Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491519.cx1/Gau-23213.inp -scrdir=/tmp/pbs.3491519.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23214. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 6-Feb-2010 ****************************************** %chk=/work/csy07/Mod2/1-Ni-nosymm/4.chk ------------------------------------------------------------- #p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm ------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Feb 6 19:28:13 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ni -1.01515 0.18182 0. Cl -1.01515 -2.09818 0. Cl -3.29515 0.18182 0.00442 Cl 1.26484 0.18182 -0.00442 X -1.01515 2.47182 0. C -1.00289 2.47529 0.77383 C -1.002 2.48271 -0.72615 H -0.16274 2.48959 -1.27616 H -1.90833 2.48032 -1.14872 Cl 0.5115 2.47835 1.6706 Cl -2.53723 2.46343 1.63595 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. 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= 58 35 35 35 12 12 1 1 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 1 1 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:28:13 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.4205 estimate D2E/DX2 ! ! R5 R(1,6) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.5 estimate D2E/DX2 ! ! R7 R(5,9) 1.76 estimate D2E/DX2 ! ! R8 R(5,10) 1.76 estimate D2E/DX2 ! ! R9 R(6,7) 1.0034 estimate D2E/DX2 ! ! R10 R(6,8) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,6) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,9) 99.724 estimate D2E/DX2 ! ! A10 A(1,5,10) 98.3836 estimate D2E/DX2 ! ! A11 A(6,5,9) 120.5973 estimate D2E/DX2 ! ! A12 A(6,5,10) 119.3662 estimate D2E/DX2 ! ! A13 A(9,5,10) 120.0365 estimate D2E/DX2 ! ! A14 A(1,6,7) 100.1401 estimate D2E/DX2 ! ! A15 A(1,6,8) 96.8893 estimate D2E/DX2 ! ! A16 A(5,6,7) 123.274 estimate D2E/DX2 ! ! A17 A(5,6,8) 114.9612 estimate D2E/DX2 ! ! A18 A(7,6,8) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,9) 59.848 estimate D2E/DX2 ! ! D2 D(2,1,5,10) -62.7396 estimate D2E/DX2 ! ! D3 D(3,1,5,9) 150.6027 estimate D2E/DX2 ! ! D4 D(3,1,5,10) 28.0151 estimate D2E/DX2 ! ! D5 D(4,1,5,9) -29.3973 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -151.9849 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -57.0789 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 66.9967 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -148.1747 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -24.0991 estimate D2E/DX2 ! ! D11 D(4,1,6,7) 31.8253 estimate D2E/DX2 ! ! D12 D(4,1,6,8) 155.9009 estimate D2E/DX2 ! ! D13 D(9,5,6,7) 0.0003 estimate D2E/DX2 ! ! D14 D(9,5,6,8) -179.9995 estimate D2E/DX2 ! ! D15 D(10,5,6,7) 179.9998 estimate D2E/DX2 ! ! D16 D(10,5,6,8) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015151 0.181818 0.000000 2 17 0 -1.015151 -2.098182 0.000000 3 17 0 -3.295147 0.181818 0.004421 4 17 0 1.264844 0.181818 -0.004421 5 6 0 -1.002892 2.475287 0.773827 6 6 0 -1.001996 2.482714 -0.726154 7 1 0 -0.162741 2.489590 -1.276158 8 1 0 -1.908326 2.480321 -1.148717 9 17 0 0.511502 2.478354 1.670600 10 17 0 -2.537235 2.463429 1.635949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 C 2.420528 4.638488 3.332629 3.317876 0.000000 6 C 2.412798 4.638111 3.329625 3.309620 1.500000 7 H 2.771461 4.837648 4.096055 2.996852 2.215513 8 H 2.720373 4.804165 2.921663 4.081855 2.125091 9 Cl 3.224229 5.105512 4.747716 2.940629 1.760000 10 Cl 3.193558 5.079503 2.905522 4.727829 1.760000 6 7 8 9 10 6 C 0.000000 7 H 1.003444 0.000000 8 H 1.000000 1.750256 0.000000 9 Cl 2.834629 3.022931 3.715389 0.000000 10 Cl 2.817243 3.757562 2.854851 3.048970 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8280351 0.6585649 0.4168933 Leave Link 202 at Sat Feb 6 19:28:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1215.8351180771 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:28:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:13 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:28:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.29294953594 Leave Link 401 at Sat Feb 6 19:28:15 2010, MaxMem= 33554432 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3866.39623814559 DIIS: error= 2.03D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3866.39623814559 IErMin= 1 ErrMin= 2.03D-01 ErrMax= 2.03D-01 EMaxC= 1.00D-01 BMatC= 2.61D+00 BMatP= 2.61D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.533 Goal= None Shift= 0.000 GapD= 0.533 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.90D-02 MaxDP=9.47D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3867.33065525248 Delta-E= -0.934417106886 Rises=F Damp=T DIIS: error= 4.11D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3867.33065525248 IErMin= 2 ErrMin= 4.11D-02 ErrMax= 4.11D-02 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 2.61D+00 IDIUse=3 WtCom= 5.89D-01 WtEn= 4.11D-01 Coeff-Com: -0.171D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.100D+00 0.110D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.53D-02 MaxDP=2.71D-01 DE=-9.34D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3866.09367717217 Delta-E= 1.236978080309 Rises=F Damp=F DIIS: error= 2.63D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3867.33065525248 IErMin= 2 ErrMin= 4.11D-02 ErrMax= 2.63D-01 EMaxC= 1.00D-01 BMatC= 2.54D+00 BMatP= 1.45D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.510D+00 0.253D-01 0.465D+00 Coeff: 0.510D+00 0.253D-01 0.465D+00 Gap= -0.076 Goal= None Shift= 0.000 RMSDP=1.30D-02 MaxDP=3.54D-01 DE= 1.24D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3867.27800649608 Delta-E= -1.184329323909 Rises=F Damp=F DIIS: error= 9.45D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3867.33065525248 IErMin= 2 ErrMin= 4.11D-02 ErrMax= 9.45D-02 EMaxC= 1.00D-01 BMatC= 8.57D-01 BMatP= 1.45D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.406D+00 0.727D-02 0.216D+00 0.371D+00 Coeff: 0.406D+00 0.727D-02 0.216D+00 0.371D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.67D-03 MaxDP=1.51D-01 DE=-1.18D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.13408266015 Delta-E= -0.856076164072 Rises=F Damp=F DIIS: error= 1.51D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.13408266015 IErMin= 5 ErrMin= 1.51D-02 ErrMax= 1.51D-02 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.45D-01 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01 Coeff-Com: -0.269D-01 0.243D+00-0.607D-01 0.275D-01 0.817D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.228D-01 0.206D+00-0.515D-01 0.233D-01 0.845D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.18D-03 MaxDP=6.85D-02 DE=-8.56D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.11162981253 Delta-E= 0.022452847615 Rises=F Damp=F DIIS: error= 2.86D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -3868.13408266015 IErMin= 5 ErrMin= 1.51D-02 ErrMax= 2.86D-02 EMaxC= 1.00D-01 BMatC= 5.65D-02 BMatP= 2.27D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.797D+00 0.203D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.797D+00 0.203D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.69D-03 MaxDP=1.83D-01 DE= 2.25D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3867.69806321806 Delta-E= 0.413566594478 Rises=F Damp=F DIIS: error= 1.09D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -3868.13408266015 IErMin= 5 ErrMin= 1.51D-02 ErrMax= 1.09D-01 EMaxC= 1.00D-01 BMatC= 7.43D-01 BMatP= 2.27D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D+00 0.279D+00 Coeff-En: 0.869D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D+00 0.279D+00 Coeff: 0.869D-01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.50D-03 MaxDP=1.25D-01 DE= 4.14D-01 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.10455820938 Delta-E= -0.406494991321 Rises=F Damp=F DIIS: error= 3.60D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -3868.13408266015 IErMin= 5 ErrMin= 1.51D-02 ErrMax= 3.60D-02 EMaxC= 1.00D-01 BMatC= 7.93D-02 BMatP= 2.27D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.458D+00 0.206D+00 Coeff-En: 0.000D+00 0.336D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.458D+00 0.206D+00 Coeff: 0.000D+00 0.336D+00 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.11D-03 MaxDP=3.86D-02 DE=-4.06D-01 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.15310197753 Delta-E= -0.048543768148 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.15310197753 IErMin= 9 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 7.16D-04 BMatP= 2.27D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: 0.106D-03-0.568D-02 0.198D-02-0.150D-01 0.938D-01-0.203D-01 Coeff-Com: 0.177D-01-0.270D-02 0.930D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.103D-03-0.555D-02 0.193D-02-0.147D-01 0.916D-01-0.198D-01 Coeff: 0.173D-01-0.264D-02 0.932D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=7.41D-03 DE=-4.85D-02 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.15385442109 Delta-E= -0.000752443565 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.15385442109 IErMin=10 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 7.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.246D-02-0.375D-02 0.947D-03-0.345D-02 0.262D-02-0.202D-01 Coeff-Com: 0.322D-02-0.203D-01 0.290D+00 0.749D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.245D-02-0.374D-02 0.944D-03-0.344D-02 0.262D-02-0.202D-01 Coeff: 0.321D-02-0.202D-01 0.289D+00 0.749D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=8.45D-05 MaxDP=1.77D-03 DE=-7.52D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.15386713657 Delta-E= -0.000012715477 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.15386713657 IErMin=10 ErrMin= 2.47D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.267D-03-0.670D-03 0.311D-03-0.395D-03 0.324D-02-0.492D-02 Coeff-Com: 0.937D-04-0.523D-02 0.670D-01 0.355D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.286D+00 0.714D+00 Coeff: 0.266D-03-0.668D-03 0.310D-03-0.394D-03 0.323D-02-0.491D-02 Coeff: 0.935D-04-0.521D-02 0.668D-01 0.355D+00 0.586D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=6.45D-04 DE=-1.27D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.15387943246 Delta-E= -0.000012295896 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.15387943246 IErMin=12 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.980D-04 0.743D-04-0.397D-04 0.202D-04 0.806D-03 0.361D-02 Coeff-Com: -0.677D-03-0.126D-02-0.140D-01-0.621D-01 0.444D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.978D-04 0.741D-04-0.396D-04 0.202D-04 0.805D-03 0.360D-02 Coeff: -0.676D-03-0.125D-02-0.140D-01-0.620D-01 0.443D-01 0.103D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=4.05D-04 DE=-1.23D-05 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.15388111025 Delta-E= -0.000001677786 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.15388111025 IErMin=13 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 1.56D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.169D-03-0.106D-03 0.288D-04 0.937D-05 0.620D-03 0.243D-02 Coeff-Com: -0.969D-03 0.493D-02-0.237D-01-0.829D-01-0.621D-01 0.346D+00 Coeff-Com: 0.815D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.119D+00 Coeff-En: 0.881D+00 Coeff: 0.169D-03-0.106D-03 0.288D-04 0.935D-05 0.620D-03 0.243D-02 Coeff: -0.968D-03 0.492D-02-0.237D-01-0.828D-01-0.620D-01 0.346D+00 Coeff: 0.815D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=3.41D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.15388210841 Delta-E= -0.000000998164 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.15388210841 IErMin=14 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-05-0.461D-04 0.813D-05 0.343D-04 0.780D-03 0.394D-03 Coeff-Com: -0.821D-04 0.193D-02-0.484D-02-0.171D-01-0.372D-01-0.242D+00 Coeff-Com: 0.107D+00 0.119D+01 Coeff: -0.796D-05-0.461D-04 0.813D-05 0.343D-04 0.780D-03 0.394D-03 Coeff: -0.821D-04 0.193D-02-0.484D-02-0.171D-01-0.372D-01-0.242D+00 Coeff: 0.107D+00 0.119D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.42D-04 DE=-9.98D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.15388220916 Delta-E= -0.000000100750 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.15388220916 IErMin=14 ErrMin= 2.51D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-05-0.186D-05-0.447D-05-0.348D-05 0.468D-03 0.102D-03 Coeff-Com: 0.379D-04-0.163D-03 0.334D-02-0.152D-02-0.110D-01-0.928D-01 Coeff-Com: -0.357D-01 0.332D+00 0.806D+00 Coeff: -0.947D-05-0.186D-05-0.447D-05-0.348D-05 0.468D-03 0.102D-03 Coeff: 0.379D-04-0.163D-03 0.334D-02-0.152D-02-0.110D-01-0.928D-01 Coeff: -0.357D-01 0.332D+00 0.806D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=4.55D-05 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.15388225862 Delta-E= -0.000000049455 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.15388225862 IErMin=16 ErrMin= 3.77D-06 ErrMax= 3.77D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-05 0.323D-05 0.471D-06-0.333D-05 0.491D-04-0.647D-04 Coeff-Com: 0.921D-05-0.706D-04 0.158D-02 0.306D-02 0.369D-02 0.910D-02 Coeff-Com: -0.221D-01-0.930D-01 0.113D+00 0.985D+00 Coeff: -0.318D-05 0.323D-05 0.471D-06-0.333D-05 0.491D-04-0.647D-04 Coeff: 0.921D-05-0.706D-04 0.158D-02 0.306D-02 0.369D-02 0.910D-02 Coeff: -0.221D-01-0.930D-01 0.113D+00 0.985D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=8.65D-07 MaxDP=1.72D-05 DE=-4.95D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.15388226146 Delta-E= -0.000000002843 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.15388226146 IErMin=17 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 8.56D-11 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.272D-05 0.456D-06-0.539D-06-0.454D-04-0.310D-04 Coeff-Com: -0.589D-07 0.509D-05-0.120D-04 0.118D-02 0.223D-02 0.107D-01 Coeff-Com: -0.363D-03-0.530D-01-0.590D-01 0.320D+00 0.778D+00 Coeff: -0.114D-05 0.272D-05 0.456D-06-0.539D-06-0.454D-04-0.310D-04 Coeff: -0.589D-07 0.509D-05-0.120D-04 0.118D-02 0.223D-02 0.107D-01 Coeff: -0.363D-03-0.530D-01-0.590D-01 0.320D+00 0.778D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=9.78D-06 DE=-2.84D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.15388226231 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.15388226231 IErMin=18 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 5.90D-11 BMatP= 8.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-05-0.208D-05-0.559D-06 0.227D-05-0.792D-04 0.324D-04 Coeff-Com: -0.188D-05 0.307D-05-0.123D-02-0.185D-02-0.205D-02-0.281D-02 Coeff-Com: 0.175D-01 0.533D-01-0.105D+00-0.631D+00 0.226D+00 0.145D+01 Coeff: 0.228D-05-0.208D-05-0.559D-06 0.227D-05-0.792D-04 0.324D-04 Coeff: -0.188D-05 0.307D-05-0.123D-02-0.185D-02-0.205D-02-0.281D-02 Coeff: 0.175D-01 0.533D-01-0.105D+00-0.631D+00 0.226D+00 0.145D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.97D-05 DE=-8.46D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.15388226344 Delta-E= -0.000000001134 Rises=F Damp=F DIIS: error= 9.07D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3868.15388226344 IErMin=19 ErrMin= 9.07D-07 ErrMax= 9.07D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 5.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05-0.261D-05-0.222D-07 0.100D-05 0.164D-04 0.980D-05 Coeff-Com: 0.596D-06-0.150D-04 0.564D-04-0.613D-03-0.106D-02-0.417D-02 Coeff-Com: -0.248D-02 0.179D-01 0.321D-01-0.229D+00-0.411D+00 0.199D+00 Coeff-Com: 0.140D+01 Coeff: 0.136D-05-0.261D-05-0.222D-07 0.100D-05 0.164D-04 0.980D-05 Coeff: 0.596D-06-0.150D-04 0.564D-04-0.613D-03-0.106D-02-0.417D-02 Coeff: -0.248D-02 0.179D-01 0.321D-01-0.229D+00-0.411D+00 0.199D+00 Coeff: 0.140D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.72D-05 DE=-1.13D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3868.15388226384 Delta-E= -0.000000000394 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.15388226384 IErMin=20 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-06 0.401D-06-0.114D-06-0.252D-06 0.137D-04 0.320D-05 Coeff-Com: 0.585D-07-0.311D-05 0.112D-03-0.355D-04-0.689D-04-0.105D-02 Coeff-Com: -0.234D-02 0.925D-03 0.162D-01-0.263D-01-0.138D+00-0.387D-01 Coeff-Com: 0.385D+00 0.804D+00 Coeff: 0.121D-06 0.401D-06-0.114D-06-0.252D-06 0.137D-04 0.320D-05 Coeff: 0.585D-07-0.311D-05 0.112D-03-0.355D-04-0.689D-04-0.105D-02 Coeff: -0.234D-02 0.925D-03 0.162D-01-0.263D-01-0.138D+00-0.387D-01 Coeff: 0.385D+00 0.804D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=2.29D-06 DE=-3.94D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3868.15388226384 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.15388226384 IErMin=19 ErrMin= 1.36D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.875D-07 0.136D-06-0.280D-07-0.126D-05-0.118D-05-0.543D-06 Coeff-Com: 0.541D-05-0.284D-04 0.391D-04 0.138D-03 0.728D-03 0.177D-03 Coeff-Com: -0.173D-02-0.304D-02 0.227D-01 0.590D-01-0.981D-02-0.216D+00 Coeff-Com: -0.128D-01 0.116D+01 Coeff: -0.875D-07 0.136D-06-0.280D-07-0.126D-05-0.118D-05-0.543D-06 Coeff: 0.541D-05-0.284D-04 0.391D-04 0.138D-03 0.728D-03 0.177D-03 Coeff: -0.173D-02-0.304D-02 0.227D-01 0.590D-01-0.981D-02-0.216D+00 Coeff: -0.128D-01 0.116D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=5.61D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: E= -3868.15388226386 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.15388226386 IErMin=20 ErrMin= 2.26D-08 ErrMax= 2.26D-08 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-07 0.706D-07-0.359D-05-0.611D-06-0.290D-06 0.227D-05 Coeff-Com: -0.459D-04-0.177D-04 0.105D-05 0.479D-03 0.745D-03-0.137D-03 Coeff-Com: -0.486D-02 0.368D-02 0.466D-01 0.163D-01-0.141D+00-0.168D+00 Coeff-Com: 0.347D+00 0.900D+00 Coeff: -0.717D-07 0.706D-07-0.359D-05-0.611D-06-0.290D-06 0.227D-05 Coeff: -0.459D-04-0.177D-04 0.105D-05 0.479D-03 0.745D-03-0.137D-03 Coeff: -0.486D-02 0.368D-02 0.466D-01 0.163D-01-0.141D+00-0.168D+00 Coeff: 0.347D+00 0.900D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=2.74D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: E= -3868.15388226385 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3868.15388226386 IErMin=20 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 6.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-08-0.128D-05 0.103D-06 0.443D-07-0.758D-06-0.131D-04 Coeff-Com: -0.246D-04-0.541D-04 0.215D-04 0.361D-03 0.306D-03-0.176D-02 Coeff-Com: -0.664D-02 0.299D-02 0.121D-01 0.667D-02-0.682D-01-0.252D+00 Coeff-Com: 0.391D+00 0.915D+00 Coeff: -0.270D-08-0.128D-05 0.103D-06 0.443D-07-0.758D-06-0.131D-04 Coeff: -0.246D-04-0.541D-04 0.215D-04 0.361D-03 0.306D-03-0.176D-02 Coeff: -0.664D-02 0.299D-02 0.121D-01 0.667D-02-0.682D-01-0.252D+00 Coeff: 0.391D+00 0.915D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=9.63D-09 MaxDP=1.65D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.15388226 A.U. after 23 cycles Convg = 0.9627D-08 -V/T = 2.0035 KE= 3.854473748836D+03 PE=-1.165709287979D+04 EE= 2.718630130617D+03 Leave Link 502 at Sat Feb 6 19:28:53 2010, MaxMem= 33554432 cpu: 37.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.93061-100.74103-100.74011-100.61671-100.61630 Alpha occ. eigenvalues -- -100.61284 -35.56381 -30.92561 -30.92312 -30.89185 Alpha occ. eigenvalues -- -10.17938 -10.06424 -9.30986 -9.30896 -9.18318 Alpha occ. eigenvalues -- -9.18187 -9.17832 -7.08382 -7.08291 -7.07081 Alpha occ. eigenvalues -- -7.07042 -7.07000 -7.06955 -6.95220 -6.95193 Alpha occ. eigenvalues -- -6.94858 -6.94603 -6.94569 -6.94546 -6.94516 Alpha occ. eigenvalues -- -6.94192 -6.94054 -3.92090 -2.50705 -2.50352 Alpha occ. eigenvalues -- -2.44665 -0.82554 -0.75006 -0.65470 -0.61879 Alpha occ. eigenvalues -- -0.60928 -0.59605 -0.49183 -0.40525 -0.37397 Alpha occ. eigenvalues -- -0.33207 -0.32388 -0.24463 -0.24237 -0.22569 Alpha occ. eigenvalues -- -0.21858 -0.18758 -0.18615 -0.17624 -0.16981 Alpha occ. eigenvalues -- -0.15141 -0.14884 -0.12886 -0.12203 -0.12008 Alpha occ. eigenvalues -- -0.10090 -0.09910 -0.09721 -0.09432 Alpha virt. eigenvalues -- 0.03429 0.04160 0.07675 0.15626 0.15694 Alpha virt. eigenvalues -- 0.16884 0.20456 0.20829 0.24791 0.26999 Alpha virt. eigenvalues -- 0.33300 0.34615 0.35611 0.39266 0.41044 Alpha virt. eigenvalues -- 0.59903 0.62558 0.63525 0.64542 0.67977 Alpha virt. eigenvalues -- 0.70308 0.72031 0.74691 0.76420 0.78949 Alpha virt. eigenvalues -- 0.79231 0.79262 0.81148 0.82106 0.84512 Alpha virt. eigenvalues -- 0.88425 0.89384 0.90652 0.92795 0.93552 Alpha virt. eigenvalues -- 0.96406 0.96741 1.02428 1.06161 1.11208 Alpha virt. eigenvalues -- 1.21606 1.25968 1.41581 1.76578 1.78530 Alpha virt. eigenvalues -- 1.99003 3.18015 3.21071 3.27879 3.30520 Alpha virt. eigenvalues -- 3.32724 23.14986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.124764 0.140448 0.138944 0.138840 -0.006142 0.075727 2 Cl 0.140448 17.354888 -0.038169 -0.038052 0.000205 0.000343 3 Cl 0.138944 -0.038169 17.460765 0.001954 -0.015466 -0.012121 4 Cl 0.138840 -0.038052 0.001954 17.453520 -0.016278 -0.011325 5 C -0.006142 0.000205 -0.015466 -0.016278 6.261552 0.200862 6 C 0.075727 0.000343 -0.012121 -0.011325 0.200862 5.660162 7 H -0.012984 -0.000010 0.000420 0.005927 -0.022412 0.350527 8 H -0.013068 -0.000015 0.007882 0.000508 -0.029531 0.336595 9 Cl -0.041228 -0.000091 0.000175 -0.056417 0.144804 -0.068556 10 Cl -0.041663 -0.000095 -0.065220 0.000246 0.150253 -0.075465 7 8 9 10 1 Ni -0.012984 -0.013068 -0.041228 -0.041663 2 Cl -0.000010 -0.000015 -0.000091 -0.000095 3 Cl 0.000420 0.007882 0.000175 -0.065220 4 Cl 0.005927 0.000508 -0.056417 0.000246 5 C -0.022412 -0.029531 0.144804 0.150253 6 C 0.350527 0.336595 -0.068556 -0.075465 7 H 0.408137 -0.019118 0.003111 0.001363 8 H -0.019118 0.418210 0.001859 0.005607 9 Cl 0.003111 0.001859 16.855552 -0.052954 10 Cl 0.001363 0.005607 -0.052954 16.862012 Mulliken atomic charges: 1 1 Ni 0.496362 2 Cl -0.419453 3 Cl -0.479162 4 Cl -0.478923 5 C -0.667848 6 C -0.456749 7 H 0.285039 8 H 0.291071 9 Cl 0.213746 10 Cl 0.215917 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.496362 2 Cl -0.419453 3 Cl -0.479162 4 Cl -0.478923 5 C -0.667848 6 C 0.119361 7 H 0.000000 8 H 0.000000 9 Cl 0.213746 10 Cl 0.215917 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3316.7204 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8449 Y= 4.3527 Z= -1.2445 Tot= 6.6308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.5827 YY= -106.8615 ZZ= -94.1655 XY= -4.4926 XZ= 1.1510 YZ= -4.5418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0462 YY= 1.6751 ZZ= 14.3711 XY= -4.4926 XZ= 1.1510 YZ= -4.5418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 368.6814 YYY= -212.3804 ZZZ= -126.6141 XYY= 108.2134 XXY= -69.0264 XXZ= -38.6460 XZZ= 95.7022 YZZ= -73.4172 YYZ= -53.4111 XYZ= 4.2770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2185.2394 YYYY= -1990.1234 ZZZZ= -581.3099 XXXY= 216.7429 XXXZ= 114.0124 YYYX= 213.2670 YYYZ= -338.7430 ZZZX= 126.7410 ZZZY= -316.7006 XXYY= -648.1083 XXZZ= -407.0118 YYZZ= -419.1059 XXYZ= -102.9762 YYXZ= 52.9822 ZZXY= 74.6161 N-N= 1.215835118077D+03 E-N=-1.165709288296D+04 KE= 3.854473748836D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:28:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:28:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:28:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:00 2010, MaxMem= 33554432 cpu: 7.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90611683D+00 1.71248558D+00-4.89640870D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001489422 0.032224701 -0.003680034 2 17 -0.000018765 0.011093734 -0.000474336 3 17 -0.000473494 -0.009786628 -0.013555873 4 17 -0.000395222 -0.007995259 -0.012188310 5 6 0.006024706 -0.044338257 -0.110889516 6 6 -0.001327270 -0.044048598 0.154679682 7 1 0.061589382 0.005799872 -0.030416009 8 1 -0.067062499 0.005137023 -0.032546159 9 17 0.006686300 0.024596410 0.023715998 10 17 -0.006512559 0.027317002 0.025354557 ------------------------------------------------------------------- Cartesian Forces: Max 0.154679682 RMS 0.042745395 Leave Link 716 at Sat Feb 6 19:29:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074518043 RMS 0.025459788 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25460D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00931 0.01292 0.01484 0.03033 0.03456 Eigenvalues --- 0.04742 0.05970 0.06307 0.07798 0.09837 Eigenvalues --- 0.11303 0.11303 0.11303 0.11798 0.14933 Eigenvalues --- 0.20978 0.22011 0.24756 0.25000 0.29539 Eigenvalues --- 0.29539 0.32042 0.47088 0.476881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.69381473D-02 EMin= 9.30598763D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.09214611 RMS(Int)= 0.00309541 Iteration 2 RMS(Cart)= 0.00303537 RMS(Int)= 0.00113842 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00113842 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01109 0.00000 -0.02389 -0.02389 4.28469 R2 4.30858 0.00045 0.00000 0.00096 0.00096 4.30954 R3 4.30858 -0.00037 0.00000 -0.00080 -0.00080 4.30778 R4 4.57414 0.02374 0.00000 0.04990 0.04909 4.62323 R5 4.55953 -0.05000 0.00000 -0.11822 -0.11741 4.44211 R6 2.83459 -0.07339 0.00000 -0.08335 -0.08329 2.75130 R7 3.32592 0.01788 0.00000 0.02061 0.02061 3.34652 R8 3.32592 0.01792 0.00000 0.02065 0.02065 3.34656 R9 1.89624 0.06822 0.00000 0.05432 0.05432 1.95055 R10 1.88973 0.07452 0.00000 0.05871 0.05871 1.94844 A1 1.57080 -0.01364 0.00000 -0.01817 -0.01830 1.55250 A2 1.57080 -0.01050 0.00000 -0.01577 -0.01580 1.55500 A3 2.81614 0.00841 0.00000 0.00846 0.00901 2.82515 A4 2.83584 0.00668 0.00000 0.00598 0.00657 2.84241 A5 1.57524 0.01902 0.00000 0.03995 0.03949 1.61473 A6 1.57683 0.00834 0.00000 -0.00104 -0.00051 1.57632 A7 1.56635 0.01321 0.00000 0.02984 0.02946 1.59581 A8 1.56476 0.00588 0.00000 -0.00202 -0.00151 1.56325 A9 1.74051 0.03035 0.00000 0.07260 0.07186 1.81237 A10 1.71712 0.03554 0.00000 0.07968 0.07942 1.79653 A11 2.10482 0.01208 0.00000 0.01828 0.01839 2.12321 A12 2.08333 0.01369 0.00000 0.02031 0.02045 2.10379 A13 2.09503 -0.02577 0.00000 -0.03859 -0.04401 2.05103 A14 1.74777 -0.01346 0.00000 -0.01470 -0.01493 1.73284 A15 1.69104 -0.00397 0.00000 -0.00134 -0.00204 1.68900 A16 2.15154 -0.00699 0.00000 -0.01436 -0.01487 2.13667 A17 2.00645 0.00322 0.00000 0.00850 0.00786 2.01431 A18 2.12520 0.00377 0.00000 0.00586 0.00569 2.13089 D1 1.04454 -0.00612 0.00000 -0.00359 -0.00190 1.04264 D2 -1.09501 0.00183 0.00000 -0.00729 -0.00925 -1.10426 D3 2.62851 0.00796 0.00000 0.05835 0.06040 2.68891 D4 0.48896 0.01591 0.00000 0.05464 0.05305 0.54200 D5 -0.51308 -0.01204 0.00000 -0.04233 -0.04071 -0.55379 D6 -2.65264 -0.00409 0.00000 -0.04604 -0.04805 -2.70069 D7 -0.99622 -0.00111 0.00000 -0.00470 -0.00464 -1.00085 D8 1.16931 -0.00192 0.00000 -0.00287 -0.00315 1.16616 D9 -2.58614 0.01732 0.00000 0.05857 0.05868 -2.52746 D10 -0.42061 0.01651 0.00000 0.06040 0.06016 -0.36045 D11 0.55546 -0.01784 0.00000 -0.06389 -0.06367 0.49179 D12 2.72098 -0.01865 0.00000 -0.06206 -0.06218 2.65880 D13 0.00000 0.01578 0.00000 0.02469 0.02382 0.02382 D14 -3.14158 0.03210 0.00000 0.07826 0.07788 -3.06370 D15 3.14159 -0.03480 0.00000 -0.08851 -0.08789 3.05370 D16 0.00000 -0.01849 0.00000 -0.03494 -0.03383 -0.03383 Item Value Threshold Converged? Maximum Force 0.074518 0.000450 NO RMS Force 0.025460 0.000300 NO Maximum Displacement 0.277445 0.001800 NO RMS Displacement 0.092281 0.001200 NO Predicted change in Energy=-3.820936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.016852 0.169401 0.005214 2 17 0 -1.013623 -2.097836 -0.018041 3 17 0 -3.292727 0.125855 -0.133409 4 17 0 1.258804 0.137954 -0.124689 5 6 0 -1.001333 2.486531 0.790111 6 6 0 -1.006172 2.422649 -0.664402 7 1 0 -0.137189 2.426729 -1.221417 8 1 0 -1.938737 2.423217 -1.104204 9 17 0 0.506834 2.612221 1.709750 10 17 0 -2.521298 2.610246 1.690434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.267359 0.000000 3 Cl 2.280509 3.186287 0.000000 4 Cl 2.279577 3.189679 4.551555 0.000000 5 C 2.446506 4.655070 3.417041 3.385394 0.000000 6 C 2.350665 4.566467 3.284137 3.262090 1.455924 7 H 2.715503 4.763185 4.054036 2.896566 2.190107 8 H 2.675886 4.740834 2.837888 4.050449 2.114512 9 Cl 3.345808 5.242298 4.900604 3.170587 1.770905 10 Cl 3.325815 5.230488 3.177059 4.867860 1.770926 6 7 8 9 10 6 C 0.000000 7 H 1.032188 0.000000 8 H 1.031069 1.805360 0.000000 9 Cl 2.821653 3.006811 3.732945 0.000000 10 Cl 2.806431 3.767828 2.860831 3.028195 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8351678 0.6157469 0.3998525 Leave Link 202 at Sat Feb 6 19:29:00 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1201.0474139588 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:29:01 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:01 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:29:01 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.31905747390 Leave Link 401 at Sat Feb 6 19:29:03 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.17571827546 DIIS: error= 9.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.17571827546 IErMin= 1 ErrMin= 9.00D-03 ErrMax= 9.00D-03 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.131 Goal= None Shift= 0.000 GapD= 0.131 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.41D-03 MaxDP=4.83D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.18550188291 Delta-E= -0.009783607449 Rises=F Damp=F DIIS: error= 6.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.18550188291 IErMin= 2 ErrMin= 6.11D-03 ErrMax= 6.11D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.11D-02 Coeff-Com: 0.101D+00 0.899D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.944D-01 0.906D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=2.91D-02 DE=-9.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.16584062689 Delta-E= 0.019661256027 Rises=F Damp=F DIIS: error= 3.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.18550188291 IErMin= 2 ErrMin= 6.11D-03 ErrMax= 3.27D-02 EMaxC= 1.00D-01 BMatC= 3.46D-02 BMatP= 1.43D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.883D+00 0.117D+00 Coeff: 0.000D+00 0.883D+00 0.117D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=8.25D-04 MaxDP=1.21D-02 DE= 1.97D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.18391165602 Delta-E= -0.018071029139 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.18550188291 IErMin= 2 ErrMin= 6.11D-03 ErrMax= 1.13D-02 EMaxC= 1.00D-01 BMatC= 4.31D-03 BMatP= 1.43D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.638D+00 0.000D+00 0.362D+00 Coeff: 0.000D+00 0.638D+00 0.000D+00 0.362D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.66D-04 MaxDP=8.28D-03 DE=-1.81D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.18663256503 Delta-E= -0.002720909010 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.18663256503 IErMin= 5 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.375D-02 0.145D+00 0.969D-01-0.215D+00 0.977D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.374D-02 0.144D+00 0.966D-01-0.214D+00 0.977D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=7.56D-05 MaxDP=1.14D-03 DE=-2.72D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.18665017395 Delta-E= -0.000017608916 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.18665017395 IErMin= 6 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.965D-03-0.795D-02 0.529D-01-0.164D+00 0.515D+00 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.964D-03-0.794D-02 0.528D-01-0.164D+00 0.515D+00 0.605D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=7.05D-04 DE=-1.76D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.18665330000 Delta-E= -0.000003126051 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.18665330000 IErMin= 6 ErrMin= 1.23D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 3.02D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.127D-03-0.223D-01-0.270D-02 0.301D-02 0.542D-01 0.336D+00 Coeff-Com: 0.631D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.115D+00 Coeff-En: 0.885D+00 Coeff: 0.127D-03-0.223D-01-0.269D-02 0.301D-02 0.542D-01 0.336D+00 Coeff: 0.632D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.71D-04 DE=-3.13D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.18665480402 Delta-E= -0.000001504021 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.18665480402 IErMin= 8 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.137D-02-0.217D-02 0.603D-02-0.318D-01-0.509D-01 Coeff-Com: 0.194D-01 0.106D+01 Coeff: 0.867D-04-0.137D-02-0.217D-02 0.603D-02-0.318D-01-0.509D-01 Coeff: 0.194D-01 0.106D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.25D-04 DE=-1.50D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.18665492751 Delta-E= -0.000000123490 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.18665492751 IErMin= 9 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-04 0.154D-02 0.119D-02-0.369D-02-0.176D-01-0.753D-01 Coeff-Com: -0.849D-01 0.520D+00 0.659D+00 Coeff: 0.413D-04 0.154D-02 0.119D-02-0.369D-02-0.176D-01-0.753D-01 Coeff: -0.849D-01 0.520D+00 0.659D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=4.26D-05 DE=-1.23D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.18665496419 Delta-E= -0.000000036676 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.18665496419 IErMin=10 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 8.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04 0.169D-02 0.349D-03-0.500D-03 0.502D-03-0.120D-01 Coeff-Com: -0.352D-01-0.119D+00 0.178D+00 0.986D+00 Coeff: -0.178D-04 0.169D-02 0.349D-03-0.500D-03 0.502D-03-0.120D-01 Coeff: -0.352D-01-0.119D+00 0.178D+00 0.986D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=4.50D-05 DE=-3.67D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.18665498411 Delta-E= -0.000000019922 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.18665498411 IErMin=11 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 6.96D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.626D-04-0.734D-04 0.594D-03 0.636D-02 0.205D-01 Coeff-Com: 0.157D-01-0.193D+00-0.176D+00 0.279D+00 0.105D+01 Coeff: -0.244D-04 0.626D-04-0.734D-04 0.594D-03 0.636D-02 0.205D-01 Coeff: 0.157D-01-0.193D+00-0.176D+00 0.279D+00 0.105D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=4.09D-05 DE=-1.99D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.18665499438 Delta-E= -0.000000010269 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.18665499438 IErMin=12 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 6.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-05-0.674D-03-0.246D-03 0.699D-03 0.227D-02 0.139D-01 Coeff-Com: 0.222D-01-0.223D-01-0.150D+00-0.302D+00 0.382D+00 0.105D+01 Coeff: -0.108D-05-0.674D-03-0.246D-03 0.699D-03 0.227D-02 0.139D-01 Coeff: 0.222D-01-0.223D-01-0.150D+00-0.302D+00 0.382D+00 0.105D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=3.41D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.18665499885 Delta-E= -0.000000004467 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.18665499885 IErMin=13 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-05-0.357D-03 0.111D-03-0.589D-03 0.321D-04 0.670D-04 Coeff-Com: 0.308D-02 0.258D-01-0.200D-02-0.110D+00-0.134D+00 0.236D+00 Coeff-Com: 0.981D+00 Coeff: 0.611D-05-0.357D-03 0.111D-03-0.589D-03 0.321D-04 0.670D-04 Coeff: 0.308D-02 0.258D-01-0.200D-02-0.110D+00-0.134D+00 0.236D+00 Coeff: 0.981D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.59D-05 DE=-4.47D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.18665499996 Delta-E= -0.000000001118 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.18665499996 IErMin=14 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-05 0.462D-03-0.111D-03 0.423D-03-0.143D-02-0.552D-02 Coeff-Com: -0.967D-02-0.924D-02 0.666D-01 0.192D+00-0.163D+00-0.597D+00 Coeff-Com: -0.588D-01 0.159D+01 Coeff: -0.236D-05 0.462D-03-0.111D-03 0.423D-03-0.143D-02-0.552D-02 Coeff: -0.967D-02-0.924D-02 0.666D-01 0.192D+00-0.163D+00-0.597D+00 Coeff: -0.588D-01 0.159D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.70D-05 DE=-1.12D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.18665500051 Delta-E= -0.000000000550 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.18665500051 IErMin=15 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-06 0.704D-04-0.151D-04 0.136D-03-0.762D-04-0.113D-03 Coeff-Com: -0.102D-02-0.850D-02 0.495D-02 0.458D-01 0.150D-01-0.111D+00 Coeff-Com: -0.203D+00 0.180D+00 0.108D+01 Coeff: -0.785D-06 0.704D-04-0.151D-04 0.136D-03-0.762D-04-0.113D-03 Coeff: -0.102D-02-0.850D-02 0.495D-02 0.458D-01 0.150D-01-0.111D+00 Coeff: -0.203D+00 0.180D+00 0.108D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=4.57D-06 DE=-5.50D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.18665500056 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.18665500056 IErMin=16 ErrMin= 3.37D-07 ErrMax= 3.37D-07 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-08-0.470D-04 0.112D-04-0.445D-04 0.280D-03 0.797D-03 Coeff-Com: 0.946D-03-0.933D-03-0.752D-02-0.179D-01 0.323D-01 0.608D-01 Coeff-Com: -0.444D-01-0.240D+00 0.421D+00 0.796D+00 Coeff: -0.828D-08-0.470D-04 0.112D-04-0.445D-04 0.280D-03 0.797D-03 Coeff: 0.946D-03-0.933D-03-0.752D-02-0.179D-01 0.323D-01 0.608D-01 Coeff: -0.444D-01-0.240D+00 0.421D+00 0.796D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=1.06D-06 DE=-4.64D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.18665500059 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.18665500059 IErMin=17 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 4.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-06-0.187D-04 0.365D-05-0.271D-04 0.489D-04 0.138D-03 Coeff-Com: 0.306D-03 0.138D-02-0.186D-02-0.116D-01 0.315D-02 0.301D-01 Coeff-Com: 0.277D-01-0.767D-01-0.906D-01 0.131D+00 0.987D+00 Coeff: 0.129D-06-0.187D-04 0.365D-05-0.271D-04 0.489D-04 0.138D-03 Coeff: 0.306D-03 0.138D-02-0.186D-02-0.116D-01 0.315D-02 0.301D-01 Coeff: 0.277D-01-0.767D-01-0.906D-01 0.131D+00 0.987D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=4.57D-07 DE=-3.00D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.18665500057 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3868.18665500059 IErMin=17 ErrMin= 5.78D-08 ErrMax= 6.75D-08 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-06 0.202D-04-0.273D-05 0.151D-04-0.171D-03-0.445D-03 Coeff-Com: -0.449D-03 0.112D-02 0.382D-02 0.692D-02-0.192D-01-0.267D-01 Coeff-Com: 0.351D-01 0.128D+00-0.298D+00-0.420D+00 0.426D+00 0.116D+01 Coeff: 0.107D-06 0.202D-04-0.273D-05 0.151D-04-0.171D-03-0.445D-03 Coeff: -0.449D-03 0.112D-02 0.382D-02 0.692D-02-0.192D-01-0.267D-01 Coeff: 0.351D-01 0.128D+00-0.298D+00-0.420D+00 0.426D+00 0.116D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=5.64D-07 DE= 1.64D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.18665500058 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -3868.18665500059 IErMin=19 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-07 0.751D-05-0.104D-05 0.523D-05-0.157D-04-0.823D-04 Coeff-Com: -0.144D-03-0.502D-04 0.699D-03 0.323D-02-0.203D-02-0.885D-02 Coeff-Com: -0.501D-02 0.249D-01 0.438D-02-0.403D-01-0.255D+00 0.270D-01 Coeff-Com: 0.125D+01 Coeff: -0.413D-07 0.751D-05-0.104D-05 0.523D-05-0.157D-04-0.823D-04 Coeff: -0.144D-03-0.502D-04 0.699D-03 0.323D-02-0.203D-02-0.885D-02 Coeff: -0.501D-02 0.249D-01 0.438D-02-0.403D-01-0.255D+00 0.270D-01 Coeff: 0.125D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.88D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3868.18665500057 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 2.13D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -3868.18665500059 IErMin=20 ErrMin= 2.13D-09 ErrMax= 2.13D-09 EMaxC= 1.00D-01 BMatC= 1.58D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-2.94D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-2.95D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.97D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.00D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.780D-05-0.885D-05 0.440D-04 0.165D-04 0.434D-03 0.176D-03 Coeff-Com: -0.114D-02-0.320D-02 0.223D-02 0.157D-01-0.331D-02-0.126D+00 Coeff-Com: -0.326D-01 0.516D+00 0.632D+00 Coeff: -0.780D-05-0.885D-05 0.440D-04 0.165D-04 0.434D-03 0.176D-03 Coeff: -0.114D-02-0.320D-02 0.223D-02 0.157D-01-0.331D-02-0.126D+00 Coeff: -0.326D-01 0.516D+00 0.632D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.37D-09 MaxDP=2.83D-08 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.18665500 A.U. after 20 cycles Convg = 0.1374D-08 -V/T = 2.0036 KE= 3.854371271441D+03 PE=-1.162727775234D+04 EE= 2.703672411938D+03 Leave Link 502 at Sat Feb 6 19:29:39 2010, MaxMem= 33554432 cpu: 36.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:29:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 7.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91204689D+00 1.70899052D+00-3.46162869D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001112873 0.035640457 0.001457923 2 17 0.000118198 0.007548950 -0.000088110 3 17 0.002791091 0.002248115 -0.005811545 4 17 -0.002766654 0.001496546 -0.006000952 5 6 0.004892867 -0.045398485 -0.086810009 6 6 -0.004018244 -0.038511592 0.106725076 7 1 0.035541908 0.005153840 -0.016689754 8 1 -0.037070599 0.004708092 -0.020680259 9 17 0.007926860 0.013405779 0.013665011 10 17 -0.008528300 0.013708298 0.014232619 ------------------------------------------------------------------- Cartesian Forces: Max 0.106725076 RMS 0.030669482 Leave Link 716 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057020028 RMS 0.015492786 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15493D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.28D-02 DEPred=-3.82D-02 R= 8.58D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9916D-01 Trust test= 8.58D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17694555 RMS(Int)= 0.01346611 Iteration 2 RMS(Cart)= 0.01437802 RMS(Int)= 0.00643458 Iteration 3 RMS(Cart)= 0.00015375 RMS(Int)= 0.00643394 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00643394 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00643394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28469 -0.00755 -0.04778 0.00000 -0.04778 4.23691 R2 4.30954 -0.00248 0.00192 0.00000 0.00192 4.31146 R3 4.30778 -0.00244 -0.00160 0.00000 -0.00160 4.30618 R4 4.62323 -0.01030 0.09818 0.00000 0.09101 4.71424 R5 4.44211 -0.03888 -0.23483 0.00000 -0.22752 4.21459 R6 2.75130 -0.05702 -0.16658 0.00000 -0.16542 2.58587 R7 3.34652 0.01480 0.04121 0.00000 0.04121 3.38774 R8 3.34656 0.01551 0.04129 0.00000 0.04129 3.38786 R9 1.95055 0.03895 0.10864 0.00000 0.10864 2.05919 R10 1.94844 0.04235 0.11742 0.00000 0.11742 2.06586 A1 1.55250 0.00256 -0.03659 0.00000 -0.03742 1.51508 A2 1.55500 0.00212 -0.03160 0.00000 -0.03173 1.52326 A3 2.82515 0.00536 0.01801 0.00000 0.02123 2.84638 A4 2.84241 0.00480 0.01314 0.00000 0.01689 2.85930 A5 1.61473 0.00012 0.07897 0.00000 0.07533 1.69006 A6 1.57632 -0.00427 -0.00103 0.00000 0.00314 1.57946 A7 1.59581 -0.00088 0.05893 0.00000 0.05618 1.65199 A8 1.56325 -0.00361 -0.00302 0.00000 0.00083 1.56408 A9 1.81237 0.01390 0.14371 0.00000 0.13800 1.95037 A10 1.79653 0.01465 0.15883 0.00000 0.15617 1.95270 A11 2.12321 0.00570 0.03679 0.00000 0.03934 2.16255 A12 2.10379 0.00541 0.04091 0.00000 0.04375 2.14754 A13 2.05103 -0.01323 -0.08801 0.00000 -0.11679 1.93423 A14 1.73284 -0.00500 -0.02986 0.00000 -0.03108 1.70177 A15 1.68900 -0.00125 -0.00408 0.00000 -0.00832 1.68068 A16 2.13667 -0.00420 -0.02974 0.00000 -0.03283 2.10384 A17 2.01431 0.00229 0.01572 0.00000 0.01139 2.02570 A18 2.13089 0.00137 0.01139 0.00000 0.01028 2.14117 D1 1.04264 -0.00273 -0.00380 0.00000 0.00483 1.04747 D2 -1.10426 -0.00047 -0.01850 0.00000 -0.02881 -1.13307 D3 2.68891 0.00736 0.12079 0.00000 0.13201 2.82092 D4 0.54200 0.00963 0.10610 0.00000 0.09837 0.64038 D5 -0.55379 -0.00740 -0.08141 0.00000 -0.07348 -0.62726 D6 -2.70069 -0.00513 -0.09611 0.00000 -0.10711 -2.80781 D7 -1.00085 -0.00137 -0.00927 0.00000 -0.00904 -1.00989 D8 1.16616 -0.00156 -0.00630 0.00000 -0.00791 1.15826 D9 -2.52746 0.00448 0.11735 0.00000 0.11765 -2.40981 D10 -0.36045 0.00429 0.12032 0.00000 0.11879 -0.24166 D11 0.49179 -0.00715 -0.12733 0.00000 -0.12584 0.36595 D12 2.65880 -0.00734 -0.12436 0.00000 -0.12471 2.53410 D13 0.02382 0.00615 0.04764 0.00000 0.04125 0.06507 D14 -3.06370 0.01710 0.15577 0.00000 0.15176 -2.91194 D15 3.05370 -0.01748 -0.17578 0.00000 -0.17034 2.88335 D16 -0.03383 -0.00654 -0.06766 0.00000 -0.05983 -0.09366 Item Value Threshold Converged? Maximum Force 0.057020 0.000450 NO RMS Force 0.015493 0.000300 NO Maximum Displacement 0.547274 0.001800 NO RMS Displacement 0.181985 0.001200 NO Predicted change in Energy=-7.212631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021340 0.142794 0.019603 2 17 0 -1.011771 -2.097982 -0.056136 3 17 0 -3.259864 0.020422 -0.403958 4 17 0 1.223953 0.056867 -0.359724 5 6 0 -1.000280 2.503800 0.824948 6 6 0 -1.016060 2.304587 -0.528767 7 1 0 -0.087676 2.304413 -1.099291 8 1 0 -2.000720 2.310211 -1.003651 9 17 0 0.481543 2.872003 1.764336 10 17 0 -2.470079 2.899851 1.771988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.242076 0.000000 3 Cl 2.281528 3.108463 0.000000 4 Cl 2.278731 3.119936 4.484183 0.000000 5 C 2.494668 4.685385 3.575346 3.512569 0.000000 6 C 2.230266 4.427868 3.204317 3.177811 1.368386 7 H 2.606961 4.617706 3.970249 2.705327 2.138995 8 H 2.589195 4.616056 2.681084 3.986316 2.093354 9 Cl 3.570901 5.499533 5.179879 3.603859 1.792714 10 Cl 3.573662 5.517884 3.694539 5.125683 1.792777 6 7 8 9 10 6 C 0.000000 7 H 1.089677 0.000000 8 H 1.093207 1.915442 0.000000 9 Cl 2.796980 2.974312 3.760185 0.000000 10 Cl 2.786034 3.778179 2.876134 2.951763 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8664774 0.5398485 0.3704755 Leave Link 202 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1179.9975715667 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:29:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.33319307809 Leave Link 401 at Sat Feb 6 19:29:49 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.16835081490 DIIS: error= 2.10D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.16835081490 IErMin= 1 ErrMin= 2.10D-02 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.26D-02 MaxDP=2.10D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.61579241679 Delta-E= 1.552558398113 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.16835081490 IErMin= 1 ErrMin= 2.10D-02 ErrMax= 2.52D-01 EMaxC= 1.00D+00 BMatC= 2.55D+00 BMatP= 4.99D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D+00 0.230D-01 Coeff: 0.977D+00 0.230D-01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.49D-03 MaxDP=7.47D-02 DE= 1.55D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.19050885600 Delta-E= -1.574716439220 Rises=F Damp=F DIIS: error= 2.81D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.19050885600 IErMin= 1 ErrMin= 2.10D-02 ErrMax= 2.81D-02 EMaxC= 1.00D+00 BMatC= 2.86D-02 BMatP= 4.99D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-01 0.808D-01 0.838D+00 Coeff: 0.807D-01 0.808D-01 0.838D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=2.10D-02 DE=-1.57D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.20547179975 Delta-E= -0.014962943743 Rises=F Damp=F DIIS: error= 1.00D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.20547179975 IErMin= 4 ErrMin= 1.00D-02 ErrMax= 1.00D-02 EMaxC= 1.00D+00 BMatC= 3.72D-03 BMatP= 2.86D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03 0.120D-01 0.325D+00 0.664D+00 Coeff: -0.475D-03 0.120D-01 0.325D+00 0.664D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=6.74D-04 MaxDP=1.59D-02 DE=-1.50D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.20696894922 Delta-E= -0.001497149474 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.20696894922 IErMin= 5 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D+00 BMatC= 7.47D-04 BMatP= 3.72D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02-0.181D-02 0.135D+00 0.416D+00 0.454D+00 Coeff: -0.287D-02-0.181D-02 0.135D+00 0.416D+00 0.454D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=9.07D-03 DE=-1.50D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.20783687862 Delta-E= -0.000867929402 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.20783687862 IErMin= 6 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D+00 BMatC= 6.78D-05 BMatP= 7.