Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491526.cx1/Gau-17009.inp -scrdir=/tmp/pbs.3491526.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 17010. 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/8.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 19:28:47 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 Cl 0.47002 2.49478 -1.69084 Cl -2.59714 2.4785 -1.46986 Cl -2.53723 2.46343 1.63595 H -0.08221 2.47715 1.31902 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 35 35 35 1 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 34.9688527 34.9688527 1.0078250 NucSpn= 0 3 3 3 0 0 3 3 3 1 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 -8.1650000 -8.1650000 -8.1650000 0.0000000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 2.7928460 Leave Link 101 at Sat Feb 6 19:28:48 2010, MaxMem= 33554432 cpu: 0.1 (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) 1.07 estimate D2E/DX2 ! ! R9 R(6,7) 1.76 estimate D2E/DX2 ! ! R10 R(6,8) 1.76 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) 98.3836 estimate D2E/DX2 ! ! A10 A(1,5,10) 99.724 estimate D2E/DX2 ! ! A11 A(6,5,9) 119.3662 estimate D2E/DX2 ! ! A12 A(6,5,10) 120.5973 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) -62.7396 estimate D2E/DX2 ! ! D2 D(2,1,5,10) 59.848 estimate D2E/DX2 ! ! D3 D(3,1,5,9) 28.0151 estimate D2E/DX2 ! ! D4 D(3,1,5,10) 150.6027 estimate D2E/DX2 ! ! D5 D(4,1,5,9) -151.9849 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -29.3973 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) 179.9998 estimate D2E/DX2 ! ! D14 D(9,5,6,8) 0.0001 estimate D2E/DX2 ! ! D15 D(10,5,6,7) 0.0003 estimate D2E/DX2 ! ! D16 D(10,5,6,8) -179.9995 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 19:28:48 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 17 0 0.470023 2.494775 -1.690838 8 17 0 -2.597137 2.478503 -1.469865 9 17 0 -2.537235 2.463429 1.635949 10 1 0 -0.082210 2.477151 1.319024 --------------------------------------------------------------------- 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 Cl 3.227142 5.114678 4.732883 2.970776 2.871312 8 Cl 3.152450 5.060556 2.817001 4.726223 2.752414 9 Cl 3.193558 5.079503 2.905522 4.727829 1.760000 10 H 2.806913 4.852204 4.161695 2.972308 1.070000 6 7 8 9 10 6 C 0.000000 7 Cl 1.760000 0.000000 8 Cl 1.760000 3.075153 0.000000 9 Cl 2.817243 4.484650 3.106428 0.000000 10 H 2.242497 3.060154 3.755365 2.475435 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6111140 0.5180626 0.3728783 Leave Link 202 at Sat Feb 6 19:28:48 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1525.1508792050 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 19:28:48 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82706 NUsed= 87238 NTot= 87270 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:48 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 19:28:48 2010, MaxMem= 33554432 cpu: 0.0 (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= -4325.58948690277 Leave Link 401 at Sat Feb 6 19:28:50 2010, MaxMem= 33554432 cpu: 1.4 (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. 87135 words used for storage of precomputed grid. IEnd= 155212 IEndB= 155212 NGot= 33554432 MDV= 33432117 LenX= 33432117 LenY= 33415547 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4324.01495204420 DIIS: error= 2.01D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4324.01495204420 IErMin= 1 ErrMin= 2.01D-01 ErrMax= 2.01D-01 EMaxC= 1.00D-01 BMatC= 2.44D+00 BMatP= 2.44D+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= 0.481 Goal= None Shift= 0.000 GapD= 0.481 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.63D-02 MaxDP=8.49D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-03 CP: 9.85D-01 E= -4324.84647849622 Delta-E= -0.831526452012 Rises=F Damp=T DIIS: error= 3.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4324.84647849622 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 3.55D-02 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.44D+00 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: -0.166D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+00 0.111D+01 Gap= 0.002 Goal= None Shift= 0.000 RMSDP=1.38D-02 MaxDP=2.96D-01 DE=-8.32D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 8.87D-03 CP: 9.52D-01 1.83D+00 E= -4323.57955043136 Delta-E= 1.266928064861 Rises=F Damp=F DIIS: error= 2.33D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4324.84647849622 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 2.33D-01 EMaxC= 1.00D-01 BMatC= 2.31D+00 BMatP= 1.33D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.522D+00 0.278D-01 0.450D+00 Coeff: 0.522D+00 0.278D-01 0.450D+00 Gap= -0.098 Goal= None Shift= 0.000 RMSDP=1.15D-02 MaxDP=3.85D-01 DE= 1.27D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.13D-03 CP: 9.62D-01 1.36D+00 4.57D-01 E= -4324.79867014480 Delta-E= -1.219119713446 Rises=F Damp=F DIIS: error= 9.12D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4324.84647849622 IErMin= 2 ErrMin= 3.55D-02 ErrMax= 9.12D-02 EMaxC= 1.00D-01 BMatC= 7.79D-01 BMatP= 1.33D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.408D+00 0.796D-02 0.197D+00 0.387D+00 Coeff: 0.408D+00 0.796D-02 0.197D+00 0.387D+00 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=7.97D-03 MaxDP=1.72D-01 DE=-1.22D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.07D-03 CP: 9.75D-01 9.41D-01 4.33D-01 4.57D-01 E= -4325.49641572282 Delta-E= -0.697745578014 Rises=F Damp=F DIIS: error= 1.75D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.49641572282 IErMin= 5 ErrMin= 1.75D-02 ErrMax= 1.75D-02 EMaxC= 1.00D-01 BMatC= 3.38D-02 BMatP= 1.33D-01 IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 Coeff-Com: 0.715D-03 0.217D+00-0.652D-01 0.774D-01 0.770D+00 Coeff-En: 0.407D-03 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.661D-03 0.179D+00-0.538D-01 0.638D-01 0.810D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=9.03D-02 