07 LinEq1: Iter= 19 NonCon= 0 RMS=6.63D-09 Max=7.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 19 iterations. SCF Polarizability for W= 0.000000: 1 2 3 1 0.671967D+02 2 0.214451D-02 0.620856D+02 3 -0.158527D-04 -0.140912D-02 0.230247D+02 Isotropic polarizability for W= 0.000000 50.77 Bohr**3. SCF Polarizability for W= 0.058042: 1 2 3 1 0.687653D+02 2 0.221789D-02 0.634886D+02 3 -0.124931D-04 -0.133957D-02 0.232781D+02 Isotropic polarizability for W= 0.058042 51.84 Bohr**3. SCF Polarizability for W= 0.072323: 1 2 3 1 0.696907D+02 2 0.226466D-02 0.643113D+02 3 -0.102117D-04 -0.129506D-02 0.234304D+02 Isotropic polarizability for W= 0.072323 52.48 Bohr**3. SCF Polarizability for W= 0.088645: 1 2 3 1 0.710775D+02 2 0.234009D-02 0.655362D+02 3 -0.628704D-05 -0.122281D-02 0.236652D+02 Isotropic polarizability for W= 0.088645 53.43 Bohr**3. SCF Polarizability for W= 0.123144: 1 2 3 1 0.755555D+02 2 0.263510D-02 0.694118D+02 3 0.127635D-04 -0.924902D-03 0.245442D+02 Isotropic polarizability for W= 0.123144 56.50 Bohr**3. SCF Polarizability for W= 0.140195: 1 2 3 1 0.789255D+02 2 0.292003D-02 0.722232D+02 3 0.404122D-04 -0.572755D-03 0.255215D+02 Isotropic polarizability for W= 0.140195 58.89 Bohr**3. SCF Polarizability for W= 0.154452: 1 2 3 1 0.827205D+02 2 0.332057D-02 0.752421D+02 3 0.120221D-03 0.285218D-03 0.279132D+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 0.671967D+02 0.214451D-02-0.158527D-04 2 0.214451D-02 0.620856D+02-0.140912D-02 3-0.158527D-04-0.140912D-02 0.230247D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687653D+02 0.221789D-02-0.124931D-04 2 0.221789D-02 0.634886D+02-0.133957D-02 3-0.124931D-04-0.133957D-02 0.232781D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696907D+02 0.226466D-02-0.102117D-04 2 0.226466D-02 0.643113D+02-0.129506D-02 3-0.102117D-04-0.129506D-02 0.234304D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710775D+02 0.234009D-02-0.628704D-05 2 0.234009D-02 0.655362D+02-0.122281D-02 3-0.628704D-05-0.122281D-02 0.236652D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755555D+02 0.263510D-02 0.127635D-04 2 0.263510D-02 0.694118D+02-0.924902D-03 3 0.127635D-04-0.924902D-03 0.245442D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789255D+02 0.292003D-02 0.404122D-04 2 0.292003D-02 0.722232D+02-0.572755D-03 3 0.404122D-04-0.572755D-03 0.255215D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827205D+02 0.332057D-02 0.120221D-03 2 0.332057D-02 0.752421D+02 0.285218D-03 3 0.120221D-03 0.285218D-03 0.279132D+02 Leave Link 1002 at Tue Jul 29 04:09:12 2008, MaxMem= 1009254400 cpu: 249.5 (Enter /share/apps//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 -10.23613 -10.22468 -10.21580 Alpha occ. eigenvalues -- -10.21578 -0.95214 -0.81304 -0.77173 -0.63800 Alpha occ. eigenvalues -- -0.63631 -0.53601 -0.48698 -0.48101 -0.44164 Alpha occ. eigenvalues -- -0.41210 -0.40106 -0.37455 -0.29400 -0.27351 Alpha occ. eigenvalues -- -0.25061 Alpha virt. eigenvalues -- -0.03705 -0.02598 0.11970 0.13658 0.14357 Alpha virt. eigenvalues -- 0.14804 0.17341 0.17597 0.21019 0.23344 Alpha virt. eigenvalues -- 0.26754 0.26805 0.28954 0.31169 0.34553 Alpha virt. eigenvalues -- 0.35213 0.36098 0.37814 0.40551 0.41503 Alpha virt. eigenvalues -- 0.43794 0.43804 0.45223 0.48561 0.50341 Alpha virt. eigenvalues -- 0.56587 0.61633 0.63992 0.66331 0.67000 Alpha virt. eigenvalues -- 0.70501 0.71336 0.90013 1.05010 1.06396 Alpha virt. eigenvalues -- 1.07307 1.09283 1.14277 1.18969 1.20946 Alpha virt. eigenvalues -- 1.36763 1.44145 1.66469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.164610 0.522510 0.522506 -0.044076 -0.033012 -0.044091 2 C 0.522510 5.408028 -0.228824 0.400412 0.335334 -0.040011 3 C 0.522506 -0.228824 5.408018 -0.040042 0.008787 0.400492 4 C -0.044076 0.400412 -0.040042 5.168217 -0.061167 -0.052684 5 H -0.033012 0.335334 0.008787 -0.061167 0.508020 -0.002108 6 C -0.044091 -0.040011 0.400492 -0.052684 -0.002108 5.168051 7 H -0.033027 0.008789 0.335334 -0.002107 0.000041 -0.061144 8 C -0.036492 -0.097987 -0.097982 0.533281 0.004768 0.533224 9 H 0.003458 -0.011755 0.001726 0.298367 0.003576 0.004886 10 H 0.003460 0.001725 -0.011749 0.004886 0.000006 0.298360 11 H -0.000297 0.003752 0.003751 -0.024959 -0.000082 -0.024956 7 8 9 10 11 1 N -0.033027 -0.036492 0.003458 0.003460 -0.000297 2 C 0.008789 -0.097987 -0.011755 0.001725 0.003752 3 C 0.335334 -0.097982 0.001726 -0.011749 0.003751 4 C -0.002107 0.533281 0.298367 0.004886 -0.024959 5 H 0.000041 0.004768 0.003576 0.000006 -0.000082 6 C -0.061144 0.533224 0.004886 0.298360 -0.024956 7 H 0.507959 0.004765 0.000006 0.003574 -0.000082 8 C 0.004765 5.029561 -0.014361 -0.014371 0.324412 9 H 0.000006 -0.014361 0.489167 -0.000076 -0.001719 10 H 0.003574 -0.014371 -0.000076 0.489190 -0.001720 11 H -0.000082 0.324412 -0.001719 -0.001720 0.488572 Mulliken atomic charges: 1 1 N -0.025547 2 C -0.301973 3 C -0.302016 4 C -0.180128 5 H 0.235837 6 C -0.180020 7 H 0.235892 8 C -0.168819 9 H 0.226726 10 H 0.226717 11 H 0.233330 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.025547 2 C -0.066136 3 C -0.066124 4 C 0.046599 5 H 0.000000 6 C 0.046697 7 H 0.000000 8 C 0.064511 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 442.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 2.6779 Z= -0.0006 Tot= 2.6779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4074 YY= -36.8112 ZZ= -38.1989 XY= 0.0048 XZ= 0.0000 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0651 YY= -2.3387 ZZ= -3.7264 XY= 0.0048 XZ= 0.0000 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= 19.1851 ZZZ= 0.0020 XYY= -0.0137 XXY= -1.9565 XXZ= 0.0018 XZZ= 0.0006 YZZ= -1.3342 YYZ= -0.0057 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.4568 YYYY= -286.1910 ZZZZ= -42.0072 XXXY= -0.0035 XXXZ= -0.0002 YYYX= 0.0339 YYYZ= -0.0139 ZZZX= 0.0000 ZZZY= 0.0039 XXYY= -77.6916 XXZZ= -59.4272 YYZZ= -57.7461 XXYZ= 0.0018 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 2.038825085627D+02 E-N=-9.836340565489D+02 KE= 2.466911930700D+02 Exact polarizability: 67.197 0.002 62.086 0.000 -0.001 23.025 Approx polarizability: 110.528 0.003 106.600 0.000 0.000 29.070 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 29 04:09:24 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//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 1-0.284862D-03-0.567624D+00 0.447747D-03 0.393815D+00 0.774380D-02 2-0.567624D+00 0.417809D-03 0.111665D-03 0.774380D-02-0.122226D+02 3 0.447747D-03 0.111665D-03-0.169341D-03 0.000000D+00 0.321912D-03 6 7 8 9 10 1 0.000000D+00 0.272273D-03 0.224995D-04 0.536379D-03 0.563655D+00 2 0.321912D-03 0.224995D-04 0.461903D-03-0.233899D+01-0.520101D+00 3-0.117188D+01 0.536379D-03-0.233899D+01 0.625568D-03-0.432513D-03 11 12 13 14 15 1-0.520101D+00-0.432513D-03-0.329049D+01 0.793546D+00-0.104033D-03 2 0.472452D+00-0.223836D-04 0.793546D+00 0.156941D+00-0.407179D-03 3-0.223836D-04 0.832300D+00-0.104033D-03-0.407179D-03 0.116924D+01 16 17 18 19 20 1-0.630206D-03 0.381054D-03 0.273305D+01-0.563084D+00-0.519227D+00 2 0.381054D-03-0.337122D-03-0.331998D+01-0.519227D+00-0.468084D+00 3 0.273305D+01-0.331998D+01-0.863779D-03-0.703384D-03-0.230949D-03 21 22 23 24 25 1-0.703384D-03-0.329452D+01-0.802023D+00-0.860230D-04-0.161634D-02 2-0.230949D-03-0.802023D+00 0.147977D+00-0.496316D-03-0.638022D-03 3-0.833702D+00-0.860230D-04-0.496316D-03 0.116797D+01-0.273042D+01 26 27 28 29 30 1-0.638022D-03-0.273042D+01 0.106166D+01 0.201766D+01-0.691191D-05 2-0.734516D-03-0.332489D+01 0.201766D+01 0.215942D+01-0.163237D-03 3-0.332489D+01-0.142652D-02-0.691191D-05-0.163237D-03-0.145950D+01 31 32 33 34 35 1 0.190311D+01-0.128017D+01-0.162473D-03 0.140867D-03-0.143838D-03 2-0.128017D+01 0.576728D+00 0.163023D-03-0.143838D-03 0.123288D-03 3-0.162473D-03 0.163023D-03 0.316254D+00 0.473915D+01 0.205313D+01 36 37 38 39 40 1 0.473915D+01 0.775519D+01-0.355437D+01 0.130404D-03-0.296039D+01 2 0.205313D+01-0.355437D+01 0.261431D+01-0.668871D-04 0.300431D+01 3 0.790483D-03 0.130404D-03-0.668871D-04 0.431447D+00-0.293561D-04 41 42 43 44 45 1 0.300431D+01-0.293561D-04 0.275312D-03-0.207134D-03 0.890311D+00 2-0.343984D+01 0.575958D-04-0.207134D-03 0.103871D-03-0.388856D+00 3 0.575958D-04-0.465331D+00 0.890311D+00-0.388856D+00 0.207660D-03 46 47 48 49 50 1-0.105696D+01 0.201900D+01 0.160833D-03 0.190898D+01 0.128809D+01 2 0.201900D+01-0.215163D+01 0.629485D-04 0.128809D+01 0.584677D+00 3 0.160833D-03 0.629485D-04 0.146053D+01 0.126709D-03 0.155990D-03 51 52 53 54 55 1 0.126709D-03 0.771591D-03 0.693128D-04-0.473832D+01-0.773997D+01 2 0.155990D-03 0.693128D-04 0.335525D-03 0.204963D+01-0.355628D+01 3 0.319962D+00-0.473832D+01 0.204963D+01 0.108196D-02 0.376905D-03 56 57 58 59 60 1-0.355628D+01 0.376905D-03-0.296269D+01-0.300741D+01 0.155014D-03 2-0.261841D+01 0.201354D-03-0.300741D+01-0.345106D+01 0.171648D-03 3 0.201354D-03-0.430545D+00 0.155014D-03 0.171648D-03-0.466309D+00 61 62 63 64 65 1 0.846815D-03 0.405194D-03-0.888807D+00-0.610832D-02-0.299501D+01 2 0.405194D-03 0.357636D-03-0.389456D+00-0.299501D+01-0.825486D-02 3-0.888807D+00-0.389456D+00 0.472172D-03-0.432984D-03 0.408197D-04 66 67 68 69 70 1-0.432984D-03 0.139418D+01-0.353416D-02 0.173443D-04-0.286180D-03 2 0.408197D-04-0.353416D-02 0.232957D+01-0.247099D-03-0.113947D-05 3 0.582194D-03 0.173443D-04-0.247099D-03-0.160956D+01-0.430210D-02 71 72 73 74 75 1-0.113947D-05-0.430210D-02 0.833928D+01 0.318164D+01 0.287395D-03 2-0.783456D-03 0.434217D+01 0.318164D+01 0.203856D+01 0.115328D-03 3 0.434217D+01-0.104580D-02 0.287395D-03 0.115328D-03 0.592418D+00 76 77 78 79 80 1 0.312845D+01 0.272992D+01 0.989314D-04 0.232308D-03 0.149060D-03 2 0.272992D+01 0.249374D+01 0.111118D-03 0.149060D-03 0.119586D-03 3 0.989314D-04 0.111118D-03 0.776249D-01 0.424554D+00 0.257712D+00 81 82 83 84 85 1 0.424554D+00-0.835113D+01 0.317773D+01 0.182227D-03 0.312515D+01 2 0.257712D+00 0.317773D+01-0.203393D+01-0.541200D-04-0.272537D+01 3 0.654471D-04 0.182227D-03-0.541200D-04-0.592898D+00-0.161533D-04 86 87 88 89 90 1-0.272537D+01-0.161533D-04-0.672254D-04-0.453271D-04-0.425551D+00 2 0.248517D+01 0.932980D-04-0.453271D-04-0.111314D-04 0.257146D+00 3 0.932980D-04 0.760928D-01-0.425551D+00 0.257146D+00-0.532345D-04 91 92 93 94 95 1-0.217877D-02 0.131605D+01-0.972160D-05 0.655026D+00-0.509542D-02 2 0.131605D+01-0.479204D-02 0.547302D-05-0.509542D-02 0.103383D+02 3-0.972160D-05 0.547302D-05-0.395194D-03 0.000000D+00 0.759790D-04 96 97 98 99 1 0.000000D+00 0.111882D-04-0.331141D-05-0.177604D-03 2 0.759790D-04-0.331141D-05 0.355521D-03 0.802327D+00 3 0.585892D+00-0.177604D-03 0.802327D+00 0.149206D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1-0.142501D-03-0.417238D+00 0.501371D-03 0.448426D-01 0.795304D-02 2-0.417238D+00 0.284177D-03 0.123253D-03 0.795304D-02-0.126250D+02 3 0.501371D-03 0.123253D-03-0.233116D-03-0.136116D-05 0.336220D-03 6 7 8 9 10 1-0.136116D-05 0.321144D-03 0.226794D-04 0.532848D-03 0.795078D+00 2 0.336220D-03 0.226794D-04 0.533621D-03-0.229434D+01-0.603579D+00 3-0.120720D+01 0.532848D-03-0.229434D+01 0.629199D-03-0.469234D-03 11 12 13 14 15 1-0.603579D+00-0.469234D-03-0.359031D+01 0.848914D+00-0.123996D-03 2 0.707315D+00-0.216127D-04 0.848914D+00-0.226545D+00-0.437284D-03 3-0.216127D-04 0.920778D+00-0.123996D-03-0.437284D-03 0.125004D+01 16 17 18 19 20 1-0.684503D-03 0.402635D-03 0.291099D+01-0.794200D+00-0.602553D+00 2 0.402635D-03-0.389282D-03-0.356665D+01-0.602553D+00-0.702132D+00 3 0.291099D+01-0.356665D+01-0.882744D-03-0.748445D-03-0.246511D-03 