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02-0.140D-02 0.653D-01 0.133D+00 0.185D+00 0.620D+00 Coeff: -0.156D-02-0.140D-02 0.653D-01 0.133D+00 0.185D+00 0.620D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.21D-05 MaxDP=1.31D-03 DE=-8.68D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.20788398151 Delta-E= -0.000047102889 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.20788398151 IErMin= 7 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D+00 BMatC= 5.09D-06 BMatP= 6.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03-0.303D-03 0.572D-02-0.397D-01-0.148D-01 0.353D+00 Coeff-Com: 0.696D+00 Coeff: -0.143D-03-0.303D-03 0.572D-02-0.397D-01-0.148D-01 0.353D+00 Coeff: 0.696D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=7.51D-04 DE=-4.71D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.20788768714 Delta-E= -0.000003705629 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.20788768714 IErMin= 7 ErrMin= 2.50D-04 ErrMax= 2.83D-04 EMaxC= 1.00D+00 BMatC= 3.81D-06 BMatP= 5.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-04 0.384D-05-0.521D-02-0.261D-01-0.183D-01 0.138D+00 Coeff-Com: 0.387D+00 0.525D+00 Coeff: -0.255D-04 0.384D-05-0.521D-02-0.261D-01-0.183D-01 0.138D+00 Coeff: 0.387D+00 0.525D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=3.12D-04 DE=-3.71D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.20789084696 Delta-E= -0.000003159821 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.20789084696 IErMin= 9 ErrMin= 6.11D-05 ErrMax= 6.11D-05 EMaxC= 1.00D+00 BMatC= 2.07D-07 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-04 0.681D-04-0.509D-02-0.770D-02-0.843D-02 0.822D-02 Coeff-Com: 0.520D-01 0.174D+00 0.786D+00 Coeff: 0.682D-04 0.681D-04-0.509D-02-0.770D-02-0.843D-02 0.822D-02 Coeff: 0.520D-01 0.174D+00 0.786D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.51D-04 DE=-3.16D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.20789129154 Delta-E= -0.000000444576 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.20789129154 IErMin=10 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D+00 BMatC= 2.24D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-04 0.105D-05 0.754D-03 0.323D-02 0.238D-02-0.333D-01 Coeff-Com: -0.805D-01-0.116D+00 0.426D-01 0.118D+01 Coeff: 0.286D-04 0.105D-05 0.754D-03 0.323D-02 0.238D-02-0.333D-01 Coeff: -0.805D-01-0.116D+00 0.426D-01 0.118D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.28D-04 DE=-4.45D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.20789149272 Delta-E= -0.000000201182 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.20789149272 IErMin=11 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D+00 BMatC= 4.75D-09 BMatP= 2.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04-0.140D-04 0.121D-02 0.127D-02 0.158D-02-0.671D-03 Coeff-Com: -0.924D-02-0.576D-01-0.170D+00 0.188D+00 0.105D+01 Coeff: -0.153D-04-0.140D-04 0.121D-02 0.127D-02 0.158D-02-0.671D-03 Coeff: -0.924D-02-0.576D-01-0.170D+00 0.188D+00 0.105D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=8.12D-05 DE=-2.01D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.20789155153 Delta-E= -0.000000058812 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.20789155153 IErMin=12 ErrMin= 7.13D-06 ErrMax= 7.13D-06 EMaxC= 1.00D+00 BMatC= 1.95D-09 BMatP= 4.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04-0.186D-05 0.956D-04-0.626D-03-0.395D-03 0.122D-01 Coeff-Com: 0.275D-01 0.219D-01-0.593D-01-0.401D+00 0.381D+00 0.102D+01 Coeff: -0.172D-04-0.186D-05 0.956D-04-0.626D-03-0.395D-03 0.122D-01 Coeff: 0.275D-01 0.219D-01-0.593D-01-0.401D+00 0.381D+00 0.102D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=6.96D-05 DE=-5.88D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.20789157819 Delta-E= -0.000000026659 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.20789157819 IErMin=13 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D+00 BMatC= 6.99D-10 BMatP= 1.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-06 0.248D-05-0.272D-03-0.558D-03-0.586D-03 0.316D-02 Coeff-Com: 0.985D-02 0.219D-01 0.302D-01-0.170D+00-0.172D+00 0.317D+00 Coeff-Com: 0.961D+00 Coeff: 0.544D-06 0.248D-05-0.272D-03-0.558D-03-0.586D-03 0.316D-02 Coeff: 0.985D-02 0.219D-01 0.302D-01-0.170D+00-0.172D+00 0.317D+00 Coeff: 0.961D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=4.14D-05 DE=-2.67D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.20789158679 Delta-E= -0.000000008604 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.20789158679 IErMin=14 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D+00 BMatC= 2.01D-10 BMatP= 6.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-05 0.474D-06-0.617D-04 0.389D-03 0.278D-03-0.485D-02 Coeff-Com: -0.109D-01-0.687D-02 0.258D-01 0.128D+00-0.179D+00-0.300D+00 Coeff-Com: 0.180D+00 0.117D+01 Coeff: 0.522D-05 0.474D-06-0.617D-04 0.389D-03 0.278D-03-0.485D-02 Coeff: -0.109D-01-0.687D-02 0.258D-01 0.128D+00-0.179D+00-0.300D+00 Coeff: 0.180D+00 0.117D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=3.17D-05 DE=-8.60D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.20789159046 Delta-E= -0.000000003663 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.20789159046 IErMin=15 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D+00 BMatC= 5.25D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-06-0.686D-06 0.136D-03 0.377D-03 0.326D-03-0.256D-02 Coeff-Com: -0.723D-02-0.106D-01-0.135D-01 0.108D+00 0.565D-01-0.166D+00 Coeff-Com: -0.448D+00 0.317D-01 0.145D+01 Coeff: 0.705D-06-0.686D-06 0.136D-03 0.377D-03 0.326D-03-0.256D-02 Coeff: -0.723D-02-0.106D-01-0.135D-01 0.108D+00 0.565D-01-0.166D+00 Coeff: -0.448D+00 0.317D-01 0.145D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.46D-05 DE=-3.66D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.20789159165 Delta-E= -0.000000001190 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.20789159165 IErMin=16 ErrMin= 6.06D-07 ErrMax= 6.06D-07 EMaxC= 1.00D+00 BMatC= 1.92D-11 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-06-0.266D-06 0.523D-04 0.711D-04 0.593D-04-0.238D-03 Coeff-Com: -0.947D-03-0.128D-02-0.642D-02 0.149D-01 0.321D-01-0.887D-02 Coeff-Com: -0.140D+00-0.122D+00 0.361D+00 0.872D+00 Coeff: -0.314D-06-0.266D-06 0.523D-04 0.711D-04 0.593D-04-0.238D-03 Coeff: -0.947D-03-0.128D-02-0.642D-02 0.149D-01 0.321D-01-0.887D-02 Coeff: -0.140D+00-0.122D+00 0.361D+00 0.872D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=4.62D-06 DE=-1.19D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.20789159169 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.20789159169 IErMin=17 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D+00 BMatC= 2.32D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-06-0.928D-08 0.566D-05-0.159D-04-0.172D-04 0.252D-03 Coeff-Com: 0.558D-03 0.125D-02-0.118D-02-0.989D-02 0.539D-02 0.225D-01 Coeff-Com: 0.242D-02-0.629D-01-0.564D-01 0.457D+00 0.641D+00 Coeff: -0.266D-06-0.928D-08 0.566D-05-0.159D-04-0.172D-04 0.252D-03 Coeff: 0.558D-03 0.125D-02-0.118D-02-0.989D-02 0.539D-02 0.225D-01 Coeff: 0.242D-02-0.629D-01-0.564D-01 0.457D+00 0.641D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=1.23D-06 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.20789159171 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.63D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.20789159171 IErMin=18 ErrMin= 7.63D-08 ErrMax= 7.63D-08 EMaxC= 1.00D+00 BMatC= 1.38D-13 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-07 0.450D-07-0.647D-05-0.108D-04-0.978D-05 0.473D-04 Coeff-Com: 0.127D-03 0.255D-03 0.416D-03-0.207D-02-0.394D-02 0.275D-02 Coeff-Com: 0.175D-01 0.123D-01-0.418D-01-0.104D+00 0.881D-02 0.111D+01 Coeff: 0.275D-07 0.450D-07-0.647D-05-0.108D-04-0.978D-05 0.473D-04 Coeff: 0.127D-03 0.255D-03 0.416D-03-0.207D-02-0.394D-02 0.275D-02 Coeff: 0.175D-01 0.123D-01-0.418D-01-0.104D+00 0.881D-02 0.111D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=4.65D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.20789159170 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3868.20789159171 IErMin=19 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D+00 BMatC= 4.48D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-07-0.169D-07 0.769D-06 0.771D-05 0.768D-05-0.940D-04 Coeff-Com: -0.196D-03-0.570D-03 0.340D-03 0.405D-02 0.474D-03-0.873D-02 Coeff-Com: -0.881D-02 0.126D-01 0.397D-01-0.111D+00-0.211D+00-0.433D+00 Coeff-Com: 0.172D+01 Coeff: 0.614D-07-0.169D-07 0.769D-06 0.771D-05 0.768D-05-0.940D-04 Coeff: -0.196D-03-0.570D-03 0.340D-03 0.405D-02 0.474D-03-0.873D-02 Coeff: -0.881D-02 0.126D-01 0.397D-01-0.111D+00-0.211D+00-0.433D+00 Coeff: 0.172D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=6.34D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3868.20789159170 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -3868.20789159171 IErMin=20 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D+00 BMatC= 1.17D-14 BMatP= 4.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-07-0.177D-07 0.137D-05 0.368D-05 0.458D-05-0.225D-04 Coeff-Com: -0.612D-04-0.167D-03-0.466D-04 0.111D-02 0.116D-02-0.258D-02 Coeff-Com: -0.547D-02 0.380D-03 0.170D-01 0.445D-03-0.407D-01-0.298D+00 Coeff-Com: 0.249D+00 0.108D+01 Coeff: 0.121D-07-0.177D-07 0.137D-05 0.368D-05 0.458D-05-0.225D-04 Coeff: -0.612D-04-0.167D-03-0.466D-04 0.111D-02 0.116D-02-0.258D-02 Coeff: -0.547D-02 0.380D-03 0.170D-01 0.445D-03-0.407D-01-0.298D+00 Coeff: 0.249D+00 0.108D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.37D-07 DE= 2.73D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3868.20789159172 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.97D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.20789159172 IErMin=20 ErrMin= 3.97D-09 ErrMax= 3.97D-09 EMaxC= 1.00D+00 BMatC= 2.63D-15 BMatP= 1.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.55D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.60D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.73D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.39D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.192D-05 0.213D-04-0.257D-04-0.120D-03 0.279D-03 0.647D-04 Coeff-Com: -0.812D-03-0.124D-02 0.119D-02 0.163D-01 0.137D-01-0.697D-01 Coeff-Com: -0.158D+00 0.523D+00 0.675D+00 Coeff: -0.192D-05 0.213D-04-0.257D-04-0.120D-03 0.279D-03 0.647D-04 Coeff: -0.812D-03-0.124D-02 0.119D-02 0.163D-01 0.137D-01-0.697D-01 Coeff: -0.158D+00 0.523D+00 0.675D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=4.97D-08 DE=-1.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.20789159 A.U. after 21 cycles Convg = 0.2525D-08 -V/T = 2.0036 KE= 3.854376801167D+03 PE=-1.158484110424D+04 EE= 2.682258839912D+03 Leave Link 502 at Sat Feb 6 19:30:27 2010, MaxMem= 33554432 cpu: 38.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:30:28 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:30:28 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:30:34 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91083082D+00 1.66543270D+00-4.84075227D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000646173 0.034678524 0.005376992 2 17 0.000532158 -0.000719896 0.001617413 3 17 0.003125776 0.010389155 0.000359143 4 17 -0.003060305 0.008661477 -0.000198955 5 6 0.003172884 -0.030155947 -0.017740806 6 6 -0.006464472 -0.033123600 0.003792074 7 1 -0.005503030 0.004325610 0.002465685 8 1 0.008287037 0.003808122 -0.002386786 9 17 0.010624177 0.001133130 0.002993728 10 17 -0.011360400 0.001003425 0.003721512 ------------------------------------------------------------------- Cartesian Forces: Max 0.034678524 RMS 0.011882923 Leave Link 716 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032065795 RMS 0.008371599 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83716D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00818 0.01122 0.01492 0.03074 0.03420 Eigenvalues --- 0.04855 0.05470 0.06302 0.06914 0.08777 Eigenvalues --- 0.10671 0.11298 0.11303 0.11367 0.15270 Eigenvalues --- 0.21014 0.22938 0.24694 0.25023 0.28468 Eigenvalues --- 0.29539 0.33589 0.44235 0.473831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40788511D-02 EMin= 8.17870680D-03 Quartic linear search produced a step of -0.03720. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.07747867 RMS(Int)= 0.02688613 Iteration 2 RMS(Cart)= 0.03128033 RMS(Int)= 0.00068619 Iteration 3 RMS(Cart)= 0.00009638 RMS(Int)= 0.00068212 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23691 0.00067 0.00178 -0.00244 -0.00066 4.23625 R2 4.31146 -0.00369 -0.00007 -0.02611 -0.02619 4.28528 R3 4.30618 -0.00331 0.00006 -0.02371 -0.02365 4.28252 R4 4.71424 -0.03207 -0.00339 -0.33767 -0.34055 4.37369 R5 4.21459 -0.02291 0.00846 -0.31768 -0.30930 3.90529 R6 2.58587 -0.00004 0.00615 -0.02971 -0.02428 2.56159 R7 3.38774 0.01058 -0.00153 0.03691 0.03537 3.42311 R8 3.38786 0.01150 -0.00154 0.03974 0.03820 3.42606 R9 2.05919 -0.00598 -0.00404 0.00275 -0.00129 2.05790 R10 2.06586 -0.00641 -0.00437 0.00318 -0.00119 2.06467 A1 1.51508 0.01404 0.00139 0.05170 0.05314 1.56822 A2 1.52326 0.01184 0.00118 0.04047 0.04145 1.56471 A3 2.84638 -0.00344 -0.00079 -0.02196 -0.02433 2.82205 A4 2.85930 -0.00063 -0.00063 -0.01570 -0.01791 2.84139 A5 1.69006 -0.01210 -0.00280 -0.03273 -0.03406 1.65600 A6 1.57946 -0.01383 -0.00012 -0.05981 -0.06048 1.51898 A7 1.65199 -0.01110 -0.00209 -0.02897 -0.02982 1.62218 A8 1.56408 -0.01179 -0.00003 -0.05352 -0.05416 1.50992 A9 1.95037 -0.00194 -0.00513 0.01051 0.00602 1.95639 A10 1.95270 -0.00225 -0.00581 0.00715 0.00166 1.95436 A11 2.16255 -0.00174 -0.00146 -0.01010 -0.01139 2.15116 A12 2.14754 -0.00230 -0.00163 -0.00731 -0.00887 2.13867 A13 1.93423 0.00431 0.00435 0.01311 0.01772 1.95195 A14 1.70177 0.00438 0.00116 0.03383 0.03529 1.73705 A15 1.68068 0.00454 0.00031 0.03863 0.03957 1.72024 A16 2.10384 -0.00069 0.00122 -0.01718 -0.01555 2.08829 A17 2.02570 0.00287 -0.00042 0.02693 0.02687 2.05257 A18 2.14117 -0.00276 -0.00038 -0.01786 -0.01965 2.12152 D1 1.04747 0.00037 -0.00018 0.00934 0.00927 1.05674 D2 -1.13307 -0.00211 0.00107 -0.02156 -0.02041 -1.15348 D3 2.82092 0.00623 -0.00491 0.06353 0.05918 2.88010 D4 0.64038 0.00375 -0.00366 0.03263 0.02950 0.66988 D5 -0.62726 -0.00236 0.00273 -0.02546 -0.02325 -0.65051 D6 -2.80781 -0.00484 0.00399 -0.05636 -0.05292 -2.86072 D7 -1.00989 -0.00043 0.00034 -0.01186 -0.01208 -1.02197 D8 1.15826 -0.00124 0.00029 -0.01370 -0.01278 1.14547 D9 -2.40981 -0.00349 -0.00438 0.00006 -0.00577 -2.41558 D10 -0.24166 -0.00430 -0.00442 -0.00179 -0.00647 -0.24814 D11 0.36595 0.00181 0.00468 -0.04130 -0.03639 0.32956 D12 2.53410 0.00100 0.00464 -0.04315 -0.03710 2.49700 D13 0.06507 -0.00269 -0.00153 -0.01528 -0.01667 0.04841 D14 -2.91194 0.00135 -0.00565 0.03932 0.03304 -2.87890 D15 2.88335 -0.00085 0.00634 -0.03046 -0.02365 2.85971 D16 -0.09366 0.00319 0.00223 0.02415 0.02606 -0.06760 Item Value Threshold Converged? Maximum Force 0.032066 0.000450 NO RMS Force 0.008372 0.000300 NO Maximum Displacement 0.351871 0.001800 NO RMS Displacement 0.104980 0.001200 NO Predicted change in Energy=-1.518043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.023581 0.222011 0.054126 2 17 0 -1.006285 -2.019373 0.018857 3 17 0 -3.239622 0.206624 -0.426766 4 17 0 1.198215 0.232382 -0.392237 5 6 0 -1.002242 2.407844 0.814638 6 6 0 -1.021071 2.205622 -0.525598 7 1 0 -0.088200 2.228132 -1.086978 8 1 0 -1.991190 2.229614 -1.027615 9 17 0 0.506737 2.792536 1.739994 10 17 0 -2.495055 2.811576 1.760926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.241728 0.000000 3 Cl 2.267671 3.184562 0.000000 4 Cl 2.266214 3.177927 4.438046 0.000000 5 C 2.314455 4.498170 3.375251 3.321325 0.000000 6 C 2.066592 4.259957 2.987931 2.972658 1.355537 7 H 2.490297 4.484089 3.801820 2.473974 2.117526 8 H 2.477277 4.485424 2.451956 3.816405 2.098495 9 Cl 3.433893 5.329730 5.041526 3.402784 1.811432 10 Cl 3.432819 5.346897 3.482262 4.992854 1.812994 6 7 8 9 10 6 C 0.000000 7 H 1.088992 0.000000 8 H 1.092578 1.903917 0.000000 9 Cl 2.794919 2.943514 3.770434 0.000000 10 Cl 2.787113 3.774111 2.892839 3.001925 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8586534 0.5863148 0.3945978 Leave Link 202 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1204.8790356970 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82926 NUsed= 87451 NTot= 87483 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.36426389090 Leave Link 401 at Sat Feb 6 19:30:37 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87348 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113867. IEnd= 147274 IEndB= 147274 NGot= 33554432 MDV= 10409052 LenX= 10409052 LenY= 10395155 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.21848775575 DIIS: error= 1.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.21848775575 IErMin= 1 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.27D-02 MaxDP=2.00D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.64714631585 Delta-E= 1.571341439898 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.01D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.21848775575 IErMin= 1 ErrMin= 1.05D-02 ErrMax= 2.01D-01 EMaxC= 1.00D+00 BMatC= 2.69D+00 BMatP= 2.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D+00 0.139D-01 Coeff: 0.986D+00 0.139D-01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.85D-03 MaxDP=8.35D-02 DE= 1.57D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.22457496999 Delta-E= -1.577428654141 Rises=F Damp=F DIIS: error= 8.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.22457496999 IErMin= 3 ErrMin= 8.54D-03 ErrMax= 8.54D-03 EMaxC= 1.00D+00 BMatC= 4.33D-03 BMatP= 2.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-01 0.319D-01 0.910D+00 Coeff: 0.577D-01 0.319D-01 0.910D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.92D-04 MaxDP=1.08D-02 DE=-1.58D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.22551760924 Delta-E= -0.000942639248 Rises=F Damp=F DIIS: error= 6.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.22551760924 IErMin= 4 ErrMin= 6.00D-03 ErrMax= 6.00D-03 EMaxC= 1.00D+00 BMatC= 2.50D-03 BMatP= 4.33D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-03 0.764D-02 0.514D+00 0.479D+00 Coeff: -0.624D-03 0.764D-02 0.514D+00 0.479D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=1.09D-02 DE=-9.43D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.22721984163 Delta-E= -0.001702232392 Rises=F Damp=F DIIS: error= 7.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.22721984163 IErMin= 5 ErrMin= 7.08D-04 ErrMax= 7.08D-04 EMaxC= 1.00D+00 BMatC= 9.67D-05 BMatP= 2.50D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02-0.154D-03 0.199D+00 0.263D+00 0.540D+00 Coeff: -0.219D-02-0.154D-03 0.199D+00 0.263D+00 0.540D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=3.03D-03 DE=-1.70D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.22732528574 Delta-E= -0.000105444109 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.22732528574 IErMin= 6 ErrMin= 2.73D-04 ErrMax= 2.73D-04 EMaxC= 1.00D+00 BMatC= 7.33D-06 BMatP= 9.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02-0.540D-03 0.960D-01 0.122D+00 0.280D+00 0.504D+00 Coeff: -0.116D-02-0.540D-03 0.960D-01 0.122D+00 0.280D+00 0.504D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=8.35D-04 DE=-1.05D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.22733181354 Delta-E= -0.000006527802 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.22733181354 IErMin= 7 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D+00 BMatC= 1.56D-06 BMatP= 7.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-05-0.125D-03-0.947D-02-0.331D-01-0.710D-01 0.164D+00 Coeff-Com: 0.950D+00 Coeff: -0.219D-05-0.125D-03-0.947D-02-0.331D-01-0.710D-01 0.164D+00 Coeff: 0.950D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=5.78D-04 DE=-6.53D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.22733404406 Delta-E= -0.000002230520 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.22733404406 IErMin= 8 ErrMin= 6.36D-05 ErrMax= 6.36D-05 EMaxC= 1.00D+00 BMatC= 3.47D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.513D-04-0.195D-01-0.365D-01-0.836D-01 0.158D-01 Coeff-Com: 0.583D+00 0.541D+00 Coeff: 0.157D-03 0.513D-04-0.195D-01-0.365D-01-0.836D-01 0.158D-01 Coeff: 0.583D+00 0.541D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.22D-04 DE=-2.23D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.22733466185 Delta-E= -0.000000617788 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.22733466185 IErMin= 9 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D+00 BMatC= 1.98D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04 0.126D-04 0.114D-02 0.594D-02 0.939D-02-0.309D-01 Coeff-Com: -0.174D+00 0.105D-01 0.118D+01 Coeff: 0.181D-04 0.126D-04 0.114D-02 0.594D-02 0.939D-02-0.309D-01 Coeff: -0.174D+00 0.105D-01 0.118D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=1.65D-04 DE=-6.18D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.22733476968 Delta-E= -0.000000107830 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.22733476968 IErMin= 9 ErrMin= 1.33D-05 ErrMax= 2.45D-05 EMaxC= 1.00D+00 BMatC= 3.59D-08 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04-0.830D-05 0.381D-02 0.624D-02 0.125D-01-0.228D-01 Coeff-Com: -0.152D+00-0.525D-01 0.448D+00 0.757D+00 Coeff: -0.108D-04-0.830D-05 0.381D-02 0.624D-02 0.125D-01-0.228D-01 Coeff: -0.152D+00-0.525D-01 0.448D+00 0.757D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=6.12D-05 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.22733480865 Delta-E= -0.000000038974 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.22733480865 IErMin=11 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D+00 BMatC= 2.45D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-05-0.569D-05 0.164D-02 0.107D-02 0.311D-02-0.378D-02 Coeff-Com: -0.187D-01-0.170D-01-0.736D-01 0.303D+00 0.804D+00 Coeff: -0.857D-05-0.569D-05 0.164D-02 0.107D-02 0.311D-02-0.378D-02 Coeff: -0.187D-01-0.170D-01-0.736D-01 0.303D+00 0.804D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=2.24D-05 DE=-3.90D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.22733481465 Delta-E= -0.000000005997 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.22733481465 IErMin=12 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D+00 BMatC= 1.22D-09 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-05 0.145D-05-0.515D-03-0.490D-03-0.502D-03 0.494D-02 Coeff-Com: 0.184D-01-0.278D-02-0.721D-01-0.527D-01 0.663D-01 0.104D+01 Coeff: -0.115D-05 0.145D-05-0.515D-03-0.490D-03-0.502D-03 0.494D-02 Coeff: 0.184D-01-0.278D-02-0.721D-01-0.527D-01 0.663D-01 0.104D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=1.71D-05 DE=-6.00D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.22733481770 Delta-E= -0.000000003055 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.22733481770 IErMin=13 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D+00 BMatC= 8.00D-11 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-05 0.979D-06-0.349D-03-0.355D-03-0.113D-02-0.395D-03 Coeff-Com: 0.322D-02 0.638D-02 0.224D-01-0.695D-01-0.189D+00-0.170D+00 Coeff-Com: 0.140D+01 Coeff: 0.343D-05 0.979D-06-0.349D-03-0.355D-03-0.113D-02-0.395D-03 Coeff: 0.322D-02 0.638D-02 0.224D-01-0.695D-01-0.189D+00-0.170D+00 Coeff: 0.140D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=1.63D-05 DE=-3.05D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.22733481903 Delta-E= -0.000000001323 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.22733481903 IErMin=14 ErrMin= 7.58D-07 ErrMax= 7.58D-07 EMaxC= 1.00D+00 BMatC= 1.89D-11 BMatP= 8.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-06-0.429D-06 0.177D-03 0.246D-03 0.192D-03-0.240D-02 Coeff-Com: -0.863D-02 0.167D-02 0.438D-01 0.818D-03-0.919D-01-0.500D+00 Coeff-Com: 0.401D+00 0.115D+01 Coeff: 0.921D-06-0.429D-06 0.177D-03 0.246D-03 0.192D-03-0.240D-02 Coeff: -0.863D-02 0.167D-02 0.438D-01 0.818D-03-0.919D-01-0.500D+00 Coeff: 0.401D+00 0.115D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=6.12D-07 MaxDP=1.15D-05 DE=-1.32D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.22733481941 Delta-E= -0.000000000383 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.22733481941 IErMin=15 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D+00 BMatC= 2.28D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-06-0.184D-06 0.102D-03 0.145D-03 0.279D-03-0.521D-03 Coeff-Com: -0.311D-02-0.864D-03 0.922D-02 0.981D-02 0.302D-02-0.914D-01 Coeff-Com: -0.104D+00 0.281D+00 0.896D+00 Coeff: -0.414D-06-0.184D-06 0.102D-03 0.145D-03 0.279D-03-0.521D-03 Coeff: -0.311D-02-0.864D-03 0.922D-02 0.981D-02 0.302D-02-0.914D-01 Coeff: -0.104D+00 0.281D+00 0.896D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.31D-06 DE=-3.83D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.22733481945 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.22733481945 IErMin=16 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D+00 BMatC= 8.70D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-06-0.254D-07 0.205D-04 0.258D-04 0.873D-04 0.139D-03 Coeff-Com: -0.161D-03-0.543D-03-0.257D-02 0.477D-02 0.176D-01 0.360D-01 Coeff-Com: -0.112D+00-0.518D-01 0.400D+00 0.708D+00 Coeff: -0.321D-06-0.254D-07 0.205D-04 0.258D-04 0.873D-04 0.139D-03 Coeff: -0.161D-03-0.543D-03-0.257D-02 0.477D-02 0.176D-01 0.360D-01 Coeff: -0.112D+00-0.518D-01 0.400D+00 0.708D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=7.95D-07 DE=-4.46D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.22733481943 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 9.44D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.22733481945 IErMin=17 ErrMin= 9.44D-08 ErrMax= 9.44D-08 EMaxC= 1.00D+00 BMatC= 2.72D-13 BMatP= 8.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-06 0.669D-07-0.490D-04-0.770D-04-0.147D-03 0.294D-03 Coeff-Com: 0.153D-02 0.537D-03-0.526D-02-0.379D-02 0.303D-02 0.510D-01 Coeff-Com: 0.284D-01-0.153D+00-0.366D+00 0.125D+00 0.132D+01 Coeff: 0.177D-06 0.669D-07-0.490D-04-0.770D-04-0.147D-03 0.294D-03 Coeff: 0.153D-02 0.537D-03-0.526D-02-0.379D-02 0.303D-02 0.510D-01 Coeff: 0.284D-01-0.153D+00-0.366D+00 0.125D+00 0.132D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.04D-06 DE= 2.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.22733481943 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -3868.22733481945 IErMin=18 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D+00 BMatC= 2.90D-14 BMatP= 2.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-07 0.143D-07-0.230D-05-0.121D-05-0.544D-05-0.332D-04 Coeff-Com: 0.114D-04 0.669D-04 0.705D-03-0.111D-02-0.522D-02-0.771D-02 Coeff-Com: 0.218D-01 0.171D-01-0.425D-01-0.157D+00-0.121D+00 0.129D+01 Coeff: 0.323D-07 0.143D-07-0.230D-05-0.121D-05-0.544D-05-0.332D-04 Coeff: 0.114D-04 0.669D-04 0.705D-03-0.111D-02-0.522D-02-0.771D-02 Coeff: 0.218D-01 0.171D-01-0.425D-01-0.157D+00-0.121D+00 0.129D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=4.23D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.22733481945 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -3868.22733481945 IErMin=19 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D+00 BMatC= 1.87D-14 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.74D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.84D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.85D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.85D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.608D-06-0.106D-04-0.465D-05-0.418D-06 0.144D-03 0.721D-04 Coeff-Com: -0.451D-03-0.470D-02 0.312D-02 0.935D-02 0.941D-02-0.349D-01 Coeff-Com: -0.797D-01 0.168D+00 0.930D+00 Coeff: 0.608D-06-0.106D-04-0.465D-05-0.418D-06 0.144D-03 0.721D-04 Coeff: -0.451D-03-0.470D-02 0.312D-02 0.935D-02 0.941D-02-0.349D-01 Coeff: -0.797D-01 0.168D+00 0.930D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=8.68D-08 DE=-1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.22733482 A.U. after 19 cycles Convg = 0.4570D-08 -V/T = 2.0036 KE= 3.854380076498D+03 PE=-1.163427758086D+04 EE= 2.706791133841D+03 Leave Link 502 at Sat Feb 6 19:31:12 2010, MaxMem= 33554432 cpu: 35.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:31:13 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:31:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 8.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91571947D+00 1.21748168D+00-1.20814590D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001176556 0.039909942 0.008359547 2 17 -0.000133564 -0.002682251 0.001346904 3 17 -0.001795114 -0.000015066 0.000484347 4 17 0.002151626 -0.001150400 -0.000220911 5 6 0.000873300 -0.033050079 0.005809148 6 6 -0.004196434 -0.024299231 -0.022595288 7 1 -0.005991431 0.007820799 0.001674915 8 1 0.008381554 0.007918716 0.000011047 9 17 0.002465076 0.003092964 0.002483142 10 17 -0.002931569 0.002454607 0.002647150 ------------------------------------------------------------------- Cartesian Forces: Max 0.039909942 RMS 0.011838132 Leave Link 716 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030730829 RMS 0.006539034 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65390D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.94D-02 DEPred=-1.52D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4967D+00 Trust test= 1.28D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00885 0.01217 0.01619 0.01831 0.03379 Eigenvalues --- 0.03455 0.05054 0.06291 0.07307 0.09178 Eigenvalues --- 0.10713 0.11302 0.11360 0.11687 0.14955 Eigenvalues --- 0.21080 0.24610 0.24859 0.26135 0.29071 Eigenvalues --- 0.29539 0.41423 0.43687 0.473961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.79539458D-02 EMin= 8.84712719D-03 Quartic linear search produced a step of 0.63559. Iteration 1 RMS(Cart)= 0.05993649 RMS(Int)= 0.06738603 Iteration 2 RMS(Cart)= 0.05175281 RMS(Int)= 0.03145768 Iteration 3 RMS(Cart)= 0.04892857 RMS(Int)= 0.00498430 Iteration 4 RMS(Cart)= 0.00066427 RMS(Int)= 0.00495590 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00495590 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00495590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23625 0.00266 -0.00042 0.02023 0.01981 4.25606 R2 4.28528 0.00165 -0.01664 0.01695 0.00031 4.28559 R3 4.28252 0.00215 -0.01503 0.02207 0.00704 4.28956 R4 4.37369 -0.03073 -0.21645 -0.44602 -0.66056 3.71312 R5 3.90529 -0.00599 -0.19659 -0.05407 -0.25066 3.65463 R6 2.56159 0.01981 -0.01543 0.05200 0.03385 2.59544 R7 3.42311 0.00398 0.02248 0.02334 0.04582 3.46893 R8 3.42606 0.00434 0.02428 0.02542 0.04970 3.47577 R9 2.05790 -0.00584 -0.00082 -0.01128 -0.01210 2.04580 R10 2.06467 -0.00727 -0.00075 -0.01469 -0.01544 2.04923 A1 1.56822 0.00054 0.03377 0.00701 0.04038 1.60860 A2 1.56471 -0.00122 0.02634 -0.00250 0.02328 1.58798 A3 2.82205 -0.00752 -0.01546 -0.04994 -0.06799 2.75407 A4 2.84139 -0.00152 -0.01139 -0.01902 -0.03274 2.80865 A5 1.65600 0.00111 -0.02165 -0.00532 -0.02554 1.63046 A6 1.51898 -0.00059 -0.03844 -0.00167 -0.03939 1.47959 A7 1.62218 0.00217 -0.01895 0.00398 -0.01325 1.60893 A8 1.50992 0.00091 -0.03442 0.00530 -0.02886 1.48107 A9 1.95639 -0.00016 0.00382 0.02030 0.03000 1.98638 A10 1.95436 -0.00084 0.00105 0.01248 0.01633 1.97069 A11 2.15116 -0.00013 -0.00724 -0.01159 -0.02299 2.12817 A12 2.13867 -0.00077 -0.00564 -0.01316 -0.02233 2.11633 A13 1.95195 -0.00073 0.01126 -0.02246 -0.01658 1.93537 A14 1.73705 0.00997 0.02243 0.11378 0.12927 1.86632 A15 1.72024 0.00968 0.02515 0.11517 0.13629 1.85654 A16 2.08829 0.00083 -0.00988 -0.00276 -0.00427 2.08402 A17 2.05257 0.00184 0.01708 0.00837 0.03291 2.08548 A18 2.12152 -0.00370 -0.01249 -0.01699 -0.04721 2.07432 D1 1.05674 -0.00071 0.00589 0.00424 0.01061 1.06735 D2 -1.15348 0.00109 -0.01297 0.00809 -0.00555 -1.15904 D3 2.88010 -0.00197 0.03761 -0.03271 0.00716 2.88726 D4 0.66988 -0.00018 0.01875 -0.02886 -0.00901 0.66087 D5 -0.65051 0.00010 -0.01478 0.02344 0.00763 -0.64288 D6 -2.86072 0.00189 -0.03363 0.02729 -0.00854 -2.86926 D7 -1.02197 -0.00123 -0.00768 -0.03362 -0.04918 -1.07115 D8 1.14547 0.00076 -0.00813 0.01725 0.01672 1.16220 D9 -2.41558 -0.00211 -0.00367 -0.06427 -0.07748 -2.49306 D10 -0.24814 -0.00011 -0.00411 -0.01340 -0.01157 -0.25971 D11 0.32956 -0.00129 -0.02313 -0.00980 -0.03881 0.29075 D12 2.49700 0.00071 -0.02358 0.04107 0.02710 2.52410 D13 0.04841 0.00077 -0.01059 0.07288 0.06103 0.10943 D14 -2.87890 0.00645 0.02100 0.13278 0.14777 -2.73112 D15 2.85971 -0.00568 -0.01503 -0.11438 -0.12467 2.73504 D16 -0.06760 0.00000 0.01657 -0.05448 -0.03792 -0.10551 Item Value Threshold Converged? Maximum Force 0.030731 0.000450 NO RMS Force 0.006539 0.000300 NO Maximum Displacement 0.417043 0.001800 NO RMS Displacement 0.147380 0.001200 NO Predicted change in Energy=-2.184587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.024162 0.342144 0.098339 2 17 0 -0.999753 -1.908478 0.179357 3 17 0 -3.245698 0.387491 -0.355310 4 17 0 1.201389 0.389332 -0.345857 5 6 0 -1.004847 2.187154 0.773906 6 6 0 -1.024790 2.146076 -0.598784 7 1 0 -0.100324 2.272248 -1.147822 8 1 0 -1.965860 2.270876 -1.122951 9 17 0 0.514120 2.617586 1.710491 10 17 0 -2.512370 2.612539 1.737978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.252212 0.000000 3 Cl 2.267835 3.256012 0.000000 4 Cl 2.269937 3.225028 4.447098 0.000000 5 C 1.964899 4.138565 3.087933 3.058351 0.000000 6 C 1.933948 4.128625 2.843296 2.847103 1.373450 7 H 2.476226 4.477594 3.751501 2.425485 2.125662 8 H 2.469484 4.482897 2.402998 3.765043 2.128057 9 Cl 3.184804 5.012129 4.834985 3.109022 1.835680 10 Cl 3.171415 5.015666 3.141729 4.803855 1.839297 6 7 8 9 10 6 C 0.000000 7 H 1.082589 0.000000 8 H 1.084407 1.865702 0.000000 9 Cl 2.814838 2.943935 3.781389 0.000000 10 Cl 2.809081 3.776454 2.932631 3.026619 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8352367 0.6766487 0.4367198 Leave Link 202 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1243.7021689736 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:31:22 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82926 NUsed= 87451 NTot= 87483 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:22 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.42669823838 Leave Link 401 at Sat Feb 6 19:31:24 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87348 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113867. IEnd= 147274 IEndB= 147274 NGot= 33554432 MDV= 10409052 LenX= 10409052 LenY= 10395155 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.20970868096 DIIS: error= 1.85D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.20970868096 IErMin= 1 ErrMin= 1.85D-02 ErrMax= 1.85D-02 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 5.50D-02 IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.61D-02 MaxDP=2.83D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.22458358906 Delta-E= 1.985125091893 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.22D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.20970868096 IErMin= 1 ErrMin= 1.85D-02 ErrMax= 2.22D-01 EMaxC= 1.00D+00 BMatC= 3.69D+00 BMatP= 5.50D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D+00 0.210D-01 Coeff: 0.979D+00 0.210D-01 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.49D-03 MaxDP=1.51D-01 DE= 1.99D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.22931407742 Delta-E= -2.004730488353 Rises=F Damp=F DIIS: error= 2.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.22931407742 IErMin= 1 ErrMin= 1.85D-02 ErrMax= 2.12D-02 EMaxC= 1.00D+00 BMatC= 2.82D-02 BMatP= 5.50D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D+00 0.615D-01 0.804D+00 Coeff: 0.134D+00 0.615D-01 0.804D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.03D-03 MaxDP=2.59D-02 DE=-2.00D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.23768861077 Delta-E= -0.008374533359 Rises=F Damp=F DIIS: error= 1.20D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.23768861077 IErMin= 4 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D+00 BMatC= 1.15D-02 BMatP= 2.82D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02 0.143D-01 0.459D+00 0.525D+00 Coeff: 0.189D-02 0.143D-01 0.459D+00 0.525D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=2.95D-02 DE=-8.37D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.24537081876 Delta-E= -0.007682207981 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.24537081876 IErMin= 5 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D+00 BMatC= 1.02D-03 BMatP= 1.15D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02-0.131D-02 0.200D+00 0.321D+00 0.484D+00 Coeff: -0.463D-02-0.131D-02 0.200D+00 0.321D+00 0.484D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=1.03D-02 DE=-7.68D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.24639741158 Delta-E= -0.001026592829 Rises=F Damp=F DIIS: error= 6.63D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.24639741158 IErMin= 6 ErrMin= 6.63D-04 ErrMax= 6.63D-04 EMaxC= 1.00D+00 BMatC= 3.84D-05 BMatP= 1.02D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02-0.126D-02 0.727D-01 0.972D-01 0.157D+00 0.676D+00 Coeff: -0.203D-02-0.126D-02 0.727D-01 0.972D-01 0.157D+00 0.676D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.80D-05 MaxDP=9.73D-04 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.24643003572 Delta-E= -0.000032624134 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.24643003572 IErMin= 7 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D+00 BMatC= 5.27D-06 BMatP= 3.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03 0.719D-04-0.173D-01-0.504D-01-0.853D-01 0.262D+00 Coeff-Com: 0.891D+00 Coeff: 0.148D-03 0.719D-04-0.173D-01-0.504D-01-0.853D-01 0.262D+00 Coeff: 0.891D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.09D-05 MaxDP=8.50D-04 DE=-3.26D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.24643870501 Delta-E= -0.000008669293 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.24643870501 IErMin= 8 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D+00 BMatC= 1.59D-06 BMatP= 5.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03 0.133D-03-0.122D-01-0.228D-01-0.378D-01 0.808D-01 Coeff-Com: 0.377D+00 0.615D+00 Coeff: 0.126D-03 0.133D-03-0.122D-01-0.228D-01-0.378D-01 0.808D-01 Coeff: 0.377D+00 0.615D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=2.63D-04 DE=-8.67D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.24644018941 Delta-E= -0.000001484393 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.24644018941 IErMin= 9 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D+00 BMatC= 1.17D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-04 0.442D-04-0.368D-02-0.622D-03-0.121D-02-0.358D-01 Coeff-Com: -0.420D-01 0.331D+00 0.752D+00 Coeff: 0.701D-04 0.442D-04-0.368D-02-0.622D-03-0.121D-02-0.358D-01 Coeff: -0.420D-01 0.331D+00 0.752D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.25D-04 DE=-1.48D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.24644046334 Delta-E= -0.000000273933 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.24644046334 IErMin=10 ErrMin= 3.35D-05 ErrMax= 3.35D-05 EMaxC= 1.00D+00 BMatC= 8.16D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05-0.123D-04 0.118D-02 0.274D-02 0.389D-02-0.262D-01 Coeff-Com: -0.641D-01 0.630D-01 0.208D+00 0.812D+00 Coeff: 0.159D-05-0.123D-04 0.118D-02 0.274D-02 0.389D-02-0.262D-01 Coeff: -0.641D-01 0.630D-01 0.208D+00 0.812D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=4.54D-05 DE=-2.74D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.24644055130 Delta-E= -0.000000087966 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.24644055130 IErMin=11 ErrMin= 7.76D-06 ErrMax= 7.76D-06 EMaxC= 1.00D+00 BMatC= 5.21D-09 BMatP= 8.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-05-0.111D-04 0.114D-02 0.123D-02 0.178D-02-0.670D-02 Coeff-Com: -0.231D-01-0.965D-02-0.217D-01 0.380D+00 0.677D+00 Coeff: -0.815D-05-0.111D-04 0.114D-02 0.123D-02 0.178D-02-0.670D-02 Coeff: -0.231D-01-0.965D-02-0.217D-01 0.380D+00 0.677D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.27D-05 DE=-8.80D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.24644056520 Delta-E= -0.000000013895 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.24644056520 IErMin=12 ErrMin= 5.30D-06 ErrMax= 5.30D-06 EMaxC= 1.00D+00 BMatC= 1.23D-09 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-05 0.223D-05-0.159D-03-0.386D-03-0.417D-03 0.795D-02 Coeff-Com: 0.132D-01-0.253D-01-0.709D-01-0.199D+00 0.121D+00 0.115D+01 Coeff: -0.528D-05 0.223D-05-0.159D-03-0.386D-03-0.417D-03 0.795D-02 Coeff: 0.132D-01-0.253D-01-0.709D-01-0.199D+00 0.121D+00 0.115D+01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.86D-05 DE=-1.39D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.24644057280 Delta-E= -0.000000007596 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.24644057280 IErMin=13 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D+00 BMatC= 1.24D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-05 0.182D-05-0.237D-03-0.284D-03-0.536D-03 0.934D-05 Coeff-Com: 0.380D-02 0.708D-02 0.120D-01-0.537D-01-0.118D+00-0.154D+00 Coeff-Com: 0.130D+01 Coeff: 0.356D-05 0.182D-05-0.237D-03-0.284D-03-0.536D-03 0.934D-05 Coeff: 0.380D-02 0.708D-02 0.120D-01-0.537D-01-0.118D+00-0.154D+00 Coeff: 0.130D+01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=8.91D-07 MaxDP=1.55D-05 DE=-7.60D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.24644057433 Delta-E= -0.000000001539 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.24644057433 IErMin=14 ErrMin= 7.58D-07 ErrMax= 7.58D-07 EMaxC= 1.00D+00 BMatC= 3.19D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-05-0.592D-07-0.731D-06 0.514D-04 0.103D-03-0.142D-02 Coeff-Com: -0.205D-02 0.445D-02 0.151D-01 0.325D-01-0.375D-01-0.232D+00 Coeff-Com: 0.106D+00 0.111D+01 Coeff: 0.117D-05-0.592D-07-0.731D-06 0.514D-04 0.103D-03-0.142D-02 Coeff: -0.205D-02 0.445D-02 0.151D-01 0.325D-01-0.375D-01-0.232D+00 Coeff: 0.106D+00 0.111D+01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=6.19D-06 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.24644057454 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.24644057454 IErMin=15 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D+00 BMatC= 1.08D-11 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-07-0.200D-06 0.256D-04 0.553D-04 0.118D-03-0.352D-03 Coeff-Com: -0.101D-02-0.482D-03 0.386D-02 0.139D-01 0.280D-02-0.493D-01 Coeff-Com: -0.112D+00 0.326D+00 0.817D+00 Coeff: -0.338D-07-0.200D-06 0.256D-04 0.553D-04 0.118D-03-0.352D-03 Coeff: -0.101D-02-0.482D-03 0.386D-02 0.139D-01 0.280D-02-0.493D-01 Coeff: -0.112D+00 0.326D+00 0.817D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=1.19D-06 DE=-2.09D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.24644057454 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.24644057454 IErMin=16 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D+00 BMatC= 1.04D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-07-0.210D-07 0.471D-05-0.203D-05-0.730D-05 0.728D-04 Coeff-Com: 0.118D-03-0.594D-03-0.696D-03-0.143D-02 0.506D-02 0.130D-01 Coeff-Com: -0.306D-01-0.456D-01 0.155D+00 0.906D+00 Coeff: -0.688D-07-0.210D-07 0.471D-05-0.203D-05-0.730D-05 0.728D-04 Coeff: 0.118D-03-0.594D-03-0.696D-03-0.143D-02 0.506D-02 0.130D-01 Coeff: -0.306D-01-0.456D-01 0.155D+00 0.906D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.45D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.24644057456 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.24644057456 IErMin=17 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D+00 BMatC= 6.20D-14 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-07 0.100D-07-0.336D-06-0.716D-05-0.166D-04 0.713D-04 Coeff-Com: 0.171D-03-0.250D-03-0.740D-03-0.221D-02 0.221D-02 0.115D-01 Coeff-Com: -0.341D-02-0.572D-01-0.744D-02 0.463D+00 0.594D+00 Coeff: -0.310D-07 0.100D-07-0.336D-06-0.716D-05-0.166D-04 0.713D-04 Coeff: 0.171D-03-0.250D-03-0.740D-03-0.221D-02 0.221D-02 0.115D-01 Coeff: -0.341D-02-0.572D-01-0.744D-02 0.463D+00 0.594D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=9.44D-08 DE=-2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.24644057 A.U. after 17 cycles Convg = 0.5591D-08 -V/T = 2.0036 KE= 3.854361314635D+03 PE=-1.171133888155D+04 EE= 2.745028957363D+03 Leave Link 502 at Sat Feb 6 19:31:56 2010, MaxMem= 33554432 cpu: 30.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:31:56 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:31:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:04 2010, MaxMem= 33554432 cpu: 7.