DE=-6.98D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-03 CP: 9.72D-01 9.63D-01 4.16D-01 5.69D-01 7.65D-01 E= -4325.49917850571 Delta-E= -0.002762782891 Rises=F Damp=F DIIS: error= 1.22D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.49917850571 IErMin= 6 ErrMin= 1.22D-02 ErrMax= 1.22D-02 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 3.38D-02 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.270D-01 0.646D-01-0.295D-01-0.121D-01 0.434D+00 0.516D+00 Coeff-En: 0.129D-02 0.000D+00 0.000D+00 0.000D+00 0.470D+00 0.528D+00 Coeff: 0.239D-01 0.567D-01-0.259D-01-0.106D-01 0.438D+00 0.518D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=5.73D-02 DE=-2.76D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 6.38D-04 CP: 9.75D-01 8.99D-01 4.06D-01 5.13D-01 8.47D-01 CP: 4.93D-01 E= -4325.52504939682 Delta-E= -0.025870891110 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.52504939682 IErMin= 7 ErrMin= 3.88D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 2.77D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.88D-02 Coeff-Com: 0.984D-02 0.733D-02-0.470D-03-0.321D-01 0.666D-01 0.233D+00 Coeff-Com: 0.716D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.946D-02 0.704D-02-0.451D-03-0.309D-01 0.640D-01 0.224D+00 Coeff: 0.727D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=1.00D-02 DE=-2.59D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 9.75D-01 8.95D-01 4.05D-01 4.99D-01 8.59D-01 CP: 6.01D-01 7.83D-01 E= -4325.52619396092 Delta-E= -0.001144564105 Rises=F Damp=F DIIS: error= 3.31D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.52619396092 IErMin= 8 ErrMin= 3.31D-03 ErrMax= 3.31D-03 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: 0.797D-02-0.107D-01 0.293D-02-0.165D-01 0.720D-02 0.826D-01 Coeff-Com: 0.443D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.235D+00 0.765D+00 Coeff: 0.771D-02-0.103D-01 0.283D-02-0.159D-01 0.696D-02 0.799D-01 Coeff: 0.436D+00 0.493D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=6.96D-03 DE=-1.14D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 9.76D-01 8.77D-01 4.00D-01 4.90D-01 8.53D-01 CP: 6.06D-01 9.10D-01 5.70D-01 E= -4325.52652567446 Delta-E= -0.000331713534 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.52652567446 IErMin= 9 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 4.19D-04 BMatP= 5.65D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: -0.195D-02 0.277D-02 0.679D-03-0.248D-02 0.236D-01 0.218D-01 Coeff-Com: 0.122D+00 0.291D+00 0.542D+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 0.338D+00 0.662D+00 Coeff: -0.190D-02 0.269D-02 0.661D-03-0.242D-02 0.229D-01 0.213D-01 Coeff: 0.119D+00 0.292D+00 0.546D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=2.71D-03 DE=-3.32D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.72D-05 CP: 9.75D-01 8.91D-01 4.05D-01 4.95D-01 8.61D-01 CP: 5.98D-01 8.70D-01 6.31D-01 5.87D-01 E= -4325.52680602103 Delta-E= -0.000280346572 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.52680602103 IErMin=10 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 4.19D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.459D-03 0.265D-03 0.736D-04-0.154D-03 0.124D-02-0.248D-02 Coeff-Com: 0.963D-02 0.717D-01 0.137D+00 0.783D+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: -0.458D-03 0.265D-03 0.735D-04-0.153D-03 0.124D-02-0.247D-02 Coeff: 0.960D-02 0.715D-01 0.137D+00 0.784D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=4.19D-04 DE=-2.80D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.61D-01 CP: 5.99D-01 8.80D-01 6.67D-01 6.36D-01 1.13D+00 E= -4325.52681018478 Delta-E= -0.000004163749 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.52681018478 IErMin=11 ErrMin= 6.21D-05 ErrMax= 6.21D-05 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.329D-03 0.366D-04-0.504D-04-0.299D-02-0.373D-02 Coeff-Com: -0.646D-02 0.370D-02 0.184D-02 0.325D+00 0.683D+00 Coeff: 0.138D-03-0.329D-03 0.366D-04-0.504D-04-0.299D-02-0.373D-02 Coeff: -0.646D-02 0.370D-02 0.184D-02 0.325D+00 0.683D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.15D-04 DE=-4.16D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.93D-06 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.61D-01 CP: 6.00D-01 8.86D-01 6.77D-01 6.47D-01 1.30D+00 CP: 1.03D+00 E= -4325.52681133371 Delta-E= -0.000001148934 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.52681133371 IErMin=12 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-05 0.112D-03-0.812D-06-0.273D-04 0.129D-02 0.146D-02 Coeff-Com: -0.152D-03-0.871D-02-0.136D-01-0.169D+00-0.117D+00 0.131D+01 Coeff: -0.900D-05 0.112D-03-0.812D-06-0.273D-04 0.129D-02 0.146D-02 Coeff: -0.152D-03-0.871D-02-0.136D-01-0.169D+00-0.117D+00 0.131D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.24D-04 DE=-1.15D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.95D-06 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.84D-01 6.61D-01 1.45D+00 CP: 1.44D+00 1.81D+00 E= -4325.52681186776 Delta-E= -0.000000534049 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.52681186776 IErMin=13 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 4.