21 22 23 24 25 1-0.748445D-03-0.359491D+01-0.857888D+00-0.738942D-04-0.169881D-02 2-0.246511D-03-0.857888D+00-0.236729D+00-0.528273D-03-0.669731D-03 3-0.922208D+00-0.738942D-04-0.528273D-03 0.124859D+01-0.290827D+01 26 27 28 29 30 1-0.669731D-03-0.290827D+01 0.133790D+01 0.214931D+01 0.897762D-05 2-0.804202D-03-0.357186D+01 0.214931D+01 0.243936D+01-0.173969D-03 3-0.357186D+01-0.145936D-02 0.897762D-05-0.173969D-03-0.149839D+01 31 32 33 34 35 1 0.214197D+01-0.137559D+01-0.168800D-03 0.170109D-03-0.155341D-03 2-0.137559D+01 0.904151D+00 0.187468D-03-0.155341D-03 0.149455D-03 3-0.168800D-03 0.187468D-03 0.270289D+00 0.502200D+01 0.217174D+01 36 37 38 39 40 1 0.502200D+01 0.790802D+01-0.366898D+01 0.135919D-03-0.304756D+01 2 0.217174D+01-0.366898D+01 0.265893D+01-0.695188D-04 0.307679D+01 3 0.822998D-03 0.135919D-03-0.695188D-04 0.451474D+00-0.324492D-04 41 42 43 44 45 1 0.307679D+01-0.324492D-04 0.277000D-03-0.215967D-03 0.845456D+00 2-0.348141D+01 0.591313D-04-0.215967D-03 0.101088D-03-0.367232D+00 3 0.591313D-04-0.475899D+00 0.845456D+00-0.367232D+00 0.215992D-03 46 47 48 49 50 1-0.133252D+01 0.215074D+01 0.180848D-03 0.214851D+01 0.138417D+01 2 0.215074D+01-0.243133D+01 0.723136D-04 0.138417D+01 0.912810D+00 3 0.180848D-03 0.723136D-04 0.149949D+01 0.134605D-03 0.181133D-03 51 52 53 54 55 1 0.134605D-03 0.811061D-03 0.751134D-04-0.502099D+01-0.789238D+01 2 0.181133D-03 0.751134D-04 0.354752D-03 0.216803D+01-0.367087D+01 3 0.274107D+00-0.502099D+01 0.216803D+01 0.111615D-02 0.389855D-03 56 57 58 59 60 1-0.367087D+01 0.389855D-03-0.304987D+01-0.308010D+01 0.163165D-03 2-0.266324D+01 0.206911D-03-0.308010D+01-0.349285D+01 0.177188D-03 3 0.206911D-03-0.450543D+00 0.163165D-03 0.177188D-03-0.476909D+00 61 62 63 64 65 1 0.872436D-03 0.422854D-03-0.843917D+00-0.737743D-02-0.318878D+01 2 0.422854D-03 0.371222D-03-0.367751D+00-0.318878D+01-0.902935D-02 3-0.843917D+00-0.367751D+00 0.482346D-03-0.470947D-03 0.405706D-04 66 67 68 69 70 1-0.470947D-03 0.191263D+01-0.371373D-02 0.184267D-04-0.328641D-03 2 0.405706D-04-0.371373D-02 0.267200D+01-0.258671D-03 0.000000D+00 3 0.590617D-03 0.184267D-04-0.258671D-03-0.163187D+01-0.459245D-02 71 72 73 74 75 1 0.000000D+00-0.459245D-02 0.850985D+01 0.327181D+01 0.294817D-03 2-0.824084D-03 0.455970D+01 0.327181D+01 0.205542D+01 0.119365D-03 3 0.455970D+01-0.107265D-02 0.294817D-03 0.119365D-03 0.609262D+00 76 77 78 79 80 1 0.321636D+01 0.277855D+01 0.102956D-03 0.248600D-03 0.154390D-03 2 0.277855D+01 0.251361D+01 0.111138D-03 0.154390D-03 0.133517D-03 3 0.102956D-03 0.111138D-03 0.732385D-01 0.374564D+00 0.247488D+00 81 82 83 84 85 1 0.374564D+00-0.852200D+01 0.326779D+01 0.186531D-03 0.321300D+01 2 0.247488D+00 0.326779D+01-0.205059D+01-0.564237D-04-0.277381D+01 3 0.599400D-04 0.186531D-03-0.564237D-04-0.609742D+00-0.183618D-04 86 87 88 89 90 1-0.277381D+01-0.183618D-04-0.540331D-04-0.462800D-04-0.375624D+00 2 0.250491D+01 0.931175D-04-0.462800D-04 0.167797D-05 0.246967D+00 3 0.931175D-04 0.716723D-01-0.375624D+00 0.246967D+00-0.591779D-04 91 92 93 94 95 1-0.216698D-02 0.131182D+01-0.966185D-05 0.606098D+00-0.526378D-02 2 0.131182D+01-0.492993D-02 0.566472D-05-0.526378D-02 0.105547D+02 3-0.966185D-05 0.566472D-05-0.405724D-03 0.000000D+00 0.788058D-04 96 97 98 99 1 0.000000D+00 0.596051D-05-0.324988D-05-0.122941D-03 2 0.788058D-04-0.324988D-05 0.361337D-03 0.773842D+00 3 0.603907D+00-0.122941D-03 0.773842D+00 0.153258D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1-0.138746D-04-0.319695D+00 0.533783D-03-0.192415D+00 0.807559D-02 2-0.319695D+00 0.204026D-03 0.130946D-03 0.807559D-02-0.128638D+02 3 0.533783D-03 0.130946D-03-0.284043D-03-0.215093D-05 0.345722D-03 6 7 8 9 10 1-0.215093D-05 0.353800D-03 0.229019D-04 0.524533D-03 0.942640D+00 2 0.345722D-03 0.229019D-04 0.580941D-03-0.225463D+01-0.659795D+00 3-0.122168D+01 0.524533D-03-0.225463D+01 0.630184D-03-0.491886D-03 11 12 13 14 15 1-0.659795D+00-0.491886D-03-0.377456D+01 0.884928D+00-0.136795D-03 2 0.852064D+00-0.195949D-04 0.884928D+00-0.477097D+00-0.455506D-03 3-0.195949D-04 0.988406D+00-0.136795D-03-0.455506D-03 0.130324D+01 16 17 18 19 20 1-0.719490D-03 0.416330D-03 0.302110D+01-0.941588D+00-0.658663D+00 2 0.416330D-03-0.423341D-03-0.372118D+01-0.658663D+00-0.846373D+00 3 0.302110D+01-0.372118D+01-0.893329D-03-0.776159D-03-0.258099D-03 21 22 23 24 25 1-0.776159D-03-0.377951D+01-0.894224D+00-0.661028D-04-0.175099D-02 2-0.258099D-03-0.894224D+00-0.488027D+00-0.547705D-03-0.689436D-03 3-0.989848D+00-0.661028D-04-0.547705D-03 0.130165D+01-0.301833D+01 26 27 28 29 30 1-0.689436D-03-0.301833D+01 0.151435D+01 0.223229D+01 0.189764D-04 2-0.849662D-03-0.372657D+01 0.223229D+01 0.261219D+01-0.180031D-03 3-0.372657D+01-0.147910D-02 0.189764D-04-0.180031D-03-0.152265D+01 31 32 33 34 35 1 0.229081D+01-0.143358D+01-0.171921D-03 0.190263D-03-0.162248D-03 2-0.143358D+01 0.111917D+01 0.201399D-03-0.162248D-03 0.166726D-03 3-0.171921D-03 0.201399D-03 0.232919D+00 0.519742D+01 0.224362D+01 36 37 38 39 40 1 0.519742D+01 0.799581D+01-0.373553D+01 0.139489D-03-0.309822D+01 2 0.224362D+01-0.373553D+01 0.268403D+01-0.710365D-04 0.311851D+01 3 0.842649D-03 0.139489D-03-0.710365D-04 0.464812D+00-0.344330D-04 41 42 43 44 45 1 0.311851D+01-0.344330D-04 0.277164D-03-0.221423D-03 0.813963D+00 2-0.350452D+01 0.601036D-04-0.221423D-03 0.987221D-04-0.354452D+00 3 0.601036D-04-0.481815D+00 0.813963D+00-0.354452D+00 0.221379D-03 46 47 48 49 50 1-0.150853D+01 0.223378D+01 0.192885D-03 0.229778D+01 0.144257D+01 2 0.223378D+01-0.260402D+01 0.782284D-04 0.144257D+01 0.112826D+01 3 0.192885D-03 0.782284D-04 0.152381D+01 0.138441D-03 0.195939D-03 51 52 53 54 55 1 0.138441D-03 0.836605D-03 0.784713D-04-0.519630D+01-0.797993D+01 2 0.195939D-03 0.784713D-04 0.366991D-03 0.223978D+01-0.373740D+01 3 0.236809D+00-0.519630D+01 0.223978D+01 0.113648D-02 0.397891D-03 56 57 58 59 60 1-0.373740D+01 0.397891D-03-0.310054D+01-0.312195D+01 0.168272D-03 2-0.268846D+01 0.210063D-03-0.312195D+01-0.351608D+01 0.180553D-03 3 0.210063D-03-0.463863D+00 0.168272D-03 0.180553D-03-0.482844D+00 61 62 63 64 65 1 0.887739D-03 0.433396D-03-0.812400D+00-0.820820D-02-0.330728D+01 2 0.433396D-03 0.379670D-03-0.354916D+00-0.330728D+01-0.950499D-02 3-0.812400D+00-0.354916D+00 0.488678D-03-0.493444D-03 0.398375D-04 66 67 68 69 70 1-0.493444D-03 0.225219D+01-0.381790D-02 0.194776D-04-0.357163D-03 2 0.398375D-04-0.381790D-02 0.288403D+01-0.264623D-03 0.000000D+00 3 0.592584D-03 0.194776D-04-0.264623D-03-0.163990D+01-0.477131D-02 71 72 73 74 75 1 0.000000D+00-0.477131D-02 0.860728D+01 0.332368D+01 0.299083D-03 2-0.849215D-03 0.468810D+01 0.332368D+01 0.206394D+01 0.121739D-03 3 0.468810D+01-0.108832D-02 0.299083D-03 0.121739D-03 0.620182D+00 76 77 78 79 80 1 0.326704D+01 0.280588D+01 0.105425D-03 0.258535D-03 0.157138D-03 2 0.280588D+01 0.252416D+01 0.110781D-03 0.157138D-03 0.142603D-03 3 0.105425D-03 0.110781D-03 0.689799D-01 0.342015D+00 0.242444D+00 81 82 83 84 85 1 0.342015D+00-0.861960D+01 0.331961D+01 0.188922D-03 0.326364D+01 2 0.242444D+00 0.331961D+01-0.205900D+01-0.578082D-04-0.280103D+01 3 0.565501D-04 0.188922D-03-0.578082D-04-0.620660D+00-0.198033D-04 86 87 88 89 90 1-0.280103D+01-0.198033D-04-0.454116D-04-0.464088D-04-0.343116D+00 2 0.251540D+01 0.927111D-04-0.464088D-04 0.101275D-04 0.241953D+00 3 0.927111D-04 0.673932D-01-0.343116D+00 0.241953D+00-0.627350D-04 91 92 93 94 95 1-0.215870D-02 0.130850D+01-0.954236D-05 0.574638D+00-0.536310D-02 2 0.130850D+01-0.500958D-02 0.577025D-05-0.536310D-02 0.106781D+02 3-0.954236D-05 0.577025D-05-0.411975D-03 0.000000D+00 0.806004D-04 96 97 98 99 1 0.000000D+00 0.255705D-05-0.324400D-05-0.874035D-04 2 0.806004D-04-0.324400D-05 0.364285D-03 0.755790D+00 3 0.615198D+00-0.874035D-04 0.755790D+00 0.155603D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1 0.249601D-03-0.160739D+00 0.582517D-03-0.595759D+00 0.825739D-02 2-0.160739D+00 0.831151D-04 0.144057D-03 0.825739D-02-0.132229D+02 3 0.582517D-03 0.144057D-03-0.384886D-03-0.302713D-05 0.362034D-03 6 7 8 9 10 1-0.302713D-05 0.408648D-03 0.234888D-04 0.499834D-03 0.117911D+01 2 0.362034D-03 0.234888D-04 0.660007D-03-0.217197D+01-0.754602D+00 3-0.122930D+01 0.499834D-03-0.217197D+01 0.629781D-03-0.526865D-03 11 12 13 14 15 1-0.754602D+00-0.526865D-03-0.406087D+01 0.944283D+00-0.157428D-03 2 0.107689D+01-0.133074D-04 0.944283D+00-0.887460D+00-0.483094D-03 3-0.133074D-04 0.112013D+01-0.157428D-03-0.483094D-03 0.139198D+01 16 17 18 19 20 1-0.776388D-03 0.438373D-03 0.319438D+01-0.117782D+01-0.753288D+00 2 0.438373D-03-0.479565D-03-0.396757D+01-0.753288D+00-0.107040D+01 3 0.319438D+01-0.396757D+01-0.908136D-03-0.819169D-03-0.280336D-03 21 22 23 24 25 1-0.819169D-03-0.406631D+01-0.954110D+00-0.536998D-04-0.183468D-02 2-0.280336D-03-0.954110D+00-0.899540D+00-0.577286D-03-0.720597D-03 3-0.112158D+01-0.536998D-04-0.577286D-03 0.139014D+01-0.319150D+01 26 27 28 29 30 1-0.720597D-03-0.319150D+01 0.179768D+01 0.236482D+01 0.345759D-04 2-0.924572D-03-0.397325D+01 0.236482D+01 0.288132D+01-0.188320D-03 3-0.397325D+01-0.150943D-02 0.345759D-04-0.188320D-03-0.156116D+01 31 32 33 34 35 1 0.252503D+01-0.152307D+01-0.175329D-03 0.225035D-03-0.172708D-03 2-0.152307D+01 0.147303D+01 0.220507D-03-0.172708D-03 0.195427D-03 3-0.175329D-03 0.220507D-03 0.157513D+00 0.547460D+01 0.235407D+01 36 37 38 39 40 1 0.547460D+01 0.812430D+01-0.383363D+01 0.145344D-03-0.317313D+01 2 0.235407D+01-0.383363D+01 0.272001D+01-0.732634D-04 0.317956D+01 3 0.872967D-03 0.145344D-03-0.732634D-04 0.487605D+00-0.376647D-04 41 42 43 44 45 1 0.317956D+01-0.376647D-04 0.276052D-03-0.230114D-03 0.758255D+00 2-0.353731D+01 0.617007D-04-0.230114D-03 0.940174D-04-0.335607D+00 3 0.617007D-04-0.489982D+00 0.758255D+00-0.335607D+00 0.230266D-03 46 47 48 49 50 1-0.179112D+01 0.236640D+01 0.210828D-03 0.253269D+01 0.153274D+01 2 0.236640D+01-0.287295D+01 0.877263D-04 0.153274D+01 0.148277D+01 3 0.210828D-03 0.877263D-04 0.156242D+01 0.142404D-03 0.217209D-03 51 52 53 54 55 1 0.142404D-03 0.878196D-03 0.832328D-04-0.547330D+01-0.810809D+01 2 0.217209D-03 0.832328D-04 0.386475D-03 0.235002D+01-0.383549D+01 3 0.161521D+00-0.547330D+01 0.235002D+01 0.116732D-02 0.410593D-03 56 57 58 59 60 1-0.383549D+01 0.410593D-03-0.317546D+01-0.318319D+01 0.176442D-03 2-0.272462D+01 0.214494D-03-0.318319D+01-0.354906D+01 0.185798D-03 3 0.214494D-03-0.486631D+00 0.176442D-03 0.185798D-03-0.491045D+00 61 62 63 64 65 1 0.911009D-03 0.449453D-03-0.756655D+00-0.957670D-02-0.349117D+01 2 0.449453D-03 0.392980D-03-0.335975D+00-0.349117D+01-0.102433D-01 3-0.756655D+00-0.335975D+00 0.498697D-03-0.526294D-03 0.376058D-04 66 67 68 69 70 1-0.526294D-03 0.281185D+01-0.397016D-02 0.218615D-04-0.405211D-03 2 0.376058D-04-0.397016D-02 0.321470D+01-0.271506D-03 0.137869D-05 3 0.587210D-03 0.218615D-04-0.271506D-03-0.164110D+01-0.505093D-02 71 72 73 74 75 1 0.137869D-05-0.505093D-02 0.874901D+01 0.339949D+01 0.305393D-03 2-0.888495D-03 0.488009D+01 0.339949D+01 0.207481D+01 0.125375D-03 3 0.488009D+01-0.111163D-02 0.305393D-03 0.125375D-03 0.638425D+00 76 77 78 79 80 1 0.334137D+01 0.284496D+01 0.109302D-03 0.273886D-03 0.160594D-03 2 0.284496D+01 0.253847D+01 0.109573D-03 0.160594D-03 0.157571D-03 3 0.109302D-03 0.109573D-03 0.593082D-01 0.288163D+00 0.236870D+00 81 82 83 84 85 1 0.288163D+00-0.876157D+01 0.339532D+01 0.192338D-03 0.333793D+01 2 0.236870D+00 0.339532D+01-0.206971D+01-0.598797D-04-0.283994D+01 3 0.513112D-04 0.192338D-03-0.598797D-04-0.638893D+00-0.222358D-04 