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91817491D+00 7.34797767D-01-5.07234303D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001911691 0.022073398 -0.001540002 2 17 -0.000793752 -0.005318539 0.003106020 3 17 -0.005908505 -0.012305751 -0.002852540 4 17 0.005493864 -0.012215059 -0.003846777 5 6 -0.001322796 -0.022087006 0.017278033 6 6 -0.000664184 -0.001301033 -0.027347888 7 1 -0.002527521 0.006535342 0.001724392 8 1 0.003832860 0.007083604 0.002403445 9 17 -0.003376878 0.009142370 0.005697839 10 17 0.003355221 0.008392675 0.005377477 ------------------------------------------------------------------- Cartesian Forces: Max 0.027347888 RMS 0.009694379 Leave Link 716 at Sat Feb 6 19:32:04 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021866479 RMS 0.008727108 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .87271D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.91D-02 DEPred=-2.18D-02 R= 8.75D-01 SS= 1.41D+00 RLast= 7.82D-01 DXNew= 1.4270D+00 2.3467D+00 Trust test= 8.75D-01 RLast= 7.82D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.01488 0.01926 0.02889 0.03307 Eigenvalues --- 0.03509 0.06216 0.06257 0.06603 0.09413 Eigenvalues --- 0.11177 0.11303 0.11377 0.11563 0.15740 Eigenvalues --- 0.20670 0.24631 0.24758 0.28349 0.29539 Eigenvalues --- 0.29701 0.41332 0.43798 0.473821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33599366D-02 EMin= 1.05754393D-02 Quartic linear search produced a step of 0.02492. Iteration 1 RMS(Cart)= 0.08427051 RMS(Int)= 0.00444801 Iteration 2 RMS(Cart)= 0.00445594 RMS(Int)= 0.00201247 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00201246 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00201246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25606 0.00542 0.00049 0.04469 0.04519 4.30125 R2 4.28559 0.00611 0.00001 0.02668 0.02668 4.31227 R3 4.28956 0.00589 0.00018 0.02654 0.02671 4.31627 R4 3.71312 0.00149 -0.01646 -0.17566 -0.19134 3.52178 R5 3.65463 0.00836 -0.00625 -0.00789 -0.01445 3.64018 R6 2.59544 0.02187 0.00084 0.05584 0.05607 2.65152 R7 3.46893 0.00226 0.00114 0.02920 0.03034 3.49927 R8 3.47577 0.00201 0.00124 0.03038 0.03162 3.50739 R9 2.04580 -0.00227 -0.00030 -0.01390 -0.01420 2.03160 R10 2.04923 -0.00367 -0.00038 -0.01704 -0.01742 2.03181 A1 1.60860 -0.01510 0.00101 -0.02415 -0.02171 1.58689 A2 1.58798 -0.01508 0.00058 -0.02635 -0.02329 1.56469 A3 2.75407 -0.01162 -0.00169 -0.05431 -0.05536 2.69871 A4 2.80865 0.00626 -0.00082 0.01860 0.01756 2.82621 A5 1.63046 0.01713 -0.00064 0.05412 0.05455 1.68501 A6 1.47959 0.01462 -0.00098 0.00480 0.00333 1.48293 A7 1.60893 0.01759 -0.00033 0.07095 0.07283 1.68175 A8 1.48107 0.01429 -0.00072 0.00018 -0.00123 1.47984 A9 1.98638 0.00804 0.00075 0.05638 0.05803 2.04442 A10 1.97069 0.00736 0.00041 0.04769 0.04866 2.01934 A11 2.12817 0.00296 -0.00057 -0.01061 -0.01513 2.11304 A12 2.11633 0.00268 -0.00056 -0.00800 -0.01138 2.10496 A13 1.93537 -0.01158 -0.00041 -0.05060 -0.05535 1.88002 A14 1.86632 0.00531 0.00322 0.07273 0.07275 1.93908 A15 1.85654 0.00512 0.00340 0.07750 0.07812 1.93465 A16 2.08402 0.00060 -0.00011 -0.00617 -0.00403 2.07999 A17 2.08548 0.00000 0.00082 0.00398 0.00622 2.09170 A18 2.07432 -0.00226 -0.00118 -0.02254 -0.03041 2.04391 D1 1.06735 0.00014 0.00026 0.02309 0.02269 1.09004 D2 -1.15904 0.00282 -0.00014 0.00262 0.00165 -1.15739 D3 2.88726 -0.00552 0.00018 0.05753 0.05699 2.94425 D4 0.66087 -0.00284 -0.00022 0.03705 0.03595 0.69683 D5 -0.64288 0.00130 0.00019 -0.06159 -0.06028 -0.70316 D6 -2.86926 0.00398 -0.00021 -0.08207 -0.08132 -2.95059 D7 -1.07115 -0.00120 -0.00123 -0.04152 -0.04546 -1.11661 D8 1.16220 0.00245 0.00042 0.02326 0.02562 1.18782 D9 -2.49306 0.00601 -0.00193 0.02915 0.02535 -2.46771 D10 -0.25971 0.00966 -0.00029 0.09393 0.09643 -0.16328 D11 0.29075 -0.01046 -0.00097 -0.13683 -0.14054 0.15022 D12 2.52410 -0.00681 0.00068 -0.07205 -0.06946 2.45465 D13 0.10943 0.00561 0.00152 0.04697 0.04783 0.15727 D14 -2.73112 0.01220 0.00368 0.14294 0.14440 -2.58672 D15 2.73504 -0.01146 -0.00311 -0.12847 -0.12943 2.60561 D16 -0.10551 -0.00487 -0.00094 -0.03250 -0.03287 -0.13838 Item Value Threshold Converged? Maximum Force 0.021866 0.000450 NO RMS Force 0.008727 0.000300 NO Maximum Displacement 0.300482 0.001800 NO RMS Displacement 0.085209 0.001200 NO Predicted change in Energy=-7.986223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021175 0.367291 0.136246 2 17 0 -0.999293 -1.901306 0.319877 3 17 0 -3.221982 0.334155 -0.465976 4 17 0 1.170619 0.322553 -0.504865 5 6 0 -1.007702 2.110240 0.795885 6 6 0 -1.019896 2.144529 -0.606764 7 1 0 -0.104290 2.342900 -1.134118 8 1 0 -1.938736 2.341498 -1.129226 9 17 0 0.487142 2.640005 1.751770 10 17 0 -2.506980 2.615102 1.766520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.276123 0.000000 3 Cl 2.281955 3.248877 0.000000 4 Cl 2.284073 3.214696 4.392789 0.000000 5 C 1.863646 4.039698 3.106414 3.103685 0.000000 6 C 1.926302 4.150647 2.854200 2.851024 1.403122 7 H 2.521415 4.574759 3.768484 2.470456 2.143641 8 H 2.518100 4.580812 2.473064 3.759528 2.150897 9 Cl 3.170200 4.988318 4.898259 3.306074 1.851736 10 Cl 3.149295 4.976328 3.270777 4.892822 1.856031 6 7 8 9 10 6 C 0.000000 7 H 1.075075 0.000000 8 H 1.075188 1.834452 0.000000 9 Cl 2.842419 2.960813 3.778112 0.000000 10 Cl 2.839953 3.776336 2.963631 2.994262 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8267589 0.6573208 0.4397542 Leave Link 202 at Sat Feb 6 19:32:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1238.5564981057 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:32:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46606250241 Leave Link 401 at Sat Feb 6 19:32:06 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.24219359072 DIIS: error= 1.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.24219359072 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 1.78D-02 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.55D-02 MaxDP=2.48D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.85547461272 Delta-E= 2.386718978005 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.80D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.24219359072 IErMin= 1 ErrMin= 1.15D-02 ErrMax= 2.80D-01 EMaxC= 1.00D+00 BMatC= 4.41D+00 BMatP= 1.78D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 0.250D-03 Coeff: 0.100D+01 0.250D-03 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=2.51D-03 MaxDP=4.27D-02 DE= 2.39D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25218816356 Delta-E= -2.396713550838 Rises=F Damp=F DIIS: error= 7.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.25218816356 IErMin= 3 ErrMin= 7.38D-03 ErrMax= 7.38D-03 EMaxC= 1.00D+00 BMatC= 2.60D-03 BMatP= 1.78D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-01 0.184D-01 0.928D+00 Coeff: 0.534D-01 0.184D-01 0.928D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.82D-04 MaxDP=8.00D-03 DE=-2.40D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25302747992 Delta-E= -0.000839316359 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.25302747992 IErMin= 4 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D+00 BMatC= 8.28D-04 BMatP= 2.60D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03 0.595D-02 0.462D+00 0.531D+00 Coeff: 0.487D-03 0.595D-02 0.462D+00 0.531D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.97D-04 MaxDP=1.13D-02 DE=-8.39D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25371010038 Delta-E= -0.000682620464 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25371010038 IErMin= 5 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D+00 BMatC= 1.26D-04 BMatP= 8.28D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.748D-03 0.166D+00 0.331D+00 0.506D+00 Coeff: -0.332D-02 0.748D-03 0.166D+00 0.331D+00 0.506D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=3.83D-03 DE=-6.83D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25384105122 Delta-E= -0.000130950844 Rises=F Damp=F DIIS: error= 5.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25384105122 IErMin= 6 ErrMin= 5.34D-04 ErrMax= 5.34D-04 EMaxC= 1.00D+00 BMatC= 1.98D-05 BMatP= 1.26D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02-0.222D-03 0.897D-01 0.165D+00 0.279D+00 0.468D+00 Coeff: -0.227D-02-0.222D-03 0.897D-01 0.165D+00 0.279D+00 0.468D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=5.70D-04 DE=-1.31D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25385662027 Delta-E= -0.000015569046 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25385662027 IErMin= 7 ErrMin= 7.37D-05 ErrMax= 7.37D-05 EMaxC= 1.00D+00 BMatC= 5.10D-07 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03-0.130D-03-0.622D-03-0.187D-01-0.279D-01 0.324D-01 Coeff-Com: 0.102D+01 Coeff: -0.249D-03-0.130D-03-0.622D-03-0.187D-01-0.279D-01 0.324D-01 Coeff: 0.102D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=2.38D-04 DE=-1.56D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25385765111 Delta-E= -0.000001030837 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25385765111 IErMin= 8 ErrMin= 7.27D-05 ErrMax= 7.27D-05 EMaxC= 1.00D+00 BMatC= 5.05D-07 BMatP= 5.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.742D-05-0.147D-01-0.298D-01-0.440D-01-0.175D-01 Coeff-Com: 0.538D+00 0.568D+00 Coeff: 0.166D-03-0.742D-05-0.147D-01-0.298D-01-0.440D-01-0.175D-01 Coeff: 0.538D+00 0.568D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=2.09D-04 DE=-1.03D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25385815407 Delta-E= -0.000000502961 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25385815407 IErMin= 9 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D+00 BMatC= 6.79D-08 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-04 0.167D-04-0.641D-02-0.589D-02-0.643D-02 0.970D-02 Coeff-Com: 0.337D-01 0.195D+00 0.781D+00 Coeff: 0.772D-04 0.167D-04-0.641D-02-0.589D-02-0.643D-02 0.970D-02 Coeff: 0.337D-01 0.195D+00 0.781D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=5.98D-05 DE=-5.03D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25385822828 Delta-E= -0.000000074214 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25385822828 IErMin=10 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D+00 BMatC= 3.16D-08 BMatP= 6.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-05-0.159D-05 0.205D-02 0.357D-02 0.318D-02-0.469D-02 Coeff-Com: -0.116D+00-0.757D-01 0.334D+00 0.854D+00 Coeff: 0.464D-05-0.159D-05 0.205D-02 0.357D-02 0.318D-02-0.469D-02 Coeff: -0.116D+00-0.757D-01 0.334D+00 0.854D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=3.97D-05 DE=-7.42D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25385826732 Delta-E= -0.000000039036 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25385826732 IErMin=11 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D+00 BMatC= 5.64D-10 BMatP= 3.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04-0.180D-05 0.118D-02 0.125D-02 0.143D-02-0.188D-02 Coeff-Com: -0.186D-01-0.402D-01-0.182D-01 0.881D-01 0.987D+00 Coeff: -0.118D-04-0.180D-05 0.118D-02 0.125D-02 0.143D-02-0.188D-02 Coeff: -0.186D-01-0.402D-01-0.182D-01 0.881D-01 0.987D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.03D-05 DE=-3.90D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25385827133 Delta-E= -0.000000004011 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25385827133 IErMin=12 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D+00 BMatC= 3.99D-10 BMatP= 5.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-05 0.497D-06 0.334D-04 0.740D-05 0.532D-03 0.143D-02 Coeff-Com: 0.142D-01-0.397D-02-0.866D-01-0.168D+00 0.462D+00 0.781D+00 Coeff: -0.870D-05 0.497D-06 0.334D-04 0.740D-05 0.532D-03 0.143D-02 Coeff: 0.142D-01-0.397D-02-0.866D-01-0.168D+00 0.462D+00 0.781D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.24D-05 DE=-4.01D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25385827281 Delta-E= -0.000000001484 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25385827281 IErMin=13 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D+00 BMatC= 4.05D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-05 0.355D-06-0.408D-03-0.513D-03-0.636D-03 0.682D-03 Coeff-Com: 0.114D-01 0.153D-01-0.206D-01-0.663D-01-0.217D+00 0.200D+00 Coeff-Com: 0.108D+01 Coeff: 0.354D-05 0.355D-06-0.408D-03-0.513D-03-0.636D-03 0.682D-03 Coeff: 0.114D-01 0.153D-01-0.206D-01-0.663D-01-0.217D+00 0.200D+00 Coeff: 0.108D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.90D-07 MaxDP=8.57D-06 DE=-1.48D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25385827322 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25385827322 IErMin=14 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D+00 BMatC= 1.08D-11 BMatP= 4.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-05-0.139D-07-0.825D-04-0.688D-04-0.117D-03-0.960D-04 Coeff-Com: -0.489D-03 0.283D-02 0.857D-02 0.192D-01-0.103D+00-0.111D+00 Coeff-Com: 0.197D+00 0.987D+00 Coeff: 0.183D-05-0.139D-07-0.825D-04-0.688D-04-0.117D-03-0.960D-04 Coeff: -0.489D-03 0.283D-02 0.857D-02 0.192D-01-0.103D+00-0.111D+00 Coeff: 0.197D+00 0.987D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.45D-06 DE=-4.09D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25385827327 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 8.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.25385827327 IErMin=15 ErrMin= 8.05D-08 ErrMax= 8.05D-08 EMaxC= 1.00D+00 BMatC= 1.17D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-06-0.326D-07 0.339D-04 0.495D-04 0.617D-04-0.160D-03 Coeff-Com: -0.193D-02-0.115D-02 0.627D-02 0.169D-01-0.247D-02-0.748D-01 Coeff-Com: -0.906D-01 0.393D+00 0.755D+00 Coeff: 0.149D-06-0.326D-07 0.339D-04 0.495D-04 0.617D-04-0.160D-03 Coeff: -0.193D-02-0.115D-02 0.627D-02 0.169D-01-0.247D-02-0.748D-01 Coeff: -0.906D-01 0.393D+00 0.755D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=5.04D-07 DE=-4.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.25385827326 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 7.68D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.25385827327 IErMin=16 ErrMin= 7.68D-08 ErrMax= 7.68D-08 EMaxC= 1.00D+00 BMatC= 5.51D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-06-0.142D-07 0.296D-04 0.283D-04 0.390D-04-0.826D-04 Coeff-Com: -0.851D-03-0.804D-03 0.172D-02 0.549D-02 0.124D-01-0.239D-01 Coeff-Com: -0.747D-01 0.742D-01 0.404D+00 0.603D+00 Coeff: -0.159D-06-0.142D-07 0.296D-04 0.283D-04 0.390D-04-0.826D-04 Coeff: -0.851D-03-0.804D-03 0.172D-02 0.549D-02 0.124D-01-0.239D-01 Coeff: -0.747D-01 0.742D-01 0.404D+00 0.603D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.02D-07 DE= 6.37D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.25385827328 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.25385827328 IErMin=17 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D+00 BMatC= 3.52D-14 BMatP= 5.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-07 0.154D-08 0.349D-05-0.132D-05 0.979D-07 0.489D-05 Coeff-Com: 0.776D-04 0.616D-04-0.744D-03-0.139D-02 0.355D-02 0.672D-02 Coeff-Com: -0.343D-02-0.467D-01-0.232D-01 0.181D+00 0.884D+00 Coeff: -0.821D-07 0.154D-08 0.349D-05-0.132D-05 0.979D-07 0.489D-05 Coeff: 0.776D-04 0.616D-04-0.744D-03-0.139D-02 0.355D-02 0.672D-02 Coeff: -0.343D-02-0.467D-01-0.232D-01 0.181D+00 0.884D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=6.47D-08 DE=-1.64D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25385827 A.U. after 17 cycles Convg = 0.5371D-08 -V/T = 2.0036 KE= 3.854236623926D+03 PE=-1.170050091823D+04 EE= 2.739453937923D+03 Leave Link 502 at Sat Feb 6 19:32:38 2010, MaxMem= 33554432 cpu: 31.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:32:38 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:32:38 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92682566D+00 6.96680741D-01-5.16775097D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001582586 0.002649088 -0.019792691 2 17 -0.000911207 -0.002682833 0.005641616 3 17 -0.002083962 -0.007243307 0.002091638 4 17 0.002167149 -0.005923019 0.002578938 5 6 -0.001967961 0.000638883 0.007084470 6 6 0.000531678 0.003517806 -0.001189553 7 1 0.003225797 0.002515829 0.000688022 8 1 -0.003374118 0.002855822 0.001417526 9 17 -0.000140257 0.001326009 0.000372523 10 17 0.000970295 0.002345722 0.001107512 ------------------------------------------------------------------- Cartesian Forces: Max 0.019792691 RMS 0.004710380 Leave Link 716 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013953273 RMS 0.005058661 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50587D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.42D-03 DEPred=-7.99D-03 R= 9.29D-01 SS= 1.41D+00 RLast= 4.17D-01 DXNew= 2.4000D+00 1.2499D+00 Trust test= 9.29D-01 RLast= 4.17D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01037 0.01547 0.02426 0.03249 0.03495 Eigenvalues --- 0.04637 0.06086 0.06281 0.06415 0.09502 Eigenvalues --- 0.11098 0.11223 0.11303 0.11520 0.15127 Eigenvalues --- 0.18793 0.20627 0.24624 0.26300 0.29061 Eigenvalues --- 0.29539 0.35832 0.43450 0.473741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.71207796D-03 EMin= 1.03660627D-02 Quartic linear search produced a step of 0.08489. Iteration 1 RMS(Cart)= 0.08059568 RMS(Int)= 0.00451303 Iteration 2 RMS(Cart)= 0.00471844 RMS(Int)= 0.00126227 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00126225 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30125 0.00312 0.00384 0.03795 0.04179 4.34304 R2 4.31227 0.00156 0.00227 0.01450 0.01676 4.32903 R3 4.31627 0.00147 0.00227 0.01288 0.01515 4.33142 R4 3.52178 0.00724 -0.01624 0.06907 0.05305 3.57483 R5 3.64018 0.00725 -0.00123 0.03673 0.03548 3.67566 R6 2.65152 0.00058 0.00476 0.00949 0.01398 2.66549 R7 3.49927 0.00046 0.00258 0.01710 0.01967 3.51895 R8 3.50739 0.00043 0.00268 0.01758 0.02026 3.52765 R9 2.03160 0.00288 -0.00121 0.00765 0.00645 2.03805 R10 2.03181 0.00272 -0.00148 0.00705 0.00557 2.03738 A1 1.58689 -0.00740 -0.00184 -0.04459 -0.04971 1.53717 A2 1.56469 -0.00531 -0.00198 -0.03205 -0.03776 1.52694 A3 2.69871 -0.01251 -0.00470 -0.06620 -0.07173 2.62698 A4 2.82621 0.01395 0.00149 0.07506 0.07738 2.90359 A5 1.68501 0.00889 0.00463 0.02198 0.02494 1.70995 A6 1.48293 0.01095 0.00028 0.07972 0.07900 1.56193 A7 1.68175 0.00687 0.00618 0.01031 0.01508 1.69684 A8 1.47984 0.00988 -0.00010 0.08307 0.08077 1.56061 A9 2.04442 0.00005 0.00493 0.02875 0.03329 2.07771 A10 2.01934 0.00257 0.00413 0.04591 0.04995 2.06930 A11 2.11304 0.00006 -0.00128 -0.01102 -0.01396 2.09909 A12 2.10496 -0.00008 -0.00097 -0.00170 -0.00233 2.10263 A13 1.88002 -0.00187 -0.00470 -0.03035 -0.03732 1.84271 A14 1.93908 -0.00052 0.00618 0.02301 0.02879 1.96787 A15 1.93465 0.00149 0.00663 0.02980 0.03599 1.97064 A16 2.07999 -0.00168 -0.00034 -0.01940 -0.01964 2.06034 A17 2.09170 -0.00041 0.00053 -0.01598 -0.01710 2.07461 A18 2.04391 0.00109 -0.00258 0.00285 -0.00291 2.04100 D1 1.09004 0.00112 0.00193 0.03594 0.03687 1.12691 D2 -1.15739 0.00124 0.00014 0.00468 0.00320 -1.15418 D3 2.94425 -0.00632 0.00484 -0.07270 -0.06685 2.87740 D4 0.69683 -0.00620 0.00305 -0.10396 -0.10052 0.59631 D5 -0.70316 0.00627 -0.00512 0.12967 0.12457 -0.57859 D6 -2.95059 0.00639 -0.00690 0.09841 0.09090 -2.85968 D7 -1.11661 -0.00063 -0.00386 -0.03248 -0.03762 -1.15424 D8 1.18782 0.00171 0.00217 0.01696 0.01907 1.20689 D9 -2.46771 0.00011 0.00215 -0.07839 -0.07719 -2.54490 D10 -0.16328 0.00244 0.00819 -0.02895 -0.02049 -0.18378 D11 0.15022 -0.00136 -0.01193 0.04869 0.03632 0.18653 D12 2.45465 0.00097 -0.00590 0.09813 0.09301 2.54766 D13 0.15727 0.00013 0.00406 -0.00981 -0.00550 0.15177 D14 -2.58672 0.00270 0.01226 0.08092 0.09201 -2.49471 D15 2.60561 -0.00369 -0.01099 -0.09218 -0.10176 2.50384 D16 -0.13838 -0.00112 -0.00279 -0.00145 -0.00425 -0.14264 Item Value Threshold Converged? Maximum Force 0.013953 0.000450 NO RMS Force 0.005059 0.000300 NO Maximum Displacement 0.236793 0.001800 NO RMS Displacement 0.080484 0.001200 NO Predicted change in Energy=-4.906572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:46 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021647 0.352930 0.040352 2 17 0 -1.005377 -1.930264 0.302375 3 17 0 -3.265058 0.208850 -0.400362 4 17 0 1.221603 0.216075 -0.409957 5 6 0 -1.010392 2.095144 0.777348 6 6 0 -1.024705 2.178608 -0.630626 7 1 0 -0.106609 2.440038 -1.132511 8 1 0 -1.944841 2.441745 -1.127101 9 17 0 0.482127 2.661554 1.736075 10 17 0 -2.487393 2.652287 1.773755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.298237 0.000000 3 Cl 2.290825 3.189954 0.000000 4 Cl 2.292091 3.173897 4.486677 0.000000 5 C 1.891718 4.053336 3.166801 3.149983 0.000000 6 C 1.945077 4.213513 2.992015 2.991009 1.410518 7 H 2.562992 4.686814 3.935740 2.689284 2.140873 8 H 2.564836 4.694726 2.693872 3.936276 2.149477 9 Cl 3.235206 5.035171 4.962007 3.336561 1.862147 10 Cl 3.231120 5.035981 3.361834 4.945743 1.866754 6 7 8 9 10 6 C 0.000000 7 H 1.078487 0.000000 8 H 1.078136 1.838241 0.000000 9 Cl 2.846938 2.936744 3.759823 0.000000 10 Cl 2.853923 3.762920 2.958657 2.969774 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8215057 0.6424819 0.4257126 Leave Link 202 at Sat Feb 6 19:32:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1225.8296992092 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:32:47 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:47 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47821836038 Leave Link 401 at Sat Feb 6 19:32:49 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.24881067855 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.24881067855 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.83D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.48D-02 MaxDP=2.39D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.75972334548 Delta-E= 2.489087333061 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.85D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.24881067855 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 2.85D-01 EMaxC= 1.00D+00 BMatC= 4.52D+00 BMatP= 1.83D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.110D-03 Coeff: 0.100D+01-0.110D-03 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=2.12D-03 MaxDP=3.55D-02 DE= 2.49D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25518013994 Delta-E= -2.495456794455 Rises=F Damp=F DIIS: error= 5.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.25518013994 IErMin= 3 ErrMin= 5.96D-03 ErrMax= 5.96D-03 EMaxC= 1.00D+00 BMatC= 2.08D-03 BMatP= 1.83D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-01 0.165D-01 0.948D+00 Coeff: 0.357D-01 0.165D-01 0.948D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.96D-04 MaxDP=1.69D-02 DE=-2.50D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25564851932 Delta-E= -0.000468379381 Rises=F Damp=F DIIS: error= 3.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.25564851932 IErMin= 4 ErrMin= 3.42D-03 ErrMax= 3.42D-03 EMaxC= 1.00D+00 BMatC= 1.14D-03 BMatP= 2.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.419D-02 0.506D+00 0.492D+00 Coeff: -0.286D-02 0.419D-02 0.506D+00 0.492D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=9.34D-03 DE=-4.68D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25646383315 Delta-E= -0.000815313832 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25646383315 IErMin= 5 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D+00 BMatC= 1.54D-04 BMatP= 1.14D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02-0.489D-03 0.240D+00 0.286D+00 0.477D+00 Coeff: -0.246D-02-0.489D-03 0.240D+00 0.286D+00 0.477D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.69D-05 MaxDP=1.34D-03 DE=-8.15D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25657307961 Delta-E= -0.000109246456 Rises=F Damp=F DIIS: error= 3.58D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25657307961 IErMin= 6 ErrMin= 3.58D-04 ErrMax= 3.58D-04 EMaxC= 1.00D+00 BMatC= 8.32D-06 BMatP= 1.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02-0.433D-03 0.764D-01 0.597D-01 0.811D-01 0.784D+00 Coeff: -0.114D-02-0.433D-03 0.764D-01 0.597D-01 0.811D-01 0.784D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=9.87D-04 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25657987973 Delta-E= -0.000006800123 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25657987973 IErMin= 7 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D+00 BMatC= 3.12D-06 BMatP= 8.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.310D-04-0.424D-01-0.902D-01-0.196D+00 0.628D+00 Coeff-Com: 0.700D+00 Coeff: 0.220D-03-0.310D-04-0.424D-01-0.902D-01-0.196D+00 0.628D+00 Coeff: 0.700D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=4.72D-04 DE=-6.80D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25658438905 Delta-E= -0.000004509320 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25658438905 IErMin= 8 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 3.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03 0.615D-04-0.277D-01-0.286D-01-0.431D-01 0.111D+00 Coeff-Com: 0.240D+00 0.748D+00 Coeff: 0.168D-03 0.615D-04-0.277D-01-0.286D-01-0.431D-01 0.111D+00 Coeff: 0.240D+00 0.748D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.62D-04 DE=-4.51D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25658530923 Delta-E= -0.000000920178 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25658530923 IErMin= 9 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D+00 BMatC= 4.96D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-04 0.271D-04-0.621D-02 0.805D-03 0.795D-02-0.673D-01 Coeff-Com: -0.174D-01 0.341D+00 0.741D+00 Coeff: 0.862D-04 0.271D-04-0.621D-02 0.805D-03 0.795D-02-0.673D-01 Coeff: -0.174D-01 0.341D+00 0.741D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=7.77D-05 DE=-9.20D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25658540172 Delta-E= -0.000000092488 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25658540172 IErMin=10 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D+00 BMatC= 1.94D-08 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-05 0.138D-05 0.237D-02 0.517D-02 0.911D-02-0.516D-01 Coeff-Com: -0.544D-01 0.588D-01 0.320D+00 0.711D+00 Coeff: 0.815D-05 0.138D-05 0.237D-02 0.517D-02 0.911D-02-0.516D-01 Coeff: -0.544D-01 0.588D-01 0.320D+00 0.711D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.73D-05 DE=-9.25D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25658542650 Delta-E= -0.000000024784 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25658542650 IErMin=11 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D+00 BMatC= 4.04D-10 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-05-0.904D-06 0.113D-02 0.110D-02 0.134D-02-0.530D-02 Coeff-Com: -0.126D-01-0.167D-01 0.926D-03 0.182D+00 0.848D+00 Coeff: -0.634D-05-0.904D-06 0.113D-02 0.110D-02 0.134D-02-0.530D-02 Coeff: -0.126D-01-0.167D-01 0.926D-03 0.182D+00 0.848D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=1.27D-05 DE=-2.48D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25658542918 Delta-E= -0.000000002676 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25658542918 IErMin=12 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D+00 BMatC= 3.76D-10 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-05-0.160D-06-0.177D-03-0.500D-03-0.805D-03 0.828D-02 Coeff-Com: 0.737D-02-0.205D-01-0.602D-01-0.991D-01 0.216D+00 0.950D+00 Coeff: -0.464D-05-0.160D-06-0.177D-03-0.500D-03-0.805D-03 0.828D-02 Coeff: 0.737D-02-0.205D-01-0.602D-01-0.991D-01 0.216D+00 0.950D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=1.04D-05 DE=-2.68D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25658543046 Delta-E= -0.000000001279 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25658543046 IErMin=13 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D+00 BMatC= 8.35D-11 BMatP= 3.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-05-0.692D-07-0.614D-03-0.866D-03-0.146D-02 0.622D-02 Coeff-Com: 0.991D-02-0.228D-03-0.255D-01-0.120D+00-0.279D+00 0.392D+00 Coeff-Com: 0.102D+01 Coeff: 0.225D-05-0.692D-07-0.614D-03-0.866D-03-0.146D-02 0.622D-02 Coeff: 0.991D-02-0.228D-03-0.255D-01-0.120D+00-0.279D+00 0.392D+00 Coeff: 0.102D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=8.80D-06 DE=-1.28D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25658543096 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25658543096 IErMin=14 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D+00 BMatC= 9.48D-12 BMatP= 8.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-05-0.633D-08-0.199D-03-0.241D-03-0.358D-03 0.784D-03 Coeff-Com: 0.225D-02 0.428D-02-0.171D-03-0.275D-01-0.136D+00 0.700D-03 Coeff-Com: 0.368D+00 0.788D+00 Coeff: 0.158D-05-0.633D-08-0.199D-03-0.241D-03-0.358D-03 0.784D-03 Coeff: 0.225D-02 0.428D-02-0.171D-03-0.275D-01-0.136D+00 0.700D-03 Coeff: 0.368D+00 0.788D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.25D-06 DE=-4.98D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25658543099 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.25658543099 IErMin=15 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D+00 BMatC= 2.48D-12 BMatP= 9.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-06 0.224D-07 0.341D-04 0.817D-04 0.203D-03-0.105D-02 Coeff-Com: -0.116D-02 0.243D-02 0.585D-02 0.123D-01-0.147D-01-0.860D-01 Coeff-Com: -0.178D-01 0.393D+00 0.706D+00 Coeff: 0.220D-06 0.224D-07 0.341D-04 0.817D-04 0.203D-03-0.105D-02 Coeff: -0.116D-02 0.243D-02 0.585D-02 0.123D-01-0.147D-01-0.860D-01 Coeff: -0.178D-01 0.393D+00 0.706D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=7.65D-07 DE=-3.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.25658543101 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.25658543101 IErMin=16 ErrMin= 2.85D-08 ErrMax= 2.85D-08 EMaxC= 1.00D+00 BMatC= 2.73D-13 BMatP= 2.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-06 0.605D-08 0.510D-04 0.770D-04 0.148D-03-0.620D-03 Coeff-Com: -0.921D-03 0.435D-03 0.289D-02 0.109D-01 0.151D-01-0.419D-01 Coeff-Com: -0.666D-01 0.506D-01 0.329D+00 0.701D+00 Coeff: -0.148D-06 0.605D-08 0.510D-04 0.770D-04 0.148D-03-0.620D-03 Coeff: -0.921D-03 0.435D-03 0.289D-02 0.109D-01 0.151D-01-0.419D-01 Coeff: -0.666D-01 0.506D-01 0.329D+00 0.701D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=2.18D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.25658543101 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.25658543101 IErMin=16 ErrMin= 2.85D-08 ErrMax= 3.17D-08 EMaxC= 1.00D+00 BMatC= 7.95D-14 BMatP= 2.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-07 0.795D-09 0.752D-05 0.273D-05-0.620D-05 0.185D-04 Coeff-Com: -0.136D-04-0.207D-03-0.301D-03 0.550D-03 0.501D-02 0.317D-02 Coeff-Com: -0.120D-01-0.443D-01-0.300D-01 0.158D+00 0.920D+00 Coeff: -0.635D-07 0.795D-09 0.752D-05 0.273D-05-0.620D-05 0.185D-04 Coeff: -0.136D-04-0.207D-03-0.301D-03 0.550D-03 0.501D-02 0.317D-02 Coeff: -0.120D-01-0.443D-01-0.300D-01 0.158D+00 0.920D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=6.78D-08 DE= 2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25658543 A.U. after 17 cycles Convg = 0.5983D-08 -V/T = 2.0037 KE= 3.854069816566D+03 PE=-1.167488349091D+04 EE= 2.726727389700D+03 Leave Link 502 at Sat Feb 6 19:33:21 2010, MaxMem= 33554432 cpu: 32.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:33:22 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:33:30 2010, MaxMem= 33554432 cpu: 8.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92013799D+00 8.06431472D-01-6.85778750D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001024258 0.005951662 -0.004863030 2 17 -0.000501721 -0.000450618 0.003996472 3 17 0.004630322 0.002414611 -0.001035323 4 17 -0.004606392 0.002369722 -0.001409646 5 6 -0.001293375 0.000438796 0.002788417 6 6 0.000606365 -0.003081818 0.004478648 7 1 0.002723862 -0.001475138 -0.000070907 8 1 -0.003120556 -0.001361296 0.000697062 9 17 0.000016031 -0.002190094 -0.001802125 10 17 0.000521205 -0.002615827 -0.002779568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005951662 RMS 0.002694667 Leave Link 716 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007998097 RMS 0.002932877 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29329D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.73D-03 DEPred=-4.91D-03 R= 5.56D-01 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.4000D+00 1.0425D+00 Trust test= 5.56D-01 RLast= 3.48D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.01599 0.02534 0.03474 0.03659 Eigenvalues --- 0.04527 0.05631 0.05983 0.06992 0.09811 Eigenvalues --- 0.10841 0.11303 0.11552 0.11935 0.14994 Eigenvalues --- 0.16930 0.20623 0.24561 0.28960 0.29063 Eigenvalues --- 0.29590 0.37785 0.43607 0.473751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71619367D-03 EMin= 8.25247058D-03 Quartic linear search produced a step of -0.26709. Iteration 1 RMS(Cart)= 0.05527575 RMS(Int)= 0.00152661 Iteration 2 RMS(Cart)= 0.00152531 RMS(Int)= 0.00061833 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00061833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34304 0.00090 -0.01116 0.02801 0.01685 4.35989 R2 4.32903 -0.00449 -0.00448 -0.01890 -0.02338 4.30566 R3 4.33142 -0.00437 -0.00405 -0.01835 -0.02240 4.30903 R4 3.57483 -0.00499 -0.01417 -0.05230 -0.06654 3.50829 R5 3.67566 -0.00597 -0.00948 -0.02648 -0.03588 3.63978 R6 2.66549 -0.00150 -0.00373 0.00997 0.00622 2.67171 R7 3.51895 -0.00158 -0.00525 0.00323 -0.00203 3.51692 R8 3.52765 -0.00267 -0.00541 0.00071 -0.00470 3.52295 R9 2.03805 0.00199 -0.00172 0.00337 0.00165 2.03970 R10 2.03738 0.00201 -0.00149 0.00249 0.00100 2.03839 A1 1.53717 0.00401 0.01328 -0.00982 0.00553 1.54270 A2 1.52694 0.00404 0.01008 -0.00173 0.01080 1.53773 A3 2.62698 -0.00800 0.01916 -0.06449 -0.04483 2.58215 A4 2.90359 0.00725 -0.02067 0.05335 0.03205 2.93565 A5 1.70995 -0.00154 -0.00666 0.03034 0.02470 1.73465 A6 1.56193 -0.00315 -0.02110 0.01014 -0.01031 1.55162 A7 1.69684 -0.00074 -0.00403 0.03270 0.02993 1.72677 A8 1.56061 -0.00279 -0.02157 0.00728 -0.01350 1.54711 A9 2.07771 -0.00129 -0.00889 -0.00022 -0.00909 2.06862 A10 2.06930 -0.00177 -0.01334 0.00498 -0.00822 2.06108 A11 2.09909 -0.00001 0.00373 -0.00291 0.00090 2.09999 A12 2.10263 -0.00066 0.00062 -0.00300 -0.00220 2.10043 A13 1.84271 0.00280 0.00997 -0.00063 0.00976 1.85247 A14 1.96787 -0.00081 -0.00769 0.00820 0.00054 1.96840 A15 1.97064 -0.00131 -0.00961 0.01229 0.00258 1.97322 A16 2.06034 0.00003 0.00525 -0.00454 0.00092 2.06126 A17 2.07461 -0.00101 0.00457 -0.01602 -0.01117 2.06343 A18 2.04100 0.00179 0.00078 0.01089 0.01235 2.05335 D1 1.12691 0.00109 -0.00985 0.01175 0.00175 1.12866 D2 -1.15418 0.00013 -0.00086 0.00708 0.00619 -1.14799 D3 2.87740 0.00293 0.01785 0.01668 0.03403 2.91143 D4 0.59631 0.00197 0.02685 0.01201 0.03847 0.63478 D5 -0.57859 -0.00298 -0.03327 -0.01991 -0.05274 -0.63133 D6 -2.85968 -0.00394 -0.02428 -0.02458 -0.04831 -2.90799 D7 -1.15424 -0.00022 0.01005 -0.02078 -0.01061 -1.16484 D8 1.20689 0.00028 -0.00509 0.01643 0.01122 1.21811 D9 -2.54490 0.00125 0.02062 0.01959 0.04052 -2.50438 D10 -0.18378 0.00175 0.00547 0.05680 0.06235 -0.12143 D11 0.18653 -0.00152 -0.00970 -0.04952 -0.05928 0.12726 D12 2.54766 -0.00102 -0.02484 -0.01231 -0.03745 2.51021 D13 0.15177 -0.00086 0.00147 -0.00306 -0.00168 0.15009 D14 -2.49471 -0.00311 -0.02458 0.01457 -0.00968 -2.50439 D15 2.50384 0.00331 0.02718 -0.01252 0.01439 2.51823 D16 -0.14264 0.00106 0.00114 0.00511 0.00639 -0.13625 Item Value Threshold Converged? Maximum Force 0.007998 0.000450 NO RMS Force 0.002933 0.000300 NO Maximum Displacement 0.212138 0.001800 NO RMS Displacement 0.055127 0.001200 NO Predicted change in Energy=-1.179059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.019197 0.377479 0.056652 2 17 0 -1.006817 -1.901699 0.414633 3 17 0 -3.226189 0.215494 -0.485847 4 17 0 1.184028 0.224052 -0.510576 5 6 0 -1.011079 2.084829 0.785704 6 6 0 -1.022010 2.178940 -0.624928 7 1 0 -0.100946 2.438289 -1.124327 8 1 0 -1.947261 2.445166 -1.111301 9 17 0 0.482481 2.631340 1.752244 10 17 0 -2.495302 2.623076 1.777093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307153 0.000000 3 Cl 2.278455 3.196714 0.000000 4 Cl 2.280239 3.189770 4.410295 0.000000 5 C 1.856510 4.003763 3.165117 3.156158 0.000000 6 C 1.926090 4.211001 2.955142 2.949792 1.413810 7 H 2.546534 4.693027 3.887881 2.632622 2.145110 8 H 2.549656 4.701930 2.645427 3.885768 2.145905 9 Cl 3.195303 4.955366 4.959797 3.377508 1.861074 10 Cl 3.190848 4.954339 3.384012 4.952396 1.864264 6 7 8 9 10 6 C 0.000000 7 H 1.079361 0.000000 8 H 1.078667 1.846374 0.000000 9 Cl 2.849404 2.941482 3.760079 0.000000 10 Cl 2.852639 3.766342 2.945305 2.977898 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8168984 0.6452942 0.4363407 Leave Link 202 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1230.9885102366 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48141385384 Leave Link 401 at Sat Feb 6 19:33:33 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25612134014 DIIS: error= 6.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25612134014 IErMin= 1 ErrMin= 6.63D-03 ErrMax= 6.63D-03 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 4.84D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.23D-03 MaxDP=2.47D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25769396823 Delta-E= -0.001572628095 Rises=F Damp=F DIIS: error= 4.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25769396823 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 4.12D-03 EMaxC= 1.00D-01 BMatC= 9.19D-04 BMatP= 4.84D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: 0.171D+00 0.829D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.164D+00 0.836D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=2.51D-02 DE=-1.57D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.24740354486 Delta-E= 0.010290423367 Rises=F Damp=F DIIS: error= 2.04D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25769396823 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 2.04D-02 EMaxC= 1.00D-01 BMatC= 2.04D-02 BMatP= 9.19D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.879D+00 0.121D+00 Coeff: 0.000D+00 0.879D+00 0.121D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.59D-04 MaxDP=1.02D-02 DE= 1.03D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25682639478 Delta-E= -0.009422849914 Rises=F Damp=F DIIS: error= 7.10D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.25769396823 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 7.10D-03 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 9.19D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: -0.559D-02 0.568D+00-0.559D-01 0.493D+00 Coeff-En: 0.000D+00 0.643D+00 0.000D+00 0.357D+00 Coeff: -0.593D-03 0.635D+00-0.594D-02 0.372D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=8.22D-03 DE=-9.42D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25823575001 Delta-E= -0.001409355235 Rises=F Damp=F DIIS: error= 6.94D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25823575001 IErMin= 5 ErrMin= 6.94D-04 ErrMax= 6.94D-04 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 9.19D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: -0.144D-02 0.776D-01 0.494D-01-0.198D+00 0.107D+01 Coeff-En: 0.000D+00 0.306D-01 0.000D+00 0.000D+00 0.969D+00 Coeff: -0.143D-02 0.772D-01 0.491D-01-0.197D+00 0.107D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=1.43D-03 DE=-1.41D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25825313850 Delta-E= -0.000017388492 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25825313850 IErMin= 6 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 2.75D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.597D-01 0.384D-01-0.211D+00 0.665D+00 0.567D+00 Coeff: 0.100D-03-0.597D-01 0.384D-01-0.211D+00 0.665D+00 0.567D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.44D-04 DE=-1.74D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25825379602 Delta-E= -0.000000657515 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25825379602 IErMin= 7 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 5.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.337D-01 0.115D-01-0.773D-01 0.217D+00 0.260D+00 Coeff-Com: 0.622D+00 Coeff: 0.149D-03-0.337D-01 0.115D-01-0.773D-01 0.217D+00 0.260D+00 Coeff: 0.622D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=5.53D-05 DE=-6.58D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25825386239 Delta-E= -0.000000066372 Rises=F Damp=F DIIS: error= 4.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25825386239 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 4.13D-06 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 6.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-04-0.286D-02-0.127D-02 0.311D-02-0.180D-01 0.131D-01 Coeff-Com: 0.228D+00 0.778D+00 Coeff: 0.338D-04-0.286D-02-0.127D-02 0.311D-02-0.180D-01 0.131D-01 Coeff: 0.228D+00 0.778D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.17D-05 DE=-6.64D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25825386790 Delta-E= -0.000000005507 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25825386790 IErMin= 8 ErrMin= 4.13D-06 ErrMax= 5.12D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 3.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-05 0.349D-02-0.165D-02 0.112D-01-0.368D-01-0.301D-01 Coeff-Com: -0.170D-01 0.255D+00 0.815D+00 Coeff: -0.790D-05 0.349D-02-0.165D-02 0.112D-01-0.368D-01-0.301D-01 Coeff: -0.170D-01 0.255D+00 0.815D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=8.05D-06 DE=-5.51D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25825387012 Delta-E= -0.000000002224 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25825387012 IErMin=10 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-05 0.537D-03-0.753D-04 0.340D-03 0.807D-03-0.185D-02 Coeff-Com: -0.290D-01-0.113D+00-0.231D-03 0.114D+01 Coeff: -0.476D-05 0.537D-03-0.753D-04 0.340D-03 0.807D-03-0.185D-02 Coeff: -0.290D-01-0.113D+00-0.231D-03 0.114D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=5.01D-06 DE=-2.22D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25825387050 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25825387050 IErMin=11 ErrMin= 6.27D-07 ErrMax= 6.27D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 9.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-06-0.394D-03 0.194D-03-0.165D-02 0.620D-02 0.396D-02 Coeff-Com: -0.696D-02-0.836D-01-0.122D+00 0.385D+00 0.819D+00 Coeff: -0.501D-06-0.394D-03 0.194D-03-0.165D-02 0.620D-02 0.396D-02 Coeff: -0.696D-02-0.836D-01-0.122D+00 0.385D+00 0.819D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=2.26D-06 DE=-3.77D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25825387056 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25825387056 IErMin=12 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 6.93D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-06-0.339D-03 0.144D-03-0.989D-03 0.313D-02 0.238D-02 Coeff-Com: 0.296D-02-0.183D-01-0.597D-01-0.454D-01 0.383D+00 0.733D+00 Coeff: 0.978D-06-0.339D-03 0.144D-03-0.989D-03 0.313D-02 0.238D-02 Coeff: 0.296D-02-0.183D-01-0.597D-01-0.454D-01 0.383D+00 0.733D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.81D-08 MaxDP=1.08D-06 DE=-6.55D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25825387058 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25825387058 IErMin=13 ErrMin= 1.54D-07 ErrMax= 1.54D-07 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 6.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-06-0.736D-04 0.345D-04-0.873D-04-0.279D-04 0.169D-03 Coeff-Com: 0.347D-02 0.139D-01 0.259D-02-0.126D+00-0.353D-01 0.358D+00 Coeff-Com: 0.783D+00 Coeff: 0.719D-06-0.736D-04 0.345D-04-0.873D-04-0.279D-04 0.169D-03 Coeff: 0.347D-02 0.139D-01 0.259D-02-0.126D+00-0.353D-01 0.358D+00 Coeff: 0.783D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=6.64D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25825387059 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25825387059 IErMin=14 ErrMin= 7.28D-08 ErrMax= 7.28D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-06 0.880D-04-0.446D-04 0.272D-03-0.843D-03-0.589D-03 Coeff-Com: -0.557D-03 0.637D-02 0.141D-01-0.307D-02-0.910D-01-0.162D+00 Coeff-Com: 0.745D-01 0.116D+01 Coeff: -0.260D-06 0.880D-04-0.446D-04 0.272D-03-0.843D-03-0.589D-03 Coeff: -0.557D-03 0.637D-02 0.141D-01-0.307D-02-0.910D-01-0.162D+00 Coeff: 0.745D-01 0.116D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=4.18D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25825387058 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.25825387059 IErMin=15 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 3.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-06 0.413D-04-0.184D-04 0.106D-03-0.308D-03-0.244D-03 Coeff-Com: -0.620D-03 0.104D-02 0.522D-02 0.125D-01-0.309D-01-0.100D+00 Coeff-Com: -0.497D-01 0.421D+00 0.743D+00 Coeff: -0.170D-06 0.413D-04-0.184D-04 0.106D-03-0.308D-03-0.244D-03 Coeff: -0.620D-03 0.104D-02 0.522D-02 0.125D-01-0.309D-01-0.100D+00 Coeff: -0.497D-01 0.421D+00 0.743D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=8.19D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25825387 A.U. after 15 cycles Convg = 0.5762D-08 -V/T = 2.0037 KE= 3.854113883540D+03 PE=-1.168511537441D+04 EE= 2.731754726766D+03 Leave Link 502 at Sat Feb 6 19:34:01 2010, MaxMem= 33554432 cpu: 28.