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.814D-04-0.610D-05-0.182D-05 0.161D-02 0.190D-02 Coeff-Com: 0.264D-02-0.357D-02-0.556D-02-0.185D+00-0.283D+00 0.635D+00 Coeff-Com: 0.837D+00 Coeff: -0.192D-04 0.814D-04-0.610D-05-0.182D-05 0.161D-02 0.190D-02 Coeff: 0.264D-02-0.357D-02-0.556D-02-0.185D+00-0.283D+00 0.635D+00 Coeff: 0.837D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=1.50D-04 DE=-5.34D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.87D-01 6.69D-01 1.53D+00 CP: 1.67D+00 2.44D+00 1.42D+00 E= -4325.52681206641 Delta-E= -0.000000198649 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.52681206641 IErMin=14 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-05-0.425D-04 0.370D-05 0.224D-05 0.143D-03 0.331D-03 Coeff-Com: 0.255D-02 0.546D-02 0.733D-02 0.129D-01-0.745D-01-0.366D+00 Coeff-Com: 0.298D+00 0.111D+01 Coeff: 0.266D-05-0.425D-04 0.370D-05 0.224D-05 0.143D-03 0.331D-03 Coeff: 0.255D-02 0.546D-02 0.733D-02 0.129D-01-0.745D-01-0.366D+00 Coeff: 0.298D+00 0.111D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=7.07D-06 MaxDP=1.29D-04 DE=-1.99D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.89D-01 6.73D-01 1.58D+00 CP: 1.84D+00 2.96D+00 2.14D+00 1.59D+00 E= -4325.52681215063 Delta-E= -0.000000084218 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.52681215063 IErMin=15 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04 0.206D-04-0.481D-05 0.126D-05-0.331D-03-0.283D-03 Coeff-Com: -0.175D-03 0.147D-02 0.159D-02 0.536D-01 0.575D-01-0.249D+00 Coeff-Com: -0.921D-01 0.220D+00 0.101D+01 Coeff: -0.147D-04 0.206D-04-0.481D-05 0.126D-05-0.331D-03-0.283D-03 Coeff: -0.175D-03 0.147D-02 0.159D-02 0.536D-01 0.575D-01-0.249D+00 Coeff: -0.921D-01 0.220D+00 0.101D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.76D-05 DE=-8.42D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 9.02D-07 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.88D-01 6.72D-01 1.59D+00 CP: 1.88D+00 3.00D+00 2.45D+00 1.99D+00 1.65D+00 E= -4325.52681216832 Delta-E= -0.000000017689 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.52681216832 IErMin=16 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 4.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-05-0.493D-06-0.849D-06 0.794D-05-0.200D-03-0.299D-03 Coeff-Com: -0.122D-02-0.182D-02-0.146D-02 0.448D-02 0.345D-01 0.746D-01 Coeff-Com: -0.116D+00-0.308D+00 0.280D+00 0.104D+01 Coeff: 0.327D-05-0.493D-06-0.849D-06 0.794D-05-0.200D-03-0.299D-03 Coeff: -0.122D-02-0.182D-02-0.146D-02 0.448D-02 0.345D-01 0.746D-01 Coeff: -0.116D+00-0.308D+00 0.280D+00 0.104D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=3.62D-05 DE=-1.77D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.88D-01 6.72D-01 1.59D+00 CP: 1.88D+00 3.00D+00 2.59D+00 2.24D+00 2.33D+00 CP: 1.50D+00 E= -4325.52681217618 Delta-E= -0.000000007865 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.52681217618 IErMin=17 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-05-0.897D-05 0.910D-07 0.437D-05 0.459D-04-0.115D-04 Coeff-Com: -0.329D-03-0.131D-02-0.175D-02-0.197D-01-0.125D-01 0.111D+00 Coeff-Com: 0.122D-01-0.125D+00-0.423D+00 0.137D+00 0.132D+01 Coeff: 0.689D-05-0.897D-05 0.910D-07 0.437D-05 0.459D-04-0.115D-04 Coeff: -0.329D-03-0.131D-02-0.175D-02-0.197D-01-0.125D-01 0.111D+00 Coeff: 0.122D-01-0.125D+00-0.423D+00 0.137D+00 0.132D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=3.24D-05 DE=-7.87D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.88D-01 6.72D-01 1.59D+00 CP: 1.89D+00 3.00D+00 2.69D+00 2.44D+00 2.93D+00 CP: 1.98D+00 1.81D+00 E= -4325.52681217875 Delta-E= -0.000000002570 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.52681217875 IErMin=18 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 7.93D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-06 0.365D-05-0.579D-06 0.106D-06 0.466D-04 0.550D-04 Coeff-Com: 0.139D-03-0.290D-04-0.284D-03-0.438D-02-0.734D-02 0.123D-01 Coeff-Com: 0.201D-01 0.122D-01-0.158D+00-0.164D+00 0.444D+00 0.845D+00 Coeff: -0.713D-06 0.365D-05-0.579D-06 0.106D-06 0.466D-04 0.550D-04 Coeff: 0.139D-03-0.290D-04-0.284D-03-0.438D-02-0.734D-02 0.123D-01 Coeff: 0.201D-01 0.122D-01-0.158D+00-0.164D+00 0.444D+00 0.845D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.07D-05 DE=-2.57D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 9.75D-01 8.90D-01 4.05D-01 4.94D-01 8.60D-01 CP: 6.01D-01 8.87D-01 6.88D-01 6.72D-01 1.59D+00 CP: 1.89D+00 3.00D+00 2.71D+00 2.48D+00 3.00D+00 CP: 2.13D+00 2.16D+00 1.27D+00 E= -4325.52681217909 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.52681217909 IErMin=19 ErrMin= 8.12D-07 ErrMax= 8.12D-07 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 7.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-06-0.157D-05 0.538D-06-0.739D-06-0.511D-06 0.122D-04 Coeff-Com: 0.109D-03 0.310D-03 0.504D-03 0.203D-02-0.776D-03-0.166D-01 Coeff-Com: 0.307D-02 0.226D-01 0.436D-01-0.455D-01-0.127D+00 0.132D+00 Coeff-Com: 0.986D+00 Coeff: 0.345D-06-0.157D-05 0.538D-06-0.739D-06-0.511D-06 0.122D-04 Coeff: 0.109D-03 0.310D-03 0.504D-03 0.203D-02-0.776D-03-0.166D-01 Coeff: 0.307D-02 0.226D-01 0.436D-01-0.455D-01-0.127D+00 0.132D+00 Coeff: 0.986D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.78D-06 DE=-3.35D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.52681217929 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 6.28D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.52681217929 IErMin=20 ErrMin= 6.28D-07 ErrMax= 6.28D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-06 0.279D-06-0.136D-06-0.371D-06-0.883D-05-0.154D-04 Coeff-Com: -0.107D-03-0.170D-03-0.244D-03 0.596D-03 0.325D-02 0.423D-02 Coeff-Com: -0.822D-02-0.177D-01 0.467D-01 0.955D-01-0.166D+00-0.505D+00 Coeff-Com: -0.139D-01 0.156D+01 Coeff: -0.353D-06 0.279D-06-0.136D-06-0.371D-06-0.883D-05-0.154D-04 Coeff: -0.107D-03-0.170D-03-0.244D-03 0.596D-03 0.325D-02 0.423D-02 Coeff: -0.822D-02-0.177D-01 0.467D-01 0.955D-01-0.166D+00-0.505D+00 Coeff: -0.139D-01 0.156D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=4.64D-06 DE=-2.03D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 E= -4325.52681217937 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.52681217937 IErMin=20 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-06-0.795D-07 0.736D-07 0.271D-06-0.704D-05-0.338D-04 Coeff-Com: -0.817D-04-0.969D-04-0.918D-03 0.854D-04 0.690D-02-0.273D-02 Coeff-Com: -0.839D-02-0.711D-02 0.222D-01 0.203D-01-0.753D-01-0.355D+00 Coeff-Com: 0.211D+00 0.119D+01 Coeff: 0.104D-06-0.795D-07 0.736D-07 0.271D-06-0.704D-05-0.338D-04 Coeff: -0.817D-04-0.969D-04-0.918D-03 0.854D-04 0.690D-02-0.273D-02 Coeff: -0.839D-02-0.711D-02 0.222D-01 0.203D-01-0.753D-01-0.355D+00 Coeff: 0.211D+00 0.119D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.04D-06 DE=-8.46D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 3.53D-08 CP: 1.00D+00 1.41D+00 E= -4325.52681217939 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4325.52681217939 IErMin=20 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 6.87D-14 BMatP= 8.