86 87 88 89 90 1-0.283994D+01-0.222358D-04-0.311434D-04-0.458560D-04-0.289333D+00 2 0.252962D+01 0.915387D-04-0.458560D-04 0.242225D-04 0.236431D+00 3 0.915387D-04 0.576905D-01-0.289333D+00 0.236431D+00-0.680657D-04 91 92 93 94 95 1-0.214450D-02 0.130238D+01-0.921461D-05 0.523697D+00-0.551212D-02 2 0.130238D+01-0.512656D-02 0.591155D-05-0.551212D-02 0.108573D+02 3-0.921461D-05 0.591155D-05-0.421353D-03 0.000000D+00 0.835064D-04 96 97 98 99 1 0.000000D+00-0.305847D-05-0.319833D-05-0.286943D-04 2 0.835064D-04-0.319833D-05 0.367902D-03 0.726805D+00 3 0.633243D+00-0.286943D-04 0.726805D+00 0.158976D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1 0.180791D-02 0.464410D+00 0.713692D-03-0.236089D+01 0.881488D-02 2 0.464410D+00-0.297404D-03 0.210511D-03 0.881488D-02-0.143831D+02 3 0.713692D-03 0.210511D-03-0.105691D-02 0.208751D-05 0.452232D-03 6 7 8 9 10 1 0.208751D-05 0.645392D-03 0.300317D-04 0.224809D-03 0.206865D+01 2 0.452232D-03 0.300317D-04 0.101069D-02-0.160348D+01-0.116165D+01 3-0.961655D+00 0.224809D-03-0.160348D+01 0.609157D-03-0.635203D-03 11 12 13 14 15 1-0.116165D+01-0.635203D-03-0.506918D+01 0.119380D+01-0.235930D-03 2 0.185594D+01 0.666618D-04 0.119380D+01-0.251025D+01-0.565560D-03 3 0.666618D-04 0.206639D+01-0.235930D-03-0.565560D-03 0.177614D+01 16 17 18 19 20 1-0.100423D-02 0.526214D-03 0.385069D+01-0.206675D+01-0.115952D+01 2 0.526214D-03-0.718127D-03-0.494247D+01-0.115952D+01-0.184658D+01 3 0.385069D+01-0.494247D+01-0.943771D-03-0.967003D-03-0.437834D-03 21 22 23 24 25 1-0.967003D-03-0.507611D+01-0.120580D+01-0.128837D-04-0.216071D-02 2-0.437834D-03-0.120580D+01-0.252628D+01-0.667458D-03-0.840739D-03 3-0.206775D+01-0.128837D-04-0.667458D-03 0.177259D+01-0.384730D+01 26 27 28 29 30 1-0.840739D-03-0.384730D+01 0.287002D+01 0.287386D+01 0.796879D-04 2-0.123915D-02-0.494921D+01 0.287386D+01 0.382306D+01-0.198079D-03 3-0.494921D+01-0.162401D-02 0.796879D-04-0.198079D-03-0.170603D+01 31 32 33 34 35 1 0.337620D+01-0.183777D+01-0.165413D-03 0.385992D-03-0.203638D-03 2-0.183777D+01 0.288966D+01 0.235349D-03-0.203638D-03 0.315813D-03 3-0.165413D-03 0.235349D-03-0.399337D+00 0.654889D+01 0.273574D+01 36 37 38 39 40 1 0.654889D+01 0.851810D+01-0.413513D+01 0.171183D-03-0.340784D+01 2 0.273574D+01-0.413513D+01 0.282348D+01-0.785763D-04 0.336370D+01 3 0.986914D-03 0.171183D-03-0.785763D-04 0.603511D+00-0.509423D-04 41 42 43 44 45 1 0.336370D+01-0.509423D-04 0.257068D-03-0.265583D-03 0.470331D+00 2-0.362976D+01 0.695910D-04-0.265583D-03 0.643928D-04-0.285198D+00 3 0.695910D-04-0.501830D+00 0.470331D+00-0.285198D+00 0.270111D-03 46 47 48 49 50 1-0.286046D+01 0.287573D+01 0.253413D-03 0.338669D+01 0.185011D+01 2 0.287573D+01-0.381419D+01 0.124395D-03 0.185011D+01 0.290160D+01 3 0.253413D-03 0.124395D-03 0.170808D+01 0.122628D-03 0.252239D-03 51 52 53 54 55 1 0.122628D-03 0.104153D-02 0.922351D-04-0.654690D+01-0.850091D+01 2 0.252239D-03 0.922351D-04 0.454875D-03 0.273078D+01-0.413693D+01 3-0.394698D+00-0.654690D+01 0.273078D+01 0.127682D-02 0.460639D-03 56 57 58 59 60 1-0.413693D+01 0.460639D-03-0.341024D+01-0.336797D+01 0.209491D-03 2-0.282867D+01 0.224504D-03-0.336797D+01-0.364204D+01 0.206401D-03 3 0.224504D-03-0.602469D+00 0.209491D-03 0.206401D-03-0.503063D+00 61 62 63 64 65 1 0.991207D-03 0.505847D-03-0.468569D+00-0.151599D-01-0.414465D+01 2 0.505847D-03 0.441996D-03-0.285070D+00-0.414465D+01-0.128275D-01 3-0.468569D+00-0.285070D+00 0.536990D-03-0.596213D-03 0.119533D-04 66 67 68 69 70 1-0.596213D-03 0.510410D+01-0.440512D-02 0.431761D-04-0.612088D-03 2 0.119533D-04-0.440512D-02 0.437193D+01-0.252409D-03 0.533716D-05 3 0.329309D-03 0.431761D-04-0.252409D-03-0.143363D+01-0.607513D-02 71 72 73 74 75 1 0.533716D-05-0.607513D-02 0.917441D+01 0.362722D+01 0.324962D-03 2-0.102892D-02 0.548756D+01 0.362722D+01 0.209564D+01 0.138265D-03 3 0.548756D+01-0.119083D-02 0.324962D-03 0.138265D-03 0.726918D+00 76 77 78 79 80 1 0.356909D+01 0.295591D+01 0.124119D-03 0.326961D-03 0.163788D-03 2 0.295591D+01 0.257401D+01 0.952423D-04 0.163788D-03 0.220417D-03 3 0.124119D-03 0.952423D-04-0.285143D-01 0.509642D-01 0.249962D+00 81 82 83 84 85 1 0.509642D-01-0.918767D+01 0.362276D+01 0.200883D-03 0.356548D+01 2 0.249962D+00 0.362276D+01-0.209002D+01-0.678751D-04-0.295039D+01 3 0.344290D-04 0.200883D-03-0.678751D-04-0.727257D+00-0.343982D-04 86 87 88 89 90 1-0.295039D+01-0.343982D-04 0.296555D-04-0.345617D-04-0.524314D-01 2 0.256492D+01 0.788783D-04-0.345617D-04 0.861170D-04 0.249764D+00 3 0.788783D-04-0.302346D-01-0.524314D-01 0.249764D+00-0.830436D-04 91 92 93 94 95 1-0.208386D-02 0.127346D+01-0.604900D-05 0.324456D+00-0.599810D-02 2 0.127346D+01-0.548515D-02 0.609787D-05-0.599810D-02 0.113888D+02 3-0.604900D-05 0.609787D-05-0.450207D-03-0.195208D-05 0.955042D-04 96 97 98 99 1-0.195208D-05-0.267298D-04-0.306788D-05 0.229072D-03 2 0.955042D-04-0.306788D-05 0.371332D-03 0.611485D+00 3 0.704300D+00 0.229072D-03 0.611485D+00 0.166349D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1 0.386660D-02 0.105571D+01 0.684916D-03-0.427763D+01 0.917131D-02 2 0.105571D+01-0.549171D-03 0.325712D-03 0.917131D-02-0.152408D+02 3 0.684916D-03 0.325712D-03-0.224809D-02 0.402388D-04 0.655480D-03 6 7 8 9 10 1 0.402388D-04 0.906340D-03 0.481438D-04-0.495342D-03 0.286810D+01 2 0.655480D-03 0.481438D-04 0.145656D-02-0.534795D+00-0.159207D+01 3 0.346813D+00-0.495342D-03-0.534795D+00 0.578378D-03-0.651073D-03 11 12 13 14 15 1-0.159207D+01-0.651073D-03-0.591675D+01 0.146507D+01-0.305069D-03 2 0.247670D+01 0.321720D-03 0.146507D+01-0.403817D+01-0.597960D-03 3 0.321720D-03 0.442821D+01-0.305069D-03-0.597960D-03 0.218583D+01 16 17 18 19 20 1-0.123337D-02 0.618672D-03 0.453435D+01-0.286597D+01-0.158903D+01 2 0.618672D-03-0.999005D-03-0.603673D+01-0.158903D+01-0.246495D+01 3 0.453435D+01-0.603673D+01-0.958955D-03-0.107833D-02-0.825578D-03 21 22 23 24 25 1-0.107833D-02-0.592458D+01-0.147928D+01-0.274565D-05-0.248799D-02 2-0.825578D-03-0.147928D+01-0.405738D+01-0.705138D-03-0.967563D-03 3-0.442956D+01-0.274565D-05-0.705138D-03 0.217841D+01-0.452992D+01 26 27 28 29 30 1-0.967563D-03-0.452992D+01 0.384158D+01 0.336203D+01 0.689660D-04 2-0.159910D-02-0.604464D+01 0.336203D+01 0.458698D+01-0.148286D-03 3-0.604464D+01-0.178277D-02 0.689660D-04-0.148286D-03-0.181997D+01 31 32 33 34 35 1 0.412105D+01-0.210772D+01-0.105470D-03 0.584187D-03-0.209385D-03 2-0.210772D+01 0.424348D+01 0.759467D-04-0.209385D-03 0.446844D-03 3-0.105470D-03 0.759467D-04-0.175956D+01 0.773709D+01 0.305705D+01 36 37 38 39 40 1 0.773709D+01 0.879932D+01-0.434348D+01 0.206037D-03-0.357893D+01 2 0.305705D+01-0.434348D+01 0.288958D+01-0.743774D-04 0.348779D+01 3 0.113675D-02 0.206037D-03-0.743774D-04 0.805433D+00-0.653545D-04 41 42 43 44 45 1 0.348779D+01-0.653545D-04 0.216398D-03-0.311133D-03 0.254958D-01 2-0.368802D+01 0.846125D-04-0.311133D-03 0.150398D-04-0.280801D+00 3 0.846125D-04-0.454720D+00 0.254958D-01-0.280801D+00 0.328071D-03 46 47 48 49 50 1-0.382900D+01 0.336413D+01 0.215851D-03 0.413437D+01 0.212266D+01 2 0.336413D+01-0.457784D+01 0.161593D-03 0.212266D+01 0.425715D+01 3 0.215851D-03 0.161593D-03 0.182455D+01 0.978511D-05 0.143929D-03 51 52 53 54 55 1 0.978511D-05 0.119213D-02 0.759039D-04-0.773456D+01-0.878153D+01 2 0.143929D-03 0.759039D-04 0.502628D-03 0.305081D+01-0.434525D+01 3-0.175346D+01-0.773456D+01 0.305081D+01 0.141173D-02 0.517531D-03 56 57 58 59 60 1-0.434525D+01 0.517531D-03-0.358142D+01-0.349255D+01 0.248912D-03 2-0.289518D+01 0.220297D-03-0.349255D+01-0.370067D+01 0.234061D-03 3 0.220297D-03-0.804420D+00 0.248912D-03 0.234061D-03-0.456266D+00 61 62 63 64 65 1 0.106498D-02 0.562686D-03-0.235483D-01-0.207726D-01-0.470852D+01 2 0.562686D-03 0.484859D-03-0.279817D+00-0.470852D+01-0.149567D-01 3-0.235483D-01-0.279817D+00 0.575999D-03-0.508384D-03-0.596841D-04 66 67 68 69 70 1-0.508384D-03 0.743879D+01-0.462873D-02 0.100974D-03-0.833826D-03 2-0.596841D-04-0.462873D-02 0.530579D+01-0.974150D-04 0.881994D-05 3-0.110972D-02 0.100974D-03-0.974150D-04-0.508505D+00-0.705305D-02 71 72 73 74 75 1 0.881994D-05-0.705305D-02 0.946649D+01 0.377924D+01 0.340509D-03 2-0.114925D-02 0.591496D+01 0.377924D+01 0.209875D+01 0.152914D-03 3 0.591496D+01-0.129136D-02 0.340509D-03 0.152914D-03 0.876242D+00 76 77 78 79 80 1 0.372941D+01 0.302409D+01 0.139084D-03 0.367520D-03 0.150923D-03 2 0.302409D+01 0.259233D+01 0.547396D-04 0.150923D-03 0.292055D-03 3 0.139084D-03 0.547396D-04-0.275061D+00-0.261485D+00 0.335525D+00 81 82 83 84 85 1-0.261485D+00-0.948017D+01 0.377455D+01 0.202648D-03 0.372568D+01 2 0.335525D+00 0.377455D+01-0.209277D+01-0.796400D-04-0.301822D+01 3 0.281391D-04 0.202648D-03-0.796400D-04-0.876178D+00-0.556588D-04 86 87 88 89 90 1-0.301822D+01-0.556588D-04 0.989295D-04-0.621624D-05 0.259656D+00 2 0.258310D+01 0.429966D-04-0.621624D-05 0.162276D-03 0.335687D+00 3 0.429966D-04-0.276842D+00 0.259656D+00 0.335687D+00-0.824270D-04 91 92 93 94 95 1-0.202216D-02 0.124234D+01 0.132918D-05 0.132621D+00-0.637412D-02 2 0.124234D+01-0.573622D-02 0.537911D-05-0.637412D-02 0.117427D+02 3 0.132918D-05 0.537911D-05-0.463594D-03-0.469357D-05 0.108834D-03 96 97 98 99 1-0.469357D-05-0.534781D-04-0.296578D-05 0.570535D-03 2 0.108834D-03-0.296578D-05 0.359696D-03 0.482571D+00 3 0.773813D+00 0.570535D-03 0.482571D+00 0.158584D-03 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1 0.729264D-02 0.185070D+01-0.991616D-04-0.725827D+01 0.943227D-02 2 0.185070D+01-0.763660D-03 0.785435D-03 0.943227D-02-0.161664D+02 3-0.991616D-04 0.785435D-03-0.290974D-02 0.377556D-03 0.196059D-02 6 7 8 9 10 1 0.377556D-03 0.134280D-02 0.133425D-03-0.362351D-02 0.391925D+01 2 0.196059D-02 0.133425D-03 0.257902D-02 0.301812D+01-0.223724D+01 3 0.105025D+02-0.362351D-02 0.301812D+01 0.754371D-03-0.849325D-04 11 12 13 14 15 1-0.223724D+01-0.849325D-04-0.697966D+01 0.190170D+01-0.388852D-03 2 0.318257D+01 0.193599D-02 0.190170D+01-0.606147D+01-0.570821D-03 3 0.193599D-02 0.181984D+02-0.388852D-03-0.570821D-03 0.225061D+01 16 17 18 19 20 1-0.156896D-02 0.785234D-03 0.597653D+01-0.391707D+01-0.223282D+01 2 0.785234D-03-0.164704D-02-0.856294D+01-0.223282D+01-0.316798D+01 3 0.597653D+01-0.856294D+01-0.111385D-02-0.122829D-02-0.298296D-02 21 22 23 24 25 1-0.122829D-02-0.698824D+01-0.191915D+01-0.161596D-03-0.302815D-02 2-0.298296D-02-0.191915D+01-0.608440D+01-0.661772D-03-0.123008D-02 3-0.182060D+02-0.161596D-03-0.661772D-03 0.222328D+01-0.596760D+01 26 27 28 29 30 1-0.123008D-02-0.596760D+01 0.512516D+01 0.405676D+01-0.240788D-03 2-0.237894D-02-0.857370D+01 0.405676D+01 0.547424D+01 0.240991D-03 3-0.857370D+01-0.262134D-02-0.240788D-03 0.240991D-03-0.156479D+01 31 32 33 34 35 1 0.508980D+01-0.245668D+01 0.135166D-03 0.996895D-03-0.100002D-03 2-0.245668D+01 0.605913D+01-0.117618D-02-0.100002D-03 0.684513D-03 3 0.135166D-03-0.117618D-02-0.936578D+01 0.105050D+02 0.350490D+01 36 37 38 39 40 1 0.105050D+02 0.910951D+01-0.455412D+01 0.305819D-03-0.376843D+01 2 0.350490D+01-0.455412D+01 0.295309D+01-0.691897D-05 0.361020D+01 3 0.187653D-02 0.305819D-03-0.691897D-05 0.168080D+01-0.854221D-04 41 42 43 44 45 1 0.361020D+01-0.854221D-04 0.965373D-04-0.449696D-03-0.132191D+01 2-0.374462D+01 0.166442D-03-0.449696D-03-0.117168D-03-0.421981D+00 3 0.166442D-03 0.486446D-01-0.132191D+01-0.421981D+00 0.546366D-03 46 47 48 49 50 1-0.510826D+01 0.405909D+01-0.247204D-03 0.510722D+01 0.247531D+01 2 0.405909D+01-0.546484D+01 0.225442D-03 0.247531D+01 0.607483D+01 3-0.247204D-03 0.225442D-03 0.159152D+01-0.651565D-03-0.864188D-03 51 52 53 54 55 1-0.651565D-03 