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:34:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91765702D+00 8.07717125D-01-6.36571821D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000630310 -0.006297473 -0.010800371 2 17 -0.000187364 0.000583144 0.004872206 3 17 0.001711210 0.001678430 0.000232162 4 17 -0.001754397 0.001520534 0.000208582 5 6 -0.000565253 0.006055437 0.003310595 6 6 0.000204874 0.002203346 0.005532359 7 1 0.001234257 -0.000896607 0.000085361 8 1 -0.001782418 -0.001041441 -0.000083674 9 17 0.000167315 -0.001893859 -0.001414074 10 17 0.000341467 -0.001911512 -0.001943148 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800371 RMS 0.003137223 Leave Link 716 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010300569 RMS 0.002504885 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25049D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.67D-03 DEPred=-1.18D-03 R= 1.42D+00 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.4000D+00 5.3205D-01 Trust test= 1.42D+00 RLast= 1.77D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.01626 0.02274 0.02783 0.03593 Eigenvalues --- 0.04611 0.05510 0.05842 0.06837 0.09550 Eigenvalues --- 0.10282 0.11303 0.11454 0.12082 0.15369 Eigenvalues --- 0.17658 0.20569 0.24473 0.25101 0.28965 Eigenvalues --- 0.29538 0.35956 0.43319 0.473861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35841667D-03 EMin= 6.95742581D-03 Quartic linear search produced a step of 0.43873. Iteration 1 RMS(Cart)= 0.08969025 RMS(Int)= 0.00499447 Iteration 2 RMS(Cart)= 0.00407085 RMS(Int)= 0.00159212 Iteration 3 RMS(Cart)= 0.00005621 RMS(Int)= 0.00159117 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00159117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35989 0.00018 0.00739 0.02134 0.02873 4.38862 R2 4.30566 -0.00183 -0.01026 -0.02731 -0.03757 4.26809 R3 4.30903 -0.00185 -0.00983 -0.02741 -0.03724 4.27179 R4 3.50829 0.00217 -0.02919 0.04760 0.01837 3.52666 R5 3.63978 0.00036 -0.01574 0.03035 0.01470 3.65448 R6 2.67171 -0.00298 0.00273 0.00610 0.00876 2.68047 R7 3.51692 -0.00116 -0.00089 -0.01001 -0.01090 3.50602 R8 3.52295 -0.00186 -0.00206 -0.01564 -0.01770 3.50525 R9 2.03970 0.00080 0.00072 0.00093 0.00165 2.04135 R10 2.03839 0.00131 0.00044 0.00151 0.00195 2.04033 A1 1.54270 0.00368 0.00243 0.01005 0.01733 1.56003 A2 1.53773 0.00360 0.00474 0.01931 0.02902 1.56676 A3 2.58215 -0.00913 -0.01967 -0.09066 -0.10890 2.47324 A4 2.93565 0.01030 0.01406 0.09755 0.11003 3.04567 A5 1.73465 -0.00135 0.01084 0.02238 0.03473 1.76937 A6 1.55162 -0.00129 -0.00452 0.00266 0.00133 1.55295 A7 1.72677 -0.00106 0.01313 0.03344 0.04864 1.77541 A8 1.54711 -0.00072 -0.00592 0.00073 -0.00383 1.54328 A9 2.06862 -0.00140 -0.00399 -0.02012 -0.02443 2.04419 A10 2.06108 -0.00144 -0.00361 -0.01655 -0.01996 2.04112 A11 2.09999 -0.00003 0.00040 0.00618 0.00417 2.10415 A12 2.10043 -0.00074 -0.00096 0.00026 0.00137 2.10180 A13 1.85247 0.00233 0.00428 0.02008 0.02389 1.87636 A14 1.96840 -0.00088 0.00024 -0.00725 -0.00688 1.96153 A15 1.97322 -0.00101 0.00113 -0.01101 -0.01012 1.96310 A16 2.06126 -0.00047 0.00040 -0.00328 -0.00173 2.05953 A17 2.06343 -0.00040 -0.00490 -0.01425 -0.02030 2.04313 A18 2.05335 0.00115 0.00542 0.01857 0.02401 2.07736 D1 1.12866 0.00048 0.00077 0.00401 0.00166 1.13033 D2 -1.14799 0.00000 0.00272 0.01409 0.01357 -1.13442 D3 2.91143 0.00073 0.01493 0.01450 0.02911 2.94054 D4 0.63478 0.00026 0.01688 0.02458 0.04101 0.67579 D5 -0.63133 -0.00050 -0.02314 -0.04662 -0.06819 -0.69952 D6 -2.90799 -0.00098 -0.02119 -0.03654 -0.05629 -2.96428 D7 -1.16484 0.00013 -0.00465 -0.01505 -0.02018 -1.18503 D8 1.21811 -0.00013 0.00492 -0.00623 -0.00180 1.21631 D9 -2.50438 -0.00017 0.01778 0.03326 0.05106 -2.45333 D10 -0.12143 -0.00044 0.02735 0.04209 0.06944 -0.05199 D11 0.12726 0.00052 -0.02601 -0.04924 -0.07592 0.05134 D12 2.51021 0.00025 -0.01643 -0.04042 -0.05754 2.45268 D13 0.15009 -0.00124 -0.00074 -0.02227 -0.02290 0.12719 D14 -2.50439 -0.00219 -0.00425 -0.02975 -0.03383 -2.53823 D15 2.51823 0.00195 0.00631 0.02404 0.03067 2.54890 D16 -0.13625 0.00101 0.00280 0.01655 0.01974 -0.11651 Item Value Threshold Converged? Maximum Force 0.010301 0.000450 NO RMS Force 0.002505 0.000300 NO Maximum Displacement 0.380763 0.001800 NO RMS Displacement 0.091197 0.001200 NO Predicted change in Energy=-1.525059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.013631 0.387474 0.040792 2 17 0 -1.009598 -1.862488 0.616124 3 17 0 -3.166318 0.191123 -0.613838 4 17 0 1.124086 0.200150 -0.669906 5 6 0 -1.013304 2.093025 0.798362 6 6 0 -1.016168 2.206561 -0.615529 7 1 0 -0.089615 2.468574 -1.105177 8 1 0 -1.950785 2.474739 -1.084909 9 17 0 0.482624 2.581854 1.780909 10 17 0 -2.509585 2.575955 1.782519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.322359 0.000000 3 Cl 2.258574 3.222044 0.000000 4 Cl 2.260534 3.234341 4.290781 0.000000 5 C 1.866231 3.959711 3.201095 3.210486 0.000000 6 C 1.933867 4.251373 2.947056 2.934166 1.418445 7 H 2.549123 4.750510 3.859313 2.609268 2.148883 8 H 2.549929 4.752987 2.629511 3.847183 2.138056 9 Cl 3.175231 4.830696 4.976464 3.477137 1.855304 10 Cl 3.171899 4.828065 3.444017 4.986221 1.854897 6 7 8 9 10 6 C 0.000000 7 H 1.080235 0.000000 8 H 1.079697 1.861291 0.000000 9 Cl 2.851340 2.944450 3.761099 0.000000 10 Cl 2.849102 3.769161 2.923122 2.992215 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8024953 0.6385922 0.4504311 Leave Link 202 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1231.5861542653 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:34:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47703672505 Leave Link 401 at Sat Feb 6 19:34:12 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25537586578 DIIS: error= 7.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25537586578 IErMin= 1 ErrMin= 7.39D-03 ErrMax= 7.39D-03 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.64D-03 MaxDP=2.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25977939298 Delta-E= -0.004403527209 Rises=F Damp=F DIIS: error= 3.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25977939298 IErMin= 2 ErrMin= 3.93D-03 ErrMax= 3.93D-03 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02 Coeff-Com: 0.499D-01 0.950D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.479D-01 0.952D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.50D-04 MaxDP=1.65D-02 DE=-4.40D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25096205134 Delta-E= 0.008817341648 Rises=F Damp=F DIIS: error= 2.09D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25977939298 IErMin= 2 ErrMin= 3.93D-03 ErrMax= 2.09D-02 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 5.83D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.904D+00 0.958D-01 Coeff: 0.000D+00 0.904D+00 0.958D-01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=8.56D-03 DE= 8.82D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25894346677 Delta-E= -0.007981415438 Rises=F Damp=F DIIS: error= 7.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.25977939298 IErMin= 2 ErrMin= 3.93D-03 ErrMax= 7.61D-03 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 5.83D-04 IDIUse=3 WtCom= 1.03D-01 WtEn= 8.97D-01 Coeff-Com: -0.470D-02 0.449D+00-0.192D+00 0.749D+00 Coeff-En: 0.000D+00 0.681D+00 0.000D+00 0.319D+00 Coeff: -0.484D-03 0.657D+00-0.198D-01 0.363D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.93D-04 MaxDP=4.95D-03 DE=-7.98D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26019031703 Delta-E= -0.001246850255 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26019031703 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.138D-02 0.557D-01 0.284D+00-0.754D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.137D-02 0.556D-01 0.284D+00-0.753D+00 0.141D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=7.01D-04 DE=-1.25D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26019925199 Delta-E= -0.000008934966 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26019925199 IErMin= 6 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 8.91D-07 BMatP= 4.61D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.236D-03-0.572D-01 0.678D-01-0.228D+00 0.378D+00 0.839D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.235D-03-0.572D-01 0.677D-01-0.228D+00 0.378D+00 0.839D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=2.78D-04 DE=-8.93D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26020062609 Delta-E= -0.000001374096 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26020062609 IErMin= 7 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 8.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.298D-01-0.451D-02-0.946D-02 0.326D-01 0.417D+00 Coeff-Com: 0.594D+00 Coeff: 0.206D-03-0.298D-01-0.451D-02-0.946D-02 0.326D-01 0.417D+00 Coeff: 0.594D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=8.28D-05 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26020080845 Delta-E= -0.000000182363 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26020080845 IErMin= 7 ErrMin= 1.65D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-04 0.352D-02-0.490D-02 0.204D-01-0.550D-01-0.974D-01 Coeff-Com: 0.848D-01 0.105D+01 Coeff: 0.238D-04 0.352D-02-0.490D-02 0.204D-01-0.550D-01-0.974D-01 Coeff: 0.848D-01 0.105D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=8.06D-05 DE=-1.82D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26020087068 Delta-E= -0.000000062224 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26020087068 IErMin= 9 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-04 0.768D-02-0.186D-02 0.136D-01-0.408D-01-0.140D+00 Coeff-Com: -0.589D-01 0.707D+00 0.514D+00 Coeff: -0.235D-04 0.768D-02-0.186D-02 0.136D-01-0.408D-01-0.140D+00 Coeff: -0.589D-01 0.707D+00 0.514D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.24D-05 DE=-6.22D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26020088209 Delta-E= -0.000000011411 Rises=F Damp=F DIIS: error= 5.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26020088209 IErMin= 9 ErrMin= 4.57D-06 ErrMax= 5.83D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 6.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.193D-02 0.214D-03 0.377D-03-0.213D-02-0.286D-01 Coeff-Com: -0.383D-01 0.486D-01 0.173D+00 0.845D+00 Coeff: -0.114D-04 0.193D-02 0.214D-03 0.377D-03-0.213D-02-0.286D-01 Coeff: -0.383D-01 0.486D-01 0.173D+00 0.845D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=1.08D-05 DE=-1.14D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26020088451 Delta-E= -0.000000002425 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26020088451 IErMin=11 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-06-0.575D-03 0.618D-03-0.296D-02 0.761D-02 0.130D-01 Coeff-Com: -0.910D-02-0.117D+00-0.558D-02 0.475D+00 0.639D+00 Coeff: -0.456D-06-0.575D-03 0.618D-03-0.296D-02 0.761D-02 0.130D-01 Coeff: -0.910D-02-0.117D+00-0.558D-02 0.475D+00 0.639D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=5.94D-06 DE=-2.42D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26020088501 Delta-E= -0.000000000501 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26020088501 IErMin=12 ErrMin= 9.70D-07 ErrMax= 9.70D-07 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-05-0.489D-03-0.623D-04-0.556D-04 0.813D-03 0.795D-02 Coeff-Com: 0.930D-02-0.254D-01-0.439D-01-0.154D+00 0.102D+00 0.110D+01 Coeff: 0.247D-05-0.489D-03-0.623D-04-0.556D-04 0.813D-03 0.795D-02 Coeff: 0.930D-02-0.254D-01-0.439D-01-0.154D+00 0.102D+00 0.110D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=5.70D-06 DE=-5.01D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26020088525 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26020088525 IErMin=13 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 5.18D-12 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-06 0.557D-04-0.192D-03 0.842D-03-0.200D-02-0.197D-02 Coeff-Com: 0.475D-02 0.286D-01-0.866D-02-0.183D+00-0.163D+00 0.303D+00 Coeff-Com: 0.102D+01 Coeff: 0.465D-06 0.557D-04-0.192D-03 0.842D-03-0.200D-02-0.197D-02 Coeff: 0.475D-02 0.286D-01-0.866D-02-0.183D+00-0.163D+00 0.303D+00 Coeff: 0.102D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=3.45D-06 DE=-2.39D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26020088529 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26020088529 IErMin=14 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 5.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-06 0.149D-03-0.749D-04 0.391D-03-0.109D-02-0.281D-02 Coeff-Com: -0.369D-03 0.193D-01 0.825D-02-0.453D-01-0.995D-01-0.108D+00 Coeff-Com: 0.451D+00 0.779D+00 Coeff: -0.400D-06 0.149D-03-0.749D-04 0.391D-03-0.109D-02-0.281D-02 Coeff: -0.369D-03 0.193D-01 0.825D-02-0.453D-01-0.995D-01-0.108D+00 Coeff: 0.451D+00 0.779D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.56D-08 MaxDP=1.10D-06 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26020088530 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26020088530 IErMin=15 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 2.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-06 0.854D-04-0.133D-04 0.929D-04-0.318D-03-0.140D-02 Coeff-Com: -0.118D-02 0.673D-02 0.709D-02 0.545D-02-0.320D-01-0.119D+00 Coeff-Com: 0.779D-01 0.455D+00 0.602D+00 Coeff: -0.351D-06 0.854D-04-0.133D-04 0.929D-04-0.318D-03-0.140D-02 Coeff: -0.118D-02 0.673D-02 0.709D-02 0.545D-02-0.320D-01-0.119D+00 Coeff: 0.779D-01 0.455D+00 0.602D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.98D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26020088531 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26020088531 IErMin=16 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 4.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-07-0.203D-04 0.102D-04-0.529D-04 0.150D-03 0.376D-03 Coeff-Com: 0.663D-04-0.260D-02-0.114D-02 0.545D-02 0.137D-01 0.208D-01 Coeff-Com: -0.676D-01-0.117D+00-0.215D-01 0.117D+01 Coeff: 0.530D-07-0.203D-04 0.102D-04-0.529D-04 0.150D-03 0.376D-03 Coeff: 0.663D-04-0.260D-02-0.114D-02 0.545D-02 0.137D-01 0.208D-01 Coeff: -0.676D-01-0.117D+00-0.215D-01 0.117D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=1.25D-07 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26020089 A.U. after 16 cycles Convg = 0.8241D-08 -V/T = 2.0037 KE= 3.854113469041D+03 PE=-1.168623909717D+04 EE= 2.732279272978D+03 Leave Link 502 at Sat Feb 6 19:34:41 2010, MaxMem= 33554432 cpu: 29.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:41 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:34:42 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:49 2010, MaxMem= 33554432 cpu: 7.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91469553D+00 9.21386490D-01-5.63360507D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000151252 -0.004770112 -0.011832946 2 17 0.000385899 0.003806602 0.004568872 3 17 -0.002202202 0.001418541 0.001284835 4 17 0.002306001 0.000955380 0.001815143 5 6 0.000669122 -0.000592052 -0.002946069 6 6 -0.000841468 0.002531456 0.011347458 7 1 -0.000421916 -0.000411312 -0.000343259 8 1 0.000043303 -0.000711868 -0.001726292 9 17 0.000369057 -0.001394091 -0.001266198 10 17 -0.000156543 -0.000832544 -0.000901545 ------------------------------------------------------------------- Cartesian Forces: Max 0.011832946 RMS 0.003516025 Leave Link 716 at Sat Feb 6 19:34:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011475382 RMS 0.002981304 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29813D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.95D-03 DEPred=-1.53D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.4000D+00 7.7399D-01 Trust test= 1.28D+00 RLast= 2.58D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.01201 0.01710 0.02962 0.03592 Eigenvalues --- 0.04772 0.05281 0.05681 0.07096 0.09044 Eigenvalues --- 0.10213 0.11303 0.11550 0.13469 0.15422 Eigenvalues --- 0.18044 0.20675 0.24371 0.27717 0.29205 Eigenvalues --- 0.29558 0.39170 0.45422 0.474791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72229586D-03 EMin= 3.37569883D-03 Quartic linear search produced a step of 0.47788. New curvilinear step failed, DQL= 4.42D+00 SP=-7.22D-02. New curvilinear step failed, DQL= 4.42D+00 SP=-6.56D-02. New curvilinear step failed, DQL= 4.42D+00 SP=-5.84D-02. New curvilinear step failed, DQL= 4.42D+00 SP=-5.04D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-4.31D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-3.99D-02. Iteration 1 RMS(Cart)= 0.00955912 RMS(Int)= 0.03475157 New curvilinear step failed, DQL= 4.43D+00 SP=-3.81D-02. Iteration 1 RMS(Cart)= 0.00821859 RMS(Int)= 0.02984000 Iteration 2 RMS(Cart)= 0.00023050 RMS(Int)= 0.02974709 Iteration 3 RMS(Cart)= 0.00022859 RMS(Int)= 0.02965494 Iteration 4 RMS(Cart)= 0.00022670 RMS(Int)= 0.02956356 Iteration 5 RMS(Cart)= 0.00022484 RMS(Int)= 0.02947293 Iteration 6 RMS(Cart)= 0.00022300 RMS(Int)= 0.02938304 Iteration 7 RMS(Cart)= 0.00022119 RMS(Int)= 0.02929388 Iteration 8 RMS(Cart)= 0.00021940 RMS(Int)= 0.02920544 Iteration 9 RMS(Cart)= 0.00021764 RMS(Int)= 0.02911772 Iteration 10 RMS(Cart)= 0.00021590 RMS(Int)= 0.02903070 Iteration 11 RMS(Cart)= 0.00021418 RMS(Int)= 0.02894437 Iteration 12 RMS(Cart)= 0.00021249 RMS(Int)= 0.02885872 Iteration 13 RMS(Cart)= 0.00021081 RMS(Int)= 0.02877375 Iteration 14 RMS(Cart)= 0.00020916 RMS(Int)= 0.02868945 Iteration 15 RMS(Cart)= 0.00020753 RMS(Int)= 0.02860580 Iteration 16 RMS(Cart)= 0.00020592 RMS(Int)= 0.02852280 Iteration 17 RMS(Cart)= 0.00020433 RMS(Int)= 0.02844045 Iteration 18 RMS(Cart)= 0.00020276 RMS(Int)= 0.02835873 Iteration 19 RMS(Cart)= 0.00020121 RMS(Int)= 0.02827763 Iteration 20 RMS(Cart)= 0.00019968 RMS(Int)= 0.02819715 Iteration 21 RMS(Cart)= 0.00019817 RMS(Int)= 0.02811728 Iteration 22 RMS(Cart)= 0.00019668 RMS(Int)= 0.02803801 Iteration 23 RMS(Cart)= 0.00019521 RMS(Int)= 0.02795934 Iteration 24 RMS(Cart)= 0.00019375 RMS(Int)= 0.02788126 Iteration 25 RMS(Cart)= 0.00019232 RMS(Int)= 0.02780375 Iteration 26 RMS(Cart)= 0.00019090 RMS(Int)= 0.02772682 Iteration 27 RMS(Cart)= 0.00018949 RMS(Int)= 0.02765045 Iteration 28 RMS(Cart)= 0.00018811 RMS(Int)= 0.02757464 Iteration 29 RMS(Cart)= 0.00018674 RMS(Int)= 0.02749939 Iteration 30 RMS(Cart)= 0.00018539 RMS(Int)= 0.02742468 Iteration 31 RMS(Cart)= 0.00018405 RMS(Int)= 0.02735051 Iteration 32 RMS(Cart)= 0.00018273 RMS(Int)= 0.02727687 Iteration 33 RMS(Cart)= 0.00018142 RMS(Int)= 0.02720376 Iteration 34 RMS(Cart)= 0.00018013 RMS(Int)= 0.02713118 Iteration 35 RMS(Cart)= 0.00017886 RMS(Int)= 0.02705910 Iteration 36 RMS(Cart)= 0.00017760 RMS(Int)= 0.02698753 Iteration 37 RMS(Cart)= 0.00017635 RMS(Int)= 0.02691647 Iteration 38 RMS(Cart)= 0.00017512 RMS(Int)= 0.02684590 Iteration 39 RMS(Cart)= 0.00017390 RMS(Int)= 0.02677583 Iteration 40 RMS(Cart)= 0.00017270 RMS(Int)= 0.02670624 Iteration 41 RMS(Cart)= 0.00017151 RMS(Int)= 0.02663713 Iteration 42 RMS(Cart)= 0.00017033 RMS(Int)= 0.02656849 Iteration 43 RMS(Cart)= 0.00016917 RMS(Int)= 0.02650033 Iteration 44 RMS(Cart)= 0.00016802 RMS(Int)= 0.02643262 Iteration 45 RMS(Cart)= 0.00016688 RMS(Int)= 0.02636538 Iteration 46 RMS(Cart)= 0.00016576 RMS(Int)= 0.02629859 Iteration 47 RMS(Cart)= 0.00016465 RMS(Int)= 0.02623225 Iteration 48 RMS(Cart)= 0.00016355 RMS(Int)= 0.02616635 Iteration 49 RMS(Cart)= 0.00016246 RMS(Int)= 0.02610089 Iteration 50 RMS(Cart)= 0.00016138 RMS(Int)= 0.02603587 Iteration 51 RMS(Cart)= 0.00016032 RMS(Int)= 0.02597128 Iteration 52 RMS(Cart)= 0.00015927 RMS(Int)= 0.02590710 Iteration 53 RMS(Cart)= 0.00015823 RMS(Int)= 0.02584335 Iteration 54 RMS(Cart)= 0.00015720 RMS(Int)= 0.02578002 Iteration 55 RMS(Cart)= 0.00015618 RMS(Int)= 0.02571710 Iteration 56 RMS(Cart)= 0.00015517 RMS(Int)= 0.02565458 Iteration 57 RMS(Cart)= 0.00015417 RMS(Int)= 0.02559247 Iteration 58 RMS(Cart)= 0.00015319 RMS(Int)= 0.02553075 Iteration 59 RMS(Cart)= 0.00015221 RMS(Int)= 0.02546943 Iteration 60 RMS(Cart)= 0.00015124 RMS(Int)= 0.02540850 Iteration 61 RMS(Cart)= 0.00015029 RMS(Int)= 0.02534795 Iteration 62 RMS(Cart)= 0.00014934 RMS(Int)= 0.02528779 Iteration 63 RMS(Cart)= 0.00014840 RMS(Int)= 0.02522800 Iteration 64 RMS(Cart)= 0.00014748 RMS(Int)= 0.02516859 Iteration 65 RMS(Cart)= 0.00014656 RMS(Int)= 0.02510955 Iteration 66 RMS(Cart)= 0.00014565 RMS(Int)= 0.02505087 Iteration 67 RMS(Cart)= 0.00014475 RMS(Int)= 0.02499256 Iteration 68 RMS(Cart)= 0.00014386 RMS(Int)= 0.02493461 Iteration 69 RMS(Cart)= 0.00014298 RMS(Int)= 0.02487701 Iteration 70 RMS(Cart)= 0.00014211 RMS(Int)= 0.02481976 Iteration 71 RMS(Cart)= 0.00014125 RMS(Int)= 0.02476286 Iteration 72 RMS(Cart)= 0.00014039 RMS(Int)= 0.02470631 Iteration 73 RMS(Cart)= 0.00013954 RMS(Int)= 0.02465010 Iteration 74 RMS(Cart)= 0.00013871 RMS(Int)= 0.02459422 Iteration 75 RMS(Cart)= 0.00013788 RMS(Int)= 0.02453868 Iteration 76 RMS(Cart)= 0.00013706 RMS(Int)= 0.02448347 Iteration 77 RMS(Cart)= 0.00013624 RMS(Int)= 0.02442859 Iteration 78 RMS(Cart)= 0.00013544 RMS(Int)= 0.02437404 Iteration 79 RMS(Cart)= 0.00013464 RMS(Int)= 0.02431981 Iteration 80 RMS(Cart)= 0.00013385 RMS(Int)= 0.02426589 Iteration 81 RMS(Cart)= 0.00013307 RMS(Int)= 0.02421229 Iteration 82 RMS(Cart)= 0.00013229 RMS(Int)= 0.02415901 Iteration 83 RMS(Cart)= 0.00013152 RMS(Int)= 0.02410603 Iteration 84 RMS(Cart)= 0.00013076 RMS(Int)= 0.02405336 Iteration 85 RMS(Cart)= 0.00013001 RMS(Int)= 0.02400099 Iteration 86 RMS(Cart)= 0.00012927 RMS(Int)= 0.02394893 Iteration 87 RMS(Cart)= 0.00012853 RMS(Int)= 0.02389716 Iteration 88 RMS(Cart)= 0.00012780 RMS(Int)= 0.02384569 Iteration 89 RMS(Cart)= 0.00012707 RMS(Int)= 0.02379451 Iteration 90 RMS(Cart)= 0.00012635 RMS(Int)= 0.02374362 Iteration 91 RMS(Cart)= 0.00012564 RMS(Int)= 0.02369302 Iteration 92 RMS(Cart)= 0.00012494 RMS(Int)= 0.02364270 Iteration 93 RMS(Cart)= 0.00012424 RMS(Int)= 0.02359266 Iteration 94 RMS(Cart)= 0.00012355 RMS(Int)= 0.02354291 Iteration 95 RMS(Cart)= 0.00012286 RMS(Int)= 0.02349343 Iteration 96 RMS(Cart)= 0.00012218 RMS(Int)= 0.02344422 Iteration 97 RMS(Cart)= 0.00012151 RMS(Int)= 0.02339528 Iteration 98 RMS(Cart)= 0.00012084 RMS(Int)= 0.02334662 Iteration 99 RMS(Cart)= 0.00012018 RMS(Int)= 0.02329822 Iteration100 RMS(Cart)= 0.00011952 RMS(Int)= 0.02325009 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00689224 RMS(Int)= 0.02510066 Iteration 2 RMS(Cart)= 0.00021441 RMS(Int)= 0.02501396 Iteration 3 RMS(Cart)= 0.00021226 RMS(Int)= 0.02492813 Iteration 4 RMS(Cart)= 0.00021015 RMS(Int)= 0.02484315 Iteration 5 RMS(Cart)= 0.00020808 RMS(Int)= 0.02475901 Iteration 6 RMS(Cart)= 0.00020604 RMS(Int)= 0.02467570 Iteration 7 RMS(Cart)= 0.00020403 RMS(Int)= 0.02459320 Iteration 8 RMS(Cart)= 0.00020206 RMS(Int)= 0.02451150 Iteration 9 RMS(Cart)= 0.00020012 RMS(Int)= 0.02443058 Iteration 10 RMS(Cart)= 0.00019822 RMS(Int)= 0.02435043 Iteration 11 RMS(Cart)= 0.00019635 RMS(Int)= 0.02427103 Iteration 12 RMS(Cart)= 0.00019451 RMS(Int)= 0.02419239 Iteration 13 RMS(Cart)= 0.00019269 RMS(Int)= 0.02411447 Iteration 14 RMS(Cart)= 0.00019091 RMS(Int)= 0.02403728 Iteration 15 RMS(Cart)= 0.00018916 RMS(Int)= 0.02396079 Iteration 16 RMS(Cart)= 0.00018743 RMS(Int)= 0.02388501 Iteration 17 RMS(Cart)= 0.00018574 RMS(Int)= 0.02380991 Iteration 18 RMS(Cart)= 0.00018407 RMS(Int)= 0.02373548 Iteration 19 RMS(Cart)= 0.00018242 RMS(Int)= 0.02366172 Iteration 20 RMS(Cart)= 0.00018080 RMS(Int)= 0.02358862 Iteration 21 RMS(Cart)= 0.00017921 RMS(Int)= 0.02351616 Iteration 22 RMS(Cart)= 0.00017764 RMS(Int)= 0.02344434 Iteration 23 RMS(Cart)= 0.00017609 RMS(Int)= 0.02337314 Iteration 24 RMS(Cart)= 0.00017457 RMS(Int)= 0.02330256 Iteration 25 RMS(Cart)= 0.00017307 RMS(Int)= 0.02323258 Iteration 26 RMS(Cart)= 0.00017160 RMS(Int)= 0.02316320 Iteration 27 RMS(Cart)= 0.00017014 RMS(Int)= 0.02309441 Iteration 28 RMS(Cart)= 0.00016871 RMS(Int)= 0.02302620 Iteration 29 RMS(Cart)= 0.00016730 RMS(Int)= 0.02295856 Iteration 30 RMS(Cart)= 0.00016591 RMS(Int)= 0.02289148 Iteration 31 RMS(Cart)= 0.00016454 RMS(Int)= 0.02282496 Iteration 32 RMS(Cart)= 0.00016318 RMS(Int)= 0.02275898 Iteration 33 RMS(Cart)= 0.00016185 RMS(Int)= 0.02269354 Iteration 34 RMS(Cart)= 0.00016054 RMS(Int)= 0.02262864 Iteration 35 RMS(Cart)= 0.00015924 RMS(Int)= 0.02256425 Iteration 36 RMS(Cart)= 0.00015797 RMS(Int)= 0.02250039 Iteration 37 RMS(Cart)= 0.00015671 RMS(Int)= 0.02243703 Iteration 38 RMS(Cart)= 0.00015547 RMS(Int)= 0.02237418 Iteration 39 RMS(Cart)= 0.00015424 RMS(Int)= 0.02231182 Iteration 40 RMS(Cart)= 0.00015304 RMS(Int)= 0.02224995 Iteration 41 RMS(Cart)= 0.00015184 RMS(Int)= 0.02218856 Iteration 42 RMS(Cart)= 0.00015067 RMS(Int)= 0.02212765 Iteration 43 RMS(Cart)= 0.00014951 RMS(Int)= 0.02206720 Iteration 44 RMS(Cart)= 0.00014837 RMS(Int)= 0.02200722 Iteration 45 RMS(Cart)= 0.00014724 RMS(Int)= 0.02194770 Iteration 46 RMS(Cart)= 0.00014612 RMS(Int)= 0.02188862 Iteration 47 RMS(Cart)= 0.00014503 RMS(Int)= 0.02183000 Iteration 48 RMS(Cart)= 0.00014394 RMS(Int)= 0.02177180 Iteration 49 RMS(Cart)= 0.00014287 RMS(Int)= 0.02171405 Iteration 50 RMS(Cart)= 0.00014181 RMS(Int)= 0.02165672 Iteration 51 RMS(Cart)= 0.00014077 RMS(Int)= 0.02159981 Iteration 52 RMS(Cart)= 0.00013974 RMS(Int)= 0.02154332 Iteration 53 RMS(Cart)= 0.00013872 RMS(Int)= 0.02148724 Iteration 54 RMS(Cart)= 0.00013772 RMS(Int)= 0.02143157 Iteration 55 RMS(Cart)= 0.00013673 RMS(Int)= 0.02137629 Iteration 56 RMS(Cart)= 0.00013575 RMS(Int)= 0.02132142 Iteration 57 RMS(Cart)= 0.00013478 RMS(Int)= 0.02126693 Iteration 58 RMS(Cart)= 0.00013383 RMS(Int)= 0.02121283 Iteration 59 RMS(Cart)= 0.00013288 RMS(Int)= 0.02115912 Iteration 60 RMS(Cart)= 0.00013195 RMS(Int)= 0.02110578 Iteration 61 RMS(Cart)= 0.00013103 RMS(Int)= 0.02105281 Iteration 62 RMS(Cart)= 0.00013012 RMS(Int)= 0.02100021 Iteration 63 RMS(Cart)= 0.00012922 RMS(Int)= 0.02094798 Iteration 64 RMS(Cart)= 0.00012833 RMS(Int)= 0.02089610 Iteration 65 RMS(Cart)= 0.00012746 RMS(Int)= 0.02084458 Iteration 66 RMS(Cart)= 0.00012659 RMS(Int)= 0.02079341 Iteration 67 RMS(Cart)= 0.00012573 RMS(Int)= 0.02074258 Iteration 68 RMS(Cart)= 0.00012489 RMS(Int)= 0.02069210 Iteration 69 RMS(Cart)= 0.00012405 RMS(Int)= 0.02064196 Iteration 70 RMS(Cart)= 0.00012322 RMS(Int)= 0.02059215 Iteration 71 RMS(Cart)= 0.00012240 RMS(Int)= 0.02054268 Iteration 72 RMS(Cart)= 0.00012160 RMS(Int)= 0.02049353 Iteration 73 RMS(Cart)= 0.00012080 RMS(Int)= 0.02044470 Iteration 74 RMS(Cart)= 0.00012001 RMS(Int)= 0.02039619 Iteration 75 RMS(Cart)= 0.00011923 RMS(Int)= 0.02034800 Iteration 76 RMS(Cart)= 0.00011845 RMS(Int)= 0.02030012 Iteration 77 RMS(Cart)= 0.00011769 RMS(Int)= 0.02025255 Iteration 78 RMS(Cart)= 0.00011693 RMS(Int)= 0.02020529 Iteration 79 RMS(Cart)= 0.00011619 RMS(Int)= 0.02015833 Iteration 80 RMS(Cart)= 0.00011545 RMS(Int)= 0.02011167 Iteration 81 RMS(Cart)= 0.00011472 RMS(Int)= 0.02006530 Iteration 82 RMS(Cart)= 0.00011399 RMS(Int)= 0.02001923 Iteration 83 RMS(Cart)= 0.00011328 RMS(Int)= 0.01997344 Iteration 84 RMS(Cart)= 0.00011257 RMS(Int)= 0.01992794 Iteration 85 RMS(Cart)= 0.00011187 RMS(Int)= 0.01988273 Iteration 86 RMS(Cart)= 0.00011118 RMS(Int)= 0.01983779 Iteration 87 RMS(Cart)= 0.00011050 RMS(Int)= 0.01979313 Iteration 88 RMS(Cart)= 0.00010982 RMS(Int)= 0.01974875 Iteration 89 RMS(Cart)= 0.00010915 RMS(Int)= 0.01970463 Iteration 90 RMS(Cart)= 0.00010848 RMS(Int)= 0.01966079 Iteration 91 RMS(Cart)= 0.00010783 RMS(Int)= 0.01961721 Iteration 92 RMS(Cart)= 0.00010718 RMS(Int)= 0.01957389 Iteration 93 RMS(Cart)= 0.00010654 RMS(Int)= 0.01953084 Iteration 94 RMS(Cart)= 0.00010590 RMS(Int)= 0.01948804 Iteration 95 RMS(Cart)= 0.00010527 RMS(Int)= 0.01944550 Iteration 96 RMS(Cart)= 0.00010465 RMS(Int)= 0.01940320 Iteration 97 RMS(Cart)= 0.00010403 RMS(Int)= 0.01936116 Iteration 98 RMS(Cart)= 0.00010342 RMS(Int)= 0.01931937 Iteration 99 RMS(Cart)= 0.00010281 RMS(Int)= 0.01927782 Iteration100 RMS(Cart)= 0.00010222 RMS(Int)= 0.01923651 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.05245134 RMS(Int)= 0.00420381 Iteration 2 RMS(Cart)= 0.00304121 RMS(Int)= 0.00113700 Iteration 3 RMS(Cart)= 0.00051042 RMS(Int)= 0.00110668 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00110668 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38862 -0.00256 0.01373 0.03677 0.01741 4.40603 R2 4.26809 0.00161 -0.01795 -0.03270 -0.02122 4.24686 R3 4.27179 0.00153 -0.01779 -0.03306 -0.02110 4.25069 R4 3.52666 -0.00247 0.00878 -0.12499 -0.00376 3.52291 R5 3.65448 0.00074 0.00702 -0.03977 0.00309 3.65757 R6 2.68047 -0.00637 0.00419 0.00189 0.00435 2.68483 R7 3.50602 -0.00074 -0.00521 -0.00133 -0.00534 3.50067 R8 3.50525 -0.00057 -0.00846 -0.01047 -0.00951 3.49574 R9 2.04135 -0.00031 0.00079 0.00860 0.00165 2.04300 R10 2.04033 0.00053 0.00093 0.00986 0.00192 2.04225 A1 1.56003 0.00397 0.00828 0.02450 0.01429 1.57432 A2 1.56676 0.00336 0.01387 0.03191 0.02052 1.58728 A3 2.47324 -0.00972 -0.05204 -0.24671 -0.07551 2.39774 A4 3.04567 0.01148 0.05258 0.22875 0.07421 3.11989 A5 1.76937 -0.00199 0.01659 0.04939 0.02266 1.79203 A6 1.55295 -0.00028 0.00064 0.04173 0.00711 1.56006 A7 1.77541 -0.00243 0.02324 0.06056 0.03053 1.80594 A8 1.54328 0.00068 -0.00183 0.04026 0.00328 1.54656 A9 2.04419 -0.00193 -0.01167 -0.01294 -0.01316 2.03103 A10 2.04112 -0.00118 -0.00954 0.00156 -0.00929 2.03183 A11 2.10415 -0.00059 0.00199 -0.00868 -0.00046 2.10370 A12 2.10180 -0.00123 0.00066 -0.00759 0.00125 2.10305 A13 1.87636 0.00211 0.01142 0.00824 0.01192 1.88828 A14 1.96153 -0.00044 -0.00329 0.00885 -0.00229 1.95924 A15 1.96310 0.00028 -0.00484 0.00820 -0.00418 1.95891 A16 2.05953 -0.00045 -0.00083 -0.00599 -0.00084 2.05869 A17 2.04313 0.00133 -0.00970 -0.01372 -0.01169 2.03144 A18 2.07736 -0.00045 0.01147 0.01987 0.01348 2.09085 D1 1.13033 -0.00048 0.00080 0.00268 -0.00100 1.12933 D2 -1.13442 -0.00038 0.00648 0.00217 0.00456 -1.12987 D3 2.94054 -0.00146 0.01391 -0.01636 0.01201 2.95255 D4 0.67579 -0.00137 0.01960 -0.01688 0.01756 0.69335 D5 -0.69952 0.00246 -0.03259 0.00135 -0.03134 -0.73087 D6 -2.96428 0.00256 -0.02690 0.00084 -0.02579 -2.99007 D7 -1.18503 0.00041 -0.00964 -0.02207 -0.01191 -1.19693 D8 1.21631 -0.00044 -0.00086 0.02621 0.00168 1.21798 D9 -2.45333 -0.00250 0.02440 0.00153 0.02446 -2.42887 D10 -0.05199 -0.00335 0.03318 0.04981 0.03804 -0.01395 D11 0.05134 0.00325 -0.03628 -0.05860 -0.04257 0.00877 D12 2.45268 0.00240 -0.02749 -0.01031 -0.02899 2.42369 D13 0.12719 -0.00059 -0.01095 0.00061 -0.01083 0.11636 D14 -2.53823 -0.00138 -0.01617 -0.00525 -0.01659 -2.55481 D15 2.54890 0.00067 0.01466 -0.00880 0.01396 2.56287 D16 -0.11651 -0.00012 0.00943 -0.01465 0.00820 -0.10831 Item Value Threshold Converged? Maximum Force 0.011475 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.236748 0.001800 NO RMS Displacement 0.055701 0.001200 NO Predicted change in Energy=-7.549930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:49 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.011112 0.396099 0.023778 2 17 0 -1.009559 -1.822286 0.741406 3 17 0 -3.132189 0.173699 -0.684830 4 17 0 1.087575 0.183847 -0.757324 5 6 0 -1.015466 2.089860 0.802597 6 6 0 -1.012494 2.224281 -0.611776 7 1 0 -0.082143 2.491007 -1.093541 8 1 0 -1.952259 2.497138 -1.070391 9 17 0 0.482107 2.543359 1.794206 10 17 0 -2.516754 2.539962 1.785222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.331571 0.000000 3 Cl 2.247344 3.244019 0.000000 4 Cl 2.249369 3.266303 4.220399 0.000000 5 C 1.864243 3.912629 3.219415 3.238676 0.000000 6 C 1.935505 4.266827 2.950141 2.931696 1.420749 7 H 2.549514 4.778245 3.852238 2.608499 2.151128 8 H 2.548986 4.777940 2.634248 3.832743 2.133434 9 Cl 3.158297 4.732051 4.982373 3.527632 1.852477 10 Cl 3.156864 4.731849 3.475503 5.000700 1.849867 6 7 8 9 10 6 C 0.000000 7 H 1.081107 0.000000 8 H 1.080712 1.870269 0.000000 9 Cl 2.850331 2.942822 3.759546 0.000000 10 Cl 2.847464 3.770544 2.911187 2.998876 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7924060 0.6372314 0.4610776 Leave Link 202 at Sat Feb 6 19:34:49 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1232.9164788350 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:34:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:50 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:34:50 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47524149024 Leave Link 401 at Sat Feb 6 19:34:51 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25910191869 DIIS: error= 5.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25910191869 IErMin= 1 ErrMin= 5.18D-03 ErrMax= 5.18D-03 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 4.09D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.53D-04 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26073249210 Delta-E= -0.001630573406 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26073249210 IErMin= 2 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 4.09D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: 0.594D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.579D-01 0.942D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.45D-04 MaxDP=1.26D-02 DE=-1.63D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25666909229 Delta-E= 0.004063399811 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26073249210 IErMin= 2 ErrMin= 2.66D-03 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 7.91D-03 BMatP= 2.63D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.904D+00 0.958D-01 Coeff: 0.000D+00 0.904D+00 0.958D-01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=6.01D-03 DE= 4.06D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26031113893 Delta-E= -0.003642046635 Rises=F Damp=F DIIS: error= 5.45D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26073249210 IErMin= 2 ErrMin= 2.66D-03 ErrMax= 5.45D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 2.63D-04 IDIUse=3 WtCom= 1.19D-01 WtEn= 8.81D-01 Coeff-Com: -0.491D-02 0.455D+00-0.199D+00 0.750D+00 Coeff-En: 0.000D+00 0.691D+00 0.000D+00 0.309D+00 Coeff: -0.585D-03 0.663D+00-0.238D-01 0.361D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=3.72D-03 DE=-3.64D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26091093306 Delta-E= -0.000599794138 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26091093306 IErMin= 5 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 2.63D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: -0.847D-03-0.332D-02 0.299D+00-0.883D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.844D-03-0.331D-02 0.298D+00-0.881D+00 0.159D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=4.73D-04 DE=-6.00D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26091609053 Delta-E= -0.000005157471 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26091609053 IErMin= 6 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 4.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.740D-01 0.164D+00-0.520D+00 0.795D+00 0.634D+00 Coeff: 0.282D-03-0.740D-01 0.164D+00-0.520D+00 0.795D+00 0.634D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.88D-04 DE=-5.16D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26091661303 Delta-E= -0.000000522496 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26091661303 IErMin= 7 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 8.44D-08 BMatP= 3.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.346D-01 0.166D-01-0.712D-01 0.103D+00 0.349D+00 Coeff-Com: 0.637D+00 Coeff: 0.266D-03-0.346D-01 0.166D-01-0.712D-01 0.103D+00 0.349D+00 Coeff: 0.637D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=8.58D-05 DE=-5.22D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26091674859 Delta-E= -0.000000135564 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26091674859 IErMin= 7 ErrMin= 2.13D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 8.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.607D-02-0.201D-01 0.569D-01-0.969D-01 0.719D-01 Coeff-Com: 0.354D+00 0.641D+00 Coeff: 0.108D-03-0.607D-02-0.201D-01 0.569D-01-0.969D-01 0.719D-01 Coeff: 0.354D+00 0.641D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=3.49D-05 DE=-1.36D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26091679156 Delta-E= -0.000000042966 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26091679156 IErMin= 9 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 9.36D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.862D-02-0.763D-02 0.323D-01-0.653D-01-0.962D-01 Coeff-Com: -0.712D-01 0.252D+00 0.948D+00 Coeff: -0.326D-04 0.862D-02-0.763D-02 0.323D-01-0.653D-01-0.962D-01 Coeff: -0.712D-01 0.252D+00 0.948D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=2.91D-05 DE=-4.30D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26091680681 Delta-E= -0.000000015255 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26091680681 IErMin=10 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 9.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-05 0.881D-03 0.180D-02-0.575D-02 0.864D-02-0.157D-01 Coeff-Com: -0.420D-01-0.436D-01 0.956D-01 0.100D+01 Coeff: -0.916D-05 0.881D-03 0.180D-02-0.575D-02 0.864D-02-0.157D-01 Coeff: -0.420D-01-0.436D-01 0.956D-01 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=1.07D-05 DE=-1.53D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26091680938 Delta-E= -0.000000002566 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26091680938 IErMin=11 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 7.81D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-05-0.112D-02 0.212D-02-0.819D-02 0.157D-01 0.101D-01 Coeff-Com: -0.604D-02-0.633D-01-0.129D+00 0.474D+00 0.706D+00 Coeff: 0.154D-05-0.112D-02 0.212D-02-0.819D-02 0.157D-01 0.101D-01 Coeff: -0.604D-02-0.633D-01-0.129D+00 0.474D+00 0.706D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=5.34D-06 DE=-2.57D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26091680982 Delta-E= -0.000000000439 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26091680982 IErMin=12 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 7.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-05-0.661D-03-0.768D-03 0.213D-02-0.162D-02 0.116D-01 Coeff-Com: 0.218D-01 0.399D-02-0.996D-01-0.363D+00 0.224D+00 0.120D+01 Coeff: 0.370D-05-0.661D-03-0.768D-03 0.213D-02-0.162D-02 0.116D-01 Coeff: 0.218D-01 0.399D-02-0.996D-01-0.363D+00 0.224D+00 0.120D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=6.88D-06 DE=-4.39D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26091681011 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26091681011 IErMin=13 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 7.54D-12 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-06 0.535D-04-0.542D-03 0.193D-02-0.329D-02 0.864D-03 Coeff-Com: 0.548D-02 0.126D-01 0.367D-02-0.188D+00-0.767D-01 0.357D+00 Coeff-Com: 0.888D+00 Coeff: 0.456D-06 0.535D-04-0.542D-03 0.193D-02-0.329D-02 0.864D-03 Coeff: 0.548D-02 0.126D-01 0.367D-02-0.188D+00-0.767D-01 0.357D+00 Coeff: 0.888D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=2.05D-06 DE=-2.90D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26091681014 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26091681014 IErMin=14 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 7.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-06 0.229D-03-0.660D-04 0.434D-03-0.144D-02-0.298D-02 Coeff-Com: -0.336D-02 0.701D-02 0.345D-01-0.127D-01-0.118D+00-0.114D+00 Coeff-Com: 0.567D+00 0.644D+00 Coeff: -0.755D-06 0.229D-03-0.660D-04 0.434D-03-0.144D-02-0.298D-02 Coeff: -0.336D-02 0.701D-02 0.345D-01-0.127D-01-0.118D+00-0.114D+00 Coeff: 0.567D+00 0.644D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.16D-08 MaxDP=7.36D-07 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26091681015 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26091681015 IErMin=15 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-07-0.105D-04 0.248D-04-0.105D-03 0.234D-03 0.756D-04 Coeff-Com: 0.144D-04-0.101D-02-0.204D-02 0.108D-01 0.981D-02-0.143D-01 Coeff-Com: -0.899D-01-0.133D-01 0.110D+01 Coeff: -0.294D-07-0.105D-04 0.248D-04-0.105D-03 0.234D-03 0.756D-04 Coeff: 0.144D-04-0.101D-02-0.204D-02 0.108D-01 0.981D-02-0.143D-01 Coeff: -0.899D-01-0.133D-01 0.110D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.69D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26091681017 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26091681017 IErMin=16 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 2.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-07-0.259D-04 0.130D-04-0.694D-04 0.203D-03 0.333D-03 Coeff-Com: 0.316D-03-0.104D-02-0.392D-02 0.426D-02 0.135D-01 0.810D-02 Coeff-Com: -0.810D-01-0.652D-01 0.339D+00 0.785D+00 Coeff: 0.737D-07-0.259D-04 0.130D-04-0.694D-04 0.203D-03 0.333D-03 Coeff: 0.316D-03-0.104D-02-0.392D-02 0.426D-02 0.135D-01 0.810D-02 Coeff: -0.810D-01-0.652D-01 0.339D+00 0.785D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=5.10D-08 DE=-1.64D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26091681 A.U. after 16 cycles Convg = 0.3160D-08 -V/T = 2.0037 KE= 3.854116446548D+03 PE=-1.168884514682D+04 EE= 2.733551304622D+03 Leave Link 502 at Sat Feb 6 19:35:20 2010, MaxMem= 33554432 cpu: 28.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:35:20 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:35:20 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91318432D+00 9.77982787D-01-5.44917679D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000563786 -0.005787214 -0.012043519 2 17 0.000632270 0.005487796 0.003940153 3 17 -0.004529408 0.001289513 0.001568853 4 17 0.004866080 0.000534788 0.002236545 5 6 0.001573677 -0.002191212 -0.005065982 6 6 -0.001692865 0.002446275 0.013698633 7 1 -0.001550321 -0.000120440 -0.000502087 8 1 0.001285994 -0.000489501 -0.002625024 9 17 0.000601714 -0.000979130 -0.000921122 10 17 -0.000623355 -0.000190876 -0.000286451 ------------------------------------------------------------------- Cartesian Forces: Max 0.013698633 RMS 0.004171643 Leave Link 716 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011770264 RMS 0.003445179 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34452D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.16D-04 DEPred=-7.55D-04 R= 9.48D-01 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.4000D+00 4.5568D-01 Trust test= 9.48D-01 RLast= 1.52D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.01526 0.01872 0.02957 0.03579 Eigenvalues --- 0.04798 0.05065 0.05562 0.06942 0.08784 Eigenvalues --- 0.10137 0.11305 0.11452 0.14374 0.15403 Eigenvalues --- 0.19610 0.20734 0.24272 0.26568 0.29139 Eigenvalues --- 0.29560 0.38165 0.45292 0.474561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87365412D-03 EMin= 2.35956797D-03 Quartic linear search produced a step of 0.78433. New curvilinear step failed, DQL= 4.43D+00 SP=-6.18D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-5.81D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-5.53D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-5.28D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-4.99D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-4.66D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-4.28D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-3.86D-02. New curvilinear step failed, DQL= 4.43D+00 SP=-3.40D-02. New curvilinear step failed, DQL= 4.44D+00 SP=-2.89D-02. Iteration 1 RMS(Cart)= 0.12419417 RMS(Int)= 0.67245931 Iteration 2 RMS(Cart)= 0.28771631 RMS(Int)= 0.59816379 Iteration 3 RMS(Cart)= 0.13506832 RMS(Int)= 0.59553115 Iteration 4 RMS(Cart)= 0.10397441 RMS(Int)= 0.60340585 Iteration 5 RMS(Cart)= 0.09118478 RMS(Int)= 0.61411423 Iteration 6 RMS(Cart)= 0.08972244 RMS(Int)= 0.62651248 Iteration 7 RMS(Cart)= 0.09516898 RMS(Int)= 0.64136853 Iteration 8 RMS(Cart)= 0.10459587 RMS(Int)= 0.65960304 Iteration 9 RMS(Cart)= 0.11842708 RMS(Int)= 0.68233204 Iteration 10 RMS(Cart)= 0.13860000 RMS(Int)= 0.71163683 Iteration 11 RMS(Cart)= 0.16903753 RMS(Int)= 0.75206231 Iteration 12 RMS(Cart)= 0.21875889 RMS(Int)= 0.81498610 Iteration 13 RMS(Cart)= 0.30744505 RMS(Int)= 0.93276810 Iteration 14 RMS(Cart)= 0.47783433 RMS(Int)= 1.34418306 Iteration 15 RMS(Cart)= 0.98638357 RMS(Int)= 1.92719752 Iteration 16 RMS(Cart)= 1.71125146 RMS(Int)= 3.40976883 Iteration 17 RMS(Cart)= 3.22467047 RMS(Int)= 6.53379204 Iteration 18 RMS(Cart)= 6.18807285 RMS(Int)= 12.80582776 Iteration 19 RMS(Cart)= 12.05242069 RMS(Int)= 25.47831993 Iteration 20 RMS(Cart)= 24.25751387 RMS(Int)= 50.88068776 Iteration 21 RMS(Cart)= 48.14059471 RMS(Int)=101.74522167 Iteration 22 RMS(Cart)= 96.95995922 RMS(Int)=203.55337494 Iteration 23 RMS(Cart)=194.74538583 RMS(Int)=407.28837282 Iteration 24 RMS(Cart)=390.97270871 RMS(Int)=814.99692711 Iteration 25 RMS(Cart)=784.46945084 RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ RMS(Int)=************ Iteration 36 RMS(Cart)=************ RMS(Int)=************ Iteration 37 RMS(Cart)=************ RMS(Int)=************ Iteration 38 RMS(Cart)=************ RMS(Int)=************ Iteration 39 RMS(Cart)=************ RMS(Int)=************ Iteration 40 RMS(Cart)=************ RMS(Int)=************ Iteration 41 RMS(Cart)=************ RMS(Int)=************ Iteration 42 RMS(Cart)=************ RMS(Int)=************ Iteration 43 RMS(Cart)=************ RMS(Int)=************ Iteration 44 RMS(Cart)=************ RMS(Int)=************ Iteration 45 RMS(Cart)=************ RMS(Int)=************ Iteration 46 RMS(Cart)=************ RMS(Int)=************ Iteration 47 RMS(Cart)=************ RMS(Int)=************ Iteration 48 RMS(Cart)=************ RMS(Int)=************ Iteration 49 RMS(Cart)=************ RMS(Int)=************ Iteration 50 RMS(Cart)=************ RMS(Int)=************ Iteration 51 RMS(Cart)=************ RMS(Int)=************ Iteration 52 RMS(Cart)=************ RMS(Int)=************ Iteration 53 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RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40603 -0.00401 0.01365 0.01303 0.08881 4.49484 R2 4.24686 0.00366 -0.01665 -0.00911 -0.02383 4.22303 R3 4.25069 0.00371 -0.01655 -0.00753 -0.02124 4.22945 R4 3.52291 -0.00288 -0.00295 -0.08067 -0.07780 3.44511 R5 3.65757 0.00107 0.00243 -0.03919 -0.03327 3.62430 R6 2.68483 -0.00750 0.00342 -0.00180 0.00749 2.69232 R7 3.50067 -0.00024 -0.00419 0.00109 0.00025 3.50093 R8 3.49574 0.00031 -0.00746 -0.00458 -0.01002 3.48572 R9 2.04300 -0.00114 0.00129 0.00535 0.00822 2.05121 R10 2.04225 -0.00013 0.00150 0.00668 0.00924 2.05149 A1 1.57432 0.00409 0.01120 0.02046 0.03474 1.60905 A2 1.58728 0.00298 0.01609 0.02165 0.04226 1.62954 A3 2.39774 -0.00967 -0.05922 -0.16694 -0.22450 2.17324 A4 3.11989 0.01177 0.05821 0.15457 -0.16681 2.95308 A5 1.79203 -0.00255 0.01777 0.02241 0.04046 1.83249 A6 1.56006 -0.00009 0.00557 0.03133 0.03864 1.59870 A7 1.80594 -0.00325 0.02394 0.03073 0.05580 1.86173 A8 1.54656 0.00131 0.00257 0.03328 0.03771 1.58428 A9 2.03103 -0.00184 -0.01032 -0.00326 -0.01242 2.01861 A10 2.03183 -0.00093 -0.00729 0.00543 -0.00102 2.03081 A11 2.10370 -0.00047 -0.00036 -0.00427 -0.00386 2.09984 A12 2.10305 -0.00147 0.00098 -0.00666 -0.00439 2.09866 A13 1.88828 0.00176 0.00935 0.00272 0.00999 1.89828 A14 1.95924 -0.00027 -0.00180 0.00668 0.00557 1.96481 A15 1.95891 0.00079 -0.00328 0.00534 0.00249 1.96141 A16 2.05869 -0.00060 -0.00066 -0.00533 -0.00492 2.05376 A17 2.03144 0.00220 -0.00917 -0.00092 -0.00959 2.02186 A18 2.09085 -0.00128 0.01058 0.00585 0.01427 2.10512 D1 1.12933 -0.00086 -0.00078 -0.00032 -0.00325 1.12608 D2 -1.12987 -0.00065 0.00357 -0.00676 -0.00446 -1.13433 D3 2.95255 -0.00243 0.00942 -0.02745 -0.02127 2.93128 D4 0.69335 -0.00222 0.01377 -0.03389 -0.02249 0.67086 D5 -0.73087 0.00388 -0.02458 0.02410 0.00205 -0.72882 D6 -2.99007 0.00409 -0.02023 0.01765 0.00083 -2.98924 D7 -1.19693 0.00069 -0.00934 -0.00070 3.12187 1.92494 D8 1.21798 -0.00070 0.00132 0.02114 -3.13029 -1.91231 D9 -2.42887 -0.00362 0.01918 -0.01933 -0.00053 -2.42940 D10 -0.01395 -0.00501 0.02984 0.00252 0.03049 0.01654 D11 0.00877 0.00476 -0.03339 -0.01701 -0.04870 -0.03993 D12 2.42369 0.00337 -0.02274 0.00484 -0.01767 2.40601 D13 0.11636 -0.00047 -0.00849 0.00011 -0.00877 0.10759 D14 -2.55481 -0.00082 -0.01301 -0.00068 -0.01220 -2.56701 D15 2.56287 -0.00010 0.01095 -0.01224 -0.00222 2.56064 D16 -0.10831 -0.00045 0.00644 -0.01303 -0.00565 -0.11395 Item Value Threshold Converged? Maximum Force 0.011770 0.000450 NO RMS Force 0.003445 0.000300 NO Maximum Displacement 0.547141 0.001800 NO RMS Displacement 0.124194 0.001200 NO Predicted change in Energy=-3.685115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.008307 0.428227 -0.066005 2 17 0 -1.004912 -1.682290 1.030941 3 17 0 -3.103006 0.144344 -0.791046 4 17 0 1.055284 0.152648 -0.887502 5 6 0 -1.019643 2.037586 0.790397 6 6 0 -1.009894 2.265595 -0.615921 7 1 0 -0.071297 2.565000 -1.071561 8 1 0 -1.957190 2.565330 -1.053316 9 17 0 0.481018 2.414704 1.809205 10 17 0 -2.524346 2.425823 1.784156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.378567 0.000000 3 Cl 2.234734 3.325391 0.000000 4 Cl 2.238126 3.360332 4.159417 0.000000 5 C 1.823072 3.727674 3.228889 3.267057 0.000000 6 C 1.917898 4.277614 2.985213 2.967029 1.424715 7 H 2.540655 4.830282 3.889668 2.668802 2.155090 8 H 2.538183 4.826307 2.691255 3.863098 2.134663 9 Cl 3.111365 4.427081 4.976049 3.566357 1.852612 10 Cl 3.116386 4.444390 3.488790 5.011869 1.844563 6 7 8 9 10 6 C 0.000000 7 H 1.085456 0.000000 8 H 1.085599 1.885981 0.000000 9 Cl 2.850664 2.937082 3.763186 0.000000 10 Cl 2.842465 3.767219 2.896960 3.005489 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7565638 0.6511313 0.4896363 Leave Link 202 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1237.2241889695 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:35:28 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48284248246 Leave Link 401 at Sat Feb 6 19:35:30 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25165252224 DIIS: error= 1.