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-08 0.651D-07 0.272D-06 0.137D-06 0.431D-05 0.115D-05 Coeff-Com: 0.192D-05-0.137D-03-0.129D-03 0.559D-03 0.123D-03-0.434D-03 Coeff-Com: -0.368D-02-0.320D-02 0.172D-01 0.243D-01-0.559D-01-0.915D-01 Coeff-Com: 0.161D+00 0.952D+00 Coeff: 0.127D-08 0.651D-07 0.272D-06 0.137D-06 0.431D-05 0.115D-05 Coeff: 0.192D-05-0.137D-03-0.129D-03 0.559D-03 0.123D-03-0.434D-03 Coeff: -0.368D-02-0.320D-02 0.172D-01 0.243D-01-0.559D-01-0.915D-01 Coeff: 0.161D+00 0.952D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.14D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 5.63D-09 CP: 1.00D+00 1.46D+00 1.10D+00 E= -4325.52681217939 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 23 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4325.52681217939 IErMin=20 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 2.86D-14 BMatP= 6.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-08-0.243D-06 0.597D-06 0.428D-05 0.969D-05 0.104D-04 Coeff-Com: 0.868D-04-0.147D-04-0.692D-03 0.313D-03 0.841D-03-0.530D-05 Coeff-Com: -0.310D-02 0.174D-02 0.140D-01 0.285D-01-0.573D-01-0.709D-01 Coeff-Com: 0.266D+00 0.820D+00 Coeff: -0.620D-08-0.243D-06 0.597D-06 0.428D-05 0.969D-05 0.104D-04 Coeff: 0.868D-04-0.147D-04-0.692D-03 0.313D-03 0.841D-03-0.530D-05 Coeff: -0.310D-02 0.174D-02 0.140D-01 0.285D-01-0.573D-01-0.709D-01 Coeff: 0.266D+00 0.820D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=4.50D-08 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.52681218 A.U. after 23 cycles Convg = 0.3530D-08 -V/T = 2.0035 KE= 4.310461249261D+03 PE=-1.336485087789D+04 EE= 3.203711937249D+03 Leave Link 502 at Sat Feb 6 19:29:44 2010, MaxMem= 33554432 cpu: 54.6 (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 -- -297.93480-100.75338-100.74399-100.74181-100.62199 Alpha occ. eigenvalues -- -100.61641-100.61117 -35.56775 -30.92948 -30.92719 Alpha occ. eigenvalues -- -30.89583 -10.18776 -10.13937 -9.32188 -9.31240 Alpha occ. eigenvalues -- -9.31050 -9.18798 -9.18181 -9.17745 -7.09607 Alpha occ. eigenvalues -- -7.08625 -7.08423 -7.08273 -7.08241 -7.07315 Alpha occ. eigenvalues -- -7.07283 -7.07156 -7.07089 -6.95744 -6.95215 Alpha occ. eigenvalues -- -6.95135 -6.95077 -6.94721 -6.94535 -6.94393 Alpha occ. eigenvalues -- -6.94053 -6.94009 -3.92503 -2.51092 -2.50811 Alpha occ. eigenvalues -- -2.45080 -0.84049 -0.78643 -0.75622 -0.62936 Alpha occ. eigenvalues -- -0.62218 -0.60971 -0.59863 -0.48759 -0.41165 Alpha occ. eigenvalues -- -0.38032 -0.34093 -0.33847 -0.27454 -0.25338 Alpha occ. eigenvalues -- -0.24980 -0.24664 -0.21827 -0.21729 -0.19226 Alpha occ. eigenvalues -- -0.18673 -0.17606 -0.16254 -0.15270 -0.14996 Alpha occ. eigenvalues -- -0.12881 -0.12509 -0.11872 -0.10513 -0.10148 Alpha occ. eigenvalues -- -0.09777 -0.09502 Alpha virt. eigenvalues -- 0.03043 0.03276 0.06652 0.09281 0.15348 Alpha virt. eigenvalues -- 0.16520 0.17499 0.21103 0.21691 0.25415 Alpha virt. eigenvalues -- 0.26613 0.32096 0.33650 0.38494 0.40636 Alpha virt. eigenvalues -- 0.59426 0.59870 0.62736 0.62832 0.64460 Alpha virt. eigenvalues -- 0.66943 0.68543 0.71184 0.71544 0.73211 Alpha virt. eigenvalues -- 0.76170 0.77159 0.78466 0.79688 0.80390 Alpha virt. eigenvalues -- 0.82801 0.83285 0.84594 0.87685 0.89100 Alpha virt. eigenvalues -- 0.90738 0.92274 0.94348 0.96372 0.98672 Alpha virt. eigenvalues -- 0.99230 1.02289 1.05657 1.13051 1.17433 Alpha virt. eigenvalues -- 1.39518 1.76450 1.79216 1.97727 3.17688 Alpha virt. eigenvalues -- 3.20702 3.27454 3.30329 3.32164 23.19244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156734 0.141735 0.150510 0.138991 0.035679 0.004246 2 Cl 0.141735 17.344914 -0.038481 -0.038509 0.000265 0.000315 3 Cl 0.150510 -0.038481 17.533551 0.001984 -0.011438 -0.011144 4 Cl 0.138991 -0.038509 0.001984 17.443967 -0.010867 -0.016129 5 C 0.035679 0.000265 -0.011438 -0.010867 6.036050 0.076353 6 C 0.004246 0.000315 -0.011144 -0.016129 0.076353 6.395015 7 Cl -0.045976 -0.000103 -0.000011 -0.049769 -0.056767 0.142814 8 Cl -0.049563 -0.000126 -0.092935 0.000298 -0.088687 0.152021 9 Cl -0.040562 -0.000098 -0.067905 0.000543 0.181415 -0.072777 10 H -0.018837 -0.000015 0.000018 0.007402 0.339441 -0.035053 7 8 9 10 1 Ni -0.045976 -0.049563 -0.040562 -0.018837 2 Cl -0.000103 -0.000126 -0.000098 -0.000015 3 Cl -0.000011 -0.092935 -0.067905 0.000018 4 Cl -0.049769 0.000298 0.000543 0.007402 5 C -0.056767 -0.088687 0.181415 0.339441 6 C 0.142814 0.152021 -0.072777 -0.035053 7 Cl 16.815630 -0.046854 0.001103 0.005204 8 Cl -0.046854 16.888445 0.008176 0.001677 9 Cl 0.001103 0.008176 16.832747 -0.025294 10 H 0.005204 0.001677 -0.025294 0.408366 Mulliken atomic charges: 1 1 Ni 0.527042 2 Cl -0.409896 3 Cl -0.464150 4 Cl -0.477911 5 C -0.501443 6 C -0.635661 7 Cl 0.234729 8 Cl 0.227548 9 Cl 0.182652 10 H 0.317090 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.527042 2 Cl -0.409896 3 Cl -0.464150 4 Cl -0.477911 5 C -0.184353 6 C -0.635661 7 Cl 0.234729 8 Cl 0.227548 9 Cl 0.182652 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 4226.4064 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7239 Y= 4.0582 Z= 0.5237 Tot= 7.0361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.7560 YY= -119.9841 ZZ= -106.9806 XY= -1.8929 XZ= 0.3624 YZ= 2.0067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1824 YY= 1.5894 ZZ= 14.5929 XY= -1.8929 XZ= 0.3624 YZ= 2.0067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 462.4641 YYY= -307.8924 ZZZ= 55.7924 XYY= 149.2273 XXY= -102.6293 XXZ= 14.9606 XZZ= 131.0058 YZZ= -106.1471 YYZ= 23.7568 XYZ= 