0.134601D-02-0.727872D-04-0.105025D+02-0.909120D+01 2-0.864188D-03-0.727872D-04 0.528319D-03 0.349412D+01-0.455589D+01 3-0.934856D+01-0.105025D+02 0.349412D+01 0.210048D-02 0.642593D-03 56 57 58 59 60 1-0.455589D+01 0.642593D-03-0.377107D+01-0.361554D+01 0.352666D-03 2-0.295910D+01 0.146093D-03-0.361554D+01-0.375764D+01 0.344604D-03 3 0.146093D-03-0.168035D+01 0.352666D-03 0.344604D-03 0.456725D-01 61 62 63 64 65 1 0.120838D-02 0.697671D-03 0.132421D+01-0.289112D-01-0.543265D+01 2 0.697671D-03 0.532148D-03-0.417736D+00-0.543265D+01-0.175106D-01 3 0.132421D+01-0.417736D+00 0.643439D-03 0.357096D-03-0.413589D-03 66 67 68 69 70 1 0.357096D-03 0.109151D+02-0.468360D-02 0.436153D-03-0.117284D-02 2-0.413589D-03-0.468360D-02 0.638051D+01 0.101632D-02 0.104539D-04 3-0.166016D-01 0.436153D-03 0.101632D-02 0.641847D+01-0.882959D-02 71 72 73 74 75 1 0.104539D-04-0.882959D-02 0.977291D+01 0.392688D+01 0.374673D-03 2-0.130803D-02 0.631153D+01 0.392688D+01 0.209189D+01 0.208549D-03 3 0.631153D+01-0.189610D-02 0.374673D-03 0.208549D-03 0.151981D+01 76 77 78 79 80 1 0.390040D+01 0.308488D+01 0.152109D-03 0.389955D-03 0.847411D-04 2 0.308488D+01 0.260711D+01-0.172561D-03 0.847411D-04 0.448206D-03 3 0.152109D-03-0.172561D-03-0.177914D+01-0.111958D+01 0.730388D+00 81 82 83 84 85 1-0.111958D+01-0.978698D+01 0.392194D+01 0.187084D-03 0.389655D+01 2 0.730388D+00 0.392194D+01-0.208555D+01-0.138506D-03-0.307865D+01 3 0.886905D-04 0.187084D-03-0.138506D-03-0.151739D+01-0.147092D-03 86 87 88 89 90 1-0.307865D+01-0.147092D-03 0.233956D-03 0.989972D-04 0.111692D+01 2 0.259777D+01-0.166507D-03 0.989972D-04 0.340629D-03 0.731754D+00 3-0.166507D-03-0.178068D+01 0.111692D+01 0.731754D+00 0.150080D-04 91 92 93 94 95 1-0.193243D-02 0.119715D+01 0.310615D-04-0.139421D+00-0.681704D-02 2 0.119715D+01-0.600027D-02 0.000000D+00-0.681704D-02 0.120946D+02 3 0.310615D-04 0.000000D+00-0.439832D-03-0.189663D-04 0.124607D-03 96 97 98 99 1-0.189663D-04-0.103514D-03-0.399385D-05 0.155859D-02 2 0.124607D-03-0.399385D-05 0.303369D-03 0.185159D+00 3 0.788749D+00 0.155859D-02 0.185159D+00 0.547956D-04 Leave Link 106 at Tue Jul 29 04:09:35 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l716.exe) Dipole =-6.03371761D-04 1.05355245D+00 4.33188683D-05 Polarizability= 6.71967391D+01 2.14440085D-03 6.20856097D+01 -1.62111154D-05 1.07058850D-04 2.30246537D+01 Full mass-weighted force constant matrix: Low frequencies --- -11.8994 0.0005 0.0010 0.0011 11.3514 14.2349 Low frequencies --- 387.8505 428.2216 615.7699 Diagonal vibrational polarizability: 0.6931074 0.9833940 6.1839320 Diagonal vibrational hyperpolarizability: -0.0002148 7.0193076 0.0049958 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 -- 387.8503 428.2215 615.7699 Red. masses -- 2.4851 3.6531 7.2641 Frc consts -- 0.2202 0.3947 1.6228 IR Inten -- 0.0000 4.0265 2.8745 Raman Activ -- 0.0285 0.6520 5.7074 Depolar (P) -- 0.7500 0.7500 0.7453 Depolar (U) -- 0.8571 0.8571 0.8541 RamAct Fr= 1-- 0.0285 0.6520 5.7074 Dep-P Fr= 1-- 0.7500 0.7500 0.7453 Dep-U Fr= 1-- 0.8571 0.8571 0.8541 RamAct Fr= 2-- 0.0421 0.7272 5.9003 Dep-P Fr= 2-- 0.7500 0.7500 0.7430 Dep-U Fr= 2-- 0.8571 0.8571 0.8525 RamAct Fr= 3-- 0.0528 0.7778 6.0008 Dep-P Fr= 3-- 0.7500 0.7500 0.7412 Dep-U Fr= 3-- 0.8571 0.8571 0.8514 RamAct Fr= 4-- 0.0741 0.8647 6.1307 Dep-P Fr= 4-- 0.7500 0.7500 0.7378 Dep-U Fr= 4-- 0.8571 0.8571 0.8491 RamAct Fr= 5-- 0.2323 1.3001 6.3645 Dep-P Fr= 5-- 0.7500 0.7500 0.7216 Dep-U Fr= 5-- 0.8571 0.8571 0.8383 RamAct Fr= 6-- 0.6366 2.0111 6.5177 Dep-P Fr= 6-- 0.7500 0.7500 0.7220 Dep-U Fr= 6-- 0.8571 0.8571 0.8385 RamAct Fr= 7-- 3.0614 4.7404 14.3035 Dep-P Fr= 7-- 0.7500 0.7500 0.6887 Dep-U Fr= 7-- 0.8571 0.8571 0.8157 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 -0.33 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 -- 669.0774 736.0426 778.6590 Red. masses -- 6.4230 1.3749 2.1515 Frc consts -- 1.6941 0.4389 0.7686 IR Inten -- 0.7101 88.7236 26.5013 Raman Activ -- 7.9560 0.0997 0.3957 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 RamAct Fr= 1-- 7.9560 0.0997 0.3957 Dep-P Fr= 1-- 0.7500 0.7500 0.7500 Dep-U Fr= 1-- 0.8571 0.8571 0.8571 RamAct Fr= 2-- 8.4851 0.1343 0.4413 Dep-P Fr= 2-- 0.7500 0.7500 0.7500 Dep-U Fr= 2-- 0.8571 0.8571 0.8571 RamAct Fr= 3-- 8.8136 0.1592 0.4764 Dep-P Fr= 3-- 0.7500 0.7500 0.7500 Dep-U Fr= 3-- 0.8571 0.8571 0.8571 RamAct Fr= 4-- 9.3317 0.2043 0.5450 Dep-P Fr= 4-- 0.7500 0.7500 0.7500 Dep-U Fr= 4-- 0.8571 0.8571 0.8571 RamAct Fr= 5-- 11.2760 0.4577 1.0301 Dep-P Fr= 5-- 0.7500 0.7500 0.7500 Dep-U Fr= 5-- 0.8571 0.8571 0.8571 RamAct Fr= 6-- 13.1288 0.9149 2.2096 Dep-P Fr= 6-- 0.7500 0.7500 0.7500 Dep-U Fr= 6-- 0.8571 0.8571 0.8571 RamAct Fr= 7-- 15.8439 2.8128 8.9489 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 -0.65 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 -- 919.1852 966.5583 988.8336 Red. masses -- 1.2471 1.3486 6.6355 Frc consts -- 0.6208 0.7423 3.8227 IR Inten -- 0.0000 0.3016 3.9477 Raman Activ -- 0.0167 0.0354 33.4914 Depolar (P) -- 0.7500 0.7500 0.1131 Depolar (U) -- 0.8571 0.8571 0.2032 RamAct Fr= 1-- 0.0167 0.0354 33.4914 Dep-P Fr= 1-- 0.7500 0.7500 0.1131 Dep-U Fr= 1-- 0.8571 0.8571 0.2032 RamAct Fr= 2-- 0.0033 0.1030 37.5892 Dep-P Fr= 2-- 0.7500 0.7500 0.1135 Dep-U Fr= 2-- 0.8571 0.8571 0.2038 RamAct Fr= 3-- 0.0318 0.1620 40.2483 Dep-P Fr= 3-- 0.7500 0.7500 0.1138 Dep-U Fr= 3-- 0.8571 0.8571 0.2044 RamAct Fr= 4-- 0.1430 0.2797 44.6000 Dep-P Fr= 4-- 0.7500 0.7500 0.1145 Dep-U Fr= 4-- 0.8571 0.8571 0.2055 RamAct Fr= 5-- 1.5804 0.9563 62.1213 Dep-P Fr= 5-- 0.7500 0.7500 0.1202 Dep-U Fr= 5-- 0.8571 0.8571 0.2145 RamAct Fr= 6-- 5.8038 1.8960 79.3357 Dep-P Fr= 6-- 0.7500 0.7500 0.1347 Dep-U Fr= 6-- 0.8571 0.8571 0.2374 RamAct Fr= 7-- 30.6556 4.0293 103.6695 Dep-P Fr= 7-- 0.7500 0.7500 0.2331 Dep-U Fr= 7-- 0.8571 0.8571 0.3780 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 -0.01 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.10 0.13 -0.01 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 -0.56 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 0.14 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 -- 1017.6735 1041.7892 1048.6695 Red. masses -- 1.4899 4.2779 1.3491 Frc consts -- 0.9091 2.7355 0.8741 IR Inten -- 0.0000 6.9565 0.0338 Raman Activ -- 0.8638 24.5871 0.0356 Depolar (P) -- 0.7500 0.1344 0.7500 Depolar (U) -- 0.8571 0.2369 0.8571 RamAct Fr= 1-- 0.8638 24.5871 0.0356 Dep-P Fr= 1-- 0.7500 0.1344 0.7500 Dep-U Fr= 1-- 0.8571 0.2369 0.8571 RamAct Fr= 2-- 0.8782 27.9067 0.0389 Dep-P Fr= 2-- 0.7500 0.1333 0.7500 Dep-U Fr= 2-- 0.8571 0.2352 0.8571 RamAct Fr= 3-- 0.8821 30.0711 0.0405 Dep-P Fr= 3-- 0.7500 0.1324 0.7500 Dep-U Fr= 3-- 0.8571 0.2338 0.8571 RamAct Fr= 4-- 0.8799 33.6324 0.0420 Dep-P Fr= 4-- 0.7500 0.1305 0.7500 Dep-U Fr= 4-- 0.8571 0.2309 0.8571 RamAct Fr= 5-- 0.7752 48.3993 0.0324 Dep-P Fr= 5-- 0.7500 0.1164 0.7500 Dep-U Fr= 5-- 0.8571 0.2084 0.8571 RamAct Fr= 6-- 0.5294 65.1083 0.0043 Dep-P Fr= 6-- 0.7500 0.0839 0.7498 Dep-U Fr= 6-- 0.8571 0.1548 0.8570 RamAct Fr= 7-- 0.0287 126.7372 0.2091 Dep-P Fr= 7-- 0.7500 0.0019 0.7500 Dep-U Fr= 7-- 0.8571 0.0038 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 0.43 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 -0.19 0.21 0.00 0.00 0.00 -0.48 10 1 0.00 0.00 0.43 0.19 0.22 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 -- 1077.4706 1090.1085 1194.5358 Red. masses -- 1.8482 1.9836 1.0930 Frc consts -- 1.2642 1.3888 0.9189 IR Inten -- 0.2605 5.1337 1.1418 Raman Activ -- 0.3137 0.5876 3.0571 Depolar (P) -- 0.7498 0.5621 0.7500 Depolar (U) -- 0.8570 0.7197 0.8571 RamAct Fr= 1-- 0.3137 0.5876 3.0571 Dep-P Fr= 1-- 0.7498 0.5621 0.7500 Dep-U Fr= 1-- 0.8570 0.7197 0.8571 RamAct Fr= 2-- 0.3372 0.6217 2.9499 Dep-P Fr= 2-- 0.7498 0.5352 0.7500 Dep-U Fr= 2-- 0.8570 0.6972 0.8571 RamAct Fr= 3-- 0.3530 0.6449 2.8805 Dep-P Fr= 3-- 0.7498 0.5181 0.7500 Dep-U Fr= 3-- 0.8570 0.6826 0.8571 RamAct Fr= 4-- 0.3798 0.6852 2.7683 Dep-P Fr= 4-- 0.7498 0.4910 0.7500 Dep-U Fr= 4-- 0.8570 0.6586 0.8571 RamAct Fr= 5-- 0.4994 0.8961 2.3453 Dep-P Fr= 5-- 0.7497 0.3868 0.7500 Dep-U Fr= 5-- 0.8570 0.5578 0.8571 RamAct Fr= 6-- 0.6382 1.3157 1.9761 Dep-P Fr= 6-- 0.7497 0.2873 0.7500 Dep-U Fr= 6-- 0.8569 0.4463 0.8571 RamAct Fr= 7-- 0.8749 5.0511 1.5259 Dep-P Fr= 7-- 0.7493 0.2152 0.7499 Dep-U Fr= 7-- 0.8567 0.3542 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 0.40 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 0.37 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 -- 1249.0099 1307.3822 1394.2819 Red. masses -- 1.2770 9.4443 1.1963 Frc consts -- 1.1738 9.5109 1.3702 IR Inten -- 2.3495 0.0467 0.0029 Raman Activ -- 8.9556 2.2448 0.5223 Depolar (P) -- 0.6931 0.7499 0.7500 Depolar (U) -- 0.8188 0.8571 0.8571 RamAct Fr= 1-- 8.9556 2.2448 0.5223 Dep-P Fr= 1-- 0.6931 0.7499 0.7500 Dep-U Fr= 1-- 0.8188 0.8571 0.8571 RamAct Fr= 2-- 9.1488 2.3340 0.4936 Dep-P Fr= 2-- 0.6915 0.7499 0.7500 Dep-U Fr= 2-- 0.8176 0.8571 0.8571 RamAct Fr= 3-- 9.2750 2.3849 0.4755 Dep-P Fr= 3-- 0.6902 0.7499 0.7500 Dep-U Fr= 3-- 0.8167 0.8571 0.8571 RamAct Fr= 4-- 9.4880 2.4591 0.4469 Dep-P Fr= 4-- 0.6875 0.7499 0.7500 Dep-U Fr= 4-- 0.8148 0.8571 0.8571 RamAct Fr= 5-- 10.6061 2.6898 0.3455 Dep-P Fr= 5-- 0.6628 0.7499 0.7500 Dep-U Fr= 5-- 0.7972 0.8571 0.8571 RamAct Fr= 6-- 13.3056 2.8759 0.2642 Dep-P Fr= 6-- 0.5901 0.7499 0.7500 Dep-U Fr= 6-- 0.7422 0.8570 0.8571 RamAct Fr= 7-- 49.5305 3.1460 0.1742 Dep-P Fr= 7-- 0.3847 0.7498 0.7500 Dep-U Fr= 7-- 0.5557 0.8570 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 -0.05 -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 -0.16 0.00 0.14 -0.26 0.00 10 1 -0.18 -0.38 0.00 0.08 0.16 0.00 0.14 0.27 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 -- 1469.5138 1498.6925 1613.5130 Red. masses -- 1.9851 1.7765 5.0734 Frc consts -- 2.5256 2.3509 7.7821 IR Inten -- 31.9760 8.8853 16.8715 Raman Activ -- 0.0595 2.9146 12.4520 Depolar (P) -- 0.7500 0.6631 0.6663 Depolar (U) -- 0.8571 0.7974 0.7997 RamAct Fr= 1-- 0.0595 2.9146 12.4520 Dep-P Fr= 1-- 0.7500 0.6631 0.6663 Dep-U Fr= 1-- 0.8571 0.7974 0.7997 RamAct Fr= 2-- 0.0965 3.0894 12.7122 Dep-P Fr= 2-- 0.7500 0.6571 0.6529 Dep-U Fr= 2-- 0.8571 0.7930 0.7900 RamAct Fr= 3-- 0.1245 3.1990 12.8370 Dep-P Fr= 3-- 0.7500 0.6537 0.6441 Dep-U Fr= 3-- 0.8571 0.7906 0.7835 RamAct Fr= 4-- 0.1765 3.3740 12.9846 Dep-P Fr= 4-- 0.7500 0.6493 0.6296 Dep-U Fr= 4-- 0.8571 0.7874 0.7727 RamAct Fr= 5-- 0.4571 4.0758 13.1884 Dep-P Fr= 5-- 0.7500 0.6440 0.5771 Dep-U Fr= 5-- 0.8571 0.7835 0.7319 RamAct Fr= 6-- 0.8403 4.8977 13.3140 Dep-P Fr= 6-- 0.7500 0.6617 0.5593 Dep-U Fr= 6-- 0.8571 0.7964 0.7174 RamAct Fr= 7-- 1.5643 7.2313 17.8912 Dep-P Fr= 7-- 0.7500 0.7308 0.7168 Dep-U Fr= 7-- 0.8571 0.8444 0.8350 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 0.01 -0.09 0.00 2 6 -0.06 0.09 0.00 0.10 0.09 0.00 0.05 0.25 0.00 3 6 -0.06 -0.09 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 0.10 -0.30 0.00 5 1 -0.29 -0.24 0.00 -0.27 -0.48 0.00 -0.26 -0.19 0.00 6 6 0.01 0.14 0.00 0.09 0.06 0.00 -0.08 -0.30 0.00 7 1 -0.29 0.24 0.00 0.27 -0.48 0.00 0.27 -0.20 0.00 8 6 0.08 0.00 0.00 0.00 -0.07 0.00 -0.01 0.17 0.00 9 1 -0.25 0.31 0.00 0.13 -0.37 0.00 -0.26 0.35 0.00 10 1 -0.25 -0.31 0.00 -0.13 -0.37 0.00 0.27 0.33 0.00 11 1 -0.56 0.00 0.00 0.00 -0.09 0.00 0.02 0.20 0.00 22 23 24 A A A Frequencies -- 1615.4894 3198.4166 3200.6625 Red. masses -- 5.5879 1.0872 1.0877 Frc consts -- 8.5922 6.5530 6.5653 IR Inten -- 5.3850 0.2382 14.4182 Raman Activ -- 