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25165252224 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 2.68D-02 BMatP= 2.68D-02 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.63D-02 MaxDP=2.17D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.96583758315 Delta-E= 2.285814939090 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.01D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.25165252224 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 3.01D-01 EMaxC= 1.00D+00 BMatC= 4.22D+00 BMatP= 2.68D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.992D+00 0.828D-02 Coeff: 0.992D+00 0.828D-02 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.23D-03 MaxDP=3.15D-02 DE= 2.29D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26004703645 Delta-E= -2.294209453293 Rises=F Damp=F DIIS: error= 1.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26004703645 IErMin= 3 ErrMin= 1.21D-02 ErrMax= 1.21D-02 EMaxC= 1.00D+00 BMatC= 5.38D-03 BMatP= 2.68D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-01 0.292D-01 0.932D+00 Coeff: 0.391D-01 0.292D-01 0.932D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.42D-04 MaxDP=1.42D-02 DE=-2.29D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26113326954 Delta-E= -0.001086233093 Rises=F Damp=F DIIS: error= 9.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26113326954 IErMin= 4 ErrMin= 9.79D-03 ErrMax= 9.79D-03 EMaxC= 1.00D+00 BMatC= 3.68D-03 BMatP= 5.38D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.326D-02 0.495D+00 0.506D+00 Coeff: -0.420D-02 0.326D-02 0.495D+00 0.506D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.81D-04 MaxDP=5.95D-03 DE=-1.09D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26315087394 Delta-E= -0.002017604397 Rises=F Damp=F DIIS: error= 9.86D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26315087394 IErMin= 5 ErrMin= 9.86D-04 ErrMax= 9.86D-04 EMaxC= 1.00D+00 BMatC= 1.97D-04 BMatP= 3.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-02-0.886D-03 0.264D+00 0.320D+00 0.421D+00 Coeff: -0.323D-02-0.886D-03 0.264D+00 0.320D+00 0.421D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=3.90D-03 DE=-2.02D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26334903890 Delta-E= -0.000198164962 Rises=F Damp=F DIIS: error= 7.99D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26334903890 IErMin= 6 ErrMin= 7.99D-04 ErrMax= 7.99D-04 EMaxC= 1.00D+00 BMatC= 2.40D-05 BMatP= 1.97D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-03-0.148D-03 0.260D-02-0.787D-01-0.318D-01 0.111D+01 Coeff: -0.371D-03-0.148D-03 0.260D-02-0.787D-01-0.318D-01 0.111D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=8.14D-04 DE=-1.98D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26336810496 Delta-E= -0.000019066064 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26336810496 IErMin= 7 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 2.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03 0.626D-04-0.362D-01-0.748D-01-0.636D-01 0.531D+00 Coeff-Com: 0.644D+00 Coeff: 0.266D-03 0.626D-04-0.362D-01-0.748D-01-0.636D-01 0.531D+00 Coeff: 0.644D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.31D-04 DE=-1.91D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26337014559 Delta-E= -0.000002040631 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26337014559 IErMin= 8 ErrMin= 7.87D-05 ErrMax= 7.87D-05 EMaxC= 1.00D+00 BMatC= 2.93D-07 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03 0.464D-04-0.153D-01-0.911D-02-0.111D-01-0.934D-02 Coeff-Com: 0.238D+00 0.807D+00 Coeff: 0.174D-03 0.464D-04-0.153D-01-0.911D-02-0.111D-01-0.934D-02 Coeff: 0.238D+00 0.807D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.59D-04 DE=-2.04D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26337055442 Delta-E= -0.000000408823 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26337055442 IErMin= 9 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D+00 BMatC= 6.98D-08 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04 0.940D-06 0.162D-02 0.822D-02 0.527D-02-0.991D-01 Coeff-Com: -0.228D-01 0.295D+00 0.812D+00 Coeff: 0.206D-04 0.940D-06 0.162D-02 0.822D-02 0.527D-02-0.991D-01 Coeff: -0.228D-01 0.295D+00 0.812D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=5.92D-05 DE=-4.09D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26337064639 Delta-E= -0.000000091970 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26337064639 IErMin=10 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D+00 BMatC= 1.49D-08 BMatP= 6.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04-0.711D-05 0.337D-02 0.471D-02 0.322D-02-0.504D-01 Coeff-Com: -0.550D-01 0.189D-01 0.472D+00 0.603D+00 Coeff: -0.133D-04-0.711D-05 0.337D-02 0.471D-02 0.322D-02-0.504D-01 Coeff: -0.550D-01 0.189D-01 0.472D+00 0.603D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=2.74D-05 DE=-9.20D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26337067151 Delta-E= -0.000000025124 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26337067151 IErMin=11 ErrMin= 4.80D-06 ErrMax= 4.80D-06 EMaxC= 1.00D+00 BMatC= 1.54D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-05-0.128D-05 0.526D-03 0.426D-03 0.643D-03 0.448D-02 Coeff-Com: -0.863D-02-0.417D-01-0.591D-01 0.981D-01 0.101D+01 Coeff: -0.978D-05-0.128D-05 0.526D-03 0.426D-03 0.643D-03 0.448D-02 Coeff: -0.863D-02-0.417D-01-0.591D-01 0.981D-01 0.101D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.70D-05 DE=-2.51D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26337067941 Delta-E= -0.000000007903 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26337067941 IErMin=12 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D+00 BMatC= 4.64D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-05 0.156D-05-0.101D-02-0.193D-02-0.126D-02 0.247D-01 Coeff-Com: 0.159D-01-0.422D-01-0.217D+00-0.149D+00 0.632D+00 0.739D+00 Coeff: 0.149D-05 0.156D-05-0.101D-02-0.193D-02-0.126D-02 0.247D-01 Coeff: 0.159D-01-0.422D-01-0.217D+00-0.149D+00 0.632D+00 0.739D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.01D-05 DE=-7.90D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26337068251 Delta-E= -0.000000003101 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26337068251 IErMin=13 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D+00 BMatC= 5.71D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05 0.695D-06-0.320D-03-0.380D-03-0.372D-03 0.172D-02 Coeff-Com: 0.716D-02 0.673D-02-0.159D-01-0.604D-01-0.228D+00 0.818D-01 Coeff-Com: 0.121D+01 Coeff: 0.195D-05 0.695D-06-0.320D-03-0.380D-03-0.372D-03 0.172D-02 Coeff: 0.716D-02 0.673D-02-0.159D-01-0.604D-01-0.228D+00 0.818D-01 Coeff: 0.121D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.68D-07 MaxDP=1.52D-05 DE=-3.10D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26337068338 Delta-E= -0.000000000862 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26337068338 IErMin=14 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D+00 BMatC= 1.87D-11 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-06 0.112D-06 0.589D-06 0.103D-03 0.270D-04-0.283D-02 Coeff-Com: 0.446D-03 0.867D-02 0.282D-01-0.835D-02-0.192D+00-0.682D-01 Coeff-Com: 0.577D+00 0.657D+00 Coeff: 0.653D-06 0.112D-06 0.589D-06 0.103D-03 0.270D-04-0.283D-02 Coeff: 0.446D-03 0.867D-02 0.282D-01-0.835D-02-0.192D+00-0.682D-01 Coeff: 0.577D+00 0.657D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=3.10D-06 DE=-8.62D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26337068344 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26337068344 IErMin=15 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D+00 BMatC= 8.03D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-06-0.188D-06 0.123D-03 0.232D-03 0.186D-03-0.263D-02 Coeff-Com: -0.256D-02 0.400D-02 0.271D-01 0.141D-01-0.536D-01-0.722D-01 Coeff-Com: -0.466D-01 0.375D+00 0.757D+00 Coeff: -0.256D-06-0.188D-06 0.123D-03 0.232D-03 0.186D-03-0.263D-02 Coeff: -0.256D-02 0.400D-02 0.271D-01 0.141D-01-0.536D-01-0.722D-01 Coeff: -0.466D-01 0.375D+00 0.757D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.01D-06 DE=-6.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26337068349 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 6.60D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26337068349 IErMin=16 ErrMin= 6.60D-08 ErrMax= 6.60D-08 EMaxC= 1.00D+00 BMatC= 3.00D-13 BMatP= 8.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-06-0.655D-07 0.390D-04 0.535D-04 0.476D-04-0.302D-03 Coeff-Com: -0.804D-03 0.403D-04 0.315D-02 0.519D-02 0.131D-01-0.717D-02 Coeff-Com: -0.957D-01-0.656D-02 0.133D+00 0.955D+00 Coeff: -0.218D-06-0.655D-07 0.390D-04 0.535D-04 0.476D-04-0.302D-03 Coeff: -0.804D-03 0.403D-04 0.315D-02 0.519D-02 0.131D-01-0.717D-02 Coeff: -0.957D-01-0.656D-02 0.133D+00 0.955D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.49D-08 MaxDP=6.68D-07 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26337068346 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.26337068349 IErMin=16 ErrMin= 6.60D-08 ErrMax= 6.64D-08 EMaxC= 1.00D+00 BMatC= 2.69D-13 BMatP= 3.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-08 0.203D-07-0.104D-04-0.275D-04-0.240D-04 0.325D-03 Coeff-Com: 0.275D-03-0.489D-03-0.339D-02-0.173D-02 0.985D-02 0.695D-02 Coeff-Com: -0.540D-02-0.490D-01-0.858D-01 0.209D+00 0.919D+00 Coeff: 0.905D-08 0.203D-07-0.104D-04-0.275D-04-0.240D-04 0.325D-03 Coeff: 0.275D-03-0.489D-03-0.339D-02-0.173D-02 0.985D-02 0.695D-02 Coeff: -0.540D-02-0.490D-01-0.858D-01 0.209D+00 0.919D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.34D-07 DE= 2.64D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.26337068351 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.26337068351 IErMin=18 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D+00 BMatC= 3.01D-14 BMatP= 2.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-07 0.528D-08-0.577D-05-0.359D-05-0.120D-05 0.822D-05 Coeff-Com: 0.108D-03-0.867D-05-0.202D-03-0.102D-02-0.259D-02 0.575D-03 Coeff-Com: 0.168D-01 0.241D-02-0.159D-01-0.164D+00-0.133D-01 0.118D+01 Coeff: 0.280D-07 0.528D-08-0.577D-05-0.359D-05-0.120D-05 0.822D-05 Coeff: 0.108D-03-0.867D-05-0.202D-03-0.102D-02-0.259D-02 0.575D-03 Coeff: 0.168D-01 0.241D-02-0.159D-01-0.164D+00-0.133D-01 0.118D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=1.33D-07 DE=-4.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26337068 A.U. after 18 cycles Convg = 0.8532D-08 -V/T = 2.0037 KE= 3.854084371220D+03 PE=-1.169722924081D+04 EE= 2.737657309933D+03 Leave Link 502 at Sat Feb 6 19:36:04 2010, MaxMem= 33554432 cpu: 33.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:12 2010, MaxMem= 33554432 cpu: 7.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90377227D+00 1.04565119D+00-6.79169038D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000607624 -0.022000768 -0.007937543 2 17 0.000724040 0.010574357 -0.001104186 3 17 -0.004849909 0.001411353 0.000310194 4 17 0.005089512 0.000753741 0.001238824 5 6 0.002327287 0.006784884 -0.000779792 6 6 -0.001908761 0.002270642 0.010518512 7 1 -0.004706172 0.000000126 -0.000063030 8 1 0.004858723 -0.000026286 -0.002264081 9 17 0.000304355 -0.000351609 -0.000811512 10 17 -0.001231451 0.000583561 0.000892614 ------------------------------------------------------------------- Cartesian Forces: Max 0.022000768 RMS 0.005599094 Leave Link 716 at Sat Feb 6 19:36:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009887266 RMS 0.003464316 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34643D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.45D-03 DEPred=-3.69D-02 R= 6.66D-02 Trust test= 6.66D-02 RLast= 4.43D+00 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.02316 0.02436 0.03050 0.03584 Eigenvalues --- 0.04842 0.05114 0.05950 0.08038 0.09779 Eigenvalues --- 0.11218 0.11310 0.14114 0.14715 0.15992 Eigenvalues --- 0.18513 0.20955 0.23849 0.25035 0.29437 Eigenvalues --- 0.29539 0.33089 0.43360 0.473961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.64875553D-03 EMin= 4.99959440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04418579 RMS(Int)= 0.01068954 Iteration 2 RMS(Cart)= 0.01722230 RMS(Int)= 0.00070638 Iteration 3 RMS(Cart)= 0.00008461 RMS(Int)= 0.00070326 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00070326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49484 -0.00989 0.00000 -0.12911 -0.12911 4.36573 R2 4.22303 0.00426 0.00000 0.01632 0.01632 4.23936 R3 4.22945 0.00414 0.00000 0.01452 0.01452 4.24397 R4 3.44511 0.00721 0.00000 0.27488 0.27430 3.71941 R5 3.62430 0.00296 0.00000 0.04511 0.04555 3.66985 R6 2.69232 -0.00598 0.00000 -0.02902 -0.02881 2.66351 R7 3.50093 -0.00027 0.00000 -0.01436 -0.01436 3.48657 R8 3.48572 0.00161 0.00000 -0.00569 -0.00569 3.48003 R9 2.05121 -0.00404 0.00000 -0.01571 -0.01571 2.03551 R10 2.05149 -0.00333 0.00000 -0.01545 -0.01545 2.03604 A1 1.60905 0.00365 0.00000 0.04738 0.04649 1.65554 A2 1.62954 0.00262 0.00000 0.04007 0.03854 1.66807 A3 2.17324 -0.00620 0.00000 -0.07537 -0.07562 2.09762 A4 2.95308 -0.00914 0.00000 -0.11747 -0.11806 2.83502 A5 1.83249 -0.00297 0.00000 -0.01814 -0.01867 1.81382 A6 1.59870 -0.00111 0.00000 -0.00866 -0.00934 1.58936 A7 1.86173 -0.00420 0.00000 -0.03140 -0.03163 1.83011 A8 1.58428 0.00020 0.00000 0.00105 0.00012 1.58439 A9 2.01861 -0.00074 0.00000 -0.00757 -0.00768 2.01093 A10 2.03081 0.00042 0.00000 -0.00293 -0.00226 2.02855 A11 2.09984 0.00025 0.00000 0.00316 0.00277 2.10261 A12 2.09866 -0.00076 0.00000 0.01310 0.01208 2.11074 A13 1.89828 0.00047 0.00000 0.02244 0.02195 1.92023 A14 1.96481 -0.00071 0.00000 -0.01934 -0.02108 1.94372 A15 1.96141 0.00093 0.00000 -0.01657 -0.01907 1.94234 A16 2.05376 -0.00102 0.00000 0.00267 0.00241 2.05617 A17 2.02186 0.00219 0.00000 0.01556 0.01592 2.03777 A18 2.10512 -0.00189 0.00000 -0.02879 -0.02962 2.07550 D1 1.12608 -0.00024 0.00000 0.01708 0.01767 1.14375 D2 -1.13433 -0.00063 0.00000 -0.00615 -0.00541 -1.13974 D3 2.93128 -0.00054 0.00000 0.03112 0.03088 2.96216 D4 0.67086 -0.00093 0.00000 0.00790 0.00780 0.67867 D5 -0.72882 0.00285 0.00000 0.02816 0.02781 -0.70101 D6 -2.98924 0.00247 0.00000 0.00494 0.00473 -2.98450 D7 1.92494 0.00124 0.00000 0.04517 0.04493 1.96987 D8 -1.91231 -0.00147 0.00000 -0.04110 -0.04114 -1.95345 D9 -2.42940 -0.00236 0.00000 0.03256 0.03290 -2.39650 D10 0.01654 -0.00507 0.00000 -0.05370 -0.05317 -0.03663 D11 -0.03993 0.00502 0.00000 0.06574 0.06557 0.02564 D12 2.40601 0.00231 0.00000 -0.02052 -0.02050 2.38552 D13 0.10759 -0.00153 0.00000 -0.05582 -0.05660 0.05099 D14 -2.56701 0.00050 0.00000 -0.02548 -0.02483 -2.59184 D15 2.56064 -0.00141 0.00000 0.01551 0.01516 2.57580 D16 -0.11395 0.00061 0.00000 0.04586 0.04693 -0.06703 Item Value Threshold Converged? Maximum Force 0.009887 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.136680 0.001800 NO RMS Displacement 0.049551 0.001200 NO Predicted change in Energy=-3.840970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.011721 0.357950 -0.131285 2 17 0 -1.007129 -1.625234 1.053702 3 17 0 -3.120716 0.136828 -0.863374 4 17 0 1.080194 0.145484 -0.920218 5 6 0 -1.019247 2.080113 0.821612 6 6 0 -1.016524 2.247908 -0.577832 7 1 0 -0.092736 2.542704 -1.046818 8 1 0 -1.948334 2.539892 -1.033155 9 17 0 0.497059 2.438355 1.809819 10 17 0 -2.523141 2.452965 1.816896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310246 0.000000 3 Cl 2.243370 3.353698 0.000000 4 Cl 2.245811 3.374718 4.201304 0.000000 5 C 1.968226 3.712629 3.321401 3.344311 0.000000 6 C 1.942001 4.202763 2.994298 2.988920 1.409469 7 H 2.540843 4.756049 3.871764 2.671789 2.136222 8 H 2.539977 4.752801 2.679184 3.862373 2.124796 9 Cl 3.220619 4.398528 5.052849 3.612535 1.845014 10 Cl 3.235566 4.417292 3.592413 5.079399 1.841551 6 7 8 9 10 6 C 0.000000 7 H 1.077143 0.000000 8 H 1.077425 1.855650 0.000000 9 Cl 2.833387 2.918754 3.751368 0.000000 10 Cl 2.836665 3.757098 2.908737 3.020244 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7454143 0.6374173 0.4792995 Leave Link 202 at Sat Feb 6 19:36:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1226.0748048365 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:36:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:12 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46379079885 Leave Link 401 at Sat Feb 6 19:36:14 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25347731976 DIIS: error= 1.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25347731976 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.47D-02 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.46D-02 MaxDP=1.65D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.22412466360 Delta-E= 2.029352656164 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.92D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.25347731976 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 2.92D-01 EMaxC= 1.00D+00 BMatC= 3.65D+00 BMatP= 1.47D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D+00 0.617D-03 Coeff: 0.999D+00 0.617D-03 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.72D-03 MaxDP=6.61D-02 DE= 2.03D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26005537549 Delta-E= -2.035930711898 Rises=F Damp=F DIIS: error= 7.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26005537549 IErMin= 3 ErrMin= 7.32D-03 ErrMax= 7.32D-03 EMaxC= 1.00D+00 BMatC= 3.68D-03 BMatP= 1.47D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00 0.192D-01 0.862D+00 Coeff: 0.119D+00 0.192D-01 0.862D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=3.52D-02 DE=-2.04D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25937074842 Delta-E= 0.000684627073 Rises=F Damp=F DIIS: error= 5.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -3868.26005537549 IErMin= 4 ErrMin= 5.66D-03 ErrMax= 5.66D-03 EMaxC= 1.00D+00 BMatC= 4.16D-03 BMatP= 3.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.520D-02 0.567D+00 0.439D+00 Coeff: -0.111D-01 0.520D-02 0.567D+00 0.439D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=2.34D-02 DE= 6.85D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26308382697 Delta-E= -0.003713078549 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26308382697 IErMin= 5 ErrMin= 3.55D-03 ErrMax= 3.55D-03 EMaxC= 1.00D+00 BMatC= 4.62D-04 BMatP= 3.68D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02-0.148D-02 0.313D+00 0.254D+00 0.439D+00 Coeff: -0.457D-02-0.148D-02 0.313D+00 0.254D+00 0.439D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.89D-03 DE=-3.71D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26335849588 Delta-E= -0.000274668913 Rises=F Damp=F DIIS: error= 6.75D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26335849588 IErMin= 6 ErrMin= 6.75D-04 ErrMax= 6.75D-04 EMaxC= 1.00D+00 BMatC= 2.24D-05 BMatP= 4.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02-0.119D-02 0.811D-01 0.474D-01 0.496D-01 0.824D+00 Coeff: -0.139D-02-0.119D-02 0.811D-01 0.474D-01 0.496D-01 0.824D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.54D-05 MaxDP=1.40D-03 DE=-2.75D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26337930706 Delta-E= -0.000020811180 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26337930706 IErMin= 7 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D+00 BMatC= 5.65D-06 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03 0.348D-04-0.464D-01-0.564D-01-0.169D+00 0.533D+00 Coeff-Com: 0.739D+00 Coeff: 0.164D-03 0.348D-04-0.464D-01-0.564D-01-0.169D+00 0.533D+00 Coeff: 0.739D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.97D-05 MaxDP=7.76D-04 DE=-2.08D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26338785945 Delta-E= -0.000008552388 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26338785945 IErMin= 8 ErrMin= 2.22D-04 ErrMax= 2.22D-04 EMaxC= 1.00D+00 BMatC= 1.99D-06 BMatP= 5.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03 0.148D-03-0.312D-01-0.293D-01-0.580D-01 0.184D+00 Coeff-Com: 0.342D+00 0.592D+00 Coeff: 0.106D-03 0.148D-03-0.312D-01-0.293D-01-0.580D-01 0.184D+00 Coeff: 0.342D+00 0.592D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.48D-04 DE=-8.55D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26338965610 Delta-E= -0.000001796650 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26338965610 IErMin= 9 ErrMin= 5.56D-05 ErrMax= 5.56D-05 EMaxC= 1.00D+00 BMatC= 1.73D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03 0.366D-04-0.320D-02 0.422D-02 0.417D-01-0.115D+00 Coeff-Com: -0.118D+00 0.233D+00 0.956D+00 Coeff: 0.113D-03 0.366D-04-0.320D-02 0.422D-02 0.417D-01-0.115D+00 Coeff: -0.118D+00 0.233D+00 0.956D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.41D-04 DE=-1.80D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26339009949 Delta-E= -0.000000443391 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26339009949 IErMin=10 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D+00 BMatC= 3.56D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04 0.165D-05 0.222D-02 0.331D-02 0.102D-01-0.443D-01 Coeff-Com: -0.557D-01 0.304D-01 0.226D+00 0.828D+00 Coeff: 0.104D-04 0.165D-05 0.222D-02 0.331D-02 0.102D-01-0.443D-01 Coeff: -0.557D-01 0.304D-01 0.226D+00 0.828D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=4.11D-05 DE=-4.43D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26339014584 Delta-E= -0.000000046351 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26339014584 IErMin=11 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D+00 BMatC= 2.81D-09 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04-0.362D-05 0.208D-02 0.122D-02-0.197D-02-0.287D-02 Coeff-Com: -0.830D-02-0.312D-01-0.602D-01 0.440D+00 0.661D+00 Coeff: -0.217D-04-0.362D-05 0.208D-02 0.122D-02-0.197D-02-0.287D-02 Coeff: -0.830D-02-0.312D-01-0.602D-01 0.440D+00 0.661D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.65D-05 DE=-4.64D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26339015296 Delta-E= -0.000000007120 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26339015296 IErMin=11 ErrMin= 3.61D-06 ErrMax= 4.50D-06 EMaxC= 1.00D+00 BMatC= 9.90D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-05-0.133D-05-0.466D-03-0.699D-03-0.241D-02 0.103D-01 Coeff-Com: 0.148D-01-0.184D-01-0.610D-01-0.114D+00 0.749D-01 0.110D+01 Coeff: -0.250D-05-0.133D-05-0.466D-03-0.699D-03-0.241D-02 0.103D-01 Coeff: 0.148D-01-0.184D-01-0.610D-01-0.114D+00 0.749D-01 0.110D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.54D-05 DE=-7.12D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26339015533 Delta-E= -0.000000002371 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26339015533 IErMin=13 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D+00 BMatC= 1.37D-10 BMatP= 9.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-05-0.825D-07-0.302D-03-0.261D-03-0.579D-03 0.199D-02 Coeff-Com: 0.371D-02 0.369D-02-0.762D-02-0.633D-01-0.311D-01 0.116D+00 Coeff-Com: 0.978D+00 Coeff: 0.236D-05-0.825D-07-0.302D-03-0.261D-03-0.579D-03 0.199D-02 Coeff: 0.371D-02 0.369D-02-0.762D-02-0.633D-01-0.311D-01 0.116D+00 Coeff: 0.978D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=7.52D-06 DE=-2.37D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26339015575 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 7.73D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26339015575 IErMin=14 ErrMin= 7.73D-07 ErrMax= 7.73D-07 EMaxC= 1.00D+00 BMatC= 2.65D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-05 0.325D-06-0.470D-04 0.378D-04 0.319D-03-0.176D-02 Coeff-Com: -0.209D-02 0.785D-02 0.130D-01-0.647D-02-0.392D-01-0.244D+00 Coeff-Com: 0.569D+00 0.704D+00 Coeff: 0.230D-05 0.325D-06-0.470D-04 0.378D-04 0.319D-03-0.176D-02 Coeff: -0.209D-02 0.785D-02 0.130D-01-0.647D-02-0.392D-01-0.244D+00 Coeff: 0.569D+00 0.704D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=4.83D-06 DE=-4.17D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26339015591 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26339015591 IErMin=15 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D+00 BMatC= 7.25D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-06 0.179D-06 0.155D-03 0.158D-03 0.520D-03-0.174D-02 Coeff-Com: -0.303D-02 0.356D-04 0.102D-01 0.337D-01 0.629D-04-0.135D+00 Coeff-Com: -0.295D+00 0.190D+00 0.120D+01 Coeff: -0.412D-06 0.179D-06 0.155D-03 0.158D-03 0.520D-03-0.174D-02 Coeff: -0.303D-02 0.356D-04 0.102D-01 0.337D-01 0.629D-04-0.135D+00 Coeff: -0.295D+00 0.190D+00 0.120D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.97D-06 DE=-1.59D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26339015594 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26339015594 IErMin=16 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D+00 BMatC= 2.54D-12 BMatP= 7.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-06 0.341D-08 0.576D-04 0.474D-04 0.138D-03-0.197D-03 Coeff-Com: -0.542D-03-0.166D-02 0.800D-03 0.101D-01 0.566D-02 0.724D-02 Coeff-Com: -0.162D+00-0.999D-01 0.269D+00 0.971D+00 Coeff: -0.693D-06 0.341D-08 0.576D-04 0.474D-04 0.138D-03-0.197D-03 Coeff: -0.542D-03-0.166D-02 0.800D-03 0.101D-01 0.566D-02 0.724D-02 Coeff: -0.162D+00-0.999D-01 0.269D+00 0.971D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.71D-06 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26339015597 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.26339015597 IErMin=17 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D+00 BMatC= 1.65D-13 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-06-0.533D-08-0.260D-05-0.666D-05-0.410D-04 0.159D-03 Coeff-Com: 0.234D-03-0.354D-03-0.126D-02-0.145D-02 0.186D-02 0.161D-01 Coeff-Com: -0.170D-03-0.521D-01-0.988D-01 0.273D+00 0.863D+00 Coeff: -0.170D-06-0.533D-08-0.260D-05-0.666D-05-0.410D-04 0.159D-03 Coeff: 0.234D-03-0.354D-03-0.126D-02-0.145D-02 0.186D-02 0.161D-01 Coeff: -0.170D-03-0.521D-01-0.988D-01 0.273D+00 0.863D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=4.38D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.26339015598 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.26339015598 IErMin=17 ErrMin= 3.63D-08 ErrMax= 3.81D-08 EMaxC= 1.00D+00 BMatC= 6.02D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-08-0.220D-08-0.595D-05-0.478D-05-0.176D-04 0.437D-04 Coeff-Com: 0.939D-04 0.868D-04-0.348D-03-0.131D-02-0.346D-03 0.200D-02 Coeff-Com: 0.189D-01-0.915D-03-0.558D-01-0.477D-01 0.255D+00 0.830D+00 Coeff: 0.664D-08-0.220D-08-0.595D-05-0.478D-05-0.176D-04 0.437D-04 Coeff: 0.939D-04 0.868D-04-0.348D-03-0.131D-02-0.346D-03 0.200D-02 Coeff: 0.189D-01-0.915D-03-0.558D-01-0.477D-01 0.255D+00 0.830D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=9.09D-08 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26339016 A.U. after 18 cycles Convg = 0.5549D-08 -V/T = 2.0037 KE= 3.854074932979D+03 PE=-1.167516103302D+04 EE= 2.726747905050D+03 Leave Link 502 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 32.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:56 2010, MaxMem= 33554432 cpu: 8.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90401181D+00 1.06867674D+00-5.60089707D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000598791 0.019486802 0.007615750 2 17 0.000421269 0.002499917 0.001072966 3 17 -0.002123149 0.000116161 0.000818550 4 17 0.002040983 -0.000271878 0.001194651 5 6 0.001827655 -0.020050677 -0.010302465 6 6 -0.001499670 -0.001583985 0.006224266 7 1 0.001899952 0.001368650 -0.001588723 8 1 -0.001663795 0.001266765 -0.002725553 9 17 -0.001503904 -0.001413692 -0.001123572 10 17 0.001199451 -0.001418063 -0.001185869 ------------------------------------------------------------------- Cartesian Forces: Max 0.020050677 RMS 0.005892728 Leave Link 716 at Sat Feb 6 19:36:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023551686 RMS 0.004114009 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41140D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.95D-05 DEPred=-3.84D-03 R= 5.07D-03 Trust test= 5.07D-03 RLast= 3.80D-01 DXMaxT set to 3.57D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00702 0.03065 0.03120 0.03861 0.04396 Eigenvalues --- 0.04589 0.05533 0.07214 0.07437 0.09603 Eigenvalues --- 0.11291 0.11355 0.12369 0.16001 0.16980 Eigenvalues --- 0.18547 0.21296 0.23732 0.25071 0.29485 Eigenvalues --- 0.29601 0.32845 0.43740 0.473901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68189687D-03 EMin= 7.02045398D-03 Quartic linear search produced a step of -0.52011. Iteration 1 RMS(Cart)= 0.05434674 RMS(Int)= 0.00088064 Iteration 2 RMS(Cart)= 0.00089919 RMS(Int)= 0.00037094 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00037094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36573 -0.00159 0.06715 -0.06327 0.00388 4.36961 R2 4.23936 0.00171 -0.00849 0.01726 0.00877 4.24813 R3 4.24397 0.00150 -0.00755 0.01443 0.00688 4.25085 R4 3.71941 -0.02355 -0.14267 -0.05438 -0.19668 3.52273 R5 3.66985 -0.00099 -0.02369 0.00736 -0.01682 3.65303 R6 2.66351 -0.00143 0.01498 -0.02249 -0.00732 2.65619 R7 3.48657 -0.00212 0.00747 0.00029 0.00776 3.49433 R8 3.48003 -0.00191 0.00296 0.00543 0.00839 3.48842 R9 2.03551 0.00270 0.00817 -0.00370 0.00447 2.03998 R10 2.03604 0.00294 0.00803 -0.00280 0.00523 2.04127 A1 1.65554 0.00112 -0.02418 0.01977 -0.00426 1.65128 A2 1.66807 0.00042 -0.02004 0.01127 -0.00832 1.65975 A3 2.09762 -0.00577 0.03933 -0.06765 -0.02791 2.06971 A4 2.83502 -0.00351 0.06140 -0.06896 -0.00777 2.82725 A5 1.81382 -0.00047 0.00971 -0.01967 -0.01003 1.80379 A6 1.58936 -0.00052 0.00486 -0.00642 -0.00089 1.58847 A7 1.83011 -0.00090 0.01645 -0.02657 -0.01051 1.81960 A8 1.58439 0.00033 -0.00006 0.00347 0.00430 1.58870 A9 2.01093 -0.00253 0.00399 -0.00180 0.00245 2.01338 A10 2.02855 -0.00295 0.00117 0.00087 0.00156 2.03011 A11 2.10261 -0.00084 -0.00144 -0.00403 -0.00595 2.09666 A12 2.11074 -0.00219 -0.00628 -0.00618 -0.01270 2.09805 A13 1.92023 0.00216 -0.01142 -0.00188 -0.01331 1.90692 A14 1.94372 0.00267 0.01097 0.00748 0.01880 1.96253 A15 1.94234 0.00266 0.00992 0.00873 0.01985 1.96218 A16 2.05617 0.00118 -0.00125 -0.00014 -0.00102 2.05515 A17 2.03777 0.00300 -0.00828 0.02562 0.01710 2.05487 A18 2.07550 -0.00244 0.01540 -0.01974 -0.00440 2.07110 D1 1.14375 -0.00158 -0.00919 0.00012 -0.00947 1.13428 D2 -1.13974 0.00089 0.00282 0.00399 0.00662 -1.13312 D3 2.96216 -0.00285 -0.01606 -0.01595 -0.03178 2.93038 D4 0.67867 -0.00038 -0.00406 -0.01208 -0.01568 0.66299 D5 -0.70101 0.00105 -0.01447 0.03390 0.01921 -0.68180 D6 -2.98450 0.00351 -0.00246 0.03778 0.03530 -2.94920 D7 1.96987 -0.00084 -0.02337 0.00240 -0.02102 1.94885 D8 -1.95345 0.00072 0.02140 -0.01050 0.01107 -1.94238 D9 -2.39650 -0.00272 -0.01711 -0.02971 -0.04720 -2.44369 D10 -0.03663 -0.00116 0.02766 -0.04262 -0.01511 -0.05174 D11 0.02564 0.00096 -0.03410 0.03708 0.00290 0.02854 D12 2.38552 0.00252 0.01066 0.02418 0.03498 2.42049 D13 0.05099 0.00180 0.02944 0.01040 0.04014 0.09113 D14 -2.59184 -0.00102 0.01291 0.00445 0.01689 -2.57495 D15 2.57580 0.00092 -0.00788 -0.01276 -0.02048 2.55532 D16 -0.06703 -0.00191 -0.02441 -0.01871 -0.04373 -0.11076 Item Value Threshold Converged? Maximum Force 0.023552 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.143237 0.001800 NO RMS Displacement 0.054258 0.001200 NO Predicted change in Energy=-2.689304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.012255 0.387576 -0.132037 2 17 0 -1.005356 -1.571377 1.096450 3 17 0 -3.143615 0.167044 -0.811910 4 17 0 1.103303 0.171111 -0.865244 5 6 0 -1.017649 2.012882 0.780866 6 6 0 -1.020204 2.262568 -0.602370 7 1 0 -0.093526 2.577099 -1.058087 8 1 0 -1.951164 2.569648 -1.056059 9 17 0 0.495602 2.362558 1.784380 10 17 0 -2.517430 2.377859 1.793358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.312298 0.000000 3 Cl 2.248011 3.352028 0.000000 4 Cl 2.249453 3.366148 4.247255 0.000000 5 C 1.864147 3.598147 3.234778 3.255801 0.000000 6 C 1.933099 4.193488 2.990653 2.992086 1.405593 7 H 2.548656 4.762701 3.895126 2.694136 2.134032 8 H 2.548884 4.761926 2.693336 3.888337 2.134416 9 Cl 3.137968 4.266376 4.980452 3.491740 1.849119 10 Cl 3.151813 4.285850 3.473793 5.004758 1.845993 6 7 8 9 10 6 C 0.000000 7 H 1.079509 0.000000 8 H 1.080194 1.857654 0.000000 9 Cl 2.829177 2.910794 3.754683 0.000000 10 Cl 2.827453 3.747766 2.911463 3.013084 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7382011 0.6739096 0.4970096 Leave Link 202 at Sat Feb 6 19:36:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1239.4667434811 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:36:57 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:57 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47875798370 Leave Link 401 at Sat Feb 6 19:36:59 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26112692162 DIIS: error= 7.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26112692162 IErMin= 1 ErrMin= 7.18D-03 ErrMax= 7.18D-03 EMaxC= 1.00D-01 BMatC= 9.83D-03 BMatP= 9.83D-03 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.81D-03 MaxDP=4.86D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26342013538 Delta-E= -0.002293213764 Rises=F Damp=T DIIS: error= 3.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26342013538 IErMin= 2 ErrMin= 3.59D-03 ErrMax= 3.59D-03 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 9.83D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.59D-02 Coeff-Com: -0.603D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.582D+00 0.158D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=2.57D-02 DE=-2.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.24690541429 Delta-E= 0.016514721093 Rises=F Damp=F DIIS: error= 3.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26342013538 IErMin= 2 ErrMin= 3.59D-03 ErrMax= 3.07D-02 EMaxC= 1.00D-01 BMatC= 3.60D-02 BMatP= 2.84D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.917D+00 0.827D-01 Coeff: 0.000D+00 0.917D+00 0.827D-01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=2.79D-02 DE= 1.65D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26652298770 Delta-E= -0.019617573414 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26652298770 IErMin= 4 ErrMin= 4.28D-04 ErrMax= 4.28D-04 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 2.84D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03 Coeff-Com: -0.206D+00 0.395D+00 0.386D-01 0.773D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D+00 0.393D+00 0.385D-01 0.774D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=4.22D-03 DE=-1.96D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26659370346 Delta-E= -0.000070715757 Rises=F Damp=F DIIS: error= 4.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26659370346 IErMin= 4 ErrMin= 4.28D-04 ErrMax= 4.73D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.47D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.73D-03 Coeff-Com: 0.733D-02-0.187D-01-0.156D-01 0.175D+00 0.852D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.730D-02-0.186D-01-0.155D-01 0.174D+00 0.853D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.37D-05 MaxDP=7.09D-04 DE=-7.07D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26660601748 Delta-E= -0.000012314025 Rises=F Damp=F DIIS: error= 9.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26660601748 IErMin= 6 ErrMin= 9.95D-05 ErrMax= 9.95D-05 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-01-0.956D-01-0.161D-01-0.751D-01 0.490D+00 0.649D+00 Coeff: 0.484D-01-0.956D-01-0.161D-01-0.751D-01 0.490D+00 0.649D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=4.82D-04 DE=-1.23D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26660985123 Delta-E= -0.000003833744 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26660985123 IErMin= 7 ErrMin= 8.00D-05 ErrMax= 8.00D-05 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-01-0.276D-01-0.154D-02-0.507D-01 0.806D-01 0.236D+00 Coeff-Com: 0.749D+00 Coeff: 0.142D-01-0.276D-01-0.154D-02-0.507D-01 0.806D-01 0.236D+00 Coeff: 0.749D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.90D-04 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26661044666 Delta-E= -0.000000595430 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26661044666 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 3.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.773D-02 0.328D-02-0.129D-01-0.877D-01-0.365D-01 Coeff-Com: 0.457D+00 0.673D+00 Coeff: -0.373D-02 0.773D-02 0.328D-02-0.129D-01-0.877D-01-0.365D-01 Coeff: 0.457D+00 0.673D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.66D-06 MaxDP=1.06D-04 DE=-5.95D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26661060035 Delta-E= -0.000000153694 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26661060035 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 6.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.327D-02-0.595D-04 0.686D-02-0.309D-01-0.387D-01 Coeff-Com: -0.212D-02 0.104D+00 0.959D+00 Coeff: -0.166D-02 0.327D-02-0.595D-04 0.686D-02-0.309D-01-0.387D-01 Coeff: -0.212D-02 0.104D+00 0.959D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=3.89D-05 DE=-1.54D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26661062802 Delta-E= -0.000000027668 Rises=F Damp=F DIIS: error= 7.69D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26661062802 IErMin=10 ErrMin= 7.69D-06 ErrMax= 7.69D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.619D-03-0.245D-03 0.181D-02 0.772D-02-0.249D-03 Coeff-Com: -0.520D-01-0.677D-01 0.184D+00 0.927D+00 Coeff: 0.295D-03-0.619D-03-0.245D-03 0.181D-02 0.772D-02-0.249D-03 Coeff: -0.520D-01-0.677D-01 0.184D+00 0.927D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.28D-05 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26661063136 Delta-E= -0.000000003339 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26661063136 IErMin=11 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.957D-03-0.110D-03-0.287D-03 0.954D-02 0.623D-02 Coeff-Com: -0.261D-01-0.504D-01-0.741D-01 0.460D+00 0.675D+00 Coeff: 0.477D-03-0.957D-03-0.110D-03-0.287D-03 0.954D-02 0.623D-02 Coeff: -0.261D-01-0.504D-01-0.741D-01 0.460D+00 0.675D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=7.35D-06 DE=-3.34D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26661063197 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26661063197 IErMin=11 ErrMin= 1.20D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 9.68D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.899D-04 0.589D-05-0.450D-03-0.616D-03 0.622D-03 Coeff-Com: 0.113D-01 0.120D-01-0.740D-01-0.160D+00 0.130D+00 0.108D+01 Coeff: 0.483D-04-0.899D-04 0.589D-05-0.450D-03-0.616D-03 0.622D-03 Coeff: 0.113D-01 0.120D-01-0.740D-01-0.160D+00 0.130D+00 0.108D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=7.78D-06 DE=-6.11D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26661063233 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26661063233 IErMin=13 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D-01 BMatC= 6.22D-12 BMatP= 9.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.266D-03 0.293D-04 0.209D-04-0.226D-02-0.127D-02 Coeff-Com: 0.678D-02 0.108D-01 0.146D-01-0.108D+00-0.141D+00 0.321D-01 Coeff-Com: 0.119D+01 Coeff: -0.132D-03 0.266D-03 0.293D-04 0.209D-04-0.226D-02-0.127D-02 Coeff: 0.678D-02 0.108D-01 0.146D-01-0.108D+00-0.141D+00 0.321D-01 Coeff: 0.119D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=5.19D-06 DE=-3.67D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26661063243 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26661063243 IErMin=14 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 6.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-04 0.183D-03 0.216D-04 0.129D-03-0.968D-03-0.730D-03 Coeff-Com: -0.173D-03 0.211D-02 0.299D-01-0.127D-01-0.108D+00-0.302D+00 Coeff-Com: 0.587D+00 0.805D+00 Coeff: -0.920D-04 0.183D-03 0.216D-04 0.129D-03-0.968D-03-0.730D-03 Coeff: -0.173D-03 0.211D-02 0.299D-01-0.127D-01-0.108D+00-0.302D+00 Coeff: 0.587D+00 0.805D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=2.68D-06 DE=-9.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26661063247 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26661063247 IErMin=15 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.196D-04 0.392D-05 0.601D-04 0.107D-03-0.311D-05 Coeff-Com: -0.212D-02-0.147D-02 0.110D-01 0.209D-01-0.121D-01-0.156D+00 Coeff-Com: -0.407D-01 0.403D+00 0.777D+00 Coeff: -0.103D-04 0.196D-04 0.392D-05 0.601D-04 0.107D-03-0.311D-05 Coeff: -0.212D-02-0.147D-02 0.110D-01 0.209D-01-0.121D-01-0.156D+00 Coeff: -0.407D-01 0.403D+00 0.777D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=1.13D-06 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26661063248 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.28D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26661063248 IErMin=16 ErrMin= 3.28D-08 ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 8.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.316D-04-0.370D-05-0.520D-05 0.193D-03 0.121D-03 Coeff-Com: -0.605D-03-0.583D-03-0.277D-02 0.753D-02 0.190D-01 0.105D-01 Coeff-Com: -0.142D+00-0.352D-01 0.310D+00 0.835D+00 Coeff: 0.158D-04-0.316D-04-0.370D-05-0.520D-05 0.193D-03 0.121D-03 Coeff: -0.605D-03-0.583D-03-0.277D-02 0.753D-02 0.190D-01 0.105D-01 Coeff: -0.142D+00-0.352D-01 0.310D+00 0.835D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=4.16D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26661063246 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.26661063248 IErMin=17 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05-0.220D-05 0.502D-06-0.850D-05 0.701D-05-0.324D-05 Coeff-Com: 0.248D-03 0.266D-04-0.136D-02-0.216D-02 0.261D-02 0.184D-01 Coeff-Com: -0.196D-02-0.466D-01-0.639D-01 0.240D-01 0.107D+01 Coeff: 0.114D-05-0.220D-05 0.502D-06-0.850D-05 0.701D-05-0.324D-05 Coeff: 0.248D-03 0.266D-04-0.136D-02-0.216D-02 0.261D-02 0.184D-01 Coeff: -0.196D-02-0.466D-01-0.639D-01 0.240D-01 0.107D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=6.07D-08 DE= 1.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26661063 A.U. after 17 cycles Convg = 0.4471D-08 -V/T = 2.0037 KE= 3.854107288032D+03 PE=-1.170191147360D+04 EE= 2.740070831456D+03 Leave Link 502 at Sat Feb 6 19:37:31 2010, MaxMem= 33554432 cpu: 32.