1.1561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2659.8222 YYYY= -2467.8518 ZZZZ= -759.3477 XXXY= 449.8652 XXXZ= 42.6015 YYYX= 479.6839 YYYZ= 153.1597 ZZZX= 38.7176 ZZZY= 142.0757 XXYY= -827.1105 XXZZ= -520.3037 YYZZ= -534.3348 XXYZ= 39.5101 YYXZ= 18.3925 ZZXY= 163.7243 N-N= 1.525150879205D+03 E-N=-1.336485088146D+04 KE= 4.310461249261D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:29:44 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 19:29:45 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 19:29:45 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 19:29:51 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.25195395D+00 1.59662964D+00 2.06024309D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003182135 0.027555778 0.003511884 2 17 0.000308888 0.012301259 -0.000046269 3 17 -0.005044802 -0.032956090 0.002980755 4 17 -0.000675185 -0.005656845 0.011588315 5 6 0.014189636 -0.044728666 -0.098585196 6 6 -0.012469186 -0.046970236 0.103420742 7 17 0.004539487 0.023972833 -0.016891764 8 17 -0.004239012 0.034594979 -0.037419510 9 17 -0.004618111 0.027442656 0.026840050 10 1 0.004826151 0.004444333 0.004600993 ------------------------------------------------------------------- Cartesian Forces: Max 0.103420742 RMS 0.032789033 Leave Link 716 at Sat Feb 6 19:29:51 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067363667 RMS 0.026076593 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 = .26077D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00936 0.01318 0.01484 0.03049 0.03932 Eigenvalues --- 0.05189 0.06029 0.06941 0.08149 0.10559 Eigenvalues --- 0.11303 0.11303 0.11303 0.13507 0.14966 Eigenvalues --- 0.22011 0.23139 0.24883 0.25000 0.29539 Eigenvalues --- 0.29539 0.29539 0.32068 0.372301000.00000 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=-1.08981052D-01 EMin= 9.36076932D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.09263796 RMS(Int)= 0.00402451 Iteration 2 RMS(Cart)= 0.00400402 RMS(Int)= 0.00121804 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00121802 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01230 0.00000 -0.02485 -0.02485 4.28372 R2 4.30858 0.00505 0.00000 0.01020 0.01020 4.31877 R3 4.30858 -0.00069 0.00000 -0.00140 -0.00140 4.30717 R4 4.57414 -0.02258 0.00000 -0.04528 -0.04466 4.52947 R5 4.55953 0.02202 0.00000 0.05232 0.05159 4.61112 R6 2.83459 -0.05923 0.00000 -0.06688 -0.06668 2.76791 R7 3.32592 0.01699 0.00000 0.01885 0.01885 3.34476 R8 2.02201 0.00650 0.00000 0.00606 0.00606 2.02806 R9 3.32592 0.01322 0.00000 0.01466 0.01466 3.34058 R10 3.32592 0.01957 0.00000 0.02171 0.02171 3.34763 A1 1.57080 -0.04581 0.00000 -0.05700 -0.05731 1.51349 A2 1.57080 -0.00622 0.00000 -0.01414 -0.01391 1.55689 A3 2.81614 0.00638 0.00000 0.00767 0.00784 2.82398 A4 2.83584 0.00702 0.00000 0.00782 0.00765 2.84350 A5 1.57524 0.04823 0.00000 0.06131 0.06153 1.63677 A6 1.57683 0.04736 0.00000 0.06438 0.06484 1.64167 A7 1.56635 -0.00413 0.00000 -0.01309 -0.01255 1.55381 A8 1.56476 0.00714 0.00000 0.02152 0.02083 1.58559 A9 1.71712 0.04272 0.00000 0.07205 0.07112 1.78824 A10 1.74051 -0.02586 0.00000 -0.02054 -0.02146 1.71905 A11 2.08333 0.02273 0.00000 0.03491 0.03116 2.11449 A12 2.10482 -0.00895 0.00000 -0.00975 -0.00996 2.09486 A13 2.09503 -0.01378 0.00000 -0.02516 -0.02547 2.06956 A14 1.74777 0.00107 0.00000 0.03796 0.03638 1.78416 A15 1.69104 0.06736 0.00000 0.11137 0.11075 1.80179 A16 2.15154 -0.00950 0.00000 -0.01391 -0.01460 2.13694 A17 2.00645 0.04023 0.00000 0.05968 0.05798 2.06443 A18 2.12520 -0.03073 0.00000 -0.04577 -0.05076 2.07444 D1 -1.09501 -0.00323 0.00000 -0.01407 -0.01292 -1.10793 D2 1.04454 -0.01239 0.00000 -0.02498 -0.02507 1.01947 D3 0.48896 -0.00330 0.00000 -0.01034 -0.00891 0.48004 D4 2.62851 -0.01246 0.00000 -0.02125 -0.02107 2.60744 D5 -2.65264 0.02874 0.00000 0.06926 0.07029 -2.58235 D6 -0.51308 0.01958 0.00000 0.05835 0.05813 -0.45495 D7 -0.99622 0.00482 0.00000 0.00579 0.00520 -0.99101 D8 1.16931 -0.00712 0.00000 0.00100 0.00274 1.17206 D9 -2.58614 0.00648 0.00000 -0.00931 -0.01124 -2.59737 D10 -0.42061 -0.00545 0.00000 -0.01410 -0.01370 -0.43430 D11 0.55546 0.00633 0.00000 0.02651 0.02513 0.58058 D12 2.72098 -0.00561 0.00000 0.02171 0.02267 2.74365 D13 3.14159 -0.05471 0.00000 -0.13251 -0.13297 3.00862 D14 0.00000 0.00492 0.00000 -0.00027 -0.00119 -0.00119 D15 0.00000 -0.01461 0.00000 -0.03298 -0.03236 -0.03236 D16 -3.14158 0.04502 0.00000 0.09926 0.09942 -3.04216 Item Value Threshold Converged? Maximum Force 0.067364 0.000450 NO RMS Force 0.026077 0.000300 NO Maximum Displacement 0.341995 0.001800 NO RMS Displacement 0.093928 0.001200 NO Predicted change in Energy=-4.279560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:51 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 -1.024416 0.155648 -0.001307 2 17 0 -1.000399 -2.111043 0.010611 3 17 0 -3.304048 0.000842 0.047118 4 17 0 1.253091 0.148546 0.087732 5 6 0 -1.005296 2.436887 0.734004 6 6 0 -1.024802 2.484462 -0.729809 7 17 0 0.453218 2.574868 -1.695340 8 17 0 -2.589212 2.654665 -1.543334 9 17 0 -2.501112 2.547729 1.673712 10 1 0 -0.069077 2.426527 1.258558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.266850 0.000000 3 Cl 2.285395 3.125410 0.000000 4 Cl 2.279258 3.192164 4.559713 0.000000 5 C 2.396893 4.605104 3.419121 3.279403 0.000000 6 C 2.440100 4.654834 3.459327 3.363581 1.464716 7 Cl 3.302389 5.194327 4.876353 3.115474 2.836902 8 Cl 3.327389 5.258426 3.175422 4.868706 2.782532 9 Cl 3.272365 5.169352 3.126843 4.729213 1.769973 10 H 2.767096 4.797319 4.220967 2.882387 1.073205 6 7 8 9 10 6 C 0.000000 7 Cl 1.767758 0.000000 8 Cl 1.771488 3.047270 0.000000 9 Cl 2.821420 4.480995 3.220029 0.000000 10 H 2.206892 3.003383 3.775411 2.470190 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6010455 0.4887264 0.3598555 Leave Link 202 at Sat Feb 6 19:29:51 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1501.0642270383 