10.5262 34.2283 101.3725 Depolar (P) -- 0.7499 0.3851 0.7500 Depolar (U) -- 0.8571 0.5561 0.8571 RamAct Fr= 1-- 10.5262 34.2283 101.3725 Dep-P Fr= 1-- 0.7499 0.3851 0.7500 Dep-U Fr= 1-- 0.8571 0.5561 0.8571 RamAct Fr= 2-- 11.4815 35.6606 106.8732 Dep-P Fr= 2-- 0.7499 0.3902 0.7500 Dep-U Fr= 2-- 0.8571 0.5614 0.8571 RamAct Fr= 3-- 12.0883 36.4921 110.0830 Dep-P Fr= 3-- 0.7499 0.3934 0.7500 Dep-U Fr= 3-- 0.8571 0.5646 0.8571 RamAct Fr= 4-- 13.0646 37.7184 114.8254 Dep-P Fr= 4-- 0.7499 0.3983 0.7500 Dep-U Fr= 4-- 0.8570 0.5697 0.8571 RamAct Fr= 5-- 16.8871 41.4876 129.2852 Dep-P Fr= 5-- 0.7498 0.4176 0.7500 Dep-U Fr= 5-- 0.8570 0.5891 0.8571 RamAct Fr= 6-- 20.6451 44.0215 138.8365 Dep-P Fr= 6-- 0.7498 0.4414 0.7500 Dep-U Fr= 6-- 0.8570 0.6124 0.8571 RamAct Fr= 7-- 26.1241 46.1408 147.5054 Dep-P Fr= 7-- 0.7500 0.5314 0.7500 Dep-U Fr= 7-- 0.8571 0.6940 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 -0.17 0.09 0.00 -0.03 -0.02 0.00 -0.05 -0.03 0.00 4 6 0.22 -0.07 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 5 1 0.07 0.28 0.00 -0.37 0.24 0.00 0.52 -0.34 0.00 6 6 0.22 0.09 0.00 0.03 -0.02 0.00 0.03 -0.01 0.00 7 1 0.06 -0.26 0.00 0.31 0.20 0.00 0.54 0.35 0.00 8 6 -0.41 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 9 1 0.10 0.21 0.00 0.39 0.21 0.00 -0.25 -0.13 0.00 10 1 0.09 -0.23 0.00 -0.37 0.20 0.00 -0.29 0.15 0.00 11 1 0.57 -0.01 0.00 0.00 -0.53 0.00 0.00 -0.04 0.00 25 26 27 A A A Frequencies -- 3210.6941 3227.6197 3240.7031 Red. masses -- 1.0941 1.0965 1.1026 Frc consts -- 6.6450 6.7302 6.8226 IR Inten -- 15.8670 50.3897 7.2432 Raman Activ -- 66.4281 7.8238 294.0800 Depolar (P) -- 0.4930 0.7490 0.0987 Depolar (U) -- 0.6604 0.8565 0.1797 RamAct Fr= 1-- 66.4281 7.8238 294.0800 Dep-P Fr= 1-- 0.4930 0.7490 0.0987 Dep-U Fr= 1-- 0.6604 0.8565 0.1797 RamAct Fr= 2-- 70.0718 8.1326 301.5217 Dep-P Fr= 2-- 0.4958 0.7490 0.0985 Dep-U Fr= 2-- 0.6629 0.8565 0.1794 RamAct Fr= 3-- 72.2633 8.3077 305.5207 Dep-P Fr= 3-- 0.4974 0.7490 0.0984 Dep-U Fr= 3-- 0.6644 0.8565 0.1791 RamAct Fr= 4-- 75.6149 8.5593 310.9595 Dep-P Fr= 4-- 0.4998 0.7490 0.0981 Dep-U Fr= 4-- 0.6665 0.8565 0.1786 RamAct Fr= 5-- 87.1688 9.2751 323.8629 Dep-P Fr= 5-- 0.5070 0.7490 0.0967 Dep-U Fr= 5-- 0.6728 0.8565 0.1764 RamAct Fr= 6-- 96.9205 9.7038 328.5103 Dep-P Fr= 6-- 0.5120 0.7490 0.0960 Dep-U Fr= 6-- 0.6773 0.8565 0.1752 RamAct Fr= 7-- 109.3750 10.0560 324.3017 Dep-P Fr= 7-- 0.5223 0.7491 0.1058 Dep-U Fr= 7-- 0.6862 0.8566 0.1913 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 0.02 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 -0.05 -0.02 0.00 5 1 0.42 -0.27 0.00 -0.25 0.17 0.00 0.22 -0.15 0.00 6 6 0.00 -0.01 0.00 0.05 -0.03 0.00 0.05 -0.02 0.00 7 1 -0.44 -0.29 0.00 -0.26 -0.17 0.00 -0.22 -0.15 0.00 8 6 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 9 1 0.06 0.04 0.00 -0.56 -0.30 0.00 0.49 0.26 0.00 10 1 -0.04 0.03 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 0.49 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 -- 306.63726 315.59721 622.23447 X -0.00123 1.00000 0.00000 Y 1.00000 0.00123 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28246 0.27444 0.13920 Rotational constants (GHZ): 5.88559 5.71850 2.90042 Zero-point vibrational energy 234386.9 (Joules/Mol) 56.01980 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 558.03 616.11 885.95 962.65 1059.00 (Kelvin) 1120.32 1322.50 1390.66 1422.71 1464.20 1498.90 1508.80 1550.24 1568.42 1718.67 1797.04 1881.03 2006.06 2114.30 2156.28 2321.48 2324.33 4601.80 4605.03 4619.47 4643.82 4662.64 Zero-point correction= 0.089273 (Hartree/Particle) Thermal correction to Energy= 0.093517 Thermal correction to Enthalpy= 0.094461 Thermal correction to Gibbs Free Energy= 0.061856 Sum of electronic and zero-point Energies= -248.150148 Sum of electronic and thermal Energies= -248.145904 Sum of electronic and thermal Enthalpies= -248.144960 Sum of electronic and thermal Free Energies= -248.177565 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.683 15.984 68.622 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.017 Rotational 0.889 2.981 25.602 Vibrational 56.905 10.022 4.004 Vibration 1 0.756 1.496 1.008 Vibration 2 0.790 1.409 0.864 Vibration 3 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.353242D-28 -28.451928 -65.512985 Total V=0 0.408157D+13 12.610827 29.037502 Vib (Bot) 0.145588D-40 -40.836874 -94.030378 Vib (Bot) 1 0.463599D+00 -0.333858 -0.768736 Vib (Bot) 2 0.407453D+00 -0.389922 -0.897829 Vib (Bot) 3 0.238552D+00 -0.622417 -1.433168 Vib (V=0) 0.168221D+01 0.225881 0.520110 Vib (V=0) 1 0.118185D+01 0.072563 0.167084 Vib (V=0) 2 0.114499D+01 0.058803 0.135400 Vib (V=0) 3 0.105399D+01 0.022837 0.052585 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276213D+08 7.441244 17.134097 Rotational 0.878420D+05 4.943702 11.383296 pyr 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 97 9 0 4 9 97441861 7 3 6 1 28 18118 54 90 4 7 9 5 07928979 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 pyr 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 97 9 0 4 9 97441861 7 3 6 1 28 18118 54 90 4 7 9 5 07928979 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 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.640743D+00 2 0.253647D-02 0.995006D-01 3 0.147594D-02 -0.533213D-04 0.371090D+00 4 -0.277251D+00 -0.944452D-03 -0.915673D-01 0.730977D+00 5 -0.946904D-03 -0.712735D-01 -0.408499D-03 0.268521D-02 0.162322D+00 6 -0.803698D-01 -0.353423D-03 -0.164366D+00 -0.650564D-01 -0.413149D-03 7 -0.278421D+00 -0.992092D-03 0.902917D-01 -0.899757D-01 -0.446536D-03 8 -0.988526D-03 -0.713194D-01 0.443601D-03 -0.449388D-03 0.566533D-02 9 0.790840D-01 0.394934D-03 -0.162686D+00 0.168716D-01 0.680779D-04 10 0.274504D-01 0.198371D-04 -0.377777D-01 -0.133650D+00 -0.270937D-03 11 0.322861D-04 0.248542D-01 -0.164804D-03 -0.285717D-03 -0.746311D-01 12 -0.915594D-01 -0.418951D-03 -0.301287D-01 0.335621D-01 0.205616D-03 13 -0.308051D-01 -0.128260D-03 0.894611D-02 -0.248862D+00 -0.100261D-02 14 -0.120110D-03 -0.399792D-02 0.387097D-04 -0.100558D-02 -0.420311D-01 15 -0.226681D-01 -0.109913D-03 0.111396D-01 0.137525D+00 0.670455D-03 16 0.262534D-01 0.000000D+00 0.382917D-01 -0.172488D-01 -0.249285D-04 17 -0.136378D-04 0.248457D-01 0.191895D-03 -0.217882D-04 -0.108615D-01 18 0.920742D-01 0.440955D-03 -0.289204D-01 -0.400757D-01 -0.177792D-03 19 -0.309288D-01 -0.123102D-03 -0.934027D-02 -0.166926D-02 -0.577718D-04 20 -0.132161D-03 -0.399115D-02 -0.472605D-04 -0.592426D-04 0.106426D-01 21 0.222867D-01 0.100182D-03 0.112559D-01 0.486139D-02 0.253949D-04 22 -0.800372D-01 -0.323653D-03 -0.387243D-03 0.396192D-01 0.121951D-03 23 -0.323635D-03 -0.109298D-01 -0.545795D-05 0.131531D-03 0.101738D-01 24 -0.390801D-03 -0.531982D-05 0.407472D-02 0.350710D-01 0.173195D-03 25 0.188572D-02 -0.300534D-04 0.450490D-03 0.217430D-02 0.000000D+00 26 -0.293415D-04 0.819300D-02 0.503449D-05 0.761521D-05 0.178818D-02 27 -0.306515D-03 0.129632D-05 -0.611641D-02 -0.314857D-01 -0.146357D-03 28 0.188707D-02 -0.292390D-04 -0.376527D-03 0.683401D-03 0.523041D-05 29 -0.298981D-04 0.819696D-02 0.141418D-05 0.532795D-05 -0.384539D-03 30 0.380664D-03 0.453539D-05 -0.611396D-02 -0.232014D-02 -0.106818D-04 31 -0.776794D-03 0.154911D-04 -0.678937D-05 -0.479649D-02 -0.634408D-04 32 0.154520D-04 -0.407880D-02 -0.131167D-05 -0.635131D-04 0.859007D-02 33 -0.688389D-05 0.000000D+00 0.770780D-03 0.261372D-02 0.137413D-04 6 7 8 9 10 6 0.676606D+00 7 -0.181947D-01 0.729378D+00 8 -0.960024D-04 0.262847D-02 0.162314D+00 9 0.534783D-01 0.658590D-01 0.191839D-03 0.678261D+00 10 -0.298706D-01 -0.178465D-01 -0.379515D-04 0.248222D-01 0.744274D+00 11 -0.936677D-04 -0.408736D-04 -0.108633D-01 0.125744D-03 0.283215D-02 12 -0.327650D+00 0.404227D-01 0.198924D-03 -0.554608D-01 0.382154D-01 13 0.134015D+00 -0.159921D-02 -0.568694D-04 -0.190563D-02 0.461594D-02 14 0.655110D-03 -0.560687D-04 0.106491D-01 -0.680833D-05 -0.165318D-04 15 -0.148683D+00 -0.487604D-02 -0.203690D-04 0.130883D-03 0.272825D-01 16 -0.244683D-01 -0.133603D+00 -0.281936D-03 0.316757D-01 -0.535410D-01 17 -0.105367D-03 -0.267848D-03 -0.746029D-01 0.195364D-03 -0.282169D-03 18 -0.560625D-01 -0.317667D-01 -0.989394D-04 -0.328112D+00 -0.163655D-01 19 0.189053D-02 -0.246381D+00 -0.916382D-03 -0.135009D+00 0.391172D-04 20 0.113075D-04 -0.911562D-03 -0.420169D-01 -0.597779D-03 0.290718D-05 21 0.192513D-03 -0.138528D+00 -0.616903D-03 -0.151286D+00 0.117327D-02 22 0.745476D-01 0.406132D-01 0.158061D-03 -0.739317D-01 -0.290572D+00 23 0.356154D-03 0.148598D-03 0.101769D-01 -0.339311D-03 -0.106965D-02 24 -0.271337D-01 -0.344506D-01 -0.151853D-03 -0.281493D-01 0.124211D+00 25 0.622756D-02 0.652090D-03 0.465301D-05 0.989379D-03 -0.282544D+00 26 0.309750D-04 0.465229D-05 -0.385207D-03 0.505728D-05 -0.112260D-02 27 -0.645187D-02 0.233651D-02 0.111601D-04 -0.111533D-02 -0.122010D+00 28 -0.972358D-03 0.193464D-02 0.163561D-05 -0.614670D-02 -0.241741D-02 29 -0.416810D-05 -0.491921D-05 0.179602D-02 -0.279369D-04 -0.492582D-04 30 -0.114779D-02 0.315755D-01 0.149508D-03 -0.623277D-02 -0.383598D-02 31 0.225180D-02 -0.475145D-02 -0.617626D-04 -0.230873D-02 0.419263D-02 32 0.122315D-04 -0.618161D-04 0.858675D-02 -0.918013D-05 -0.580244D-05 33 0.121796D-02 -0.266942D-02 -0.109663D-04 0.117216D-02 -0.584398D-02 11 12 13 14 15 11 0.141606D+00 12 0.765229D-04 0.678324D+00 13 -0.102489D-04 -0.631548D-02 0.275484D+00 14 0.700593D-02 -0.267072D-04 0.120003D-02 0.267757D-01 15 0.132386D-03 -0.995523D-02 -0.134796D+00 -0.662161D-03 0.152613D+00 16 -0.286838D-03 0.152614D-01 0.517187D-04 0.307729D-05 -0.117080D-02 17 0.717326D-02 0.600469D-04 0.310774D-05 -0.598244D-03 -0.554013D-05 18 -0.883085D-04 0.655043D-01 -0.325365D-03 -0.134085D-05 -0.307857D-03 19 0.284458D-05 0.328962D-03 -0.767555D-03 -0.585813D-05 -0.528892D-03 20 -0.597771D-03 0.164069D-05 -0.608527D-05 0.503670D-03 -0.247943D-05 21 0.546917D-05 -0.294399D-03 0.517663D-03 0.249032D-05 0.409811D-03 22 -0.106037D-02 0.669969D-01 0.117135D-02 -0.270471D-04 -0.154921D-02 23 -0.686136D-01 0.339588D-03 -0.271862D-04 0.698938D-02 -0.490509D-05 24 0.607562D-03 -0.184695D+00 -0.131741D-02 -0.394749D-05 -0.512164D-02 25 -0.112211D-02 -0.122534D+00 0.654159D-03 0.177598D-04 -0.633320D-03 26 -0.398351D-01 -0.562222D-03 0.174144D-04 -0.307728D-02 -0.372974D-05 27 -0.559763D-03 -0.124845D+00 0.980844D-03 0.399956D-05 0.336350D-03 28 -0.489991D-04 -0.358222D-02 -0.621215D-04 0.865771D-05 0.115958D-03 29 0.826585D-02 -0.148419D-04 0.873821D-05 -0.192939D-02 0.000000D+00 30 -0.162419D-04 -0.105287D-02 0.273516D-03 0.000000D+00 0.130553D-03 31 -0.121165D-04 0.292033D-01 0.118946D-03 0.167152D-05 0.129847D-02 32 0.563543D-02 0.140385D-03 0.197155D-05 -0.289886D-03 0.617129D-05 33 -0.248985D-04 -0.974674D-02 -0.729892D-04 0.000000D+00 -0.692370D-03 16 17 18 19 20 16 0.744888D+00 17 0.282409D-02 0.141594D+00 18 -0.375634D-01 -0.281422D-03 0.678021D+00 19 0.481359D-02 -0.109450D-04 0.645827D-02 0.273020D+00 20 -0.507210D-05 0.700598D-02 0.322116D-04 0.111040D-02 0.267601D-01 21 -0.271425D-01 -0.121812D-03 -0.101386D-01 0.135997D+00 0.600103D-03 22 -0.288779D+00 -0.101231D-02 -0.679550D-01 0.114440D-02 -0.275976D-04 23 -0.100299D-02 -0.686088D-01 -0.293135D-03 -0.273110D-04 0.699288D-02 24 -0.125167D+00 -0.561366D-03 -0.186459D+00 0.137604D-02 0.865103D-05 25 -0.248649D-02 -0.515898D-04 0.356862D-02 -0.585148D-04 0.888450D-05 26 -0.510780D-04 0.826915D-02 0.187252D-04 0.873294D-05 -0.192875D-02 27 0.382218D-02 0.195918D-04 -0.985138D-03 -0.274945D-03 -0.166810D-05 