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:37:31 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:37:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:37:39 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90546877D+00 9.37167527D-01-7.24550612D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000583278 0.000764666 0.000138639 2 17 0.000277932 0.002060880 0.000554488 3 17 -0.000594468 -0.000493304 -0.000992348 4 17 0.000481634 -0.000499743 -0.000653069 5 6 0.000478389 -0.002817193 0.004213494 6 6 -0.000085643 0.000260815 -0.001819449 7 1 0.000422321 0.000463112 -0.001204751 8 1 -0.000029374 0.000521057 -0.000855944 9 17 -0.000773077 -0.000030159 0.000094144 10 17 0.000405564 -0.000230132 0.000524796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213494 RMS 0.001173599 Leave Link 716 at Sat Feb 6 19:37:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004709880 RMS 0.001223057 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12231D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -3.22D-03 DEPred=-2.69D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 6.0000D-01 6.9340D-01 Trust test= 1.20D+00 RLast= 2.31D-01 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00731 0.02796 0.03055 0.03783 0.04661 Eigenvalues --- 0.04899 0.05576 0.06716 0.07917 0.09522 Eigenvalues --- 0.09896 0.11307 0.12085 0.15673 0.16693 Eigenvalues --- 0.18677 0.21220 0.23711 0.25713 0.29456 Eigenvalues --- 0.29617 0.35403 0.43861 0.474161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.39720090D-04 EMin= 7.30517860D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.02402934 RMS(Int)= 0.00031338 Iteration 2 RMS(Cart)= 0.00027310 RMS(Int)= 0.00006902 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36961 -0.00144 0.00022 -0.03133 -0.03111 4.33850 R2 4.24813 0.00091 0.00049 0.01269 0.01318 4.26131 R3 4.25085 0.00071 0.00038 0.01043 0.01081 4.26166 R4 3.52273 -0.00171 -0.01097 -0.00193 -0.01288 3.50985 R5 3.65303 0.00007 -0.00094 0.00255 0.00159 3.65462 R6 2.65619 0.00471 -0.00041 0.01054 0.01013 2.66632 R7 3.49433 -0.00059 0.00043 -0.00140 -0.00097 3.49336 R8 3.48842 -0.00009 0.00047 0.00195 0.00242 3.49084 R9 2.03998 0.00101 0.00025 -0.00013 0.00012 2.04010 R10 2.04127 0.00053 0.00029 -0.00105 -0.00075 2.04052 A1 1.65128 0.00059 -0.00024 0.01584 0.01587 1.66715 A2 1.65975 0.00048 -0.00046 0.00665 0.00602 1.66577 A3 2.06971 -0.00410 -0.00156 -0.03382 -0.03534 2.03438 A4 2.82725 -0.00252 -0.00043 -0.03078 -0.03122 2.79602 A5 1.80379 0.00151 -0.00056 0.00927 0.00878 1.81258 A6 1.58847 0.00058 -0.00005 -0.00063 -0.00053 1.58794 A7 1.81960 0.00133 -0.00059 0.00132 0.00065 1.82025 A8 1.58870 0.00056 0.00024 0.00155 0.00172 1.59042 A9 2.01338 0.00031 0.00014 -0.00214 -0.00199 2.01139 A10 2.03011 0.00007 0.00009 -0.00304 -0.00297 2.02714 A11 2.09666 0.00034 -0.00033 0.00041 -0.00004 2.09662 A12 2.09805 0.00042 -0.00071 0.00581 0.00516 2.10321 A13 1.90692 -0.00066 -0.00074 -0.00153 -0.00231 1.90461 A14 1.96253 0.00055 0.00105 -0.00101 0.00003 1.96256 A15 1.96218 0.00047 0.00111 0.00123 0.00235 1.96453 A16 2.05515 0.00055 -0.00006 0.00826 0.00818 2.06333 A17 2.05487 0.00053 0.00095 0.01157 0.01248 2.06736 A18 2.07110 -0.00084 -0.00025 -0.01394 -0.01429 2.05681 D1 1.13428 -0.00030 -0.00053 -0.00289 -0.00345 1.13082 D2 -1.13312 0.00031 0.00037 0.00479 0.00513 -1.12799 D3 2.93038 -0.00018 -0.00177 0.00930 0.00750 2.93788 D4 0.66299 0.00043 -0.00087 0.01698 0.01607 0.67906 D5 -0.68180 -0.00008 0.00107 0.00174 0.00279 -0.67901 D6 -2.94920 0.00053 0.00197 0.00942 0.01137 -2.93783 D7 1.94885 -0.00008 -0.00117 0.00256 0.00145 1.95030 D8 -1.94238 -0.00027 0.00062 -0.01822 -0.01750 -1.95988 D9 -2.44369 0.00117 -0.00263 0.02241 0.01971 -2.42399 D10 -0.05174 0.00098 -0.00084 0.00162 0.00076 -0.05099 D11 0.02854 -0.00070 0.00016 0.00975 0.00985 0.03839 D12 2.42049 -0.00090 0.00195 -0.01103 -0.00910 2.41139 D13 0.09113 0.00027 0.00224 0.00257 0.00483 0.09596 D14 -2.57495 -0.00002 0.00094 -0.00635 -0.00545 -2.58039 D15 2.55532 0.00022 -0.00114 0.00976 0.00865 2.56397 D16 -0.11076 -0.00007 -0.00244 0.00084 -0.00162 -0.11238 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.094654 0.001800 NO RMS Displacement 0.023988 0.001200 NO Predicted change in Energy=-2.319966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015561 0.389066 -0.138457 2 17 0 -1.003237 -1.521288 1.134827 3 17 0 -3.146444 0.167097 -0.842040 4 17 0 1.105288 0.170053 -0.873202 5 6 0 -1.017271 2.001526 0.783309 6 6 0 -1.022811 2.266486 -0.602534 7 1 0 -0.099597 2.580097 -1.066004 8 1 0 -1.949039 2.575697 -1.063454 9 17 0 0.498745 2.337918 1.786247 10 17 0 -2.512368 2.350315 1.810656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.295836 0.000000 3 Cl 2.254987 3.369271 0.000000 4 Cl 2.255176 3.367298 4.251848 0.000000 5 C 1.857332 3.540336 3.246577 3.256314 0.000000 6 C 1.933940 4.167258 2.995766 2.999516 1.410956 7 H 2.549500 4.741475 3.893072 2.701340 2.144022 8 H 2.551147 4.744709 2.698917 3.892587 2.146718 9 Cl 3.129798 4.192109 4.990768 3.484280 1.848608 10 Cl 3.144197 4.209933 3.493607 5.004406 1.847272 6 7 8 9 10 6 C 0.000000 7 H 1.079574 0.000000 8 H 1.079795 1.849450 0.000000 9 Cl 2.833110 2.924381 3.764171 0.000000 10 Cl 2.837128 3.761574 2.937455 3.011238 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7332980 0.6798558 0.5019712 Leave Link 202 at Sat Feb 6 19:37:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1240.9329773509 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:37:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:39 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:37:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47931989138 Leave Link 401 at Sat Feb 6 19:37:41 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26648124024 DIIS: error= 4.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26648124024 IErMin= 1 ErrMin= 4.34D-03 ErrMax= 4.34D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.43D-04 MaxDP=7.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26667207814 Delta-E= -0.000190837894 Rises=F Damp=T DIIS: error= 2.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26667207814 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.953D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.932D+00 0.193D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=3.78D-03 DE=-1.91D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26634335753 Delta-E= 0.000328720603 Rises=F Damp=F DIIS: error= 5.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26667207814 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 5.15D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 3.33D-04 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01 Coeff-Com: -0.860D+00 0.171D+01 0.148D+00 Coeff-En: 0.000D+00 0.813D+00 0.187D+00 Coeff: -0.105D+00 0.923D+00 0.182D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=6.53D-03 DE= 3.29D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26662212781 Delta-E= -0.000278770272 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26667207814 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 4.97D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.351D+00 0.695D+00 0.305D+00 0.351D+00 Coeff-En: 0.000D+00 0.000D+00 0.397D+00 0.603D+00 Coeff: -0.500D-01 0.989D-01 0.384D+00 0.567D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=2.89D-03 DE=-2.79D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26687709899 Delta-E= -0.000254971188 Rises=F Damp=F DIIS: error= 7.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26687709899 IErMin= 5 ErrMin= 7.83D-04 ErrMax= 7.83D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.83D-03 Coeff-Com: 0.146D+00-0.294D+00 0.213D+00 0.443D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: 0.145D+00-0.292D+00 0.212D+00 0.440D+00 0.495D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=5.79D-04 DE=-2.55D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26689303755 Delta-E= -0.000015938551 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26689303755 IErMin= 6 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 2.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D+00-0.260D+00 0.850D-01 0.214D+00 0.298D+00 0.533D+00 Coeff: 0.130D+00-0.260D+00 0.850D-01 0.214D+00 0.298D+00 0.533D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=5.31D-05 DE=-1.59D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26689314431 Delta-E= -0.000000106767 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26689314431 IErMin= 7 ErrMin= 7.31D-06 ErrMax= 7.31D-06 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 7.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01-0.571D-01 0.457D-02 0.253D-01 0.539D-01 0.208D+00 Coeff-Com: 0.737D+00 Coeff: 0.286D-01-0.571D-01 0.457D-02 0.253D-01 0.539D-01 0.208D+00 Coeff: 0.737D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.89D-05 DE=-1.07D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26689315863 Delta-E= -0.000000014314 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26689315863 IErMin= 8 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.550D-02-0.105D-01-0.174D-01-0.152D-01 0.323D-01 Coeff-Com: 0.401D+00 0.607D+00 Coeff: -0.270D-02 0.550D-02-0.105D-01-0.174D-01-0.152D-01 0.323D-01 Coeff: 0.401D+00 0.607D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.72D-05 DE=-1.43D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26689316453 Delta-E= -0.000000005905 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26689316453 IErMin= 9 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.233D-01-0.565D-02-0.160D-01-0.272D-01-0.609D-01 Coeff-Com: -0.104D+00 0.165D+00 0.104D+01 Coeff: -0.117D-01 0.233D-01-0.565D-02-0.160D-01-0.272D-01-0.609D-01 Coeff: -0.104D+00 0.165D+00 0.104D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=2.24D-05 DE=-5.91D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26689316776 Delta-E= -0.000000003231 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26689316776 IErMin=10 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.431D-02 0.207D-02 0.129D-02-0.226D-02-0.281D-01 Coeff-Com: -0.162D+00-0.128D+00 0.339D+00 0.976D+00 Coeff: -0.217D-02 0.431D-02 0.207D-02 0.129D-02-0.226D-02-0.281D-01 Coeff: -0.162D+00-0.128D+00 0.339D+00 0.976D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=1.48D-05 DE=-3.23D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26689316885 Delta-E= -0.000000001091 Rises=F Damp=F DIIS: error= 7.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26689316885 IErMin=11 ErrMin= 7.21D-07 ErrMax= 7.21D-07 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.459D-02 0.206D-02 0.450D-02 0.668D-02 0.599D-02 Coeff-Com: -0.227D-01-0.721D-01-0.188D+00 0.314D+00 0.952D+00 Coeff: 0.230D-02-0.459D-02 0.206D-02 0.450D-02 0.668D-02 0.599D-02 Coeff: -0.227D-01-0.721D-01-0.188D+00 0.314D+00 0.952D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=7.18D-06 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26689316907 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26689316907 IErMin=12 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 6.58D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.349D-02 0.747D-03 0.232D-02 0.424D-02 0.933D-02 Coeff-Com: 0.204D-01-0.135D-01-0.169D+00-0.319D-01 0.495D+00 0.684D+00 Coeff: 0.175D-02-0.349D-02 0.747D-03 0.232D-02 0.424D-02 0.933D-02 Coeff: 0.204D-01-0.135D-01-0.169D+00-0.319D-01 0.495D+00 0.684D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.12D-06 DE=-2.16D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26689316908 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26689316908 IErMin=13 ErrMin= 7.58D-08 ErrMax= 7.58D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 6.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.207D-03-0.149D-03-0.127D-03 0.123D-03 0.240D-02 Coeff-Com: 0.126D-01 0.790D-02-0.300D-01-0.706D-01 0.645D-02 0.271D+00 Coeff-Com: 0.800D+00 Coeff: 0.104D-03-0.207D-03-0.149D-03-0.127D-03 0.123D-03 0.240D-02 Coeff: 0.126D-01 0.790D-02-0.300D-01-0.706D-01 0.645D-02 0.271D+00 Coeff: 0.800D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=6.07D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26689316910 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26689316910 IErMin=14 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.475D-03-0.177D-03-0.424D-03-0.625D-03-0.476D-03 Coeff-Com: 0.163D-02 0.563D-02 0.140D-01-0.252D-01-0.788D-01 0.235D-01 Coeff-Com: 0.383D+00 0.678D+00 Coeff: -0.238D-03 0.475D-03-0.177D-03-0.424D-03-0.625D-03-0.476D-03 Coeff: 0.163D-02 0.563D-02 0.140D-01-0.252D-01-0.788D-01 0.235D-01 Coeff: 0.383D+00 0.678D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.55D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26689316910 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26689316910 IErMin=15 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 2.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.904D-04 0.162D-04-0.892D-05-0.812D-04-0.648D-03 Coeff-Com: -0.311D-02-0.214D-03 0.798D-02 0.154D-01-0.125D-01-0.621D-01 Coeff-Com: -0.185D+00 0.124D+00 0.112D+01 Coeff: -0.454D-04 0.904D-04 0.162D-04-0.892D-05-0.812D-04-0.648D-03 Coeff: -0.311D-02-0.214D-03 0.798D-02 0.154D-01-0.125D-01-0.621D-01 Coeff: -0.185D+00 0.124D+00 0.112D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.42D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26689316908 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3868.26689316910 IErMin=16 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 4.23D-15 BMatP= 3.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.50D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.234D-04-0.466D-04 0.145D-04 0.401D-04 0.179D-03 0.854D-03 Coeff-Com: -0.517D-03-0.321D-02-0.246D-02 0.104D-01 0.185D-01 0.418D-02 Coeff-Com: -0.977D-01-0.324D+00 0.139D+01 Coeff: 0.234D-04-0.466D-04 0.145D-04 0.401D-04 0.179D-03 0.854D-03 Coeff: -0.517D-03-0.321D-02-0.246D-02 0.104D-01 0.185D-01 0.418D-02 Coeff: -0.977D-01-0.324D+00 0.139D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=1.42D-07 DE= 1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26689317 A.U. after 16 cycles Convg = 0.7040D-08 -V/T = 2.0037 KE= 3.854089776294D+03 PE=-1.170482876913D+04 EE= 2.741539122316D+03 Leave Link 502 at Sat Feb 6 19:38:11 2010, MaxMem= 33554432 cpu: 30.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:38:11 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:38:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90731946D+00 8.94304920D-01-7.28624432D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000422230 0.001958122 -0.002346820 2 17 -0.000038887 -0.000418665 0.001617478 3 17 0.000652579 -0.000560403 -0.000322504 4 17 -0.000655133 -0.000465209 -0.000492999 5 6 0.000390973 -0.000816818 0.001447939 6 6 0.000103138 -0.001043046 -0.000116073 7 1 0.001138957 0.000531737 0.000148267 8 1 -0.001050316 0.000530621 0.000554346 9 17 -0.000575211 0.000367797 -0.000024896 10 17 0.000456131 -0.000084136 -0.000464739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346820 RMS 0.000861514 Leave Link 716 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002447714 RMS 0.000801974 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80197D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.83D-04 DEPred=-2.32D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 1.0091D+00 2.3439D-01 Trust test= 1.22D+00 RLast= 7.81D-02 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.02956 0.03057 0.03767 0.04531 Eigenvalues --- 0.04887 0.05033 0.05869 0.08196 0.09349 Eigenvalues --- 0.09773 0.11308 0.12164 0.15455 0.17142 Eigenvalues --- 0.19826 0.21428 0.23651 0.27140 0.29392 Eigenvalues --- 0.30491 0.35498 0.43477 0.473971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.74530420D-04 EMin= 7.76267397D-03 Quartic linear search produced a step of 0.28035. Iteration 1 RMS(Cart)= 0.01915995 RMS(Int)= 0.00031825 Iteration 2 RMS(Cart)= 0.00026074 RMS(Int)= 0.00008660 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33850 0.00125 -0.00872 0.00042 -0.00830 4.33020 R2 4.26131 -0.00046 0.00370 0.00125 0.00495 4.26625 R3 4.26166 -0.00041 0.00303 0.00160 0.00463 4.26630 R4 3.50985 0.00001 -0.00361 -0.00307 -0.00668 3.50317 R5 3.65462 -0.00018 0.00045 -0.00374 -0.00330 3.65132 R6 2.66632 0.00007 0.00284 -0.00253 0.00030 2.66662 R7 3.49336 -0.00042 -0.00027 -0.00083 -0.00110 3.49226 R8 3.49084 -0.00065 0.00068 -0.00067 0.00001 3.49085 R9 2.04010 0.00107 0.00003 0.00122 0.00126 2.04135 R10 2.04052 0.00082 -0.00021 0.00086 0.00064 2.04116 A1 1.66715 0.00008 0.00445 0.00714 0.01191 1.67906 A2 1.66577 0.00023 0.00169 0.00414 0.00570 1.67148 A3 2.03438 -0.00245 -0.00991 -0.02290 -0.03276 2.00162 A4 2.79602 -0.00240 -0.00875 -0.02290 -0.03163 2.76440 A5 1.81258 0.00134 0.00246 0.00382 0.00639 1.81897 A6 1.58794 0.00104 -0.00015 0.00403 0.00407 1.59201 A7 1.82025 0.00142 0.00018 0.00491 0.00504 1.82528 A8 1.59042 0.00092 0.00048 0.00181 0.00217 1.59259 A9 2.01139 0.00075 -0.00056 0.00482 0.00427 2.01566 A10 2.02714 -0.00026 -0.00083 -0.00203 -0.00287 2.02428 A11 2.09662 0.00006 -0.00001 -0.00102 -0.00118 2.09545 A12 2.10321 -0.00007 0.00145 -0.00273 -0.00113 2.10207 A13 1.90461 -0.00023 -0.00065 0.00128 0.00063 1.90524 A14 1.96256 0.00044 0.00001 0.00585 0.00587 1.96843 A15 1.96453 -0.00032 0.00066 0.00575 0.00639 1.97092 A16 2.06333 -0.00007 0.00229 -0.00352 -0.00124 2.06209 A17 2.06736 -0.00049 0.00350 -0.00253 0.00095 2.06831 A18 2.05681 0.00035 -0.00401 -0.00088 -0.00496 2.05185 D1 1.13082 0.00004 -0.00097 -0.00192 -0.00302 1.12780 D2 -1.12799 -0.00011 0.00144 -0.00672 -0.00543 -1.13342 D3 2.93788 -0.00001 0.00210 0.00013 0.00220 2.94008 D4 0.67906 -0.00016 0.00451 -0.00468 -0.00020 0.67886 D5 -0.67901 -0.00011 0.00078 -0.00085 -0.00003 -0.67904 D6 -2.93783 -0.00026 0.00319 -0.00565 -0.00243 -2.94026 D7 1.95030 -0.00030 0.00041 -0.01597 -0.01545 1.93486 D8 -1.95988 0.00035 -0.00491 -0.00540 -0.01016 -1.97005 D9 -2.42399 0.00062 0.00553 -0.00462 0.00082 -2.42317 D10 -0.05099 0.00127 0.00021 0.00594 0.00610 -0.04489 D11 0.03839 -0.00130 0.00276 -0.01118 -0.00850 0.02989 D12 2.41139 -0.00065 -0.00255 -0.00061 -0.00322 2.40817 D13 0.09596 0.00026 0.00135 -0.00254 -0.00116 0.09480 D14 -2.58039 0.00063 -0.00153 0.01349 0.01195 -2.56844 D15 2.56397 -0.00022 0.00243 -0.00619 -0.00374 2.56023 D16 -0.11238 0.00015 -0.00046 0.00984 0.00938 -0.10301 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.068844 0.001800 NO RMS Displacement 0.019161 0.001200 NO Predicted change in Energy=-1.031143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017905 0.388077 -0.148232 2 17 0 -0.998746 -1.485231 1.171258 3 17 0 -3.148100 0.162557 -0.861104 4 17 0 1.101085 0.162221 -0.893718 5 6 0 -1.016655 1.991000 0.783007 6 6 0 -1.021826 2.266483 -0.600948 7 1 0 -0.098373 2.588060 -1.060010 8 1 0 -1.945914 2.586876 -1.059320 9 17 0 0.497745 2.325783 1.787850 10 17 0 -2.513604 2.331142 1.810567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.291442 0.000000 3 Cl 2.257604 3.386063 0.000000 4 Cl 2.257627 3.374540 4.249311 0.000000 5 C 1.853798 3.497890 3.254130 3.262003 0.000000 6 C 1.932194 4.149290 3.002536 3.003396 1.411117 7 H 2.552802 4.730848 3.901725 2.711281 2.143929 8 H 2.554603 4.738635 2.713275 3.897510 2.147734 9 Cl 3.130545 4.140470 4.998869 3.497974 1.848025 10 Cl 3.138393 4.155504 3.499024 5.008329 1.847277 6 7 8 9 10 6 C 0.000000 7 H 1.080239 0.000000 8 H 1.080136 1.847542 0.000000 9 Cl 2.831779 2.921378 3.761119 0.000000 10 Cl 2.836369 3.760260 2.936652 3.011440 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7300170 0.6823667 0.5052551 Leave Link 202 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1241.5558626538 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:19 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:38:20 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48074880017 Leave Link 401 at Sat Feb 6 19:38:21 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26680076182 DIIS: error= 3.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26680076182 IErMin= 1 ErrMin= 3.53D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 8.13D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.62D-04 MaxDP=4.89D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26691652547 Delta-E= -0.000115763644 Rises=F Damp=T DIIS: error= 1.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26691652547 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 2.07D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: -0.982D+00 0.198D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.965D+00 0.196D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=3.18D-03 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26688442890 Delta-E= 0.000032096566 Rises=F Damp=F DIIS: error= 2.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26691652547 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 2.87D-03 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 2.07D-04 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: -0.862D+00 0.171D+01 0.148D+00 Coeff-En: 0.000D+00 0.606D+00 0.394D+00 Coeff: -0.136D+00 0.780D+00 0.356D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=5.12D-03 DE= 3.21D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26648981007 Delta-E= 0.000394618830 Rises=F Damp=F DIIS: error= 5.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26691652547 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 5.26D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 2.07D-04 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: -0.301D+00 0.597D+00 0.474D+00 0.231D+00 Coeff-En: 0.000D+00 0.000D+00 0.672D+00 0.328D+00 Coeff: -0.365D-01 0.723D-01 0.648D+00 0.316D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.83D-03 DE= 3.95D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26702846037 Delta-E= -0.000538650298 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26702846037 IErMin= 5 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 2.07D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.894D-01-0.179D+00 0.410D+00 0.123D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.228D+00 0.000D+00 0.772D+00 Coeff: 0.885D-01-0.177D+00 0.408D+00 0.122D+00 0.558D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=6.89D-04 DE=-5.39D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26705072763 Delta-E= -0.000022267262 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26705072763 IErMin= 6 ErrMin= 5.02D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 4.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-01-0.155D+00 0.154D+00 0.413D-01 0.285D+00 0.596D+00 Coeff: 0.778D-01-0.155D+00 0.154D+00 0.413D-01 0.285D+00 0.596D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=4.54D-05 DE=-2.23D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26705084639 Delta-E= -0.000000118763 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26705084639 IErMin= 7 ErrMin= 9.38D-06 ErrMax= 9.38D-06 EMaxC= 1.00D-01 BMatC= 7.90D-09 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.311D-01-0.241D-01-0.747D-02-0.472D-03 0.296D+00 Coeff-Com: 0.751D+00 Coeff: 0.157D-01-0.311D-01-0.241D-01-0.747D-02-0.472D-03 0.296D+00 Coeff: 0.751D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=3.80D-05 DE=-1.19D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26705087090 Delta-E= -0.000000024507 Rises=F Damp=F DIIS: error= 5.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26705087090 IErMin= 8 ErrMin= 5.79D-06 ErrMax= 5.79D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 7.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-02 0.180D-01-0.460D-01-0.135D-01-0.642D-01 0.204D-01 Coeff-Com: 0.352D+00 0.742D+00 Coeff: -0.895D-02 0.180D-01-0.460D-01-0.135D-01-0.642D-01 0.204D-01 Coeff: 0.352D+00 0.742D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.82D-05 DE=-2.45D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26705088157 Delta-E= -0.000000010663 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26705088157 IErMin= 9 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 6.83D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.277D-01-0.182D-01-0.499D-02-0.437D-01-0.132D+00 Coeff-Com: -0.138D+00 0.439D+00 0.883D+00 Coeff: -0.139D-01 0.277D-01-0.182D-01-0.499D-02-0.437D-01-0.132D+00 Coeff: -0.138D+00 0.439D+00 0.883D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.04D-05 DE=-1.07D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26705088734 Delta-E= -0.000000005775 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26705088734 IErMin=10 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 6.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.130D-02 0.113D-01 0.411D-02 0.112D-01-0.365D-01 Coeff-Com: -0.136D+00-0.132D+00 0.180D+00 0.110D+01 Coeff: 0.634D-03-0.130D-02 0.113D-01 0.411D-02 0.112D-01-0.365D-01 Coeff: -0.136D+00-0.132D+00 0.180D+00 0.110D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.92D-05 DE=-5.78D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26705088901 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26705088901 IErMin=11 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.566D-02 0.896D-02 0.286D-02 0.135D-01 0.793D-02 Coeff-Com: -0.360D-01-0.146D+00-0.108D+00 0.536D+00 0.723D+00 Coeff: 0.283D-02-0.566D-02 0.896D-02 0.286D-02 0.135D-01 0.793D-02 Coeff: -0.360D-01-0.146D+00-0.108D+00 0.536D+00 0.723D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=6.49D-06 DE=-1.67D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26705088921 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 9.23D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26705088921 IErMin=12 ErrMin= 9.23D-07 ErrMax= 9.23D-07 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.206D-02 0.170D-02 0.265D-03 0.367D-02 0.108D-01 Coeff-Com: 0.131D-01-0.284D-01-0.852D-01-0.400D-01 0.303D+00 0.822D+00 Coeff: 0.103D-02-0.206D-02 0.170D-02 0.265D-03 0.367D-02 0.108D-01 Coeff: 0.131D-01-0.284D-01-0.852D-01-0.400D-01 0.303D+00 0.822D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.83D-06 DE=-1.98D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26705088924 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26705088924 IErMin=13 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 2.31D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-04-0.128D-03-0.432D-03-0.226D-03-0.137D-03 0.438D-02 Coeff-Com: 0.115D-01 0.271D-02-0.261D-01-0.808D-01 0.536D-01 0.353D+00 Coeff-Com: 0.683D+00 Coeff: 0.651D-04-0.128D-03-0.432D-03-0.226D-03-0.137D-03 0.438D-02 Coeff: 0.115D-01 0.271D-02-0.261D-01-0.808D-01 0.536D-01 0.353D+00 Coeff: 0.683D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=7.02D-07 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26705088927 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26705088927 IErMin=14 ErrMin= 8.92D-08 ErrMax= 8.92D-08 EMaxC= 1.00D-01 BMatC= 5.81D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.648D-03-0.773D-03-0.174D-03-0.134D-02-0.200D-02 Coeff-Com: -0.187D-03 0.974D-02 0.209D-01-0.195D-01-0.788D-01-0.124D+00 Coeff-Com: 0.335D+00 0.861D+00 Coeff: -0.325D-03 0.648D-03-0.773D-03-0.174D-03-0.134D-02-0.200D-02 Coeff: -0.187D-03 0.974D-02 0.209D-01-0.195D-01-0.788D-01-0.124D+00 Coeff: 0.335D+00 0.861D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=5.05D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26705088925 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26705088927 IErMin=15 ErrMin= 5.68D-08 ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.301D-04 0.196D-03 0.715D-04 0.171D-03-0.733D-03 Coeff-Com: -0.250D-02-0.224D-02 0.436D-02 0.239D-01-0.979D-02-0.925D-01 Coeff-Com: -0.254D+00 0.693D-02 0.133D+01 Coeff: 0.149D-04-0.301D-04 0.196D-03 0.715D-04 0.171D-03-0.733D-03 Coeff: -0.250D-02-0.224D-02 0.436D-02 0.239D-01-0.979D-02-0.925D-01 Coeff: -0.254D+00 0.693D-02 0.133D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=4.23D-07 DE= 2.18D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26705088925 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3868.26705088927 IErMin=16 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 1.41D-14 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-04-0.143D-03 0.192D-03 0.504D-04 0.288D-03 0.300D-03 Coeff-Com: -0.481D-03-0.247D-02-0.292D-02 0.657D-02 0.166D-01 0.140D-01 Coeff-Com: -0.105D+00-0.199D+00 0.273D+00 0.100D+01 Coeff: 0.718D-04-0.143D-03 0.192D-03 0.504D-04 0.288D-03 0.300D-03 Coeff: -0.481D-03-0.247D-02-0.292D-02 0.657D-02 0.166D-01 0.140D-01 Coeff: -0.105D+00-0.199D+00 0.273D+00 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.93D-09 MaxDP=1.54D-07 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26705089 A.U. after 16 cycles Convg = 0.8935D-08 -V/T = 2.0037 KE= 3.854082414166D+03 PE=-1.170605475378D+04 EE= 2.742149426075D+03 Leave Link 502 at Sat Feb 6 19:38:49 2010, MaxMem= 33554432 cpu: 27.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:38:49 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:38:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:57 2010, MaxMem= 33554432 cpu: 7.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91012132D+00 8.79599076D-01-7.32176925D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000046709 0.002249576 -0.003281274 2 17 -0.000216093 -0.001282634 0.001780019 3 17 0.001273502 -0.000561642 -0.000025638 4 17 -0.001188534 -0.000366166 -0.000210837 5 6 0.000154043 0.000031320 0.002219977 6 6 0.000213849 -0.000429160 -0.001014133 7 1 0.000907053 0.000062337 0.000313782 8 1 -0.001076414 0.000101553 0.000710970 9 17 -0.000432007 0.000191723 -0.000065175 10 17 0.000411311 0.000003093 -0.000427692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281274 RMS 0.001058451 Leave Link 716 at Sat Feb 6 19:38:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002077496 RMS 0.000751518 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .75152D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.58D-04 DEPred=-1.03D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 5.83D-02 DXNew= 1.0091D+00 1.7489D-01 Trust test= 1.53D+00 RLast= 5.83D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00823 0.02377 0.03006 0.03311 0.04368 Eigenvalues --- 0.04734 0.04931 0.06144 0.08064 0.08883 Eigenvalues --- 0.09797 0.11310 0.12271 0.15538 0.17768 Eigenvalues --- 0.20645 0.21387 0.23534 0.25847 0.28808 Eigenvalues --- 0.29574 0.36759 0.42481 0.474011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-7.33777301D-05. DIIS coeffs: 2.17742 -1.17742 Iteration 1 RMS(Cart)= 0.03181267 RMS(Int)= 0.00066827 Iteration 2 RMS(Cart)= 0.00060487 RMS(Int)= 0.00019224 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.33020 0.00208 -0.00978 0.01355 0.00378 4.33398 R2 4.26625 -0.00114 0.00582 -0.00657 -0.00074 4.26551 R3 4.26630 -0.00101 0.00545 -0.00519 0.00027 4.26656 R4 3.50317 0.00084 -0.00786 0.00411 -0.00373 3.49944 R5 3.65132 -0.00045 -0.00388 -0.01235 -0.01625 3.63507 R6 2.66662 0.00056 0.00036 0.00515 0.00550 2.67212 R7 3.49226 -0.00036 -0.00130 -0.00183 -0.00313 3.48913 R8 3.49085 -0.00057 0.00001 -0.00165 -0.00164 3.48921 R9 2.04135 0.00066 0.00148 0.00124 0.00272 2.04407 R10 2.04116 0.00065 0.00076 0.00161 0.00237 2.04353 A1 1.67906 -0.00021 0.01402 0.00219 0.01708 1.69614 A2 1.67148 0.00009 0.00672 0.00282 0.00955 1.68102 A3 2.00162 -0.00168 -0.03857 -0.01886 -0.05726 1.94436 A4 2.76440 -0.00154 -0.03724 -0.01612 -0.05322 2.71118 A5 1.81897 0.00134 0.00752 0.00877 0.01653 1.83550 A6 1.59201 0.00105 0.00479 0.00395 0.00916 1.60117 A7 1.82528 0.00129 0.00593 0.00583 0.01171 1.83700 A8 1.59259 0.00080 0.00256 0.00538 0.00777 1.60036 A9 2.01566 0.00056 0.00503 0.00177 0.00679 2.02245 A10 2.02428 0.00006 -0.00337 0.00047 -0.00292 2.02135 A11 2.09545 0.00012 -0.00139 0.00126 -0.00037 2.09508 A12 2.10207 0.00006 -0.00134 0.00005 -0.00105 2.10102 A13 1.90524 -0.00023 0.00074 0.00129 0.00203 1.90727 A14 1.96843 0.00000 0.00691 -0.00121 0.00571 1.97414 A15 1.97092 -0.00043 0.00752 -0.00157 0.00591 1.97683 A16 2.06209 -0.00022 -0.00146 -0.00013 -0.00163 2.06046 A17 2.06831 -0.00055 0.00112 -0.00179 -0.00070 2.06760 A18 2.05185 0.00064 -0.00584 0.00117 -0.00477 2.04709 D1 1.12780 0.00014 -0.00356 0.00384 0.00005 1.12785 D2 -1.13342 -0.00015 -0.00639 -0.00041 -0.00702 -1.14044 D3 2.94008 -0.00001 0.00259 0.00402 0.00647 2.94655 D4 0.67886 -0.00030 -0.00024 -0.00022 -0.00060 0.67825 D5 -0.67904 -0.00002 -0.00003 0.00457 0.00469 -0.67435 D6 -2.94026 -0.00031 -0.00287 0.00032 -0.00238 -2.94264 D7 1.93486 -0.00012 -0.01819 0.00766 -0.01027 1.92459 D8 -1.97005 0.00041 -0.01197 0.00651 -0.00517 -1.97521 D9 -2.42317 0.00065 0.00096 0.00921 0.01002 -2.41315 D10 -0.04489 0.00117 0.00718 0.00806 0.01512 -0.02977 D11 0.02989 -0.00112 -0.01001 -0.00032 -0.01047 0.01942 D12 2.40817 -0.00060 -0.00379 -0.00147 -0.00537 2.40280 D13 0.09480 0.00013 -0.00137 -0.00229 -0.00362 0.09117 D14 -2.56844 0.00023 0.01407 -0.00095 0.01312 -2.55532 D15 2.56023 -0.00003 -0.00440 0.00250 -0.00187 2.55836 D16 -0.10301 0.00007 0.01104 0.00384 0.01487 -0.08814 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.113527 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-1.471328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021117 0.391003 -0.167110 2 17 0 -0.995294 -1.426566 1.231334 3 17 0 -3.142069 0.151867 -0.901533 4 17 0 1.090157 0.147947 -0.929318 5 6 0 -1.014871 1.978021 0.787135 6 6 0 -1.021379 2.265887 -0.597265 7 1 0 -0.097710 2.597195 -1.052344 8 1 0 -1.944872 2.600126 -1.049867 9 17 0 0.498162 2.307792 1.792651 10 17 0 -2.513301 2.303696 1.815666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.293441 0.000000 3 Cl 2.257211 3.413095 0.000000 4 Cl 2.257768 3.390665 4.232320 0.000000 5 C 1.851823 3.433498 3.272829 3.275137 0.000000 6 C 1.923596 4.120518 3.009815 3.009072 1.414027 7 H 2.550216 4.712907 3.907749 2.724882 2.146682 8 H 2.552020 4.724387 2.729333 3.903731 2.150928 9 Cl 3.134159 4.060901 5.015768 3.524841 1.846369 10 Cl 3.133115 4.069478 3.522626 5.016683 1.846411 6 7 8 9 10 6 C 0.000000 7 H 1.081678 0.000000 8 H 1.081389 1.847166 0.000000 9 Cl 2.832395 2.921098 3.759492 0.000000 10 Cl 2.837164 3.761211 2.936368 3.011554 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7266100 0.6834399 0.5100231 Leave Link 202 at Sat Feb 6 19:38:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1242.1781445766 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:38:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:58 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:38:58 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48237989266 Leave Link 401 at Sat Feb 6 19:38:59 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26651448748 DIIS: error= 5.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26651448748 IErMin= 1 ErrMin= 5.63D-03 ErrMax= 5.63D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.75D-04 MaxDP=8.54D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26683790969 Delta-E= -0.000323422217 Rises=F Damp=T DIIS: error= 2.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26683790969 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 5.74D-04 BMatP= 2.24D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: -0.955D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.928D+00 0.193D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=5.72D-03 DE=-3.23D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26623066978 Delta-E= 0.000607239918 Rises=F Damp=F DIIS: error= 7.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26683790969 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 7.02D-03 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 5.74D-04 IDIUse=3 WtCom= 1.07D-01 WtEn= 8.93D-01 Coeff-Com: -0.865D+00 0.172D+01 0.145D+00 Coeff-En: 0.000D+00 0.821D+00 0.179D+00 Coeff: -0.923D-01 0.917D+00 0.175D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=8.04D-03 DE= 6.07D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26677639514 Delta-E= -0.000545725366 Rises=F Damp=F DIIS: error= 4.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26683790969 IErMin= 2 ErrMin= 2.82D-03 ErrMax= 4.72D-03 EMaxC= 1.00D-01 BMatC= 8.21D-04 BMatP= 5.74D-04 IDIUse=3 WtCom= 1.27D-01 WtEn= 8.73D-01 Coeff-Com: -0.242D+00 0.478D+00 0.330D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.386D+00 0.614D+00 Coeff: -0.308D-01 0.607D-01 0.378D+00 0.592D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=3.74D-03 DE=-5.46D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26720436526 Delta-E= -0.000427970114 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26720436526 IErMin= 5 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 5.74D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.265D+00-0.529D+00 0.177D+00 0.467D+00 0.621D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.125D+00 0.875D+00 Coeff: 0.262D+00-0.524D+00 0.175D+00 0.463D+00 0.623D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=6.52D-04 DE=-4.28D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26722813721 Delta-E= -0.000023771956 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26722813721 IErMin= 6 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 4.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D+00-0.328D+00 0.556D-01 0.199D+00 0.342D+00 0.567D+00 Coeff: 0.164D+00-0.328D+00 0.556D-01 0.199D+00 0.342D+00 0.567D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=9.02D-05 DE=-2.38D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26722835520 Delta-E= -0.000000217991 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26722835520 IErMin= 7 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.382D-01-0.132D-01-0.785D-02 0.273D-01 0.255D+00 Coeff-Com: 0.757D+00 Coeff: 0.193D-01-0.382D-01-0.132D-01-0.785D-02 0.273D-01 0.255D+00 Coeff: 0.757D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.07D-05 DE=-2.18D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26722841377 Delta-E= -0.000000058571 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26722841377 IErMin= 8 ErrMin= 7.06D-06 ErrMax= 7.06D-06 EMaxC= 1.00D-01 BMatC= 4.64D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.385D-01-0.177D-01-0.407D-01-0.456D-01 0.410D-01 Coeff-Com: 0.404D+00 0.639D+00 Coeff: -0.192D-01 0.385D-01-0.177D-01-0.407D-01-0.456D-01 0.410D-01 Coeff: 0.404D+00 0.639D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=3.15D-05 DE=-5.86D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26722843542 Delta-E= -0.000000021645 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26722843542 IErMin= 9 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.238D-01 0.461D-03-0.769D-02-0.236D-01-0.986D-01 Coeff-Com: -0.236D+00 0.220D+00 0.113D+01 Coeff: -0.119D-01 0.238D-01 0.461D-03-0.769D-02-0.236D-01-0.986D-01 Coeff: -0.236D+00 0.220D+00 0.113D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=4.54D-05 DE=-2.16D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26722845050 Delta-E= -0.000000015082 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26722845050 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-02-0.100D-01 0.542D-02 0.112D-01 0.900D-02-0.136D-01 Coeff-Com: -0.843D-01-0.180D+00 0.777D-01 0.118D+01 Coeff: 0.502D-02-0.100D-01 0.542D-02 0.112D-01 0.900D-02-0.136D-01 Coeff: -0.843D-01-0.180D+00 0.777D-01 0.118D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.57D-05 DE=-1.51D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26722845398 Delta-E= -0.000000003481 Rises=F Damp=F DIIS: error= 9.77D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26722845398 IErMin=11 ErrMin= 9.77D-07 ErrMax= 9.77D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-02-0.102D-01 0.299D-02 0.776D-02 0.972D-02 0.112D-01 Coeff-Com: -0.234D-03-0.154D+00-0.198D+00 0.634D+00 0.692D+00 Coeff: 0.508D-02-0.102D-01 0.299D-02 0.776D-02 0.972D-02 0.112D-01 Coeff: -0.234D-03-0.154D+00-0.198D+00 0.634D+00 0.692D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.20D-07 MaxDP=1.07D-05 DE=-3.48D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26722845457 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26722845457 IErMin=12 ErrMin= 6.11D-07 ErrMax= 6.11D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-03-0.167D-02-0.669D-04 0.492D-03 0.232D-02 0.985D-02 Coeff-Com: 0.255D-01-0.247D-01-0.125D+00-0.222D-01 0.336D+00 0.799D+00 Coeff: 0.838D-03-0.167D-02-0.669D-04 0.492D-03 0.232D-02 0.985D-02 Coeff: 0.255D-01-0.247D-01-0.125D+00-0.222D-01 0.336D+00 0.799D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=5.25D-06 DE=-5.87D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26722845472 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26722845472 IErMin=13 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-03 0.672D-03-0.395D-03-0.763D-03-0.311D-03 0.272D-02 Coeff-Com: 0.960D-02 0.819D-02-0.256D-01-0.843D-01 0.457D-01 0.335D+00 Coeff-Com: 0.710D+00 Coeff: -0.336D-03 0.672D-03-0.395D-03-0.763D-03-0.311D-03 0.272D-02 Coeff: 0.960D-02 0.819D-02-0.256D-01-0.843D-01 0.457D-01 0.335D+00 Coeff: 0.710D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.26D-08 MaxDP=1.45D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26722845474 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26722845474 IErMin=14 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03 0.870D-03-0.167D-03-0.515D-03-0.966D-03-0.176D-02 Coeff-Com: -0.324D-02 0.106D-01 0.276D-01-0.257D-01-0.848D-01-0.108D+00 Coeff-Com: 0.188D+00 0.998D+00 Coeff: -0.436D-03 0.870D-03-0.167D-03-0.515D-03-0.966D-03-0.176D-02 Coeff: -0.324D-02 0.106D-01 0.276D-01-0.257D-01-0.848D-01-0.108D+00 Coeff: 0.188D+00 0.998D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=1.10D-06 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26722845474 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 7.44D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26722845474 IErMin=15 ErrMin= 7.44D-08 ErrMax= 7.44D-08 EMaxC= 1.00D-01 BMatC= 3.34D-13 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-04 0.110D-03 0.734D-04 0.598D-04-0.269D-03-0.155D-02 Coeff-Com: -0.438D-02 0.162D-02 0.194D-01 0.162D-01-0.525D-01-0.148D+00 Coeff-Com: -0.161D+00 0.468D+00 0.862D+00 Coeff: -0.554D-04 0.110D-03 0.734D-04 0.598D-04-0.269D-03-0.155D-02 Coeff: -0.438D-02 0.162D-02 0.194D-01 0.162D-01-0.525D-01-0.148D+00 Coeff: -0.161D+00 0.468D+00 0.862D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=6.81D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26722845475 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26722845475 IErMin=16 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 3.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.210D-03 0.508D-04 0.126D-03 0.242D-03 0.347D-03 Coeff-Com: 0.647D-03-0.262D-02-0.660D-02 0.865D-02 0.164D-01 0.248D-01 Coeff-Com: -0.583D-01-0.218D+00 0.478D-01 0.119D+01 Coeff: 0.105D-03-0.210D-03 0.508D-04 0.126D-03 0.242D-03 0.347D-03 Coeff: 0.647D-03-0.262D-02-0.660D-02 0.865D-02 0.164D-01 0.248D-01 Coeff: -0.583D-01-0.218D+00 0.478D-01 0.119D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.62D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26722845472 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.26722845475 IErMin=17 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D-01 BMatC= 7.16D-14 BMatP= 2.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.82D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: 0.336D-04-0.670D-04 0.337D-04 0.860D-04 0.249D-03 0.547D-03 Coeff-Com: -0.830D-03-0.306D-02-0.107D-02 0.875D-02 0.258D-01 0.236D-01 Coeff-Com: -0.837D-01-0.150D+00-0.134D-01 0.119D+01 Coeff: 0.336D-04-0.670D-04 0.337D-04 0.860D-04 0.249D-03 0.547D-03 Coeff: -0.830D-03-0.306D-02-0.107D-02 0.875D-02 0.258D-01 0.236D-01 Coeff: -0.837D-01-0.150D+00-0.134D-01 0.119D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=9.87D-09 MaxDP=1.49D-07 DE= 2.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26722845 A.U. after 17 cycles Convg = 0.9870D-08 -V/T = 2.0037 KE= 3.854066949511D+03 PE=-1.170725959488D+04 EE= 2.742747272343D+03 Leave Link 502 at Sat Feb 6 19:39:30 2010, MaxMem= 33554432 cpu: 30.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:31 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:39:39 2010, MaxMem= 33554432 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91225100D+00 8.70384646D-01-7.36529393D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000567832 0.001098044 -0.002781416 2 17 -0.000422622 -0.001667684 0.001327131 3 17 0.001320712 -0.000419169 0.000397426 4 17 -0.001337326 -0.000103854 0.000159703 5 6 -0.000045293 0.000757828 0.001427182 6 6 0.000183500 0.000816316 -0.001583629 7 1 0.000186804 -0.000307452 0.000785081 8 1 -0.000497488 -0.000285067 0.001115574 9 17 -0.000219559 0.000005011 -0.000276160 10 17 0.000263440 0.000106026 -0.000570893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781416 RMS 0.000940910 Leave Link 716 at Sat Feb 6 19:39:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002130058 RMS 0.000588782 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58878D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.78D-04 DEPred=-1.47D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 9.32D-02 DXNew= 1.0091D+00 2.7948D-01 Trust test= 1.21D+00 RLast= 9.32D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00884 0.02335 0.03151 0.03426 0.04590 Eigenvalues --- 0.04818 0.04938 0.06047 0.08039 0.08615 Eigenvalues --- 0.09810 0.11312 0.12432 0.15323 0.17348 Eigenvalues --- 0.18207 0.21428 0.21867 0.23589 0.28717 Eigenvalues --- 0.29515 0.38036 0.43025 0.474271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.88948324D-05. DIIS coeffs: 1.62085 -1.45532 0.83447 Iteration 1 RMS(Cart)= 0.00948948 RMS(Int)= 0.00015579 Iteration 2 RMS(Cart)= 0.00004765 RMS(Int)= 0.00014609 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.33398 0.00213 0.00927 0.00881 0.01809 4.35206 R2 4.26551 -0.00133 -0.00459 -0.00451 -0.00910 4.25641 R3 4.26656 -0.00129 -0.00370 -0.00532 -0.00902 4.25754 R4 3.49944 0.00114 0.00325 0.00054 0.00379 3.50323 R5 3.63507 0.00027 -0.00733 0.01003 0.00270 3.63777 R6 2.67212 -0.00030 0.00316 -0.00075 0.00241 2.67453 R7 3.48913 -0.00033 -0.00102 -0.00150 -0.00253 3.48661 R8 3.48921 -0.00051 -0.00102 -0.00166 -0.00268 3.48653 R9 2.04407 -0.00026 0.00064 -0.00106 -0.00042 2.04365 R10 2.04353 -0.00013 0.00093 -0.00120 -0.00027 2.04326 A1 1.69614 -0.00058 0.00067 -0.00161 -0.00138 1.69476 A2 1.68102 -0.00006 0.00117 0.00271 0.00413 1.68515 A3 1.94436 -0.00008 -0.00821 -0.00224 -0.01050 1.93386 A4 2.71118 -0.00031 -0.00665 -0.00376 -0.01044 2.70074 A5 1.83550 0.00077 0.00493 0.00216 0.00695 1.84245 A6 1.60117 0.00082 0.00229 0.00203 0.00403 1.60521 A7 1.83700 0.00064 0.00307 0.00293 0.00610 1.84310 A8 1.60036 0.00047 0.00301 0.00154 0.00478 1.60514 A9 2.02245 0.00010 0.00065 0.00068 0.00131 2.02377 A10 2.02135 0.00009 0.00058 -0.00066 -0.00008 2.02127 A11 2.09508 -0.00009 0.00075 -0.00172 -0.00071 2.09437 A12 2.10102 -0.00013 0.00030 -0.00423 -0.00420 2.09683 A13 1.90727 0.00014 0.00074 0.00238 0.00311 1.91038 A14 1.97414 -0.00023 -0.00135 0.00334 0.00197 1.97611 A15 1.97683 -0.00033 -0.00166 0.00280 0.00118 1.97801 A16 2.06046 -0.00033 0.00002 -0.00303 -0.00299 2.05747 A17 2.06760 -0.00054 -0.00123 -0.00593 -0.00717 2.06043 A18 2.04709 0.00076 0.00118 0.00457 0.00578 2.05287 D1 1.12785 0.00025 0.00255 0.00233 0.00517 1.13302 D2 -1.14044 -0.00015 0.00017 -0.00131 -0.00086 -1.14130 D3 2.94655 -0.00007 0.00218 0.00067 0.00285 2.94940 D4 0.67825 -0.00048 -0.00020 -0.00298 -0.00318 0.67507 D5 -0.67435 0.00005 0.00293 -0.00128 0.00160 -0.67275 D6 -2.94264 -0.00036 0.00055 -0.00492 -0.00442 -2.94707 D7 1.92459 0.00000 0.00651 -0.00102 0.00523 1.92982 D8 -1.97521 0.00056 0.00527 0.01256 0.01756 -1.95765 D9 -2.41315 0.00015 0.00554 -0.00372 0.00196 -2.41119 D10 -0.02977 0.00072 0.00430 0.00987 0.01429 -0.01548 D11 0.01942 -0.00069 0.00059 -0.00845 -0.00773 0.01169 D12 2.40280 -0.00013 -0.00065 0.00514 0.00460 2.40740 D13 0.09117 0.00003 -0.00128 -0.00078 -0.00208 0.08910 D14 -2.55532 0.00002 -0.00183 0.00728 0.00544 -2.54988 D15 2.55836 -0.00005 0.00196 -0.00585 -0.00391 2.55445 D16 -0.08814 -0.00006 0.00141 0.00221 0.00361 -0.08453 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.029316 0.001800 NO RMS Displacement 0.009493 0.001200 NO Predicted change in Energy=-5.019822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.019679 0.391196 -0.171499 2 17 0 -0.999725 -1.423125 1.246847 3 17 0 -3.131936 0.141957 -0.912810 4 17 0 1.083085 0.139619 -0.940316 5 6 0 -1.013227 1.977246 0.788236 6 6 0 -1.021355 2.268670 -0.596714 7 1 0 -0.097866 2.604437 -1.048347 8 1 0 -1.947947 2.606561 -1.039834 9 17 0 0.499453 2.307741 1.791590 10 17 0 -2.513097 2.302663 1.812194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.303012 0.000000 3 Cl 2.252397 3.414663 0.000000 4 Cl 2.252995 3.400581 4.215112 0.000000 5 C 1.853831 3.431185 3.278837 3.280136 0.000000 6 C 1.925024 4.126565 3.012868 3.013236 1.415303 7 H 2.552849 4.722555 3.909956 2.735259 2.145762 8 H 2.554120 4.729313 2.737195 3.909330 2.147459 9 Cl 3.136020 4.057541 5.019102 3.536197 1.845033 10 Cl 3.133535 4.060962 3.532317 5.018724 1.844991 6 7 8 9 10 6 C 0.000000 7 H 1.081455 0.000000 8 H 1.081248 1.850102 0.000000 9 Cl 2.831674 2.917200 3.754466 0.000000 10 Cl 2.833599 3.755942 2.923321 3.012624 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7271523 0.6806830 0.5107062 Leave Link 202 at Sat Feb 6 19:39:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1241.7861853124 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:39:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:40 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:39:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48265084034 Leave Link 401 at Sat Feb 6 19:39:41 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26724263542 DIIS: error= 8.