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 19:29:51 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:52 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 19:29:52 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= -4325.62954803815 Leave Link 401 at Sat Feb 6 19:29:53 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.54593551956 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.54593551956 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 1.81D-02 BMatP= 1.81D-02 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.09D-02 MaxDP=2.07D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 7.72D-03 CP: 1.00D+00 E= -4323.98698565442 Delta-E= 1.558949865133 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.51D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.54593551956 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 2.51D-01 EMaxC= 1.00D+00 BMatC= 2.58D+00 BMatP= 1.81D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D+00 0.746D-02 Coeff: 0.993D+00 0.746D-02 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=3.39D-02 DE= 1.56D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-03 CP: 9.99D-01 2.46D-02 E= -4325.55887250327 Delta-E= -1.571886848847 Rises=F Damp=F DIIS: error= 6.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.55887250327 IErMin= 3 ErrMin= 6.73D-03 ErrMax= 6.73D-03 EMaxC= 1.00D+00 BMatC= 1.60D-03 BMatP= 1.81D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01 0.206D-01 0.962D+00 Coeff: 0.174D-01 0.206D-01 0.962D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.99D-04 MaxDP=7.00D-03 DE=-1.57D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.44D-04 CP: 9.99D-01 4.26D-02 1.01D+00 E= -4325.55969896530 Delta-E= -0.000826462026 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.55969896530 IErMin= 4 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D+00 BMatC= 1.75D-04 BMatP= 1.60D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-02 0.774D-02 0.354D+00 0.644D+00 Coeff: -0.527D-02 0.774D-02 0.354D+00 0.644D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=5.26D-03 DE=-8.26D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 9.99D-01 4.98D-02 1.02D+00 7.27D-01 E= -4325.55980382679 Delta-E= -0.000104861492 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.55980382679 IErMin= 4 ErrMin= 1.14D-03 ErrMax= 1.35D-03 EMaxC= 1.00D+00 BMatC= 1.35D-04 BMatP= 1.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.156D-03 0.120D+00 0.381D+00 0.502D+00 Coeff: -0.303D-02 0.156D-03 0.120D+00 0.381D+00 0.502D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=2.97D-03 DE=-1.05D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 9.99D-01 4.75D-02 1.03D+00 8.27D-01 6.92D-01 E= -4325.55991441286 Delta-E= -0.000110586070 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.55991441286 IErMin= 6 ErrMin= 7.63D-04 ErrMax= 7.63D-04 EMaxC= 1.00D+00 BMatC= 2.61D-05 BMatP= 1.35D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02-0.427D-03 0.948D-01 0.221D+00 0.293D+00 0.393D+00 Coeff: -0.162D-02-0.427D-03 0.948D-01 0.221D+00 0.293D+00 0.393D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.83D-05 MaxDP=7.68D-04 DE=-1.11D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 9.99D-01 4.54D-02 1.03D+00 8.40D-01 6.84D-01 CP: 8.44D-01 E= -4325.55993571061 Delta-E= -0.000021297753 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.55993571061 IErMin= 7 ErrMin= 1.75D-04 ErrMax= 1.75D-04 EMaxC= 1.00D+00 BMatC= 1.25D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-04-0.187D-03-0.194D-02-0.483D-01-0.894D-01 0.763D-02 Coeff-Com: 0.113D+01 Coeff: -0.488D-04-0.187D-03-0.194D-02-0.483D-01-0.894D-01 0.763D-02 Coeff: 0.113D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=1.00D-03 DE=-2.13D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 9.99D-01 4.43D-02 1.03D+00 8.61D-01 7.22D-01 CP: 1.22D+00 1.95D+00 E= -4325.55994248371 Delta-E= -0.000006773095 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.55994248371 IErMin= 7 ErrMin= 1.75D-04 ErrMax= 1.80D-04 EMaxC= 1.00D+00 BMatC= 1.71D-06 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03 0.425D-04-0.218D-01-0.445D-01-0.558D-01 0.108D-01 Coeff-Com: 0.417D+00 0.694D+00 Coeff: 0.161D-03 0.425D-04-0.218D-01-0.445D-01-0.558D-01 0.108D-01 Coeff: 0.417D+00 0.694D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=5.63D-04 DE=-6.77D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.44D-06 CP: 9.99D-01 4.49D-02 1.03D+00 8.80D-01 7.56D-01 CP: 1.43D+00 2.30D+00 1.28D+00 E= -4325.55994650890 Delta-E= -0.000004025188 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.55994650890 IErMin= 9 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D+00 BMatC= 1.59D-07 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03 0.891D-04-0.102D-01-0.118D-01-0.129D-02-0.246D-02 Coeff-Com: -0.452D+00 0.146D+00 0.133D+01 Coeff: 0.311D-03 0.891D-04-0.102D-01-0.118D-01-0.129D-02-0.246D-02 Coeff: -0.452D+00 0.146D+00 0.133D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=1.07D-03 DE=-4.03D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 9.99D-01 4.49D-02 1.03D+00 9.02D-01 8.11D-01 CP: 1.76D+00 3.00D+00 2.37D+00 1.98D+00 E= -4325.55995013038 Delta-E= -0.000003621485 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.55995013038 IErMin=10 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D+00 BMatC= 1.29D-07 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03 0.258D-04 0.435D-02 0.164D-01 0.313D-01-0.948D-02 Coeff-Com: -0.568D+00-0.206D+00 0.101D+01 0.721D+00 Coeff: 0.138D-03 0.258D-04 0.435D-02 0.164D-01 0.313D-01-0.948D-02 Coeff: -0.568D+00-0.206D+00 0.101D+01 0.721D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=7.06D-04 DE=-3.62D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 9.99D-01 4.49D-02 1.03D+00 9.12D-01 8.33D-01 CP: 1.98D+00 3.00D+00 3.00D+00 2.79D+00 2.06D+00 E= -4325.55995134333 Delta-E= -0.000001212944 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.55995134333 IErMin=11 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D+00 BMatC= 4.23D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-04-0.510D-05 0.568D-02 0.105D-01 0.124D-01-0.160D-01 Coeff-Com: -0.162D+00-0.149D+00 0.154D+00 0.438D+00 0.707D+00 Coeff: -0.356D-04-0.510D-05 0.568D-02 0.105D-01 0.124D-01-0.160D-01 Coeff: -0.162D+00-0.149D+00 0.154D+00 0.438D+00 0.707D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.78D-04 DE=-1.21D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 9.99D-01 4.48D-02 1.03D+00 9.15D-01 8.41D-01 CP: 2.04D+00 3.00D+00 3.00D+00 3.00D+00 2.76D+00 CP: 1.32D+00 E= -4325.55995156702 Delta-E= -0.000000223695 Rises=F Damp=F DIIS: error= 9.