28 -0.284755D+00 -0.116639D-02 0.121024D+00 0.658018D-03 0.173023D-04 29 -0.116673D-02 -0.398512D-01 0.581669D-03 0.174485D-04 -0.308117D-02 30 0.120487D+00 0.578099D-03 -0.122577D+00 -0.978179D-03 -0.520701D-05 31 0.440594D-02 0.000000D+00 -0.290738D-01 0.130444D-03 0.222099D-05 32 -0.663934D-05 0.563405D-02 -0.132623D-03 0.193843D-05 -0.289453D-03 33 0.597453D-02 0.305117D-04 -0.996290D-02 0.807107D-04 0.000000D+00 21 22 23 24 25 21 0.155197D+00 22 0.160700D-02 0.666972D+00 23 0.100352D-04 0.242843D-02 0.149066D+00 24 -0.509237D-02 -0.426773D-03 -0.124086D-03 0.758947D+00 25 -0.117705D-03 -0.157114D-01 -0.886210D-04 -0.169733D-01 0.295532D+00 26 -0.105288D-05 -0.954825D-04 0.384766D-02 -0.814459D-04 0.124226D-02 27 0.126861D-03 0.178667D-01 0.828383D-04 0.104701D-01 0.128968D+00 28 0.635603D-03 -0.156983D-01 -0.949260D-04 0.167295D-01 -0.825836D-03 29 0.211107D-05 -0.876083D-04 0.384613D-02 0.765387D-04 -0.495307D-05 30 0.332918D-03 -0.181051D-01 -0.858075D-04 0.104606D-01 -0.597905D-03 31 -0.129039D-02 -0.587224D-01 -0.742387D-04 0.133894D-02 0.728198D-03 32 -0.601760D-05 -0.743731D-04 -0.429408D-01 0.620721D-04 0.230273D-04 33 -0.703457D-03 0.133682D-02 0.640875D-04 -0.347302D+00 0.652302D-03 26 27 28 29 30 26 0.270351D-01 27 0.589436D-03 0.127222D+00 28 -0.529968D-05 0.586776D-03 0.297865D+00 29 0.268403D-03 0.265107D-05 0.128901D-02 0.270459D-01 30 -0.290081D-05 0.385965D-03 -0.127360D+00 -0.613503D-03 0.124844D+00 31 0.231186D-04 -0.483088D-03 0.729979D-03 0.228428D-04 0.480920D-03 32 -0.417515D-02 -0.318490D-05 0.230186D-04 -0.417302D-02 0.130345D-05 33 0.212395D-05 0.972353D-03 -0.654177D-03 -0.402038D-05 0.970727D-03 31 32 33 31 0.587410D-01 32 0.146736D-03 0.275009D-01 33 -0.141064D-02 -0.698459D-04 0.363303D+00 Leave Link 716 at Tue Jul 29 04:09:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000000 RMS 0.000000000 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 --- 0.01610 0.01836 0.02426 0.02850 0.03074 Eigenvalues --- 0.03167 0.03768 0.04045 0.10872 0.11477 Eigenvalues --- 0.12307 0.13070 0.13372 0.19849 0.21425 Eigenvalues --- 0.22480 0.28700 0.36056 0.36123 0.36491 Eigenvalues --- 0.36628 0.36719 0.40991 0.41787 0.47685 Eigenvalues --- 0.49871 0.525361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56621 0.00000 0.00000 0.00000 0.00000 2.56621 R2 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R3 2.66203 0.00000 0.00000 0.00000 0.00000 2.66203 R4 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R5 2.66168 0.00000 0.00000 0.00000 0.00000 2.66168 R6 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R7 2.66101 0.00000 0.00000 0.00000 0.00000 2.66101 R8 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R9 2.66103 0.00000 0.00000 0.00000 0.00000 2.66103 R10 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R11 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 A1 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 A2 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A3 2.02385 0.00000 0.00000 0.00000 0.00000 2.02385 A4 2.11058 0.00000 0.00000 0.00000 0.00000 2.11058 A5 2.14874 0.00000 0.00000 0.00000 0.00000 2.14874 A6 2.02354 0.00000 0.00000 0.00000 0.00000 2.02354 A7 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A8 2.07015 0.00000 0.00000 0.00000 0.00000 2.07015 A9 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A10 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 A11 2.07022 0.00000 0.00000 0.00000 0.00000 2.07022 A12 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A13 2.11675 0.00000 0.00000 0.00000 0.00000 2.11675 A14 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 A15 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A16 2.10507 0.00000 0.00000 0.00000 0.00000 2.10507 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D5 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D11 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D12 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D13 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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=-1.352027D-22 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.358 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3582 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4087 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0874 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4085 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4081 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0863 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4082 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7729 -DE/DX = 0.0 ! ! A2 A(1,2,4) 123.1144 -DE/DX = 0.0 ! ! A3 A(1,2,5) 115.9582 -DE/DX = 0.0 ! ! A4 A(4,2,5) 120.9274 -DE/DX = 0.0 ! ! A5 A(1,3,6) 123.1137 -DE/DX = 0.0 ! ! A6 A(1,3,7) 115.9402 -DE/DX = 0.0 ! ! A7 A(6,3,7) 120.9461 -DE/DX = 0.0 ! ! A8 A(2,4,8) 118.6109 -DE/DX = 0.0 ! ! A9 A(2,4,9) 120.1128 -DE/DX = 0.0 ! ! A10 A(8,4,9) 121.2763 -DE/DX = 0.0 ! ! A11 A(3,6,8) 118.6151 -DE/DX = 0.0 ! ! A12 A(3,6,10) 120.104 -DE/DX = 0.0 ! ! A13 A(8,6,10) 121.2809 -DE/DX = 0.0 ! ! A14 A(4,8,6) 118.7731 -DE/DX = 0.0 ! ! A15 A(4,8,11) 120.6151 -DE/DX = 0.0 ! ! A16 A(6,8,11) 120.6118 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0041 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9998 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -0.0043 -DE/DX = 0.0 ! ! D4 D(2,1,3,7) -179.9972 -DE/DX = 0.0 ! ! D5 D(1,2,4,8) -0.0039 -DE/DX = 0.0 ! ! D6 D(1,2,4,9) 179.9961 -DE/DX = 0.0 ! ! D7 D(5,2,4,8) -179.9994 -DE/DX = 0.0 ! ! D8 D(5,2,4,9) 0.0005 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) 0.0042 -DE/DX = 0.0 ! ! D10 D(1,3,6,10) -179.9968 -DE/DX = 0.0 ! ! D11 D(7,3,6,8) 179.9968 -DE/DX = 0.0 ! ! D12 D(7,3,6,10) -0.0043 -DE/DX = 0.0 ! ! D13 D(2,4,8,6) 0.0036 -DE/DX = 0.0 ! ! D14 D(2,4,8,11) 179.9998 -DE/DX = 0.0 ! ! D15 D(9,4,8,6) -179.9963 -DE/DX = 0.0 ! ! D16 D(9,4,8,11) -0.0001 -DE/DX = 0.0 ! ! D17 D(3,6,8,4) -0.0038 -DE/DX = 0.0 ! ! D18 D(3,6,8,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,6,8,4) 179.9973 -DE/DX = 0.0 ! ! D20 D(10,6,8,11) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 29 04:10:05 2008, MaxMem= 1009254400 cpu: 13.2 (Enter /share/apps//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 0.671957D+02 0.206998D+00 0.228432D-01 2 0.206998D+00 0.230256D+02-0.781417D-02 3 0.228432D-01-0.781417D-02 0.620857D+02 Property number 1 -- Alpha(-w,w) frequency 2 0.058042: 1 2 3 1 0.687642D+02 0.213165D+00 0.235871D-01 2 0.213165D+00 0.232791D+02-0.803121D-02 3 0.235871D-01-0.803121D-02 0.634887D+02 Property number 1 -- Alpha(-w,w) frequency 3 0.072323: 1 2 3 1 0.696896D+02 0.216790D+00 0.240497D-01 2 0.216790D+00 0.234314D+02-0.815643D-02 3 0.240497D-01-0.815643D-02 0.643114D+02 Property number 1 -- Alpha(-w,w) frequency 4 0.088645: 1 2 3 1 0.710764D+02 0.222193D+00 0.247802D-01 2 0.222193D+00 0.236663D+02-0.833901D-02 3 0.247802D-01-0.833901D-02 0.655363D+02 Property number 1 -- Alpha(-w,w) frequency 5 0.123144: 1 2 3 1 0.755542D+02 0.239079D+00 0.275128D-01 2 0.239079D+00 0.245453D+02-0.886203D-02 3 0.275128D-01-0.886203D-02 0.694119D+02 Property number 1 -- Alpha(-w,w) frequency 6 0.140195: 1 2 3 1 0.789241D+02 0.250319D+00 0.300568D-01 2 0.250319D+00 0.255226D+02-0.911842D-02 3 0.300568D-01-0.911842D-02 0.722233D+02 Property number 1 -- Alpha(-w,w) frequency 7 0.154452: 1 2 3 1 0.827192D+02 0.256976D+00 0.335936D-01 2 0.256976D+00 0.279143D+02-0.893450D-02 3 0.335936D-01-0.893450D-02 0.752423D+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 1-0.270773D-02-0.508486D-03 0.567880D+00-0.110277D-03-0.998630D-02 2-0.508486D-03-0.456422D-02-0.840447D-02-0.998630D-02-0.194290D-02 3 0.567880D+00-0.840447D-02-0.452282D-01-0.831284D-02 0.233893D+01 6 7 8 9 10 1-0.831284D-02-0.393526D+00-0.732776D-02-0.564402D-01-0.581304D+00 2 0.233893D+01-0.732776D-02 0.117184D+01-0.237734D-02 0.143504D-01 3-0.222463D-02-0.564402D-01-0.237734D-02 0.122222D+02 0.522928D+00 11 12 13 14 15 1 0.143504D-01 0.522928D+00 0.229753D-01-0.274629D+01-0.138417D-01 2-0.827427D+00-0.131087D-01-0.274629D+01-0.298769D-01 0.330884D+01 3-0.131087D-01-0.467587D+00-0.138417D-01 0.330884D+01-0.463309D-03 16 17 18 19 20 1 0.329444D+01 0.206354D-01-0.777472D+00 0.545698D+00-0.135095D-01 2 0.206354D-01-0.117250D+01-0.276310D-02-0.135095D-01 0.838286D+00 3-0.777472D+00-0.276310D-02-0.165192D+00 0.516347D+00-0.129077D-01 21 22 23 24 25 1 0.516347D+00-0.219747D-01 0.271681D+01-0.121827D-01 0.329011D+01 2-0.129077D-01 0.271681D+01 0.296906D-01 0.333585D+01 0.213553D-01 3 0.472837D+00-0.121827D-01 0.333585D+01 0.435570D-02 0.817994D+00 26 27 28 29 30 1 0.213553D-01 0.817994D+00-0.103776D+01 0.108824D-01-0.201830D+01 2-0.116449D+01 0.480630D-02 0.108824D-01 0.146091D+01 0.116382D-02 3 0.480630D-02-0.139526D+00-0.201830D+01 0.116382D-02-0.217338D+01 31 32 33 34 35 1 0.397322D-01-0.473060D+01-0.835902D-03-0.191760D+01-0.860228D-02 2-0.473060D+01-0.373718D-01-0.207227D+01-0.860228D-02-0.310396D+00 3-0.835902D-03-0.207227D+01-0.110418D-01 0.126661D+01 0.540311D-02 36 37 38 39 40 1 0.126661D+01-0.779563D+01-0.311849D-01 0.354552D+01-0.290603D-01 2 0.540311D-02-0.311849D-01-0.433449D+00 0.153232D-01-0.891995D+00 3-0.575190D+00 0.354552D+01 0.153232D-01-0.259941D+01 0.154494D-01 41 42 43 44 45 1-0.891995D+00 0.154494D-01 0.295314D+01 0.121286D-01-0.299181D+01 2-0.108527D-01 0.385329D+00 0.121286D-01 0.463642D+00-0.146045D-01 3 0.385329D+00-0.128265D-01-0.299181D+01-0.146045D-01 0.340506D+01 46 47 48 49 50 1 0.108111D+01-0.100852D-01-0.201812D+01-0.398063D-01 0.474636D+01 2-0.100852D-01-0.145936D+01-0.744380D-03 0.474636D+01 0.374715D-01 3-0.201812D+01-0.744380D-03 0.213765D+01 0.122984D-02-0.203046D+01 51 52 53 54 55 1 0.122984D-02-0.189417D+01-0.623392D-02-0.130156D+01 0.769900D+01 2-0.203046D+01-0.623392D-02-0.325888D+00-0.662060D-02 0.288081D-01 3 0.896847D-02-0.130156D+01-0.662060D-02-0.586477D+00 0.356463D+01 56 57 58 59 60 1 0.288081D-01 0.356463D+01 0.263132D-01 0.887328D+00 0.140190D-01 2 0.428766D+00 0.142092D-01 0.887328D+00 0.959590D-02 0.393108D+00 3 0.142092D-01 0.263315D+01 0.140190D-01 0.393108D+00 0.114251D-01 61 62 63 64 65 1 0.296948D+01 0.111295D-01 0.301975D+01-0.124699D-01-0.309903D-03 2 0.111295D-01 0.468096D+00 0.134402D-01-0.309903D-03-0.710339D-02 3 0.301975D+01 0.134402D-01 0.348604D+01 0.299469D+01 0.343357D-01 66 67 68 69 70 1 0.299469D+01 0.309487D-03 0.218444D-01 0.343855D-01-0.139422D+01 2 0.343357D-01 0.218444D-01 0.267140D-02-0.434196D+01-0.140940D-01 3 0.418887D-01 0.343855D-01-0.434196D+01-0.326328D-03 0.194215D-01 71 72 73 74 75 1-0.140940D-01 0.194215D-01-0.830059D+01-0.337727D-01-0.319587D+01 2 0.160948D+01 0.255024D-03-0.337727D-01-0.592241D+00-0.135780D-01 3 0.255024D-03-0.232937D+01-0.319587D+01-0.135780D-01-0.205418D+01 76 77 78 79 80 1-0.345189D-01-0.423651D+00-0.134347D-01-0.313989D+01-0.139633D-01 2-0.423651D+00-0.668776D-02-0.259489D+00-0.139633D-01-0.800828D-01 3-0.134347D-01-0.259489D+00-0.933610D-02-0.274531D+01-0.125296D-01 81 82 83 84 85 1-0.274531D+01 0.838912D+01 0.350059D-01-0.316300D+01 0.360259D-01 2-0.125296D-01 0.350059D-01 0.593350D+00-0.138663D-01 0.426739D+00 3-0.252415D+01-0.316300D+01-0.138663D-01 0.201826D+01-0.140509D-01 86 87 88 89 90 1 0.426739D+00-0.140509D-01-0.311322D+01-0.146990D-01 0.270990D+01 2 0.695285D-02-0.255490D+00-0.146990D-01-0.737664D-01 0.130446D-01 3-0.255490D+00 0.987016D-02 0.270990D+01 0.130446D-01-0.245501D+01 91 92 93 94 95 1 0.154644D-01 0.323750D-03-0.131618D+01 