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26724263542 IErMin= 1 ErrMin= 8.96D-04 ErrMax= 8.96D-04 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=2.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26730364189 Delta-E= -0.000061006477 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26730364189 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 5.56D-06 BMatP= 1.39D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.412D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.410D-01 0.959D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.75D-05 MaxDP=1.51D-03 DE=-6.10D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26722351296 Delta-E= 0.000080128932 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26730364189 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 5.56D-06 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.152D-02 0.850D+00 0.152D+00 Coeff-En: 0.000D+00 0.898D+00 0.102D+00 Coeff: -0.273D-03 0.889D+00 0.111D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.80D-05 MaxDP=1.00D-03 DE= 8.01D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26730275367 Delta-E= -0.000079240704 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26730364189 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 5.56D-06 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.497D-02 0.451D+00-0.793D-01 0.634D+00 Coeff-En: 0.000D+00 0.532D+00 0.000D+00 0.468D+00 Coeff: -0.152D-02 0.507D+00-0.243D-01 0.519D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=5.08D-04 DE=-7.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26730784763 Delta-E= -0.000005093967 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26730784763 IErMin= 5 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.56D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.325D-03-0.592D-01 0.177D+00-0.303D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.210D+00 0.790D+00 Coeff: -0.324D-03-0.591D-01 0.177D+00-0.302D+00 0.118D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.91D-06 MaxDP=1.55D-04 DE=-5.09D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26730869326 Delta-E= -0.000000845625 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26730869326 IErMin= 6 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03-0.716D-01 0.107D+00-0.232D+00 0.687D+00 0.510D+00 Coeff: 0.223D-03-0.716D-01 0.107D+00-0.232D+00 0.687D+00 0.510D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=4.70D-05 DE=-8.46D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26730871378 Delta-E= -0.000000020526 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26730871378 IErMin= 7 ErrMin= 5.78D-06 ErrMax= 5.78D-06 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.213D-01 0.363D-02-0.398D-01 0.104D-01 0.242D+00 Coeff-Com: 0.805D+00 Coeff: 0.248D-03-0.213D-01 0.363D-02-0.398D-01 0.104D-01 0.242D+00 Coeff: 0.805D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.40D-05 DE=-2.05D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26730871753 Delta-E= -0.000000003744 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26730871753 IErMin= 8 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-04-0.169D-02-0.107D-01 0.853D-02-0.848D-01 0.440D-01 Coeff-Com: 0.367D+00 0.678D+00 Coeff: 0.980D-04-0.169D-02-0.107D-01 0.853D-02-0.848D-01 0.440D-01 Coeff: 0.367D+00 0.678D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=7.12D-06 DE=-3.74D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26730871826 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 3.66D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26730871826 IErMin= 9 ErrMin= 3.66D-07 ErrMax= 3.66D-07 EMaxC= 1.00D-01 BMatC= 6.06D-11 BMatP= 4.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05 0.364D-02-0.674D-02 0.141D-01-0.484D-01-0.315D-01 Coeff-Com: 0.459D-02 0.383D+00 0.681D+00 Coeff: 0.445D-05 0.364D-02-0.674D-02 0.141D-01-0.484D-01-0.315D-01 Coeff: 0.459D-02 0.383D+00 0.681D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=3.11D-06 DE=-7.35D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26730871841 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 8.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26730871841 IErMin= 9 ErrMin= 3.66D-07 ErrMax= 8.00D-07 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 6.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.202D-02-0.156D-02 0.570D-02-0.628D-02-0.227D-01 Coeff-Com: -0.658D-01 0.624D-01 0.309D+00 0.717D+00 Coeff: -0.152D-04 0.202D-02-0.156D-02 0.570D-02-0.628D-02-0.227D-01 Coeff: -0.658D-01 0.624D-01 0.309D+00 0.717D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.15D-06 DE=-1.44D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26730871844 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26730871844 IErMin=11 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-05-0.811D-04 0.663D-03-0.642D-03 0.683D-02-0.319D-02 Coeff-Com: -0.249D-01-0.446D-01-0.741D-02 0.251D+00 0.822D+00 Coeff: -0.381D-05-0.811D-04 0.663D-03-0.642D-03 0.683D-02-0.319D-02 Coeff: -0.249D-01-0.446D-01-0.741D-02 0.251D+00 0.822D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=6.17D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26730871847 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26730871847 IErMin=11 ErrMin= 1.29D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-05-0.493D-03 0.756D-03-0.175D-02 0.407D-02 0.343D-02 Coeff-Com: 0.508D-02-0.257D-01-0.639D-01-0.766D-01 0.278D+00 0.877D+00 Coeff: 0.189D-05-0.493D-03 0.756D-03-0.175D-02 0.407D-02 0.343D-02 Coeff: 0.508D-02-0.257D-01-0.639D-01-0.766D-01 0.278D+00 0.877D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=4.81D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26730871844 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26730871847 IErMin=13 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 6.21D-14 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-05-0.134D-03 0.113D-03-0.426D-03 0.171D-04 0.134D-02 Coeff-Com: 0.538D-02-0.338D-03-0.198D-01-0.629D-01-0.387D-01 0.305D+00 Coeff-Com: 0.810D+00 Coeff: 0.109D-05-0.134D-03 0.113D-03-0.426D-03 0.171D-04 0.134D-02 Coeff: 0.538D-02-0.338D-03-0.198D-01-0.629D-01-0.387D-01 0.305D+00 Coeff: 0.810D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.87D-07 DE= 2.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26730871846 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3868.26730871847 IErMin=14 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 6.46D-14 BMatP= 6.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-07 0.110D-03-0.227D-03 0.401D-03-0.148D-02-0.373D-03 Coeff-Com: 0.183D-02 0.938D-02 0.962D-02-0.711D-02-0.140D+00-0.177D+00 Coeff-Com: 0.514D+00 0.791D+00 Coeff: -0.184D-07 0.110D-03-0.227D-03 0.401D-03-0.148D-02-0.373D-03 Coeff: 0.183D-02 0.938D-02 0.962D-02-0.711D-02-0.140D+00-0.177D+00 Coeff: 0.514D+00 0.791D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.68D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26730871845 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -3868.26730871847 IErMin=15 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D-01 BMatC= 7.60D-15 BMatP= 6.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-06 0.118D-03-0.158D-03 0.386D-03-0.717D-03-0.830D-03 Coeff-Com: -0.144D-02 0.454D-02 0.121D-01 0.290D-01-0.431D-01-0.192D+00 Coeff-Com: -0.134D+00 0.218D+00 0.111D+01 Coeff: -0.613D-06 0.118D-03-0.158D-03 0.386D-03-0.717D-03-0.830D-03 Coeff: -0.144D-02 0.454D-02 0.121D-01 0.290D-01-0.431D-01-0.192D+00 Coeff: -0.134D+00 0.218D+00 0.111D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=2.21D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26730871848 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 9.17D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26730871848 IErMin=16 ErrMin= 9.17D-09 ErrMax= 9.17D-09 EMaxC= 1.00D-01 BMatC= 4.04D-15 BMatP= 7.60D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.01D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.140D-06 0.161D-04 0.339D-04-0.887D-05-0.187D-03-0.473D-03 Coeff-Com: -0.239D-03 0.105D-02 0.665D-02 0.150D-01 0.931D-02-0.136D+00 Coeff-Com: -0.142D+00 0.110D+00 0.114D+01 Coeff: -0.140D-06 0.161D-04 0.339D-04-0.887D-05-0.187D-03-0.473D-03 Coeff: -0.239D-03 0.105D-02 0.665D-02 0.150D-01 0.931D-02-0.136D+00 Coeff: -0.142D+00 0.110D+00 0.114D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.11D-09 MaxDP=1.03D-07 DE=-2.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26730872 A.U. after 16 cycles Convg = 0.5114D-08 -V/T = 2.0037 KE= 3.854063576078D+03 PE=-1.170646252042D+04 EE= 2.742345450313D+03 Leave Link 502 at Sat Feb 6 19:40:11 2010, MaxMem= 33554432 cpu: 29.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:11 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:40:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:40:19 2010, MaxMem= 33554432 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91265541D+00 8.91429858D-01-7.36815820D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000405695 0.000995179 -0.001550585 2 17 -0.000270001 -0.000429001 0.000354170 3 17 0.000429417 -0.000222813 0.000322147 4 17 -0.000501201 0.000027713 0.000205242 5 6 -0.000000693 0.000450504 0.000286871 6 6 0.000112435 -0.000018764 -0.000004064 7 1 0.000080769 -0.000354861 0.000241961 8 1 -0.000261771 -0.000370503 0.000333329 9 17 -0.000024224 -0.000105470 -0.000063248 10 17 0.000029574 0.000028017 -0.000125824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550585 RMS 0.000424772 Leave Link 716 at Sat Feb 6 19:40:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000682141 RMS 0.000252258 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25226D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -8.03D-05 DEPred=-5.02D-05 R= 1.60D+00 SS= 1.41D+00 RLast= 4.22D-02 DXNew= 1.0091D+00 1.2653D-01 Trust test= 1.60D+00 RLast= 4.22D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00870 0.02349 0.03110 0.03365 0.04313 Eigenvalues --- 0.04841 0.04962 0.06848 0.07813 0.08679 Eigenvalues --- 0.10080 0.11228 0.11418 0.12623 0.16877 Eigenvalues --- 0.18546 0.21524 0.21747 0.23604 0.28706 Eigenvalues --- 0.29534 0.38217 0.43020 0.474341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.00748111D-05. DIIS coeffs: 1.10894 0.31443 -1.13948 0.71611 Iteration 1 RMS(Cart)= 0.00331995 RMS(Int)= 0.00013906 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00013797 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35206 0.00056 0.00952 -0.00090 0.00861 4.36067 R2 4.25641 -0.00049 -0.00485 -0.00024 -0.00509 4.25132 R3 4.25754 -0.00054 -0.00419 -0.00182 -0.00600 4.25154 R4 3.50323 0.00042 0.00361 -0.00046 0.00315 3.50638 R5 3.63777 -0.00068 -0.00422 -0.00383 -0.00806 3.62971 R6 2.67453 -0.00030 0.00237 -0.00195 0.00043 2.67497 R7 3.48661 -0.00007 -0.00081 -0.00043 -0.00125 3.48536 R8 3.48653 -0.00009 -0.00099 -0.00037 -0.00136 3.48516 R9 2.04365 -0.00014 0.00021 -0.00025 -0.00004 2.04361 R10 2.04326 -0.00003 0.00051 -0.00030 0.00022 2.04348 A1 1.69476 -0.00038 -0.00144 -0.00304 -0.00494 1.68982 A2 1.68515 0.00002 0.00041 0.00120 0.00179 1.68694 A3 1.93386 -0.00009 -0.00193 -0.00233 -0.00430 1.92956 A4 2.70074 -0.00013 -0.00102 -0.00238 -0.00345 2.69729 A5 1.84245 0.00026 0.00318 -0.00064 0.00239 1.84484 A6 1.60521 0.00039 0.00140 0.00152 0.00264 1.60785 A7 1.84310 0.00005 0.00202 0.00001 0.00211 1.84520 A8 1.60514 0.00009 0.00226 0.00076 0.00321 1.60836 A9 2.02377 0.00001 -0.00004 0.00044 0.00039 2.02415 A10 2.02127 0.00013 0.00081 0.00031 0.00110 2.02237 A11 2.09437 0.00005 0.00061 0.00051 0.00135 2.09572 A12 2.09683 0.00006 -0.00009 -0.00118 -0.00150 2.09532 A13 1.91038 0.00001 0.00075 0.00060 0.00135 1.91173 A14 1.97611 -0.00030 -0.00157 -0.00035 -0.00192 1.97419 A15 1.97801 -0.00027 -0.00195 -0.00078 -0.00266 1.97535 A16 2.05747 -0.00020 -0.00013 -0.00092 -0.00101 2.05645 A17 2.06043 -0.00020 -0.00176 -0.00178 -0.00354 2.05689 A18 2.05287 0.00043 0.00216 0.00212 0.00437 2.05724 D1 1.13302 0.00014 0.00275 0.00152 0.00452 1.13754 D2 -1.14130 -0.00002 0.00082 -0.00018 0.00090 -1.14041 D3 2.94940 -0.00020 0.00147 -0.00312 -0.00163 2.94776 D4 0.67507 -0.00036 -0.00046 -0.00482 -0.00526 0.66982 D5 -0.67275 0.00013 0.00218 0.00104 0.00316 -0.66959 D6 -2.94707 -0.00002 0.00025 -0.00066 -0.00047 -2.94754 D7 1.92982 0.00013 0.00728 0.00297 0.01003 1.93985 D8 -1.95765 0.00017 0.00700 0.00501 0.01175 -1.94590 D9 -2.41119 -0.00003 0.00387 -0.00319 0.00082 -2.41036 D10 -0.01548 0.00001 0.00359 -0.00116 0.00255 -0.01293 D11 0.01169 0.00000 0.00081 0.00020 0.00113 0.01283 D12 2.40740 0.00004 0.00053 0.00223 0.00286 2.41026 D13 0.08910 -0.00005 -0.00093 -0.00051 -0.00146 0.08764 D14 -2.54988 -0.00025 -0.00241 0.00007 -0.00234 -2.55222 D15 2.55445 0.00015 0.00146 -0.00041 0.00101 2.55546 D16 -0.08453 -0.00004 -0.00003 0.00017 0.00013 -0.08440 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.009185 0.001800 NO RMS Displacement 0.003328 0.001200 NO Predicted change in Energy=-1.855994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017875 0.393970 -0.175656 2 17 0 -1.004585 -1.421971 1.248092 3 17 0 -3.127463 0.138812 -0.914367 4 17 0 1.081865 0.139449 -0.942463 5 6 0 -1.012032 1.978646 0.789557 6 6 0 -1.021487 2.268165 -0.596019 7 1 0 -0.098057 2.603641 -1.047939 8 1 0 -1.950639 2.603988 -1.035615 9 17 0 0.500426 2.308135 1.792364 10 17 0 -2.512446 2.304131 1.811393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307569 0.000000 3 Cl 2.249702 3.408648 0.000000 4 Cl 2.249818 3.404385 4.209422 0.000000 5 C 1.855498 3.431400 3.280761 3.281303 0.000000 6 C 1.920762 4.125304 3.011748 3.012565 1.415533 7 H 2.547467 4.722192 3.907752 2.734152 2.145312 8 H 2.548285 4.724265 2.734357 3.908799 2.145528 9 Cl 3.137255 4.058938 5.019356 3.538439 1.844373 10 Cl 3.135414 4.058915 3.535056 5.018829 1.844269 6 7 8 9 10 6 C 0.000000 7 H 1.081434 0.000000 8 H 1.081362 1.852623 0.000000 9 Cl 2.832347 2.917675 3.754026 0.000000 10 Cl 2.831940 3.754299 2.917362 3.012934 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7278419 0.6800378 0.5108296 Leave Link 202 at Sat Feb 6 19:40:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1241.9238557730 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:40:19 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:19 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:20 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:40:20 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26730049082 DIIS: error= 7.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26730049082 IErMin= 1 ErrMin= 7.49D-04 ErrMax= 7.49D-04 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=4.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26732263391 Delta-E= -0.000022143089 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26732263391 IErMin= 2 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.56D-06 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.864D-01 0.914D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.862D-01 0.914D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=9.99D-04 DE=-2.21D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26728996671 Delta-E= 0.000032667200 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26732263391 IErMin= 2 ErrMin= 2.67D-04 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 6.49D-05 BMatP= 3.56D-06 IDIUse=3 WtCom= 2.16D-01 WtEn= 7.84D-01 Coeff-Com: 0.756D-02 0.815D+00 0.178D+00 Coeff-En: 0.000D+00 0.866D+00 0.134D+00 Coeff: 0.163D-02 0.855D+00 0.143D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=7.63D-04 DE= 3.27D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26732440010 Delta-E= -0.000034433389 Rises=F Damp=F DIIS: error= 9.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26732440010 IErMin= 4 ErrMin= 9.86D-05 ErrMax= 9.86D-05 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 3.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.523D+00 0.735D-01 0.410D+00 Coeff: -0.706D-02 0.523D+00 0.735D-01 0.410D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=3.63D-04 DE=-3.44D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26732614011 Delta-E= -0.000001740011 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26732614011 IErMin= 5 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-03-0.949D-01 0.123D-01-0.591D-01 0.114D+01 Coeff: -0.418D-03-0.949D-01 0.123D-01-0.591D-01 0.114D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=9.01D-05 DE=-1.74D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26732623801 Delta-E= -0.000000097902 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26732623801 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 4.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.100D+00-0.151D-01-0.612D-01 0.477D+00 0.699D+00 Coeff: 0.548D-03-0.100D+00-0.151D-01-0.612D-01 0.477D+00 0.699D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.47D-05 DE=-9.79D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26732626217 Delta-E= -0.000000024160 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26732626217 IErMin= 7 ErrMin= 4.30D-06 ErrMax= 4.30D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.385D-01-0.130D-01-0.212D-01 0.394D-01 0.364D+00 Coeff-Com: 0.669D+00 Coeff: 0.430D-03-0.385D-01-0.130D-01-0.212D-01 0.394D-01 0.364D+00 Coeff: 0.669D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.37D-05 DE=-2.42D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26732626573 Delta-E= -0.000000003560 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26732626573 IErMin= 7 ErrMin= 4.30D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.668D-02-0.302D-02-0.535D-02-0.592D-01 0.929D-01 Coeff-Com: 0.396D+00 0.585D+00 Coeff: 0.184D-03-0.668D-02-0.302D-02-0.535D-02-0.592D-01 0.929D-01 Coeff: 0.396D+00 0.585D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.30D-07 MaxDP=5.32D-06 DE=-3.56D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26732626703 Delta-E= -0.000000001301 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26732626703 IErMin= 9 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-04 0.773D-02 0.358D-02 0.231D-02-0.404D-01-0.576D-01 Coeff-Com: 0.378D-02 0.263D+00 0.818D+00 Coeff: -0.334D-04 0.773D-02 0.358D-02 0.231D-02-0.404D-01-0.576D-01 Coeff: 0.378D-02 0.263D+00 0.818D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=5.20D-06 DE=-1.30D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26732626746 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26732626746 IErMin=10 ErrMin= 8.56D-07 ErrMax= 8.56D-07 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-04 0.176D-02 0.168D-03 0.287D-02 0.119D-01-0.258D-01 Coeff-Com: -0.100D+00-0.111D+00 0.914D-01 0.113D+01 Coeff: -0.383D-04 0.176D-02 0.168D-03 0.287D-02 0.119D-01-0.258D-01 Coeff: -0.100D+00-0.111D+00 0.914D-01 0.113D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.37D-06 DE=-4.28D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26732626760 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26732626760 IErMin=11 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 8.64D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04-0.702D-03-0.804D-03 0.145D-02 0.171D-01-0.434D-02 Coeff-Com: -0.646D-01-0.129D+00-0.126D+00 0.722D+00 0.585D+00 Coeff: -0.176D-04-0.702D-03-0.804D-03 0.145D-02 0.171D-01-0.434D-02 Coeff: -0.646D-01-0.129D+00-0.126D+00 0.722D+00 0.585D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.78D-06 DE=-1.36D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26732626762 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26732626762 IErMin=12 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 8.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.861D-05-0.709D-03-0.292D-04-0.988D-03-0.416D-03 0.673D-02 Coeff-Com: 0.242D-01 0.127D-01-0.518D-01-0.275D+00 0.560D-01 0.123D+01 Coeff: 0.861D-05-0.709D-03-0.292D-04-0.988D-03-0.416D-03 0.673D-02 Coeff: 0.242D-01 0.127D-01-0.518D-01-0.275D+00 0.560D-01 0.123D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=1.60D-06 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26732626766 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26732626766 IErMin=13 ErrMin= 4.47D-08 ErrMax= 4.47D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-05 0.321D-03 0.221D-03-0.303D-03-0.406D-02 0.138D-03 Coeff-Com: 0.122D-01 0.279D-01 0.318D-01-0.147D+00-0.145D+00 0.625D-01 Coeff-Com: 0.116D+01 Coeff: 0.205D-05 0.321D-03 0.221D-03-0.303D-03-0.406D-02 0.138D-03 Coeff: 0.122D-01 0.279D-01 0.318D-01-0.147D+00-0.145D+00 0.625D-01 Coeff: 0.116D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=5.64D-07 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26732626766 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26732626766 IErMin=13 ErrMin= 4.47D-08 ErrMax= 5.04D-08 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 1.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-05 0.314D-03 0.598D-04 0.176D-03-0.161D-02-0.143D-02 Coeff-Com: -0.534D-03 0.831D-02 0.249D-01 0.192D-02-0.689D-01-0.241D+00 Coeff-Com: 0.403D+00 0.875D+00 Coeff: -0.162D-05 0.314D-03 0.598D-04 0.176D-03-0.161D-02-0.143D-02 Coeff: -0.534D-03 0.831D-02 0.249D-01 0.192D-02-0.689D-01-0.241D+00 Coeff: 0.403D+00 0.875D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.33D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26732626767 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.02D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26732626767 IErMin=15 ErrMin= 9.02D-09 ErrMax= 9.02D-09 EMaxC= 1.00D-01 BMatC= 5.29D-15 BMatP= 1.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-06 0.502D-04 0.184D-06 0.689D-04-0.553D-04-0.351D-03 Coeff-Com: -0.103D-02-0.557D-03 0.284D-02 0.127D-01-0.452D-02-0.574D-01 Coeff-Com: 0.210D-02 0.198D+00 0.848D+00 Coeff: -0.585D-06 0.502D-04 0.184D-06 0.689D-04-0.553D-04-0.351D-03 Coeff: -0.103D-02-0.557D-03 0.284D-02 0.127D-01-0.452D-02-0.574D-01 Coeff: 0.210D-02 0.198D+00 0.848D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=5.96D-08 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26732627 A.U. after 15 cycles Convg = 0.3100D-08 -V/T = 2.0037 KE= 3.854068491546D+03 PE=-1.170674083637D+04 EE= 2.742481162781D+03 Leave Link 502 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 28.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:40:56 2010, MaxMem= 33554432 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91378588D+00 8.99024419D-01-7.39096724D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000084667 -0.000183166 -0.000143612 2 17 -0.000078415 0.000032928 0.000019785 3 17 -0.000044411 -0.000084246 0.000066633 4 17 0.000023775 0.000037266 0.000044246 5 6 -0.000009297 0.000074773 -0.000032369 6 6 0.000091493 0.000371935 -0.000068647 7 1 -0.000114471 -0.000048928 0.000078549 8 1 0.000068583 -0.000087635 0.000068990 9 17 -0.000013860 -0.000097030 -0.000065348 10 17 -0.000008064 -0.000015897 0.000031772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371935 RMS 0.000099758 Leave Link 716 at Sat Feb 6 19:40:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000223183 RMS 0.000077233 Search for a local minimum. Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77233D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.75D-05 DEPred=-1.86D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.0091D+00 7.8016D-02 Trust test= 9.46D-01 RLast= 2.60D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00846 0.02383 0.03146 0.03362 0.03945 Eigenvalues --- 0.04833 0.04962 0.06860 0.08050 0.09072 Eigenvalues --- 0.09578 0.11180 0.11432 0.13066 0.17755 Eigenvalues --- 0.19016 0.21408 0.21750 0.23533 0.28707 Eigenvalues --- 0.29558 0.37735 0.42674 0.474161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.19570745D-07. DIIS coeffs: 1.03869 0.01662 -0.08552 0.10388 -0.07367 Iteration 1 RMS(Cart)= 0.00187484 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00001169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36067 -0.00001 0.00061 -0.00023 0.00037 4.36105 R2 4.25132 0.00003 -0.00031 -0.00012 -0.00043 4.25089 R3 4.25154 0.00000 -0.00040 -0.00037 -0.00076 4.25078 R4 3.50638 -0.00002 -0.00005 0.00054 0.00049 3.50688 R5 3.62971 0.00022 0.00009 0.00164 0.00172 3.63144 R6 2.67497 -0.00007 0.00001 -0.00014 -0.00013 2.67484 R7 3.48536 -0.00007 -0.00017 -0.00033 -0.00050 3.48486 R8 3.48516 0.00002 -0.00015 0.00001 -0.00014 3.48502 R9 2.04361 -0.00014 -0.00001 -0.00029 -0.00031 2.04331 R10 2.04348 -0.00011 -0.00003 -0.00023 -0.00026 2.04322 A1 1.68982 -0.00012 0.00009 -0.00062 -0.00047 1.68935 A2 1.68694 0.00006 0.00043 0.00079 0.00122 1.68817 A3 1.92956 -0.00009 -0.00143 -0.00150 -0.00292 1.92664 A4 2.69729 -0.00014 -0.00143 -0.00180 -0.00322 2.69407 A5 1.84484 0.00006 0.00045 0.00027 0.00073 1.84557 A6 1.60785 0.00014 0.00035 0.00052 0.00089 1.60874 A7 1.84520 -0.00009 0.00044 -0.00055 -0.00011 1.84509 A8 1.60836 -0.00004 0.00031 0.00018 0.00049 1.60884 A9 2.02415 -0.00013 0.00020 -0.00111 -0.00092 2.02324 A10 2.02237 -0.00001 -0.00008 -0.00013 -0.00021 2.02216 A11 2.09572 -0.00006 -0.00006 0.00010 0.00003 2.09574 A12 2.09532 0.00002 -0.00034 0.00034 0.00001 2.09534 A13 1.91173 0.00006 0.00021 0.00013 0.00034 1.91207 A14 1.97419 -0.00003 0.00029 -0.00039 -0.00009 1.97410 A15 1.97535 0.00003 0.00025 -0.00089 -0.00064 1.97471 A16 2.05645 -0.00001 -0.00025 0.00020 -0.00005 2.05641 A17 2.05689 0.00002 -0.00044 0.00022 -0.00022 2.05667 A18 2.05724 0.00002 0.00027 0.00041 0.00067 2.05790 D1 1.13754 0.00002 0.00024 0.00032 0.00054 1.13808 D2 -1.14041 0.00007 -0.00020 0.00142 0.00120 -1.13920 D3 2.94776 -0.00012 0.00006 -0.00083 -0.00078 2.94699 D4 0.66982 -0.00006 -0.00038 0.00027 -0.00011 0.66971 D5 -0.66959 0.00003 0.00007 0.00024 0.00031 -0.66928 D6 -2.94754 0.00008 -0.00037 0.00134 0.00098 -2.94656 D7 1.93985 0.00001 -0.00015 0.00208 0.00195 1.94180 D8 -1.94590 0.00003 0.00083 0.00132 0.00217 -1.94373 D9 -2.41036 -0.00007 -0.00010 0.00023 0.00011 -2.41025 D10 -0.01293 -0.00004 0.00088 -0.00053 0.00034 -0.01259 D11 0.01283 0.00006 -0.00069 0.00119 0.00049 0.01332 D12 2.41026 0.00008 0.00029 0.00043 0.00072 2.41098 D13 0.08764 -0.00003 -0.00015 -0.00043 -0.00057 0.08707 D14 -2.55222 -0.00009 0.00070 -0.00228 -0.00159 -2.55381 D15 2.55546 0.00001 -0.00040 0.00057 0.00018 2.55564 D16 -0.08440 -0.00005 0.00045 -0.00128 -0.00084 -0.08523 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.005964 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-1.174128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017678 0.393855 -0.177050 2 17 0 -1.005945 -1.418815 1.251193 3 17 0 -3.126907 0.137065 -0.915519 4 17 0 1.082022 0.139435 -0.942815 5 6 0 -1.011838 1.978257 0.789115 6 6 0 -1.021557 2.269285 -0.596072 7 1 0 -0.098303 2.605103 -1.047707 8 1 0 -1.950999 2.604714 -1.035024 9 17 0 0.500930 2.305570 1.791677 10 17 0 -2.512019 2.302497 1.811550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307767 0.000000 3 Cl 2.249473 3.407915 0.000000 4 Cl 2.249414 3.406085 4.209018 0.000000 5 C 1.855758 3.428359 3.281658 3.281021 0.000000 6 C 1.921674 4.124889 3.013454 3.013558 1.415464 7 H 2.548119 4.722359 3.909109 2.735633 2.145088 8 H 2.548549 4.723208 2.736116 3.909644 2.145216 9 Cl 3.136352 4.053867 5.019215 3.536559 1.844107 10 Cl 3.135363 4.053446 3.536112 5.018216 1.844193 6 7 8 9 10 6 C 0.000000 7 H 1.081271 0.000000 8 H 1.081227 1.852740 0.000000 9 Cl 2.832071 2.917345 3.753888 0.000000 10 Cl 2.831824 3.754058 2.917030 3.013016 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7276804 0.6804571 0.5111981 Leave Link 202 at Sat Feb 6 19:40:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1242.0437072600 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:40:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:57 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:40:58 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26732426727 DIIS: error= 2.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26732426727 IErMin= 1 ErrMin= 2.97D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 9.66D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=4.03D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26732732509 Delta-E= -0.000003057823 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26732732509 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 9.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03 0.999D+00 Coeff: 0.576D-03 0.999D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=1.38D-04 DE=-3.06D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26732703296 Delta-E= 0.000000292132 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26732732509 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 6.03D-08 IDIUse=3 WtCom= 4.70D-01 WtEn= 5.30D-01 Coeff-Com: -0.401D-02 0.796D+00 0.208D+00 Coeff-En: 0.000D+00 0.810D+00 0.190D+00 Coeff: -0.188D-02 0.803D+00 0.198D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.24D-04 DE= 2.92D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26732733616 Delta-E= -0.000000303200 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26732733616 IErMin= 2 ErrMin= 2.79D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.444D+00 0.224D+00 0.336D+00 Coeff: -0.385D-02 0.444D+00 0.224D+00 0.336D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=3.56D-05 DE=-3.03D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26732741232 Delta-E= -0.000000076165 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26732741232 IErMin= 5 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-03 0.139D-02 0.658D-01 0.567D-01 0.876D+00 Coeff: -0.429D-03 0.139D-02 0.658D-01 0.567D-01 0.876D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.64D-07 MaxDP=2.14D-05 DE=-7.62D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26732741424 Delta-E= -0.000000001921 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26732741424 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 7.20D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.551D-01 0.149D-01-0.429D-02 0.580D+00 0.465D+00 Coeff: 0.192D-03-0.551D-01 0.149D-01-0.429D-02 0.580D+00 0.465D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=7.27D-06 DE=-1.92D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26732741528 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26732741528 IErMin= 7 ErrMin= 8.35D-07 ErrMax= 8.35D-07 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 7.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.183D-01-0.733D-02-0.254D-02 0.578D-01 0.124D+00 Coeff-Com: 0.846D+00 Coeff: 0.131D-03-0.183D-01-0.733D-02-0.254D-02 0.578D-01 0.124D+00 Coeff: 0.846D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.06D-06 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26732741542 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26732741542 IErMin= 8 ErrMin= 7.26D-07 ErrMax= 7.26D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 4.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-04 0.480D-02-0.737D-02-0.474D-02-0.142D+00-0.682D-01 Coeff-Com: 0.505D+00 0.712D+00 Coeff: 0.306D-04 0.480D-02-0.737D-02-0.474D-02-0.142D+00-0.682D-01 Coeff: 0.505D+00 0.712D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.55D-06 DE=-1.42D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26732741553 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26732741553 IErMin= 9 ErrMin= 4.36D-07 ErrMax= 4.36D-07 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-04 0.724D-02 0.844D-03-0.494D-02-0.735D-01-0.630D-01 Coeff-Com: -0.460D-01 0.249D+00 0.930D+00 Coeff: -0.249D-04 0.724D-02 0.844D-03-0.494D-02-0.735D-01-0.630D-01 Coeff: -0.460D-01 0.249D+00 0.930D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.02D-06 DE=-1.00D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26732741553 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26732741553 IErMin=10 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-04 0.310D-02 0.112D-02 0.482D-03-0.934D-02-0.155D-01 Coeff-Com: -0.131D+00-0.453D-01 0.440D+00 0.756D+00 Coeff: -0.239D-04 0.310D-02 0.112D-02 0.482D-03-0.934D-02-0.155D-01 Coeff: -0.131D+00-0.453D-01 0.440D+00 0.756D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.54D-08 MaxDP=1.00D-06 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26732741555 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26732741555 IErMin=11 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05-0.159D-02-0.378D-03 0.370D-02 0.265D-01 0.210D-01 Coeff-Com: -0.434D-01-0.132D+00-0.192D+00 0.314D+00 0.100D+01 Coeff: -0.127D-05-0.159D-02-0.378D-03 0.370D-02 0.265D-01 0.210D-01 Coeff: -0.434D-01-0.132D+00-0.192D+00 0.314D+00 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=7.93D-07 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26732741556 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26732741556 IErMin=12 ErrMin= 7.46D-08 ErrMax= 7.46D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-05-0.734D-03 0.686D-04-0.134D-03 0.418D-02 0.412D-02 Coeff-Com: 0.242D-01-0.617D-02-0.113D+00-0.127D+00 0.158D+00 0.106D+01 Coeff: 0.316D-05-0.734D-03 0.686D-04-0.134D-03 0.418D-02 0.412D-02 Coeff: 0.242D-01-0.617D-02-0.113D+00-0.127D+00 0.158D+00 0.106D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=2.59D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26732741555 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 8.91D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26732741556 IErMin=13 ErrMin= 8.91D-09 ErrMax= 8.91D-09 EMaxC= 1.00D-01 BMatC= 9.47D-15 BMatP= 2.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05-0.121D-03 0.748D-04-0.470D-03-0.143D-02-0.756D-03 Coeff-Com: 0.173D-01 0.118D-01-0.282D-01-0.934D-01-0.486D-01 0.506D+00 Coeff-Com: 0.638D+00 Coeff: 0.142D-05-0.121D-03 0.748D-04-0.470D-03-0.143D-02-0.756D-03 Coeff: 0.173D-01 0.118D-01-0.282D-01-0.934D-01-0.486D-01 0.506D+00 Coeff: 0.638D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=5.98D-08 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26732742 A.U. after 13 cycles Convg = 0.3956D-08 -V/T = 2.0037 KE= 3.854068600719D+03 PE=-1.170698484637D+04 EE= 2.742605210980D+03 Leave Link 502 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 24.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91448021D+00 8.99267933D-01-7.40600287D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000024928 0.000056575 0.000008744 2 17 -0.000032189 0.000016071 -0.000044707 3 17 -0.000053205 -0.000030576 0.000020294 4 17 0.000060325 0.000009974 -0.000002495 5 6 -0.000028222 -0.000031448 -0.000050874 6 6 0.000051177 0.000030675 0.000043184 7 1 -0.000037248 -0.000009218 0.000001220 8 1 0.000006010 -0.000030536 -0.000001259 9 17 0.000027859 -0.000019974 -0.000004367 10 17 -0.000019436 0.000008456 0.000030259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060325 RMS 0.000031578 Leave Link 716 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060611 RMS 0.000026785 Search for a local minimum. Step number 19 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26785D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.15D-06 DEPred=-1.17D-06 R= 9.78D-01 SS= 1.41D+00 RLast= 6.71D-03 DXNew= 1.0091D+00 2.0141D-02 Trust test= 9.78D-01 RLast= 6.71D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00838 0.02430 0.03068 0.03259 0.03898 Eigenvalues --- 0.04835 0.05080 0.07477 0.07779 0.08855 Eigenvalues --- 0.09593 0.11338 0.12091 0.12979 0.17617 Eigenvalues --- 0.18798 0.20289 0.21653 0.23061 0.28903 Eigenvalues --- 0.29501 0.37907 0.42310 0.474021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.98339268D-08. DIIS coeffs: 1.16082 -0.11436 -0.09195 0.02163 0.02387 Iteration 1 RMS(Cart)= 0.00091802 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36105 -0.00004 -0.00045 0.00020 -0.00026 4.36079 R2 4.25089 0.00005 0.00013 0.00022 0.00035 4.25124 R3 4.25078 0.00006 0.00000 0.00042 0.00042 4.25119 R4 3.50688 -0.00003 0.00014 -0.00033 -0.00019 3.50669 R5 3.63144 -0.00002 0.00017 -0.00009 0.00008 3.63151 R6 2.67484 -0.00002 -0.00024 0.00008 -0.00016 2.67468 R7 3.48486 0.00002 0.00005 0.00009 0.00014 3.48500 R8 3.48502 0.00003 0.00007 0.00011 0.00019 3.48521 R9 2.04331 -0.00003 -0.00010 -0.00001 -0.00010 2.04320 R10 2.04322 -0.00001 -0.00008 0.00002 -0.00006 2.04317 A1 1.68935 -0.00006 -0.00065 -0.00034 -0.00101 1.68834 A2 1.68817 0.00001 -0.00014 0.00008 -0.00008 1.68808 A3 1.92664 0.00002 0.00117 0.00000 0.00117 1.92781 A4 2.69407 0.00002 0.00107 0.00007 0.00113 2.69520 A5 1.84557 0.00001 -0.00048 0.00015 -0.00034 1.84523 A6 1.60874 0.00004 -0.00014 0.00014 0.00001 1.60874 A7 1.84509 -0.00004 -0.00048 0.00002 -0.00046 1.84463 A8 1.60884 -0.00002 -0.00018 0.00007 -0.00011 1.60873 A9 2.02324 -0.00003 -0.00035 0.00002 -0.00033 2.02291 A10 2.02216 0.00002 0.00009 0.00024 0.00033 2.02249 A11 2.09574 -0.00002 0.00011 -0.00017 -0.00007 2.09568 A12 2.09534 0.00002 0.00015 -0.00005 0.00010 2.09544 A13 1.91207 0.00001 -0.00007 -0.00001 -0.00008 1.91199 A14 1.97410 -0.00001 -0.00033 0.00018 -0.00015 1.97395 A15 1.97471 0.00000 -0.00042 -0.00006 -0.00048 1.97423 A16 2.05641 0.00000 0.00012 0.00006 0.00018 2.05659 A17 2.05667 0.00001 0.00014 -0.00007 0.00008 2.05675 A18 2.05790 0.00000 0.00016 -0.00001 0.00015 2.05806 D1 1.13808 0.00002 0.00006 0.00040 0.00045 1.13853 D2 -1.13920 0.00002 0.00044 0.00015 0.00058 -1.13862 D3 2.94699 -0.00003 -0.00048 0.00008 -0.00039 2.94660 D4 0.66971 -0.00004 -0.00010 -0.00017 -0.00027 0.66944 D5 -0.66928 0.00002 0.00001 0.00030 0.00031 -0.66897 D6 -2.94656 0.00002 0.00039 0.00005 0.00044 -2.94612 D7 1.94180 0.00002 0.00079 0.00046 0.00126 1.94305 D8 -1.94373 0.00000 0.00022 0.00058 0.00081 -1.94292 D9 -2.41025 -0.00002 -0.00027 0.00001 -0.00027 -2.41052 D10 -0.01259 -0.00004 -0.00084 0.00012 -0.00072 -0.01331 D11 0.01332 0.00004 0.00073 0.00005 0.00078 0.01410 D12 2.41098 0.00002 0.00017 0.00016 0.00033 2.41131 D13 0.08707 -0.00001 0.00002 -0.00007 -0.00005 0.08702 D14 -2.55381 -0.00003 -0.00092 -0.00002 -0.00094 -2.55475 D15 2.55564 0.00000 0.00030 -0.00046 -0.00016 2.55548 D16 -0.08523 -0.00002 -0.00065 -0.00040 -0.00105 -0.08628 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-1.838833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017511 0.393972 -0.176837 2 17 0 -1.006643 -1.419979 1.249566 3 17 0 -3.127254 0.137021 -0.914343 4 17 0 1.082887 0.140137 -0.941529 5 6 0 -1.011865 1.978481 0.788963 6 6 0 -1.021592 2.269374 -0.596165 7 1 0 -0.098439 2.605014 -1.048011 8 1 0 -1.951147 2.604093 -1.035343 9 17 0 0.501134 2.305639 1.791363 10 17 0 -2.511865 2.303215 1.811684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307632 0.000000 3 Cl 2.249657 3.406428 0.000000 4 Cl 2.249635 3.406024 4.210230 0.000000 5 C 1.855659 3.429536 3.281326 3.280563 0.000000 6 C 1.921714 4.125322 3.013633 3.013596 1.415377 7 H 2.548008 4.722740 3.909294 2.735414 2.145078 8 H 2.548204 4.722929 2.735747 3.909635 2.145165 9 Cl 3.136011 4.055511 5.018860 3.535044 1.844182 10 Cl 3.135685 4.055101 3.535863 5.018100 1.844292 6 7 8 9 10 6 C 0.000000 7 H 1.081216 0.000000 8 H 1.081197 1.852751 0.000000 9 Cl 2.832014 2.917389 3.754068 0.000000 10 Cl 2.831925 3.754139 2.917275 3.013069 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7276724 0.6805646 0.5110726 Leave Link 202 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1242.0298820215 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:41:30 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:31 2010, MaxMem= 33554432 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:41:31 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26732709495 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26732709495 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.51D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.98D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26732759415 Delta-E= -0.000000499207 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26732759415 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01 0.977D+00 Coeff: 0.232D-01 0.977D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=1.60D-04 DE=-4.99D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26732703708 Delta-E= 0.000000557076 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26732759415 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 3.73D-08 IDIUse=3 WtCom= 4.32D-01 WtEn= 5.68D-01 Coeff-Com: -0.342D-02 0.854D+00 0.150D+00 Coeff-En: 0.000D+00 0.897D+00 0.103D+00 Coeff: -0.148D-02 0.878D+00 0.123D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=1.00D-04 DE= 5.57D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26732761088 Delta-E= -0.000000573802 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26732761088 IErMin= 4 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 3.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.503D+00 0.143D-01 0.487D+00 Coeff: -0.414D-02 0.503D+00 0.143D-01 0.487D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.56D-05 DE=-5.74D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26732763191 Delta-E= -0.000000021033 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26732763191 IErMin= 5 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-03 0.192D-01-0.376D-01 0.190D+00 0.829D+00 Coeff: -0.791D-03 0.192D-01-0.376D-01 0.190D+00 0.829D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=6.13D-06 DE=-2.10D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26732763308 Delta-E= -0.000000001163 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26732763308 IErMin= 6 ErrMin= 9.11D-07 ErrMax= 9.11D-07 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 6.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.757D-01-0.297D-01 0.395D-01 0.489D+00 0.576D+00 Coeff: 0.230D-03-0.757D-01-0.297D-01 0.395D-01 0.489D+00 0.576D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.79D-06 DE=-1.16D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26732763350 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26732763350 IErMin= 7 ErrMin= 5.79D-07 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.262D-01-0.314D-02-0.201D-01-0.271D-01 0.168D+00 Coeff-Com: 0.908D+00 Coeff: 0.213D-03-0.262D-01-0.314D-02-0.201D-01-0.271D-01 0.168D+00 Coeff: 0.908D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.17D-06 DE=-4.26D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26732763367 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26732763367 IErMin= 8 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04 0.173D-01 0.122D-01-0.297D-01-0.235D+00-0.163D+00 Coeff-Com: 0.547D+00 0.851D+00 Coeff: 0.180D-04 0.173D-01 0.122D-01-0.297D-01-0.235D+00-0.163D+00 Coeff: 0.547D+00 0.851D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=3.98D-06 DE=-1.68D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26732763379 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26732763379 IErMin= 9 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04 0.173D-01 0.614D-02-0.110D-02-0.640D-01-0.129D+00 Coeff-Com: -0.200D+00 0.304D+00 0.107D+01 Coeff: -0.889D-04 0.173D-01 0.614D-02-0.110D-02-0.640D-01-0.129D+00 Coeff: -0.200D+00 0.304D+00 0.107D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=3.04D-06 DE=-1.20D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26732763382 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26732763382 IErMin=10 ErrMin= 6.66D-08 ErrMax= 6.66D-08 EMaxC= 1.00D-01 BMatC= 3.66D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.253D-02-0.348D-03 0.484D-02 0.171D-01-0.193D-01 Coeff-Com: -0.144D+00-0.268D-01 0.293D+00 0.873D+00 Coeff: -0.322D-04 0.253D-02-0.348D-03 0.484D-02 0.171D-01-0.193D-01 Coeff: -0.144D+00-0.268D-01 0.293D+00 0.873D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=8.93D-07 DE=-2.73D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26732763383 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26732763383 IErMin=11 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 1.72D-13 BMatP= 3.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-05-0.291D-02-0.169D-02 0.310D-02 0.274D-01 0.203D-01 Coeff-Com: -0.318D-01-0.912D-01-0.111D+00 0.515D+00 0.672D+00 Coeff: 0.478D-05-0.291D-02-0.169D-02 0.310D-02 0.274D-01 0.203D-01 Coeff: -0.318D-01-0.912D-01-0.111D+00 0.515D+00 0.672D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.47D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26732763384 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26732763384 IErMin=12 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 4.20D-14 BMatP= 1.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-05-0.133D-02-0.308D-03 0.802D-04 0.659D-02 0.780D-02 Coeff-Com: 0.606D-02-0.218D-01-0.616D-01 0.385D-01 0.208D+00 0.818D+00 Coeff: 0.604D-05-0.133D-02-0.308D-03 0.802D-04 0.659D-02 0.780D-02 Coeff: 0.606D-02-0.218D-01-0.616D-01 0.385D-01 0.208D+00 0.818D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=1.08D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26732763 A.U. after 12 cycles Convg = 0.6318D-08 -V/T = 2.0037 KE= 3.854068764196D+03 PE=-1.170695794341D+04 EE= 2.742591969564D+03 Leave Link 502 at Sat Feb 6 19:41:54 2010, MaxMem= 33554432 cpu: 23.