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.55995156702 IErMin=12 ErrMin= 9.44D-06 ErrMax= 9.44D-06 EMaxC= 1.00D+00 BMatC= 5.20D-09 BMatP= 4.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04-0.107D-06 0.370D-03 0.140D-02 0.140D-03 0.389D-02 Coeff-Com: 0.710D-01 0.121D-01-0.176D+00-0.923D-01 0.107D+00 0.107D+01 Coeff: -0.564D-04-0.107D-06 0.370D-03 0.140D-02 0.140D-03 0.389D-02 Coeff: 0.710D-01 0.121D-01-0.176D+00-0.923D-01 0.107D+00 0.107D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.24D-06 MaxDP=1.30D-04 DE=-2.24D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.46D+00 1.50D+00 E= -4325.55995161710 Delta-E= -0.000000050081 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.55995161710 IErMin=13 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D+00 BMatC= 1.13D-09 BMatP= 5.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-07 0.517D-07-0.155D-02-0.233D-02-0.313D-02 0.744D-02 Coeff-Com: 0.626D-01 0.453D-01-0.927D-01-0.152D+00-0.182D+00 0.374D+00 Coeff-Com: 0.945D+00 Coeff: 0.747D-07 0.517D-07-0.155D-02-0.233D-02-0.313D-02 0.744D-02 Coeff: 0.626D-01 0.453D-01-0.927D-01-0.152D+00-0.182D+00 0.374D+00 Coeff: 0.945D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=5.38D-05 DE=-5.01D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 8.67D-07 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.50D+00 1.76D+00 1.54D+00 E= -4325.55995162731 Delta-E= -0.000000010209 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.55995162731 IErMin=14 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D+00 BMatC= 4.11D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04-0.552D-06-0.441D-03-0.307D-03 0.431D-03 0.223D-02 Coeff-Com: -0.792D-02 0.481D-02 0.274D-01-0.155D-01-0.828D-01-0.144D+00 Coeff-Com: 0.337D+00 0.879D+00 Coeff: 0.106D-04-0.552D-06-0.441D-03-0.307D-03 0.431D-03 0.223D-02 Coeff: -0.792D-02 0.481D-02 0.274D-01-0.155D-01-0.828D-01-0.144D+00 Coeff: 0.337D+00 0.879D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=1.54D-05 DE=-1.02D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.98D-07 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.51D+00 1.84D+00 1.74D+00 1.27D+00 E= -4325.55995162909 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.55995162909 IErMin=15 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D+00 BMatC= 7.90D-11 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-05-0.237D-07 0.221D-03 0.338D-03 0.551D-03-0.215D-02 Coeff-Com: -0.122D-01-0.681D-02 0.218D-01 0.271D-01 0.185D-01-0.845D-01 Coeff-Com: -0.133D+00 0.112D+00 0.106D+01 Coeff: 0.159D-05-0.237D-07 0.221D-03 0.338D-03 0.551D-03-0.215D-02 Coeff: -0.122D-01-0.681D-02 0.218D-01 0.271D-01 0.185D-01-0.845D-01 Coeff: -0.133D+00 0.112D+00 0.106D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=4.26D-07 MaxDP=8.68D-06 DE=-1.78D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.52D+00 1.85D+00 1.80D+00 1.44D+00 1.58D+00 E= -4325.55995162956 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.55995162956 IErMin=16 ErrMin= 6.06D-07 ErrMax= 6.06D-07 EMaxC= 1.00D+00 BMatC= 2.95D-11 BMatP= 7.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-05 0.135D-06 0.217D-03 0.200D-03 0.979D-04-0.182D-02 Coeff-Com: -0.424D-02-0.404D-02 0.505D-02 0.171D-01 0.272D-01-0.147D-01 Coeff-Com: -0.142D+00-0.129D+00 0.537D+00 0.710D+00 Coeff: -0.133D-05 0.135D-06 0.217D-03 0.200D-03 0.979D-04-0.182D-02 Coeff: -0.424D-02-0.404D-02 0.505D-02 0.171D-01 0.272D-01-0.147D-01 Coeff: -0.142D+00-0.129D+00 0.537D+00 0.710D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=4.61D-06 DE=-4.61D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.52D+00 1.85D+00 1.82D+00 1.50D+00 1.88D+00 CP: 1.32D+00 E= -4325.55995162967 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.55995162967 IErMin=17 ErrMin= 3.95D-07 ErrMax= 3.95D-07 EMaxC= 1.00D+00 BMatC= 3.85D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-06 0.653D-07-0.916D-04-0.111D-03-0.159D-03 0.975D-03 Coeff-Com: 0.453D-02 0.267D-02-0.848D-02-0.114D-01-0.622D-02 0.304D-01 Coeff-Com: 0.567D-01-0.355D-01-0.383D+00-0.682D-01 0.142D+01 Coeff: -0.491D-06 0.653D-07-0.916D-04-0.111D-03-0.159D-03 0.975D-03 Coeff: 0.453D-02 0.267D-02-0.848D-02-0.114D-01-0.622D-02 0.304D-01 Coeff: 0.567D-01-0.355D-01-0.383D+00-0.682D-01 0.142D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=4.88D-06 DE=-1.18D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 4.76D-08 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.52D+00 1.86D+00 1.83D+00 1.54D+00 2.11D+00 CP: 1.81D+00 2.01D+00 E= -4325.55995162976 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.55995162976 IErMin=18 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D+00 BMatC= 1.29D-12 BMatP= 3.