0.163851D-03 0.342165D-02 2 0.323750D-03 0.276503D-02-0.242026D-02 0.342165D-02 0.346033D-03 3-0.131618D+01-0.242026D-02 0.359371D-01-0.241091D-02-0.802331D+00 96 97 98 99 1-0.241091D-02-0.655167D+00-0.331502D-03 0.389112D-01 2-0.802331D+00-0.331502D-03-0.585888D+00 0.194583D-02 3 0.160791D-02 0.389112D-01 0.194583D-02-0.103380D+02 Property number 1 -- Alpha(-w,w) derivatives, frequency 2 0.058042: 1 2 3 4 5 1-0.304417D-02-0.533230D-03 0.417503D+00-0.234171D-03-0.980299D-02 2-0.533230D-03-0.464350D-02-0.891120D-02-0.980299D-02-0.193409D-02 3 0.417503D+00-0.891120D-02-0.479366D-01-0.880820D-02 0.229428D+01 6 7 8 9 10 1-0.880820D-02-0.445566D-01-0.585616D-02-0.574731D-01-0.814617D+00 2 0.229428D+01-0.585616D-02 0.120717D+01-0.248116D-02 0.145282D-01 3-0.241012D-02-0.574731D-01-0.248116D-02 0.126247D+02 0.606645D+00 11 12 13 14 15 1 0.145282D-01 0.606645D+00 0.235521D-01-0.292522D+01-0.146491D-01 2-0.915571D+00-0.138395D-01-0.292522D+01-0.320327D-01 0.355479D+01 3-0.138395D-01-0.703320D+00-0.146491D-01 0.355479D+01-0.149357D-02 16 17 18 19 20 1 0.359375D+01 0.224131D-01-0.832838D+00 0.774928D+00-0.136523D-01 2 0.224131D-01-0.125365D+01-0.303707D-02-0.136523D-01 0.927112D+00 3-0.832838D+00-0.303707D-02 0.216895D+00 0.599436D+00-0.136931D-01 21 22 23 24 25 1 0.599436D+00-0.225377D-01 0.289365D+01-0.128975D-01 0.359097D+01 2-0.136931D-01 0.289365D+01 0.317122D-01 0.358353D+01 0.231543D-01 3 0.705996D+00-0.128975D-01 0.358353D+01 0.554087D-02 0.873852D+00 26 27 28 29 30 1 0.231543D-01 0.873852D+00-0.131197D+01 0.107504D-01-0.215031D+01 2-0.124474D+01 0.505512D-02 0.107504D-01 0.149961D+01 0.118255D-02 3 0.505512D-02 0.246577D+00-0.215031D+01 0.118255D-02-0.245306D+01 31 32 33 34 35 1 0.411139D-01-0.501296D+01-0.959488D-03-0.215834D+01-0.100180D-01 2-0.501296D+01-0.398299D-01-0.219202D+01-0.100180D-01-0.264281D+00 3-0.959488D-03-0.219202D+01-0.123606D-01 0.136185D+01 0.587732D-02 36 37 38 39 40 1 0.136185D+01-0.794973D+01-0.320528D-01 0.365998D+01-0.302234D-01 2 0.587732D-02-0.320528D-01-0.453523D+00 0.159676D-01-0.847059D+00 3-0.902973D+00 0.365998D+01 0.159676D-01-0.264327D+01 0.161192D-01 41 42 43 44 45 1-0.847059D+00 0.161192D-01 0.304026D+01 0.125149D-01-0.306363D+01 2-0.105272D-01 0.363889D+00 0.125149D-01 0.474131D+00-0.149533D-01 3 0.363889D+00-0.130464D-01-0.306363D+01-0.149533D-01 0.344587D+01 46 47 48 49 50 1 0.135870D+01-0.992069D-02-0.214948D+01-0.411500D-01 0.502950D+01 2-0.992069D-02-0.149851D+01-0.885428D-03 0.502950D+01 0.399467D-01 3-0.214948D+01-0.885428D-03 0.241761D+01 0.123581D-02-0.214772D+01 51 52 53 54 55 1 0.123581D-02-0.213179D+01-0.749168D-02-0.139780D+01 0.785013D+01 2-0.214772D+01-0.749168D-02-0.280196D+00-0.704422D-02 0.295964D-01 3 0.102805D-01-0.139780D+01-0.704422D-02-0.914256D+00 0.367935D+01 56 57 58 59 60 1 0.295964D-01 0.367935D+01 0.273980D-01 0.842531D+00 0.146172D-01 2 0.448725D+00 0.148386D-01 0.842531D+00 0.926612D-02 0.371225D+00 3 0.148386D-01 0.267874D+01 0.146172D-01 0.371225D+00 0.116073D-01 61 62 63 64 65 1 0.305668D+01 0.114557D-01 0.309308D+01-0.106722D-01-0.308353D-03 2 0.114557D-01 0.478777D+00 0.137673D-01-0.308353D-03-0.720255D-02 3 0.309308D+01 0.137673D-01 0.352860D+01 0.318844D+01 0.362628D-01 66 67 68 69 70 1 0.318844D+01 0.455973D-03 0.230143D-01 0.363123D-01-0.191266D+01 2 0.362628D-01 0.230143D-01 0.279358D-02-0.455947D+01-0.166292D-01 3 0.456140D-01 0.363123D-01-0.455947D+01-0.287284D-03 0.196726D-01 71 72 73 74 75 1-0.166292D-01 0.196726D-01-0.847006D+01-0.347108D-01-0.328646D+01 2 0.163178D+01 0.298027D-03-0.347108D-01-0.609107D+00-0.140553D-01 3 0.298027D-03-0.267180D+01-0.328646D+01-0.140553D-01-0.207168D+01 76 77 78 79 80 1-0.357795D-01-0.373709D+00-0.138931D-01-0.322809D+01-0.143806D-01 2-0.373709D+00-0.629829D-02-0.249065D+00-0.143806D-01-0.757665D-01 3-0.138931D-01-0.249065D+00-0.942363D-02-0.279458D+01-0.127533D-01 81 82 83 84 85 1-0.279458D+01 0.856106D+01 0.359812D-01-0.325263D+01 0.373049D-01 2-0.127533D-01 0.359812D-01 0.610182D+00-0.143306D-01 0.376778D+00 3-0.254448D+01-0.325263D+01-0.143306D-01 0.203427D+01-0.145368D-01 86 87 88 89 90 1 0.376778D+00-0.145368D-01-0.320076D+01-0.151482D-01 0.275770D+01 2 0.656429D-02-0.245516D+00-0.151482D-01-0.692800D-01 0.132757D-01 3-0.245516D+00 0.994046D-02 0.275770D+01 0.132757D-01-0.247429D+01 91 92 93 94 95 1 0.152207D-01 0.322085D-03-0.131195D+01 0.159473D-03 0.325186D-02 2 0.322085D-03 0.284843D-02-0.253435D-02 0.325186D-02 0.332775D-03 3-0.131195D+01-0.253435D-02 0.369837D-01-0.252493D-02-0.773847D+00 96 97 98 99 1-0.252493D-02-0.606246D+00-0.179102D-04 0.401690D-01 2-0.773847D+00-0.179102D-04-0.603901D+00 0.199552D-02 3 0.166319D-02 0.401690D-01 0.199552D-02-0.105544D+02 Property number 1 -- Alpha(-w,w) derivatives, frequency 3 0.072323: 1 2 3 4 5 1-0.334278D-02-0.547722D-03 0.319965D+00-0.318570D-03-0.963468D-02 2-0.547722D-03-0.465128D-02-0.918969D-02-0.963468D-02-0.192018D-02 3 0.319965D+00-0.918969D-02-0.496099D-01-0.907927D-02 0.225457D+01 6 7 8 9 10 1-0.907927D-02 0.192698D+00-0.481121D-02-0.579959D-01-0.963379D+00 2 0.225457D+01-0.481121D-02 0.122165D+01-0.254740D-02 0.146769D-01 3-0.253068D-02-0.579959D-01-0.254740D-02 0.128634D+02 0.662997D+00 11 12 13 14 15 1 0.146769D-01 0.662997D+00 0.238901D-01-0.303595D+01-0.151361D-01 2-0.982980D+00-0.142835D-01-0.303595D+01-0.334284D-01 0.370887D+01 3-0.142835D-01-0.848623D+00-0.151361D-01 0.370887D+01-0.212860D-02 16 17 18 19 20 1 0.377769D+01 0.235233D-01-0.868890D+00 0.921117D+00-0.137818D-01 2 0.235233D-01-0.130712D+01-0.321841D-02-0.137818D-01 0.994963D+00 3-0.868890D+00-0.321841D-02 0.466570D+00 0.655414D+00-0.141619D-01 21 22 23 24 25 1 0.655414D+00-0.228642D-01 0.300308D+01-0.133276D-01 0.377586D+01 2-0.141619D-01 0.300308D+01 0.330227D-01 0.373868D+01 0.242755D-01 3 0.849671D+00-0.133276D-01 0.373868D+01 0.627180D-02 0.910144D+00 26 27 28 29 30 1 0.242755D-01 0.910144D+00-0.148715D+01 0.106443D-01-0.223353D+01 2-0.129753D+01 0.521386D-02 0.106443D-01 0.152373D+01 0.117921D-02 3 0.521386D-02 0.498750D+00-0.223353D+01 0.117921D-02-0.262569D+01 31 32 33 34 35 1 0.419452D-01-0.518809D+01-0.105035D-02-0.230836D+01-0.109414D-01 2-0.518809D+01-0.413560D-01-0.226461D+01-0.109414D-01-0.226819D+00 3-0.105035D-02-0.226461D+01-0.131725D-01 0.141976D+01 0.617188D-02 36 37 38 39 40 1 0.141976D+01-0.803825D+01-0.325701D-01 0.372643D+01-0.309446D-01 2 0.617188D-02-0.325701D-01-0.466887D+00 0.163422D-01-0.815517D+00 3-0.111822D+01 0.372643D+01 0.163422D-01-0.266793D+01 0.165104D-01 41 42 43 44 45 1-0.815517D+00 0.165104D-01 0.309090D+01 0.127417D-01-0.310498D+01 2-0.102956D-01 0.351239D+00 0.127417D-01 0.479994D+00-0.151540D-01 3 0.351239D+00-0.131694D-01-0.310498D+01-0.151540D-01 0.346855D+01 46 47 48 49 50 1 0.153598D+01-0.979313D-02-0.223227D+01-0.419602D-01 0.520510D+01 2-0.979313D-02-0.152299D+01-0.986939D-03 0.520510D+01 0.414792D-01 3-0.223227D+01-0.986939D-03 0.259051D+01 0.122547D-02-0.221876D+01 51 52 53 54 55 1 0.122547D-02-0.227987D+01-0.831577D-02-0.145627D+01 0.793693D+01 2-0.221876D+01-0.831577D-02-0.243000D+00-0.729581D-02 0.300667D-01 3 0.110935D-01-0.145627D+01-0.729581D-02-0.112948D+01 0.374596D+01 56 57 58 59 60 1 0.300667D-01 0.374596D+01 0.280741D-01 0.811069D+00 0.149645D-01 2 0.462023D+00 0.152058D-01 0.811069D+00 0.903128D-02 0.358265D+00 3 0.152058D-01 0.270440D+01 0.149645D-01 0.358265D+00 0.117088D-01 61 62 63 64 65 1 0.310736D+01 0.116448D-01 0.313531D+01-0.942738D-02-0.307484D-03 2 0.116448D-01 0.484767D+00 0.139555D-01-0.307484D-03-0.723728D-02 3 0.313531D+01 0.139555D-01 0.355228D+01 0.330694D+01 0.374203D-01 66 67 68 69 70 1 0.330694D+01 0.553580D-03 0.237124D-01 0.374690D-01-0.225220D+01 2 0.374203D-01 0.237124D-01 0.286677D-02-0.468787D+01-0.182590D-01 3 0.479048D-01 0.374690D-01-0.468787D+01-0.260625D-03 0.197401D-01 71 72 73 74 75 1-0.182590D-01 0.197401D-01-0.856686D+01-0.352592D-01-0.333858D+01 2 0.163980D+01 0.323129D-03-0.352592D-01-0.620048D+00-0.143266D-01 3 0.323129D-03-0.288382D+01-0.333858D+01-0.143266D-01-0.208058D+01 76 77 78 79 80 1-0.365375D-01-0.341184D+00-0.141520D-01-0.327893D+01-0.146287D-01 2-0.341184D+00-0.604427D-02-0.243890D+00-0.146287D-01-0.715532D-01 3-0.141520D-01-0.243890D+00-0.947010D-02-0.282228D+01-0.128787D-01 81 82 83 84 85 1-0.282228D+01 0.865928D+01 0.365511D-01-0.330419D+01 0.380719D-01 2-0.128787D-01 0.365511D-01 0.621086D+00-0.145932D-01 0.344254D+00 3-0.255529D+01-0.330419D+01-0.145932D-01 0.204230D+01-0.148134D-01 86 87 88 89 90 1 0.344254D+00-0.148134D-01-0.325122D+01-0.154158D-01 0.278454D+01 2 0.631116D-02-0.240635D+00-0.154158D-01-0.649581D-01 0.134060D-01 3-0.240635D+00 0.997378D-02 0.278454D+01 0.134060D-01-0.248453D+01 91 92 93 94 95 1 0.150584D-01 0.320788D-03-0.130863D+01 0.156668D-03 0.314337D-02 2 0.320788D-03 0.290035D-02-0.260360D-02 0.314337D-02 0.324557D-03 3-0.130863D+01-0.260360D-02 0.375891D-01-0.259412D-02-0.755796D+00 96 97 98 99 1-0.259412D-02-0.574791D+00 0.182382D-03 0.409078D-01 2-0.755796D+00 0.182382D-03-0.615191D+00 0.202395D-02 3 0.169587D-02 0.409078D-01 0.202395D-02-0.106779D+02 Property number 1 -- Alpha(-w,w) derivatives, frequency 4 0.088645: 1 2 3 4 5 1-0.395081D-02-0.568596D-03 0.161016D+00-0.462524D-03-0.927671D-02 2-0.568596D-03-0.458158D-02-0.955990D-02-0.927671D-02-0.188368D-02 3 0.161016D+00-0.955990D-02-0.522249D-01-0.943707D-02 0.217190D+01 6 7 8 9 10 1-0.943707D-02 0.596035D+00-0.295564D-02-0.586409D-01-0.120178D+01 2 0.217190D+01-0.295564D-02 0.122928D+01-0.265602D-02 0.150074D-01 3-0.272979D-02-0.586409D-01-0.265602D-02 0.132225D+02 0.757998D+00 11 12 13 14 15 1 0.150074D-01 0.757998D+00 0.244046D-01-0.321021D+01-0.158880D-01 2-0.111434D+01-0.149766D-01-0.321021D+01-0.357454D-01 0.395455D+01 3-0.149766D-01-0.107434D+01-0.158880D-01 0.395455D+01-0.311348D-02 16 17 18 19 20 1 0.406351D+01 0.252783D-01-0.928361D+00 0.115542D+01-0.140862D-01 2 0.252783D-01-0.139638D+01-0.352139D-02-0.140862D-01 0.112705D+01 3-0.928361D+00-0.352139D-02 0.875542D+00 0.749847D+00-0.148751D-01 21 22 23 24 25 1 0.749847D+00-0.233556D-01 0.317525D+01-0.139901D-01 0.406313D+01 2-0.148751D-01 0.317525D+01 0.352024D-01 0.398605D+01 0.260448D-01 3 0.107279D+01-0.139901D-01 0.398605D+01 0.740950D-02 0.969905D+00 26 27 28 29 30 1 0.260448D-01 0.969905D+00-0.176846D+01 0.104554D-01-0.236648D+01 2-0.138547D+01 0.547147D-02 0.104554D-01 0.156193D+01 0.115042D-02 3 0.547147D-02 0.911651D+00-0.236648D+01 0.115042D-02-0.289445D+01 31 32 33 34 35 1 0.432343D-01-0.546481D+01-0.121535D-02-0.254443D+01-0.124738D-01 2-0.546481D+01-0.437708D-01-0.237618D+01-0.124738D-01-0.151265D+00 3-0.121535D-02-0.237618D+01-0.144338D-01 0.150920D+01 0.663740D-02 36 37 38 39 40 1 0.150920D+01-0.816784D+01-0.333579D-01 0.382440D+01-0.320892D-01 2 0.663740D-02-0.333579D-01-0.489719D+00 0.168934D-01-0.759739D+00 3-0.147245D+01 0.382440D+01 0.168934D-01-0.270324D+01 0.170894D-01 41 42 43 44 45 1-0.759739D+00 0.170894D-01 0.316579D+01 0.130819D-01-0.316545D+01 2-0.988257D-02 0.332622D+00 0.130819D-01 0.488071D+00-0.154478D-01 3 0.332622D+00-0.133444D-01-0.316545D+01-0.154478D-01 0.350070D+01 46 47 48 49 50 1 0.182059D+01-0.956781D-02-0.236446D+01-0.432205D-01 0.548253D+01 2-0.956781D-02-0.156190D+01-0.116792D-02 0.548253D+01 0.438959D-01 3-0.236446D+01-0.116792D-02 0.285980D+01 0.118803D-02-0.232788D+01 51 52 53 54 55 1 0.118803D-02-0.251291D+01-0.968844D-02-0.154649D+01 0.806399D+01 2-0.232788D+01-0.968844D-02-0.167875D+00-0.767418D-02 0.307836D-01 3 0.123641D-01-0.154649D+01-0.767418D-02-0.148363D+01 0.384416D+01 