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:41:55 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:41:55 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:42:02 2010, MaxMem= 33554432 cpu: 7.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91446464D+00 8.98980280D-01-7.40967980D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000003753 -0.000007847 0.000007462 2 17 -0.000006296 0.000011405 -0.000020617 3 17 -0.000006289 -0.000003961 -0.000001190 4 17 0.000006786 0.000002745 -0.000014900 5 6 -0.000019581 -0.000004166 0.000006036 6 6 0.000023778 -0.000006236 0.000009975 7 1 -0.000008573 0.000015396 -0.000004088 8 1 -0.000007763 0.000005300 0.000001553 9 17 0.000009693 -0.000006185 0.000006745 10 17 0.000004492 -0.000006450 0.000009024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023778 RMS 0.000009897 Leave Link 716 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018594 RMS 0.000006004 Search for a local minimum. Step number 20 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60045D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -2.18D-07 DEPred=-1.84D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.41D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00827 0.02511 0.02984 0.03426 0.03895 Eigenvalues --- 0.04825 0.05120 0.07594 0.07977 0.08611 Eigenvalues --- 0.09621 0.11332 0.11714 0.13081 0.17154 Eigenvalues --- 0.18826 0.19878 0.21855 0.23171 0.28846 Eigenvalues --- 0.29605 0.38385 0.42606 0.473861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.99357 0.04731 -0.03866 -0.00731 0.00509 Iteration 1 RMS(Cart)= 0.00011943 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36079 -0.00002 -0.00006 -0.00010 -0.00016 4.36064 R2 4.25124 0.00001 0.00001 0.00002 0.00003 4.25127 R3 4.25119 0.00001 0.00000 0.00007 0.00007 4.25127 R4 3.50669 0.00000 0.00001 0.00001 0.00002 3.50671 R5 3.63151 0.00000 0.00004 -0.00005 -0.00001 3.63150 R6 2.67468 0.00001 -0.00002 0.00002 0.00001 2.67468 R7 3.48500 0.00001 -0.00001 0.00003 0.00002 3.48502 R8 3.48521 0.00000 0.00000 0.00000 0.00000 3.48521 R9 2.04320 0.00000 -0.00001 0.00000 -0.00001 2.04320 R10 2.04317 0.00001 -0.00001 0.00002 0.00001 2.04318 A1 1.68834 -0.00001 -0.00002 -0.00007 -0.00008 1.68826 A2 1.68808 0.00000 0.00003 0.00008 0.00011 1.68820 A3 1.92781 -0.00001 -0.00008 -0.00008 -0.00016 1.92765 A4 2.69520 0.00000 -0.00009 -0.00007 -0.00016 2.69504 A5 1.84523 0.00001 0.00000 0.00004 0.00005 1.84528 A6 1.60874 0.00001 0.00002 0.00004 0.00006 1.60880 A7 1.84463 0.00001 -0.00003 0.00007 0.00004 1.84467 A8 1.60873 0.00000 0.00000 0.00003 0.00003 1.60877 A9 2.02291 0.00000 -0.00004 0.00000 -0.00004 2.02287 A10 2.02249 0.00000 -0.00001 0.00003 0.00002 2.02250 A11 2.09568 0.00000 0.00001 -0.00001 -0.00001 2.09567 A12 2.09544 0.00001 0.00002 0.00000 0.00002 2.09546 A13 1.91199 0.00000 0.00000 0.00000 0.00001 1.91200 A14 1.97395 0.00001 -0.00002 0.00011 0.00010 1.97405 A15 1.97423 0.00000 -0.00003 -0.00003 -0.00006 1.97417 A16 2.05659 0.00001 0.00001 0.00004 0.00005 2.05664 A17 2.05675 0.00000 0.00002 -0.00004 -0.00002 2.05673 A18 2.05806 -0.00001 0.00001 -0.00005 -0.00005 2.05801 D1 1.13853 0.00000 0.00000 0.00010 0.00010 1.13863 D2 -1.13862 0.00001 0.00005 0.00006 0.00011 -1.13851 D3 2.94660 -0.00001 -0.00005 0.00001 -0.00004 2.94656 D4 0.66944 0.00000 0.00000 -0.00002 -0.00002 0.66942 D5 -0.66897 0.00000 0.00001 0.00000 0.00001 -0.66896 D6 -2.94612 0.00000 0.00006 -0.00003 0.00002 -2.94610 D7 1.94305 0.00000 0.00007 0.00017 0.00024 1.94329 D8 -1.94292 0.00000 0.00002 0.00018 0.00020 -1.94272 D9 -2.41052 0.00000 0.00000 0.00004 0.00003 -2.41048 D10 -0.01331 0.00000 -0.00005 0.00005 0.00000 -0.01331 D11 0.01410 0.00000 0.00006 -0.00005 0.00001 0.01411 D12 2.41131 -0.00001 0.00001 -0.00004 -0.00003 2.41128 D13 0.08702 0.00000 -0.00002 -0.00014 -0.00015 0.08686 D14 -2.55475 0.00000 -0.00009 -0.00002 -0.00011 -2.55486 D15 2.55548 0.00000 0.00003 -0.00014 -0.00011 2.55537 D16 -0.08628 0.00000 -0.00005 -0.00003 -0.00007 -0.08635 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-7.798798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3076 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2497 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2496 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8557 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9217 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4154 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8442 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8443 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0812 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.7348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.7201 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4556 -DE/DX = 0.0 ! ! A4 A(2,1,6) 154.4236 -DE/DX = 0.0 ! ! A5 A(3,1,5) 105.7241 -DE/DX = 0.0 ! ! A6 A(3,1,6) 92.1743 -DE/DX = 0.0 ! ! A7 A(4,1,5) 105.6893 -DE/DX = 0.0 ! ! A8 A(4,1,6) 92.1735 -DE/DX = 0.0 ! ! A9 A(1,5,9) 115.9044 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.8799 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.0734 -DE/DX = 0.0 ! ! A12 A(6,5,10) 120.0599 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.5489 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0991 -DE/DX = 0.0 ! ! A15 A(1,6,8) 113.1152 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8336 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.8429 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.9179 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 65.2331 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -65.2383 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 168.8275 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 38.3561 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -38.329 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -168.8004 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 111.3288 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -111.3213 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -138.1124 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.7625 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 0.8078 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 138.1577 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 4.9856 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -146.3762 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 146.4184 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -4.9435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.239 Angstoms. Leave Link 103 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017511 0.393972 -0.176837 2 17 0 -1.006643 -1.419979 1.249566 3 17 0 -3.127254 0.137021 -0.914343 4 17 0 1.082887 0.140137 -0.941529 5 6 0 -1.011865 1.978481 0.788963 6 6 0 -1.021592 2.269374 -0.596165 7 1 0 -0.098439 2.605014 -1.048011 8 1 0 -1.951147 2.604093 -1.035343 9 17 0 0.501134 2.305639 1.791363 10 17 0 -2.511865 2.303215 1.811684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307632 0.000000 3 Cl 2.249657 3.406428 0.000000 4 Cl 2.249635 3.406024 4.210230 0.000000 5 C 1.855659 3.429536 3.281326 3.280563 0.000000 6 C 1.921714 4.125322 3.013633 3.013596 1.415377 7 H 2.548008 4.722740 3.909294 2.735414 2.145078 8 H 2.548204 4.722929 2.735747 3.909635 2.145165 9 Cl 3.136011 4.055511 5.018860 3.535044 1.844182 10 Cl 3.135685 4.055101 3.535863 5.018100 1.844292 6 7 8 9 10 6 C 0.000000 7 H 1.081216 0.000000 8 H 1.081197 1.852751 0.000000 9 Cl 2.832014 2.917389 3.754068 0.000000 10 Cl 2.831925 3.754139 2.917275 3.013069 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7276724 0.6805646 0.5110726 Leave Link 202 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01551-100.72480-100.72479-100.64597-100.64585 Alpha occ. eigenvalues -- -100.61419 -35.65495 -31.01255 -31.00781 -30.99160 Alpha occ. eigenvalues -- -10.16619 -10.04609 -9.29199 -9.29196 -9.21211 Alpha occ. eigenvalues -- -9.21161 -9.17934 -7.06583 -7.06571 -7.05330 Alpha occ. eigenvalues -- -7.05313 -7.05304 -7.05287 -6.98179 -6.98177 Alpha occ. eigenvalues -- -6.97536 -6.97515 -6.97423 -6.97404 -6.94853 Alpha occ. eigenvalues -- -6.94329 -6.94205 -3.99585 -2.57305 -2.56812 Alpha occ. eigenvalues -- -2.53540 -0.80070 -0.71742 -0.67526 -0.63693 Alpha occ. eigenvalues -- -0.63403 -0.60011 -0.47636 -0.39263 -0.37614 Alpha occ. eigenvalues -- -0.31680 -0.29854 -0.24443 -0.24053 -0.23498 Alpha occ. eigenvalues -- -0.21843 -0.21584 -0.21312 -0.20221 -0.19570 Alpha occ. eigenvalues -- -0.19147 -0.18307 -0.17535 -0.16108 -0.14826 Alpha occ. eigenvalues -- -0.13956 -0.12802 -0.12151 -0.11555 Alpha virt. eigenvalues -- -0.02442 0.04707 0.10249 0.11239 0.16524 Alpha virt. eigenvalues -- 0.19619 0.20733 0.20917 0.27030 0.32774 Alpha virt. eigenvalues -- 0.32848 0.35457 0.38742 0.39398 0.43928 Alpha virt. eigenvalues -- 0.61105 0.63458 0.65109 0.66753 0.67319 Alpha virt. eigenvalues -- 0.69357 0.70121 0.73445 0.73626 0.76738 Alpha virt. eigenvalues -- 0.78887 0.80233 0.84238 0.84818 0.85111 Alpha virt. eigenvalues -- 0.89169 0.92251 0.92699 0.93877 0.95500 Alpha virt. eigenvalues -- 0.97254 1.00314 1.03282 1.06467 1.08114 Alpha virt. eigenvalues -- 1.15011 1.20981 1.37684 1.84949 1.93146 Alpha virt. eigenvalues -- 1.98421 3.17074 3.22207 3.22307 3.34530 Alpha virt. eigenvalues -- 3.36309 23.51338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.136925 0.257461 0.157725 0.157660 -0.179749 -0.043735 2 Cl 0.257461 17.246102 -0.029852 -0.029890 -0.013381 0.000244 3 Cl 0.157725 -0.029852 17.304704 -0.003651 -0.014592 -0.022356 4 Cl 0.157660 -0.029890 -0.003651 17.304769 -0.014606 -0.022367 5 C -0.179749 -0.013381 -0.014592 -0.014606 6.771271 -0.087711 6 C -0.043735 0.000244 -0.022356 -0.022367 -0.087711 6.175472 7 H -0.025037 -0.000054 0.001464 -0.000442 -0.023129 0.322146 8 H -0.025010 -0.000054 -0.000457 0.001465 -0.023129 0.322180 9 Cl -0.067557 -0.001251 0.000002 -0.000484 0.133420 -0.048942 10 Cl -0.067536 -0.001254 -0.000477 0.000003 0.133410 -0.048952 7 8 9 10 1 Ni -0.025037 -0.025010 -0.067557 -0.067536 2 Cl -0.000054 -0.000054 -0.001251 -0.001254 3 Cl 0.001464 -0.000457 0.000002 -0.000477 4 Cl -0.000442 0.001465 -0.000484 0.000003 5 C -0.023129 -0.023129 0.133420 0.133410 6 C 0.322146 0.322180 -0.048942 -0.048952 7 H 0.465965 -0.023303 0.003366 0.001532 8 H -0.023303 0.465941 0.001531 0.003364 9 Cl 0.003366 0.001531 16.953870 -0.067511 10 Cl 0.001532 0.003364 -0.067511 16.953984 Mulliken atomic charges: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C -0.545978 7 H 0.277493 8 H 0.277474 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C 0.008989 7 H 0.000000 8 H 0.000000 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3180.0854 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8661 Y= 2.2850 Z= -1.8834 Tot= 5.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8471 YY= -101.5728 ZZ= -103.7141 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8024 YY= 6.4719 ZZ= 4.3306 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 351.9216 YYY= -231.3233 ZZZ= -113.3069 XYY= 102.8633 XXY= -77.9152 XXZ= -23.6908 XZZ= 104.9597 YZZ= -78.2176 YYZ= -55.8967 XYZ= 1.1180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1969.5307 YYYY= -1518.0004 ZZZZ= -942.4373 XXXY= 240.8490 XXXZ= 69.2974 YYYX= 233.3299 YYYZ= -259.2960 ZZZX= 116.1050 ZZZY= -232.8330 XXYY= -551.8763 XXZZ= -466.5502 YYZZ= -417.5754 XXYZ= -74.0328 YYXZ= 57.0441 ZZXY= 78.9075 N-N= 1.242029882021D+03 E-N=-1.170695794971D+04 KE= 3.854068764196D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H2Cl5Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-1.0175105981,0.3939720405,-0.1768372 205\Cl,-1.0066425404,-1.4199794883,1.2495663636\Cl,-3.127254382,0.1370 213183,-0.9143434717\Cl,1.0828870251,0.1401368081,-0.9415291361\C,-1.0 118646958,1.9784809246,0.7889625575\C,-1.0215916632,2.2693742708,-0.59 61651966\H,-0.0984392255,2.6050143266,-1.0480107033\H,-1.9511471526,2. 6040930257,-1.0353427963\Cl,0.5011344811,2.3056392657,1.7913631001\Cl, -2.5118647686,2.303214578,1.8116843632\\Version=EM64L-GDVRevH.01\HF=-3 868.2673276\RMSD=6.318e-09\RMSF=9.897e-06\Dipole=-0.0018993,2.3966256, -0.0703892\Quadrupole=-8.0313555,4.8116834,3.2196721,-1.7384099,1.4707 541,-0.7897258\PG=C01 [X(C2H2Cl5Ni1)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Leave Link 9999 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 13 minutes 41.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:42:03 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/6=50,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,15=1,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:42:03 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/4.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0175105981,0.3939720405,-0.1768372205 Cl,0,-1.0066425404,-1.4199794883,1.2495663636 Cl,0,-3.127254382,0.1370213183,-0.9143434717 Cl,0,1.0828870251,0.1401368081,-0.9415291361 C,0,-1.0118646958,1.9784809246,0.7889625575 C,0,-1.0215916632,2.2693742708,-0.5961651966 H,0,-0.0984392255,2.6050143266,-1.0480107033 H,0,-1.9511471526,2.6040930257,-1.0353427963 Cl,0,0.5011344811,2.3056392657,1.7913631001 Cl,0,-2.5118647686,2.303214578,1.8116843632 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= 58 35 35 35 12 12 1 1 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 1 1 3 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -14.2400000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2497 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2496 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8557 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9217 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4154 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.8442 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8443 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 96.7348 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.7201 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4556 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 154.4236 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 105.7241 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 92.1743 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 105.6893 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 92.1735 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 115.9044 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 115.8799 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 120.0734 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 120.0599 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.5489 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 113.0991 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 113.1152 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.8336 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 117.8429 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.9179 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) 65.2331 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) -65.2383 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 168.8275 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 38.3561 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -38.329 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -168.8004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 111.3288 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -111.3213 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -138.1124 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.7625 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) 0.8078 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 138.1577 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 4.9856 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -146.3762 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) 146.4184 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -4.9435 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 Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.017511 0.393972 -0.176837 2 17 0 -1.006643 -1.419979 1.249566 3 17 0 -3.127254 0.137021 -0.914343 4 17 0 1.082887 0.140137 -0.941529 5 6 0 -1.011865 1.978481 0.788963 6 6 0 -1.021592 2.269374 -0.596165 7 1 0 -0.098439 2.605014 -1.048011 8 1 0 -1.951147 2.604093 -1.035343 9 17 0 0.501134 2.305639 1.791363 10 17 0 -2.511865 2.303215 1.811684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307632 0.000000 3 Cl 2.249657 3.406428 0.000000 4 Cl 2.249635 3.406024 4.210230 0.000000 5 C 1.855659 3.429536 3.281326 3.280563 0.000000 6 C 1.921714 4.125322 3.013633 3.013596 1.415377 7 H 2.548008 4.722740 3.909294 2.735414 2.145078 8 H 2.548204 4.722929 2.735747 3.909635 2.145165 9 Cl 3.136011 4.055511 5.018860 3.535044 1.844182 10 Cl 3.135685 4.055101 3.535863 5.018100 1.844292 6 7 8 9 10 6 C 0.000000 7 H 1.081216 0.000000 8 H 1.081197 1.852751 0.000000 9 Cl 2.832014 2.917389 3.754068 0.000000 10 Cl 2.831925 3.754139 2.917275 3.013069 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7276724 0.6805646 0.5110726 Leave Link 202 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1242.0298820215 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:42:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:04 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:04 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/4.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:42:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26732763384 DIIS: error= 1.07D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26732763384 IErMin= 1 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 7.87D-15 BMatP= 7.87D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=5.43D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26732763 A.U. after 1 cycles Convg = 0.3956D-08 -V/T = 2.0037 KE= 3.854068761858D+03 PE=-1.170695794737D+04 EE= 2.742591975854D+03 Leave Link 502 at Sat Feb 6 19:42:09 2010, MaxMem= 33554432 cpu: 4.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 116 NOA= 64 NOB= 64 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.11169890D+02 **** Warning!!: The smallest alpha delta epsilon is 0.91123632D-01 Leave Link 801 at Sat Feb 6 19:42:09 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:42:09 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 6 19:42:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554349. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 6 19:42:50 2010, MaxMem= 33554432 cpu: 40.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. 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 SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=23851456. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.01D-14 3.03D-09 XBig12= 2.15D+02 7.45D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.01D-14 3.03D-09 XBig12= 1.10D+02 3.55D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.03D-09 XBig12= 2.57D+00 3.36D-01. 30 vectors produced by pass 3 Test12= 1.01D-14 3.03D-09 XBig12= 2.47D-02 4.20D-02. 30 vectors produced by pass 4 Test12= 1.01D-14 3.03D-09 XBig12= 8.57D-05 1.79D-03. 30 vectors produced by pass 5 Test12= 1.01D-14 3.03D-09 XBig12= 1.74D-07 1.23D-04. 16 vectors produced by pass 6 Test12= 1.01D-14 3.03D-09 XBig12= 3.11D-10 4.89D-06. 3 vectors produced by pass 7 Test12= 1.01D-14 3.03D-09 XBig12= 3.93D-13 1.32D-07. 3 vectors produced by pass 8 Test12= 1.01D-14 3.03D-09 XBig12= 5.75D-16 6.05D-09. Inverted reduced A of dimension 202 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Feb 6 19:43:35 2010, MaxMem= 33554432 cpu: 45.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01551-100.72480-100.72479-100.64597-100.64585 Alpha occ. eigenvalues -- -100.61419 -35.65495 -31.01255 -31.00781 -30.99160 Alpha occ. eigenvalues -- -10.16619 -10.04609 -9.29199 -9.29196 -9.21211 Alpha occ. eigenvalues -- -9.21161 -9.17934 -7.06583 -7.06571 -7.05330 Alpha occ. eigenvalues -- -7.05313 -7.05304 -7.05287 -6.98179 -6.98177 Alpha occ. eigenvalues -- -6.97536 -6.97515 -6.97423 -6.97404 -6.94853 Alpha occ. eigenvalues -- -6.94329 -6.94205 -3.99585 -2.57305 -2.56812 Alpha occ. eigenvalues -- -2.53540 -0.80070 -0.71742 -0.67526 -0.63693 Alpha occ. eigenvalues -- -0.63403 -0.60011 -0.47636 -0.39263 -0.37614 Alpha occ. eigenvalues -- -0.31680 -0.29854 -0.24443 -0.24053 -0.23498 Alpha occ. eigenvalues -- -0.21843 -0.21584 -0.21312 -0.20221 -0.19570 Alpha occ. eigenvalues -- -0.19147 -0.18307 -0.17535 -0.16108 -0.14826 Alpha occ. eigenvalues -- -0.13956 -0.12802 -0.12151 -0.11555 Alpha virt. eigenvalues -- -0.02442 0.04707 0.10249 0.11239 0.16524 Alpha virt. eigenvalues -- 0.19619 0.20733 0.20917 0.27030 0.32774 Alpha virt. eigenvalues -- 0.32848 0.35457 0.38742 0.39398 0.43928 Alpha virt. eigenvalues -- 0.61105 0.63458 0.65109 0.66753 0.67319 Alpha virt. eigenvalues -- 0.69357 0.70121 0.73445 0.73626 0.76738 Alpha virt. eigenvalues -- 0.78887 0.80233 0.84238 0.84818 0.85111 Alpha virt. eigenvalues -- 0.89169 0.92251 0.92699 0.93877 0.95500 Alpha virt. eigenvalues -- 0.97254 1.00314 1.03282 1.06467 1.08114 Alpha virt. eigenvalues -- 1.15011 1.20981 1.37684 1.84949 1.93146 Alpha virt. eigenvalues -- 1.98421 3.17074 3.22207 3.22307 3.34530 Alpha virt. eigenvalues -- 3.36309 23.51338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.136924 0.257461 0.157725 0.157660 -0.179749 -0.043735 2 Cl 0.257461 17.246102 -0.029852 -0.029890 -0.013381 0.000244 3 Cl 0.157725 -0.029852 17.304704 -0.003651 -0.014592 -0.022356 4 Cl 0.157660 -0.029890 -0.003651 17.304769 -0.014606 -0.022367 5 C -0.179749 -0.013381 -0.014592 -0.014606 6.771271 -0.087712 6 C -0.043735 0.000244 -0.022356 -0.022367 -0.087712 6.175473 7 H -0.025037 -0.000054 0.001464 -0.000442 -0.023129 0.322146 8 H -0.025010 -0.000054 -0.000457 0.001465 -0.023129 0.322180 9 Cl -0.067557 -0.001251 0.000002 -0.000484 0.133420 -0.048942 10 Cl -0.067536 -0.001254 -0.000477 0.000003 0.133410 -0.048952 7 8 9 10 1 Ni -0.025037 -0.025010 -0.067557 -0.067536 2 Cl -0.000054 -0.000054 -0.001251 -0.001254 3 Cl 0.001464 -0.000457 0.000002 -0.000477 4 Cl -0.000442 0.001465 -0.000484 0.000003 5 C -0.023129 -0.023129 0.133420 0.133410 6 C 0.322146 0.322180 -0.048942 -0.048952 7 H 0.465965 -0.023303 0.003366 0.001532 8 H -0.023303 0.465941 0.001531 0.003364 9 Cl 0.003366 0.001531 16.953870 -0.067511 10 Cl 0.001532 0.003364 -0.067511 16.953984 Mulliken atomic charges: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C -0.545978 7 H 0.277493 8 H 0.277474 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C 0.008989 7 H 0.000000 8 H 0.000000 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.576014 2 Cl -0.577818 3 Cl -0.519449 4 Cl -0.519291 5 C 1.002692 6 C -0.248004 7 H 0.067524 8 H 0.067496 9 Cl -0.424532 10 Cl -0.424631 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.576014 2 Cl -0.577818 3 Cl -0.519449 4 Cl -0.519291 5 C 1.002692 6 C -0.112984 7 H 0.000000 8 H 0.000000 9 Cl -0.424532 10 Cl -0.424631 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3180.0854 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8661 Y= 2.2850 Z= -1.8834 Tot= 5.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8471 YY= -101.5728 ZZ= -103.7141 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8025 YY= 6.4719 ZZ= 4.3306 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 351.9216 YYY= -231.3233 ZZZ= -113.3069 XYY= 102.8633 XXY= -77.9152 XXZ= -23.6908 XZZ= 104.9597 YZZ= -78.2176 YYZ= -55.8967 XYZ= 1.1180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1969.5308 YYYY= -1518.0004 ZZZZ= -942.4373 XXXY= 240.8490 XXXZ= 69.2974 YYYX= 233.3299 YYYZ= -259.2960 ZZZX= 116.1050 ZZZY= -232.8330 XXYY= -551.8763 XXZZ= -466.5502 YYZZ= -417.5754 XXYZ= -74.0328 YYXZ= 57.0441 ZZXY= 78.9075 N-N= 1.242029882021D+03 E-N=-1.170695794104D+04 KE= 3.854068761858D+03 Exact polarizability: 121.067 0.040 100.128 -0.166 3.267 95.033 Approx polarizability: 204.680 0.026 155.873 -0.361 -2.412 146.767 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:43:35 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:43:35 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:43:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:38 2010, MaxMem= 33554432 cpu: 62.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91446577D+00 8.98979999D-01-7.40967885D-01 Polarizability= 1.21066958D+02 3.95417151D-02 1.00128496D+02 -1.66399930D-01 3.26736570D+00 9.50326979D+01 Full mass-weighted force constant matrix: Low frequencies --- -11.5979 -7.3550 -2.4887 -0.0030 0.0027 0.0053 Low frequencies --- 60.4226 65.6417 110.5432 Diagonal vibrational polarizability: 21.8453305 16.6037526 18.9857553 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 -- 60.3998 65.6374 110.5407 Red. masses -- 25.8783 31.8941 31.1365 Frc consts -- 0.0556 0.0810 0.2242 IR Inten -- 0.1833 0.1300 0.0332 Atom AN X Y Z X Y Z X Y Z 1 28 0.08 0.00 0.00 0.00 0.05 -0.11 -0.14 0.00 0.00 2 17 0.29 0.00 0.00 0.00 0.52 0.50 0.07 0.00 0.00 3 17 -0.02 0.08 0.31 0.08 -0.05 -0.30 -0.01 -0.39 -0.19 4 17 -0.02 -0.08 -0.31 -0.08 -0.05 -0.30 -0.01 0.39 0.19 5 6 -0.11 0.00 0.00 0.00 -0.09 0.08 -0.01 0.00 0.00 6 6 0.19 0.00 0.00 0.00 0.06 0.10 -0.14 0.00 0.00 7 1 0.30 -0.07 0.16 0.00 0.14 0.15 -0.18 -0.08 -0.14 8 1 0.29 0.07 -0.17 0.00 0.14 0.15 -0.18 0.07 0.14 9 17 -0.21 -0.30 0.27 0.01 -0.26 0.10 0.13 -0.46 -0.06 10 17 -0.22 0.30 -0.27 -0.01 -0.26 0.10 0.13 0.46 0.05 4 5 6 A A A Frequencies -- 133.4532 136.9339 166.0981 Red. masses -- 31.6383 35.0738 26.9159 Frc consts -- 0.3320 0.3875 0.4375 IR Inten -- 4.0035 0.0350 0.0482 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.04 -0.18 -0.21 0.00 0.00 0.00 -0.25 0.17 2 17 0.00 0.20 0.09 0.70 0.00 0.00 0.00 -0.29 0.31 3 17 -0.24 0.26 0.37 -0.19 0.28 -0.32 0.01 0.39 -0.20 4 17 0.25 0.26 0.36 -0.18 -0.28 0.33 -0.01 0.39 -0.20 5 6 0.00 -0.11 -0.20 0.00 0.00 0.00 0.00 -0.16 0.01 6 6 0.00 -0.04 -0.20 -0.01 0.00 0.00 0.00 -0.27 -0.01 7 1 0.00 -0.01 -0.17 0.02 -0.11 -0.02 0.00 -0.34 -0.05 8 1 0.00 -0.01 -0.17 0.02 0.11 0.01 0.00 -0.34 -0.05 9 17 0.00 -0.30 -0.18 0.01 0.01 -0.03 0.01 0.05 -0.09 10 17 0.00 -0.30 -0.18 0.01 -0.02 0.02 -0.01 0.05 -0.09 7 8 9 A A A Frequencies -- 183.7603 215.7853 292.4757 Red. masses -- 19.4859 33.7618 19.2422 Frc consts -- 0.3877 0.9262 0.9698 IR Inten -- 3.6331 4.7047 2.4749 Atom AN X Y Z X Y Z X Y Z 1 28 0.12 0.00 0.00 0.00 0.24 0.36 0.00 -0.05 0.00 2 17 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 0.08 -0.05 3 17 0.18 0.16 -0.01 0.25 0.00 0.02 -0.29 -0.05 -0.07 4 17 0.18 -0.16 0.01 -0.25 0.00 0.02 0.29 -0.05 -0.07 5 6 -0.38 0.00 0.00 0.00 0.25 -0.02 0.00 -0.11 0.32 6 6 -0.29 0.00 0.00 0.00 0.28 0.02 0.00 -0.02 0.35 7 1 -0.31 0.22 0.11 0.00 0.17 -0.05 0.00 0.04 0.39 8 1 -0.31 -0.22 -0.11 0.00 0.17 -0.05 0.01 0.04 0.39 9 17 -0.16 -0.16 -0.34 0.28 -0.26 -0.30 0.36 0.08 -0.04 10 17 -0.16 0.16 0.34 -0.28 -0.26 -0.30 -0.36 0.08 -0.03 10 11 12 A A A Frequencies -- 319.8949 323.6251 369.6916 Red. masses -- 23.2766 23.5324 2.9840 Frc consts -- 1.4034 1.4521 0.2403 IR Inten -- 21.9652 29.2271 2.9193 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.04 0.36 0.00 -0.27 0.14 -0.01 0.00 0.00 2 17 0.00 0.15 -0.14 0.00 0.47 -0.36 0.00 0.00 0.00 3 17 -0.32 -0.05 -0.15 0.20 0.07 0.05 -0.03 -0.03 0.00 4 17 0.31 -0.05 -0.15 -0.20 0.07 0.05 -0.03 0.03 0.01 5 6 0.00 0.21 -0.19 0.00 -0.24 0.07 -0.04 0.00 0.00 6 6 0.00 -0.04 -0.24 0.00 -0.35 0.04 0.35 0.00 0.00 7 1 0.01 -0.22 -0.35 0.00 -0.37 0.03 0.56 -0.13 0.32 8 1 -0.01 -0.22 -0.35 0.00 -0.37 0.03 0.55 0.13 -0.33 9 17 -0.20 -0.09 0.00 0.03 0.03 0.00 -0.04 0.01 -0.08 10 17 0.20 -0.09 0.00 -0.03 0.03 0.00 -0.04 -0.01 0.08 13 14 15 A A A Frequencies -- 395.7903 456.5311 526.9769 Red. masses -- 24.9115 6.9633 9.1186 Frc consts -- 2.2992 0.8551 1.4920 IR Inten -- 50.0263 7.7044 2.9077 Atom AN X Y Z X Y Z X Y Z 1 28 0.49 0.00 0.00 0.00 0.00 0.02 0.00 0.21 -0.01 2 17 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 17 -0.36 -0.04 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 4 17 -0.36 0.04 0.12 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.00 0.00 -0.23 0.22 0.00 -0.22 0.22 6 6 -0.09 0.00 0.00 0.00 0.20 0.39 0.00 -0.63 0.00 7 1 -0.23 0.42 0.01 0.00 0.30 0.47 -0.03 -0.47 0.07 8 1 -0.23 -0.42 0.00 0.00 0.30 0.47 0.03 -0.47 0.07 9 17 -0.01 -0.03 0.00 -0.15 0.01 -0.13 -0.03 0.00 -0.03 10 17 -0.01 0.03 0.00 0.15 0.01 -0.13 0.03 0.00 -0.03 16 17 18 A A A Frequencies -- 655.0223 666.6733 805.9647 Red. masses -- 4.9838 9.2739 1.0831 Frc consts -- 1.2599 2.4285 0.4145 IR Inten -- 115.2274 143.0266 0.0295 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 -0.06 -0.06 -0.02 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.53 0.00 0.00 0.00 0.72 0.27 0.01 0.00 0.00 6 6 0.07 0.00 0.00 0.00 -0.19 0.24 0.07 0.00 0.00 7 1 -0.20 -0.02 -0.55 -0.01 -0.38 0.07 -0.14 0.69 0.09 8 1 -0.19 0.02 0.56 0.01 -0.38 0.08 -0.14 -0.69 -0.08 9 17 -0.10 -0.02 -0.06 -0.05 -0.03 -0.04 0.00 0.00 0.00 10 17 -0.10 0.02 0.06 0.04 -0.03 -0.04 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1031.3418 1111.9114 1272.9689 Red. masses -- 1.2132 1.4375 4.7745 Frc consts -- 0.7603 1.0471 4.5584 IR Inten -- 49.7609 49.2817 25.3714 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.04 0.48 6 6 0.00 0.10 0.08 -0.14 0.00 0.00 0.00 0.13 -0.31 7 1 0.06 -0.62 -0.32 0.19 0.03 0.67 -0.09 0.13 -0.55 8 1 -0.06 -0.62 -0.32 0.18 -0.04 -0.67 0.08 0.13 -0.55 9 17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 10 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1504.1571 3195.0559 3294.0581 Red. masses -- 1.1931 1.0531 1.1145 Frc consts -- 1.5905 6.3340 7.1249 IR Inten -- 23.1064 1.7756 1.8008 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.11 0.00 -0.04 0.05 -0.10 0.00 0.00 7 1 -0.41 0.26 -0.50 0.61 0.21 -0.29 0.59 0.22 -0.30 8 1 0.40 0.26 -0.51 -0.61 0.21 -0.28 0.60 -0.22 0.29 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 258.79526 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2480.156182651.829503531.28166 X 0.00503 0.99997 0.00572 Y 0.81521 -0.00078 -0.57916 Z 0.57914 -0.00758 0.81519 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03492 0.03266 0.02453 Rotational constants (GHZ): 0.72767 0.68056 0.51107 Zero-point vibrational energy 103445.6 (Joules/Mol) 24.72408 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.90 94.44 159.04 192.01 197.02 (Kelvin) 238.98 264.39 310.47 420.81 460.26 465.62 531.90 569.45 656.85 758.20 942.43 959.19 1159.60 1483.87 1599.79 1831.52 2164.14 4596.97 4739.41 Zero-point correction= 0.039400 (Hartree/Particle) Thermal correction to Energy= 0.050384 Thermal correction to Enthalpy= 0.051328 Thermal correction to Gibbs Free Energy= 0.000418 Sum of electronic and zero-point Energies= -3868.227927 Sum of electronic and thermal Energies= -3868.216944 Sum of electronic and thermal Enthalpies= -3868.215999 Sum of electronic and thermal Free Energies= -3868.266910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.616 35.050 107.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.552 Rotational 0.889 2.981 31.519 Vibrational 29.839 29.089 33.079 Vibration 1 0.597 1.973 4.444 Vibration 2 0.597 1.971 4.280 Vibration 3 0.606 1.941 3.259 Vibration 4 0.613 1.920 2.896 Vibration 5 0.614 1.916 2.846 Vibration 6 0.624 1.884 2.479 Vibration 7 0.631 1.862 2.290 Vibration 8 0.645 1.817 1.994 Vibration 9 0.688 1.688 1.460 Vibration 10 0.706 1.635 1.311 Vibration 11 0.708 1.628 1.292 Vibration 12 0.742 1.534 1.081 Vibration 13 0.763 1.479 0.978 Vibration 14 0.815 1.346 0.776 Vibration 15 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.642452D+00 -0.192159 -0.442462 Total V=0 0.852507D+18 17.930698 41.286958 Vib (Bot) 0.227576D-14 -14.642874 -33.716462 Vib (Bot) 1 0.341877D+01 0.533870 1.229282 Vib (Bot) 2 0.314396D+01 0.497477 1.145483 Vib (Bot) 3 0.185260D+01 0.267783 0.616593 Vib (Bot) 4 0.152628D+01 0.183634 0.422832 Vib (Bot) 5 0.148613D+01 0.172058 0.396178 Vib (Bot) 6 0.121482D+01 0.084513 0.194599 Vib (Bot) 7 0.109157D+01 0.038053 0.087620 Vib (Bot) 8 0.918275D+00 -0.037027 -0.085258 Vib (Bot) 9 0.652958D+00 -0.185115 -0.426243 Vib (Bot) 10 0.587675D+00 -0.230863 -0.531581 Vib (Bot) 11 0.579601D+00 -0.236871 -0.545415 Vib (Bot) 12 0.492566D+00 -0.307536 -0.708127 Vib (Bot) 13 0.451714D+00 -0.345137 -0.794707 Vib (Bot) 14 0.373633D+00 -0.427555 -0.984481 Vib (Bot) 15 0.304338D+00 -0.516644 -1.189618 Vib (V=0) 0.301984D+04 3.479983 8.012958 Vib (V=0) 1 0.395514D+01 0.597162 1.375017 Vib (V=0) 2 0.368347D+01 0.566257 1.303855 Vib (V=0) 3 0.241889D+01 0.383616 0.883309 Vib (V=0) 4 0.210609D+01 0.323477 0.744833 Vib (V=0) 5 0.206799D+01 0.315549 0.726578 Vib (V=0) 6 0.181370D+01 0.258564 0.595366 Vib (V=0) 7 0.170064D+01 0.230612 0.531003 Vib (V=0) 8 0.154558D+01 0.189090 0.435397 Vib (V=0) 9 0.132241D+01 0.121365 0.279454 Vib (V=0) 10 0.127160D+01 0.104350 0.240274 Vib (V=0) 11 0.126547D+01 0.102250 0.235440 Vib (V=0) 12 0.120187D+01 0.079857 0.183878 Vib (V=0) 13 0.117383D+01 0.069605 0.160271 Vib (V=0) 14 0.112418D+01 0.050836 0.117055 Vib (V=0) 15 0.108534D+01 0.035565 0.081892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163640D+09 8.213890 18.913180 Rotational 0.172514D+07 6.236825 14.360820 Initial opt and freq check IR Spectrum 3 3 1 1 1 1 2 1 5 2 1 0 8 66 5 4 33332 211111 9 9 0 7 1 3 0 65 2 5 97229 18633166 4 5 4 3 2 1 6 75 7 7 60402 64673160 X X X X X X XX X X XXXXX XX X XX X X X X XX X XX X X X X XX X XX X X X XX X X X X XX X X X XX X X X XX X XX XX XX XX XX XX XX XX XX X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000003759 -0.000007829 0.000007450 2 17 -0.000006299 0.000011407 -0.000020618 3 17 -0.000006292 -0.000003957 -0.000001194 4 17 0.000006779 0.000002743 -0.000014894 5 6 -0.000019562 -0.000004189 0.000006056 6 6 0.000023790 -0.000006259 0.000009981 7 1 -0.000008572 0.000015403 -0.000004090 8 1 -0.000007773 0.000005305 0.000001547 9 17 0.000009686 -0.000006180 0.000006740 10 17 0.000004483 -0.000006444 0.000009022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023790 RMS 0.000009897 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.225784D+00 2 0.527411D-04 0.287735D+00 3 -0.558121D-03 0.842663D-02 0.140674D+00 4 -0.129698D-01 0.196664D-03 -0.162208D-03 0.129561D-01 5 0.213163D-03 -0.500537D-01 0.311028D-01 -0.289446D-03 0.586688D-01 6 -0.156460D-03 0.282213D-01 -0.319492D-01 0.195749D-03 -0.414632D-01 7 -0.828756D-01 -0.127264D-01 -0.196128D-01 -0.546130D-03 0.293742D-02 8 -0.581022D-02 -0.168120D-01 -0.774511D-03 0.489986D-02 0.751955D-03 9 -0.244753D-01 -0.216042D-02 -0.215458D-01 -0.443479D-02 0.267480D-02 10 -0.824054D-01 0.125945D-01 0.204309D-01 -0.436789D-03 -0.290459D-02 11 0.569066D-02 -0.167436D-01 -0.832704D-03 -0.486525D-02 0.735172D-03 12 0.252863D-01 -0.230691D-02 -0.221132D-01 0.441979D-02 0.272336D-02 13 -0.603827D-02 -0.490562D-03 -0.157959D-03 -0.918869D-03 0.251308D-04 14 -0.206974D-03 -0.855113D-01 -0.407879D-01 0.114035D-04 -0.308870D-02 15 -0.104723D-03 -0.787401D-01 -0.309703D-01 -0.446502D-04 0.322557D-02 16 -0.217849D-01 0.432165D-03 -0.333517D-04 0.891853D-03 0.218272D-04 17 0.253861D-04 -0.839220D-01 -0.535494D-03 0.527577D-04 -0.460691D-02 18 -0.735294D-04 0.568783D-01 -0.259570D-01 0.122486D-04 0.256530D-02 19 -0.212698D-02 0.355429D-02 0.248855D-03 -0.107788D-04 -0.616364D-04 20 -0.137394D-01 -0.130443D-01 0.982523D-02 0.697591D-03 -0.862059D-03 21 -0.173850D-02 -0.193307D-02 0.302654D-02 0.113504D-03 -0.363147D-03 22 -0.211798D-02 -0.356859D-02 -0.182245D-03 -0.141307D-04 0.572643D-04 23 0.138902D-01 -0.130173D-01 0.963514D-02 -0.698075D-03 -0.862837D-03 24 0.180597D-02 -0.188667D-02 0.299968D-02 -0.111827D-03 -0.364527D-03 25 -0.782365D-02 -0.124253D-02 -0.808579D-02 0.536049D-03 -0.733423D-03 26 -0.758788D-02 -0.432060D-02 -0.798216D-02 -0.691411D-03 -0.340367D-03 27 -0.667903D-02 -0.324405D-02 -0.698045D-02 0.411064D-03 -0.458410D-04 28 -0.764080D-02 0.119780D-02 0.811275D-02 0.512500D-03 0.734290D-03 29 0.747235D-02 -0.431036D-02 -0.807698D-02 0.685908D-03 -0.341379D-03 30 0.669338D-02 -0.325497D-02 -0.718420D-02 -0.398878D-03 -0.551175D-04 6 7 8 9 10 6 0.371248D-01 7 -0.377727D-02 0.946268D-01 8 0.269638D-02 0.145863D-01 0.207537D-01 9 -0.179356D-02 0.271278D-01 0.238012D-02 0.199372D-01 10 0.375989D-02 -0.838099D-02 -0.523243D-03 0.282680D-03 0.940444D-01 11 0.276941D-02 0.519720D-03 0.133558D-02 0.939111D-03 -0.144432D-01 12 -0.190271D-02 -0.126895D-03 0.945240D-03 0.421550D-02 -0.281053D-01 13 -0.463814D-04 0.618026D-03 0.819704D-03 0.272302D-02 0.587594D-03 14 0.168987D-02 0.226635D-03 0.149499D-02 -0.735079D-03 -0.244094D-03 15 -0.748869D-02 0.176627D-03 -0.138467D-02 0.948576D-03 -0.177234D-03 16 0.885199D-05 -0.508382D-02 -0.933376D-02 -0.342421D-03 -0.508073D-02 17 0.736706D-02 -0.318539D-02 -0.551517D-02 0.121429D-02 0.320723D-02 18 0.292377D-02 -0.156650D-02 -0.468420D-03 0.231792D-02 0.166274D-02 19 0.183008D-03 -0.732704D-04 -0.899406D-03 0.106126D-03 -0.105110D-02 20 -0.749068D-04 -0.100175D-03 -0.301485D-03 -0.124666D-03 0.986073D-03 21 0.794579D-04 0.160860D-03 -0.406759D-03 -0.155738D-03 0.316033D-03 22 -0.181460D-03 -0.104410D-02 -0.249590D-02 0.521777D-03 -0.776691D-04 23 -0.655613D-04 -0.993332D-03 0.273976D-03 -0.106010D-02 0.990065D-04 24 0.837822D-04 -0.310507D-03 -0.911878D-03 -0.561918D-03 -0.160951D-03 25 0.117505D-02 0.310023D-03 0.377218D-03 0.136330D-03 0.248579D-02 26 -0.564878D-03 0.655695D-04 0.179840D-04 0.224390D-03 0.129250D-02 27 0.145054D-02 -0.307884D-03 0.318233D-03 0.199514D-03 0.168676D-02 28 -0.116098D-02 0.244908D-02 -0.162059D-02 -0.164522D-02 0.314921D-03 29 -0.575442D-03 -0.133036D-02 -0.199949D-02 -0.335245D-02 -0.641405D-04 30 0.147180D-02 -0.176340D-02 -0.239374D-02 -0.356163D-02 0.304515D-03 11 12 13 14 15 11 0.206820D-01 12 0.253131D-02 0.206633D-01 13 -0.839174D-03 -0.271505D-02 0.224977D+00 14 0.149855D-02 -0.724542D-03 0.270691D-04 0.167932D+00 15 -0.138358D-02 0.980539D-03 0.171450D-02 -0.458441D-03 0.472972D+00 16 0.933112D-02 0.441079D-03 -0.665255D-01 0.188192D-03 -0.161284D-02 17 -0.549788D-02 0.117510D-02 0.706290D-03 -0.450200D-01 0.102662D+00 18 -0.579765D-03 0.228959D-02 -0.156223D-02 0.290108D-01 -0.291225D+00 19 0.248603D-02 -0.522209D-03 0.139363D-02 0.685755D-03 -0.280610D-02 20 0.275445D-03 -0.106417D-02 0.765789D-03 0.381489D-02 -0.218819D-02 21 -0.933906D-03 -0.567978D-03 0.272716D-01 0.102339D-01 -0.175171D-01 22 0.895283D-03 -0.108734D-03 0.104892D-02 -0.558149D-03 0.256592D-02 23 -0.301390D-03 -0.125062D-03 -0.824007D-03 0.379456D-02 -0.216763D-02 24 -0.420694D-03 -0.151511D-03 -0.275134D-01 0.102290D-01 -0.171882D-01 25 0.159797D-02 0.156947D-02 -0.780677D-01 -0.823806D-02 -0.423528D-01 26 -0.200094D-02 -0.337852D-02 -0.185590D-01 -0.224744D-01 -0.970233D-02 27 -0.241328D-02 -0.361095D-02 -0.345730D-01 -0.421802D-02 -0.547372D-01 28 -0.373167D-03 -0.138453D-03 -0.770744D-01 0.810822D-02 0.426413D-01 29 0.169761D-04 0.224204D-03 0.183688D-01 -0.224410D-01 -0.986310D-02 30 0.324105D-03 0.197446D-03 0.348589D-01 -0.423951D-02 -0.557749D-01 16 17 18 19 20 16 0.654500D+00 17 -0.116263D-02 0.260773D+00 18 -0.728005D-03 -0.194705D+00 0.526337D+00 19 -0.270001D+00 -0.829907D-01 0.106894D+00 0.284723D+00 20 -0.874017D-01 -0.617000D-01 0.497139D-01 0.863625D-01 0.654497D-01 21 0.975240D-01 0.465703D-01 -0.983003D-01 -0.113231D+00 -0.499870D-01 22 -0.272975D+00 0.834261D-01 -0.104572D+00 -0.143720D-01 0.899236D-02 23 0.878790D-01 -0.615292D-01 0.484129D-01 -0.906727D-02 0.609144D-02 24 -0.952133D-01 0.453321D-01 -0.955592D-01 0.118239D-01 -0.396013D-02 25 -0.715782D-02 -0.584268D-02 -0.557998D-02 0.409512D-03 0.142633D-02 26 0.644182D-02 0.351156D-02 0.453925D-02 0.426639D-03 -0.912143D-03 27 -0.226366D-01 -0.451817D-02 -0.112162D-01 -0.153854D-02 0.892092D-03 28 -0.678296D-02 0.576369D-02 0.551402D-02 0.110901D-02 0.201067D-02 29 -0.639605D-02 0.350703D-02 0.463308D-02 -0.496156D-03 0.118855D-02 30 0.225926D-01 -0.456240D-02 -0.116104D-01 -0.115812D-02 -0.303212D-02 21 22 23 24 25 21 0.107615D+00 22 -0.115132D-01 0.288017D+00 23 -0.385102D-02 -0.868280D-01 0.652858D-01 24 0.811789D-02 0.110835D+00 -0.486874D-01 0.104573D+00 25 0.583117D-03 0.111643D-02 -0.205148D-02 -0.568081D-03 0.122333D+00 26 -0.112076D-02 0.520675D-03 0.118377D-02 0.178282D-02 0.164248D-01 27 0.492354D-03 0.110662D-02 -0.300459D-02 -0.279750D-02 0.575629D-01 28 0.513178D-03 0.419124D-03 -0.140603D-02 -0.586573D-03 -0.341413D-01 29 0.179149D-02 -0.441007D-03 -0.918813D-03 -0.111270D-02 -0.171813D-02 30 -0.278960D-02 0.152901D-02 0.913291D-03 0.483971D-03 -0.444022D-02 26 27 28 29 30 26 0.213922D-01 27 0.155202D-01 0.727974D-01 28 0.166630D-02 0.496776D-02 0.120835D+00 29 0.394299D-02 0.713424D-03 -0.160812D-01 0.213555D-01 30 0.681990D-03 0.440243D-02 -0.582178D-01 0.156185D-01 0.743650D-01 Leave Link 716 at Sat Feb 6 19:44:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018596 RMS 0.000006005 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 --- 0.00583 0.01558 0.02524 0.02766 0.03023 Eigenvalues --- 0.03374 0.04913 0.05351 0.06510 0.08184 Eigenvalues --- 0.08369 0.09077 0.09429 0.11293 0.11728 Eigenvalues --- 0.12522 0.13826 0.15242 0.18289 0.18603 Eigenvalues --- 0.19332 0.35736 0.37368 0.374001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 48.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016631 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36079 -0.00002 0.00000 -0.00020 -0.00020 4.36059 R2 4.25124 0.00001 0.00000 0.00005 0.00005 4.25128 R3 4.25119 0.00001 0.00000 0.00008 0.00008 4.25128 R4 3.50669 0.00000 0.00000 0.00000 0.00000 3.50669 R5 3.63151 0.00000 0.00000 -0.00003 -0.00003 3.63148 R6 2.67468 0.00001 0.00000 0.00002 0.00002 2.67469 R7 3.48500 0.00001 0.00000 0.00008 0.00008 3.48508 R8 3.48521 0.00000 0.00000 -0.00004 -0.00004 3.48516 R9 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R10 2.04317 0.00001 0.00000 0.00003 0.00003 2.04320 A1 1.68834 -0.00001 0.00000 -0.00013 -0.00013 1.68821 A2 1.68808 0.00000 0.00000 0.00018 0.00018 1.68826 A3 1.92781 -0.00001 0.00000 -0.00018 -0.00018 1.92764 A4 2.69520 0.00000 0.00000 -0.00017 -0.00017 2.69503 A5 1.84523 0.00001 0.00000 -0.00001 -0.00001 1.84522 A6 1.60874 0.00001 0.00000 0.00006 0.00006 1.60880 A7 1.84463 0.00001 0.00000 0.00016 0.00016 1.84479 A8 1.60873 0.00000 0.00000 0.00005 0.00005 1.60879 A9 2.02291 0.00000 0.00000 -0.00010 -0.00010 2.02281 A10 2.02249 0.00000 0.00000 0.00010 0.00010 2.02258 A11 2.09568 0.00000 0.00000 -0.00006 -0.00006 2.09562 A12 2.09544 0.00001 0.00000 0.00007 0.00007 2.09551 A13 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A14 1.97395 0.00001 0.00000 0.00021 0.00021 1.97416 A15 1.97423 0.00000 0.00000 -0.00009 -0.00009 1.97414 A16 2.05659 0.00001 0.00000 0.00012 0.00012 2.05670 A17 2.05675 0.00000 0.00000 -0.00006 -0.00006 2.05669 A18 2.05806 -0.00001 0.00000 -0.00010 -0.00010 2.05795 D1 1.13853 0.00000 0.00000 0.00017 0.00017 1.13870 D2 -1.13862 0.00001 0.00000 0.00017 0.00017 -1.13845 D3 2.94660 -0.00001 0.00000 -0.00005 -0.00005 2.94655 D4 0.66944 0.00000 0.00000 -0.00005 -0.00005 0.66939 D5 -0.66897 0.00000 0.00000 -0.00004 -0.00004 -0.66900 D6 -2.94612 0.00000 0.00000 -0.00003 -0.00003 -2.94616 D7 1.94305 0.00000 0.00000 0.00031 0.00031 1.94337 D8 -1.94292 0.00000 0.00000 0.00028 0.00028 -1.94264 D9 -2.41052 0.00000 0.00000 -0.00001 -0.00001 -2.41053 D10 -0.01331 0.00000 0.00000 -0.00004 -0.00004 -0.01335 D11 0.01410 0.00000 0.00000 -0.00011 -0.00011 0.01399 D12 2.41131 -0.00001 0.00000 -0.00014 -0.00014 2.41117 D13 0.08702 0.00000 0.00000 -0.00032 -0.00032 0.08669 D14 -2.55475 0.00000 0.00000 -0.00020 -0.00020 -2.55495 D15 2.55548 0.00000 0.00000 -0.00030 -0.00030 2.55518 D16 -0.08628 0.00000 0.00000 -0.00017 -0.00017 -0.08645 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.220462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3076 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2497 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2496 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8557 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9217 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4154 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8442 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8443 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0812 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.7348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.7201 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4556 -DE/DX = 0.0 ! ! A4 A(2,1,6) 154.4236 -DE/DX = 0.0 ! ! A5 A(3,1,5) 105.7241 -DE/DX = 0.0 ! ! A6 A(3,1,6) 92.1743 -DE/DX = 0.0 ! ! A7 A(4,1,5) 105.6893 -DE/DX = 0.0 ! ! A8 A(4,1,6) 92.1735 -DE/DX = 0.0 ! ! A9 A(1,5,9) 115.9044 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.8799 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.0734 -DE/DX = 0.0 ! ! A12 A(6,5,10) 120.0599 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.5489 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0991 -DE/DX = 0.0 ! ! A15 A(1,6,8) 113.1152 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8336 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.8429 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.9179 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 65.2331 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -65.2383 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 168.8275 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 38.3561 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -38.329 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -168.8004 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 111.3288 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -111.3213 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -138.1124 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.7625 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 0.8078 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 138.1577 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 4.9856 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -146.3762 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 146.4184 -DE/DX = 0.0 ! ! 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We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 2 minutes 34.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:44:38 2010.