56 57 58 59 60 1 0.307836D-01 0.384416D+01 0.291529D-01 0.755406D+00 0.154743D-01 2 0.484762D+00 0.157485D-01 0.755406D+00 0.861220D-02 0.339101D+00 3 0.157485D-01 0.274122D+01 0.154743D-01 0.339101D+00 0.118532D-01 61 62 63 64 65 1 0.318231D+01 0.119249D-01 0.319711D+01-0.728398D-02-0.307332D-03 2 0.119249D-01 0.493061D+00 0.142307D-01-0.307332D-03-0.723731D-02 3 0.319711D+01 0.142307D-01 0.358590D+01 0.349082D+01 0.391835D-01 66 67 68 69 70 1 0.349082D+01 0.716809D-03 0.247684D-01 0.392299D-01-0.281184D+01 2 0.391835D-01 0.247684D-01 0.297864D-02-0.487985D+01-0.208896D-01 3 0.514665D-01 0.392299D-01-0.487985D+01-0.215617D-03 0.197100D-01 71 72 73 74 75 1-0.208896D-01 0.197100D-01-0.870767D+01-0.360764D-01-0.341475D+01 2 0.164099D+01 0.358621D-03-0.360764D-01-0.638334D+00-0.147159D-01 3 0.358621D-03-0.321448D+01-0.341475D+01-0.147159D-01-0.209201D+01 76 77 78 79 80 1-0.377020D-01-0.287361D+00-0.145204D-01-0.335352D+01-0.150080D-01 2-0.287361D+00-0.562454D-02-0.238100D+00-0.150080D-01-0.619571D-01 3-0.145204D-01-0.238100D+00-0.953328D-02-0.286191D+01-0.130571D-01 81 82 83 84 85 1-0.286191D+01 0.880215D+01 0.373996D-01-0.337953D+01 0.392468D-01 2-0.130571D-01 0.373996D-01 0.639285D+00-0.149674D-01 0.290455D+00 3-0.256996D+01-0.337953D+01-0.149674D-01 0.205246D+01-0.152109D-01 86 87 88 89 90 1 0.290455D+00-0.152109D-01-0.332524D+01-0.158250D-01 0.282291D+01 2 0.589326D-02-0.235331D+00-0.158250D-01-0.551838D-01 0.135929D-01 3-0.235331D+00 0.100123D-01 0.282291D+01 0.135929D-01-0.249839D+01 91 92 93 94 95 1 0.147889D-01 0.318379D-03-0.130252D+01 0.152200D-03 0.296751D-02 2 0.318379D-03 0.298272D-02-0.271110D-02 0.296751D-02 0.311716D-03 3-0.130252D+01-0.271110D-02 0.384795D-01-0.270160D-02-0.726812D+00 96 97 98 99 1-0.270160D-02-0.523857D+00 0.505632D-03 0.420115D-01 2-0.726812D+00 0.505632D-03-0.633234D+00 0.206529D-02 3 0.174515D-02 0.420115D-01 0.206529D-02-0.108570D+02 Property number 1 -- Alpha(-w,w) derivatives, frequency 5 0.123144: 1 2 3 4 5 1-0.758728D-02-0.608314D-03-0.464121D+00-0.110315D-02-0.670805D-02 2-0.608314D-03-0.282927D-02-0.988976D-02-0.670805D-02-0.154205D-02 3-0.464121D+00-0.988976D-02-0.615850D-01-0.970802D-02 0.160342D+01 6 7 8 9 10 1-0.970802D-02 0.236111D+01 0.656660D-02-0.592777D-01-0.209870D+01 2 0.160342D+01 0.656660D-02 0.961683D+00-0.315979D-02 0.183502D-01 3-0.359653D-02-0.592777D-01-0.315979D-02 0.143827D+02 0.116561D+01 11 12 13 14 15 1 0.183502D-01 0.116561D+01 0.264114D-01-0.387043D+01-0.187063D-01 2-0.205899D+01-0.177361D-01-0.387043D+01-0.466458D-01 0.492677D+01 3-0.177361D-01-0.185663D+01-0.187063D-01 0.492677D+01-0.647488D-02 16 17 18 19 20 1 0.507020D+01 0.318092D-01-0.117871D+01 0.203700D+01-0.173871D-01 2 0.318092D-01-0.178433D+01-0.482463D-02-0.173871D-01 0.207472D+01 3-0.117871D+01-0.482463D-02 0.249315D+01 0.115552D+01-0.173667D-01 21 22 23 24 25 1 0.115552D+01-0.252166D-01 0.382706D+01-0.164727D-01 0.507444D+01 2-0.173667D-01 0.382706D+01 0.455441D-01 0.496465D+01 0.326009D-01 3 0.184566D+01-0.164727D-01 0.496465D+01 0.114142D-01 0.122073D+01 26 27 28 29 30 1 0.326009D-01 0.122073D+01-0.283323D+01 0.988417D-02-0.287731D+01 2-0.176406D+01 0.652559D-02 0.988417D-02 0.170457D+01 0.797592D-03 3 0.652559D-02 0.254355D+01-0.287731D+01 0.797592D-03-0.383458D+01 31 32 33 34 35 1 0.483143D-01-0.653752D+01-0.205479D-02-0.340243D+01-0.194029D-01 2-0.653752D+01-0.532274D-01-0.276219D+01-0.194029D-01 0.406133D+00 3-0.205479D-02-0.276219D+01-0.188273D-01 0.182411D+01 0.842511D-02 36 37 38 39 40 1 0.182411D+01-0.856499D+01-0.361140D-01 0.412546D+01-0.366808D-01 2 0.842511D-02-0.361140D-01-0.605690D+00 0.185374D-01-0.471637D+00 3-0.289033D+01 0.412546D+01 0.185374D-01-0.280465D+01 0.188632D-01 41 42 43 44 45 1-0.471637D+00 0.188632D-01 0.340037D+01 0.142379D-01-0.334779D+01 2-0.774732D-02 0.283385D+00 0.142379D-01 0.499456D+00-0.163366D-01 3 0.283385D+00-0.138286D-01-0.334779D+01-0.163366D-01 0.359125D+01 46 47 48 49 50 1 0.289749D+01-0.880454D-02-0.287198D+01-0.482402D-01 0.655763D+01 2-0.880454D-02-0.170983D+01-0.204324D-02 0.655763D+01 0.532113D-01 3-0.287198D+01-0.204324D-02 0.380264D+01 0.850350D-03-0.270430D+01 51 52 53 54 55 1 0.850350D-03-0.335997D+01-0.159566D-01-0.186361D+01 0.845340D+01 2-0.270430D+01-0.159566D-01 0.387723D+00-0.886738D-02 0.333033D-01 3 0.168511D-01-0.186361D+01-0.886738D-02-0.290121D+01 0.414600D+01 56 57 58 59 60 1 0.333033D-01 0.414600D+01 0.335483D-01 0.467550D+00 0.169790D-01 2 0.600567D+00 0.173991D-01 0.467550D+00 0.643710D-02 0.287038D+00 3 0.173991D-01 0.284733D+01 0.169790D-01 0.287038D+00 0.122601D-01 61 62 63 64 65 1 0.341716D+01 0.128364D-01 0.338367D+01 0.227960D-02-0.348358D-03 2 0.128364D-01 0.505551D+00 0.150567D-01-0.348358D-03-0.614303D-02 3 0.338367D+01 0.150567D-01 0.368081D+01 0.414428D+01 0.451168D-01 66 67 68 69 70 1 0.414428D+01 0.140704D-02 0.282495D-01 0.451368D-01-0.510401D+01 2 0.451168D-01 0.282495D-01 0.338794D-02-0.548728D+01-0.306800D-01 3 0.640117D-01 0.451368D-01-0.548728D+01-0.282912D-04 0.181980D-01 71 72 73 74 75 1-0.306800D-01 0.181980D-01-0.913029D+01-0.387250D-01-0.364365D+01 2 0.143348D+01 0.402804D-03-0.387250D-01-0.727198D+00-0.157585D-01 3 0.402804D-03-0.437168D+01-0.364365D+01-0.157585D-01-0.211454D+01 76 77 78 79 80 1-0.419126D-01-0.501316D-01-0.154676D-01-0.358204D+01-0.164320D-01 2-0.501316D-01-0.381328D-02-0.250238D+00-0.164320D-01 0.255006D-01 3-0.154676D-01-0.250238D+00-0.969920D-02-0.297456D+01-0.135478D-01 81 82 83 84 85 1-0.297456D+01 0.923098D+01 0.401449D-01-0.360575D+01 0.434626D-01 2-0.135478D-01 0.401449D-01 0.727310D+00-0.159386D-01 0.536296D-01 3-0.260650D+01-0.360575D+01-0.159386D-01 0.207107D+01-0.162865D-01 86 87 88 89 90 1 0.536296D-01-0.162865D-01-0.355195D+01-0.173603D-01 0.293166D+01 2 0.408846D-02-0.249627D+00-0.173603D-01 0.330903D-01 0.141376D-01 3-0.249627D+00 0.100388D-01 0.293166D+01 0.141376D-01-0.253273D+01 91 92 93 94 95 1 0.136892D-01 0.306024D-03-0.127361D+01 0.136558D-03 0.224363D-02 2 0.306024D-03 0.329892D-02-0.311673D-02 0.224363D-02 0.266241D-03 3-0.127361D+01-0.311673D-02 0.412200D-01-0.310748D-02-0.611496D+00 96 97 98 99 1-0.310748D-02-0.324641D+00 0.177279D-02 0.455681D-01 2-0.611496D+00 0.177279D-02-0.704285D+00 0.218830D-02 3 0.191122D-02 0.455681D-01 0.218830D-02-0.113885D+02 Property number 1 -- Alpha(-w,w) derivatives, frequency 6 0.140195: 1 2 3 4 5 1-0.126115D-01-0.534922D-03-0.105544D+01-0.182866D-02-0.167401D-02 2-0.534922D-03 0.364893D-02-0.776379D-02-0.167401D-02-0.725482D-03 3-0.105544D+01-0.776379D-02-0.695763D-01-0.748741D-02 0.534757D+00 6 7 8 9 10 1-0.748741D-02 0.427776D+01 0.216454D-01-0.577391D-01-0.290511D+01 2 0.534757D+00 0.216454D-01-0.346699D+00-0.402129D-02 0.287850D-01 3-0.469556D-02-0.577391D-01-0.402129D-02 0.152404D+02 0.159642D+01 11 12 13 14 15 1 0.287850D-01 0.159642D+01 0.291375D-01-0.455843D+01-0.219810D-01 2-0.441905D+01-0.214446D-01-0.455843D+01-0.645038D-01 0.601825D+01 3-0.214446D-01-0.248008D+01-0.219810D-01 0.601825D+01-0.898110D-02 16 17 18 19 20 1 0.591669D+01 0.377250D-01-0.145097D+01 0.282938D+01-0.279070D-01 2 0.377250D-01-0.220354D+01-0.624391D-02-0.279070D-01 0.443805D+01 3-0.145097D+01-0.624391D-02 0.401637D+01 0.158466D+01-0.197550D-01 21 22 23 24 25 1 0.158466D+01-0.277083D-01 0.450518D+01-0.193982D-01 0.592390D+01 2-0.197550D-01 0.450518D+01 0.627662D-01 0.606281D+01 0.385129D-01 3 0.246130D+01-0.193982D-01 0.606281D+01 0.147962D-01 0.149317D+01 26 27 28 29 30 1 0.385129D-01 0.149317D+01-0.379783D+01 0.105295D-01-0.336740D+01 2-0.216030D+01 0.767028D-02 0.105295D-01 0.181305D+01 0.157655D-03 3 0.767028D-02 0.407935D+01-0.336740D+01 0.157655D-03-0.459697D+01 31 32 33 34 35 1 0.548747D-01-0.772436D+01-0.311736D-02-0.415333D+01-0.296593D-01 2-0.772436D+01-0.641396D-01-0.308831D+01-0.296593D-01 0.176675D+01 3-0.311736D-02-0.308831D+01-0.223871D-01 0.209453D+01 0.103425D-01 36 37 38 39 40 1 0.209453D+01-0.884856D+01-0.386601D-01 0.433342D+01-0.421744D-01 2 0.103425D-01-0.386601D-01-0.807439D+00 0.194918D-01-0.268133D-01 3-0.424506D+01 0.433342D+01 0.194918D-01-0.286930D+01 0.200123D-01 41 42 43 44 45 1-0.268133D-01 0.200123D-01 0.357132D+01 0.153947D-01-0.347058D+01 2-0.457015D-02 0.280792D+00 0.153947D-01 0.451536D+00-0.169492D-01 3 0.280792D+00-0.140947D-01-0.347058D+01-0.169492D-01 0.364825D+01 46 47 48 49 50 1 0.387299D+01-0.909598D-02-0.335843D+01-0.548110D-01 0.774653D+01 2-0.909598D-02-0.183181D+01-0.306559D-02 0.774653D+01 0.634995D-01 3-0.335843D+01-0.306559D-02 0.456782D+01 0.364009D-03-0.301952D+01 51 52 53 54 55 1 0.364009D-03-0.410147D+01-0.253850D-01-0.213566D+01 0.873162D+01 2-0.301952D+01-0.253850D-01 0.174596D+01-0.954099D-02 0.356459D-01 3 0.205385D-01-0.213566D+01-0.954099D-02-0.425588D+01 0.435467D+01 56 57 58 59 60 1 0.356459D-01 0.435467D+01 0.389149D-01 0.225788D-01 0.178157D-01 2 0.802724D+00 0.184418D-01 0.225788D-01 0.318677D-02 0.279991D+00 3 0.184418D-01 0.291528D+01 0.178157D-01 0.279991D+00 0.125200D-01 61 62 63 64 65 1 0.358845D+01 0.136978D-01 0.350955D+01 0.127699D-01-0.539912D-03 2 0.136978D-01 0.459574D+00 0.155956D-01-0.539912D-03-0.968292D-03 3 0.350955D+01 0.155956D-01 0.374072D+01 0.470813D+01 0.498334D-01 66 67 68 69 70 1 0.470813D+01 0.213244D-02 0.309553D-01 0.497807D-01-0.743863D+01 2 0.498334D-01 0.309553D-01 0.390391D-02-0.591465D+01-0.373423D-01 3 0.744744D-01 0.497807D-01-0.591465D+01 0.157302D-03 0.150394D-01 71 72 73 74 75 1-0.373423D-01 0.150394D-01-0.942046D+01-0.408304D-01-0.379655D+01 2 0.508330D+00 0.147015D-03-0.408304D-01-0.877533D+00-0.161249D-01 3 0.147015D-03-0.530553D+01-0.379655D+01-0.161249D-01-0.211881D+01 76 77 78 79 80 1-0.462121D-01 0.262641D+00-0.156975D-01-0.374297D+01-0.182755D-01 2 0.262641D+00-0.159553D-02-0.334539D+00-0.182755D-01 0.271433D+00 3-0.156975D-01-0.334539D+00-0.982151D-02-0.304393D+01-0.137954D-01 81 82 83 84 85 1-0.304393D+01 0.952534D+01 0.423213D-01-0.375664D+01 0.477279D-01 2-0.137954D-01 0.423213D-01 0.875248D+00-0.161954D-01-0.258087D+00 3-0.262539D+01-0.375664D+01-0.161954D-01 0.207267D+01-0.166911D-01 86 87 88 89 90 1-0.258087D+00-0.166911D-01-0.371149D+01-0.193233D-01 0.299830D+01 2 0.184419D-02-0.336813D+00-0.193233D-01 0.280288D+00 0.145225D-01 3-0.336813D+00 0.993766D-02 0.299830D+01 0.145225D-01-0.255036D+01 91 92 93 94 95 1 0.126007D-01 0.289800D-03-0.124251D+01 0.126866D-03 0.138106D-02 2 0.289800D-03 0.359334D-02-0.357472D-02 0.138106D-02 0.228596D-03 3-0.124251D+01-0.357472D-02 0.431522D-01-0.356664D-02-0.482586D+00 96 97 98 99 1-0.356664D-02-0.132827D+00 0.299960D-02 0.482753D-01 2-0.482586D+00 0.299960D-02-0.773791D+00 0.227260D-02 3 0.205761D-02 0.482753D-01 0.227260D-02-0.117423D+02 Property number 1 -- Alpha(-w,w) derivatives, frequency 7 0.154452: 1 2 3 4 5 1-0.216614D-01 0.958955D-04-0.185049D+01-0.308332D-02 0.157988D-01 2 0.958955D-04 0.453567D-01 0.472079D-02 0.157988D-01 0.300558D-02 3-0.185049D+01 0.472079D-02-0.795184D-01 0.535791D-02-0.301806D+01 6 7 8 9 10 1 0.535791D-02 0.725808D+01 0.828840D-01-0.528863D-01-0.396610D+01 2-0.301806D+01 0.828840D-01-0.105020D+02-0.831460D-02 0.944616D-01 3-0.751600D-02-0.528863D-01-0.831460D-02 0.161660D+02 0.224201D+01 11 12 13 14 15 1 0.944616D-01 0.224201D+01 0.378972D-01-0.601045D+01-0.311439D-01 2-0.181883D+02-0.345320D-01-0.601045D+01-0.143507D+00 0.853854D+01 3-0.345320D-01-0.318889D+01-0.311439D-01 0.853854D+01-0.110350D-01 16 17 18 19 20 1 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 2 hours 59 minutes 33.8 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 29 04:10:17 2008.