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-06-0.602D-07-0.607D-04-0.722D-04-0.528D-04 0.473D-03 Coeff-Com: 0.158D-02 0.767D-03-0.178D-02-0.462D-02-0.615D-02 0.547D-02 Coeff-Com: 0.359D-01 0.216D-01-0.127D+00-0.162D+00-0.252D-01 0.126D+01 Coeff: 0.193D-06-0.602D-07-0.607D-04-0.722D-04-0.528D-04 0.473D-03 Coeff: 0.158D-02 0.767D-03-0.178D-02-0.462D-02-0.615D-02 0.547D-02 Coeff: 0.359D-01 0.216D-01-0.127D+00-0.162D+00-0.252D-01 0.126D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.71D-08 MaxDP=2.55D-06 DE=-8.28D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 9.99D-01 4.49D-02 1.03D+00 9.14D-01 8.41D-01 CP: 2.06D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.52D+00 1.86D+00 1.83D+00 1.55D+00 2.21D+00 CP: 2.05D+00 2.67D+00 1.60D+00 E= -4325.55995162978 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.55995162978 IErMin=19 ErrMin= 5.16D-08 ErrMax= 5.16D-08 EMaxC= 1.00D+00 BMatC= 2.39D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-06-0.474D-07-0.999D-05-0.154D-04-0.253D-05 0.206D-04 Coeff-Com: -0.186D-03-0.122D-03 0.881D-03 0.362D-03-0.177D-02-0.380D-02 Coeff-Com: 0.343D-02 0.182D-01 0.320D-01-0.611D-01-0.348D+00 0.580D+00 Coeff-Com: 0.780D+00 Coeff: 0.247D-06-0.474D-07-0.999D-05-0.154D-04-0.253D-05 0.206D-04 Coeff: -0.186D-03-0.122D-03 0.881D-03 0.362D-03-0.177D-02-0.380D-02 Coeff: 0.343D-02 0.182D-01 0.320D-01-0.611D-01-0.348D+00 0.580D+00 Coeff: 0.780D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=8.86D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.55995162970 Delta-E= 0.000000000072 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4325.55995162978 IErMin=20 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D+00 BMatC= 1.09D-13 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-08-0.119D-07 0.931D-05 0.285D-05-0.796D-05-0.861D-04 Coeff-Com: -0.265D-03-0.550D-04 0.343D-03 0.981D-03 0.641D-03-0.172D-02 Coeff-Com: -0.685D-02 0.808D-03 0.351D-01 0.146D-01-0.857D-01-0.817D-01 Coeff-Com: 0.162D+00 0.962D+00 Coeff: 0.725D-08-0.119D-07 0.931D-05 0.285D-05-0.796D-05-0.861D-04 Coeff: -0.265D-03-0.550D-04 0.343D-03 0.981D-03 0.641D-03-0.172D-02 Coeff: -0.685D-02 0.808D-03 0.351D-01 0.146D-01-0.857D-01-0.817D-01 Coeff: 0.162D+00 0.962D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.31D-07 DE= 7.19D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 7.51D-09 CP: 1.00D+00 E= -4325.55995162971 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.56D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4325.55995162978 IErMin=20 ErrMin= 7.56D-09 ErrMax= 7.56D-09 EMaxC= 1.00D+00 BMatC= 3.71D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.26D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.26D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.08D-15 Inversion failed. Reducing to 17 matrices. Coeff-Com: -0.103D-05-0.458D-05 0.499D-05 0.541D-04-0.718D-04-0.352D-05 Coeff-Com: -0.300D-04 0.170D-03-0.158D-03 0.111D-03-0.429D-03 0.224D-02 Coeff-Com: 0.102D-01-0.351D-01-0.323D-01 0.142D+00 0.914D+00 Coeff: -0.103D-05-0.458D-05 0.499D-05 0.541D-04-0.718D-04-0.352D-05 Coeff: -0.300D-04 0.170D-03-0.158D-03 0.111D-03-0.429D-03 0.224D-02 Coeff: 0.102D-01-0.351D-01-0.323D-01 0.142D+00 0.914D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.71D-09 MaxDP=2.18D-08 DE=-1.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.55995163 A.U. after 21 cycles Convg = 0.1707D-08 -V/T = 2.0035 KE= 4.310359829613D+03 PE=-1.331638211446D+04 EE= 3.179398106184D+03 Leave Link 502 at Sat Feb 6 19:30:42 2010, MaxMem= 33554432 cpu: 49.0 (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 19:30:42 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 19:30:42 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 19:30:49 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28914045D+00 1.64919666D+00 1.13433953D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001482787 0.032351943 0.000740075 2 17 0.002903575 0.008232720 -0.000204201 3 17 0.002920865 -0.002798843 -0.001275609 4 17 -0.002068441 0.000472037 0.007361507 5 6 0.010430107 -0.041878388 -0.081010240 6 6 -0.011489660 -0.046614641 0.084939523 7 17 0.006858624 0.015762815 -0.011584327 8 17 -0.006177777 0.014616052 -0.017023937 9 17 -0.005275041 0.016475005 0.014624069 10 1 0.003380533 0.003381301 0.003433141 ------------------------------------------------------------------- Cartesian Forces: Max 0.084939523 RMS 0.026246466 Leave Link 716 at Sat Feb 6 19:30:49 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 0.053623673 RMS 0.013519113 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 = .13519D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.31D-02 DEPred=-4.28D-02 R= 7.74D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9904D-01 Trust test= 7.74D-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)= 0.17125944 RMS(Int)= 0.01714459 Iteration 2 RMS(Cart)= 0.02073453 RMS(Int)= 0.00663877 Iteration 3 RMS(Cart)= 0.00044615 RMS(Int)= 0.00663211 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00663211 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00663211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28372 -0.00820 -0.04970 0.00000 -0.04970 4.23402 R2 4.31877 -0.00275 0.02039 0.00000 0.02039 4.33916 R3 4.30717 -0.00178 -0.00280 0.00000 -0.00280 4.30437 R4 4.52947 -0.02779 -0.08933 0.00000 -0.08487 4.44460 R5 4.61112 -0.01232 0.10319 0.00000 0.09763 4.70875 R6 2.76791 -0.05362 -0.13335 0.00000 -0.13094 2.63697 R7 3.34476 0.01326 0.03769 0.00000 0.03769 3.38246 R8 2.02806 0.00459 0.01211 0.00000 0.01211 2.04018 R9 3.34058 0.01287 0.02932 0.00000 0.02932 3.36990 R10 3.34763 0.01468 0.04342 0.00000 0.04342 3.39104 A1 1.51349 -0.00452 -0.11461 0.00000 -0.11642 1.39707 A2 1.55689 0.00098 -0.02782 0.00000 -0.02603 1.53086 A3 2.82398 0.00391 0.01567 0.00000 0.01731 2.84129 A4 2.84350 0.00559 0.01531 0.00000 0.01328 2.85677 A5 1.63677 0.00730 0.12306 0.00000 0.12458 1.76135 A6 1.64167 0.00400 0.12968 0.00000 0.13243 1.77410 A7 1.55381 -0.00577 -0.02509 0.00000 -0.02177 1.53204 A8 1.58559 0.00120 0.04166 0.00000 0.03736 1.62295 A9 1.78824 0.01769 0.14224 0.00000 0.13691 1.92515 A10 1.71905 -0.00805 -0.04292 0.00000 -0.04774 1.67132 A11 2.11449 0.00386 0.06231 0.00000 0.03837 2.15286 A12 2.09486 0.00048 -0.01992 0.00000 -0.02073 2.07413 A13 2.06956 -0.00625 -0.05094 0.00000 -0.05145 2.01811 A14 1.78416 0.00361 0.07276 0.00000 0.06310 1.84725 A15 1.80179 0.02479 0.22150 0.00000 0.21550 2.01729 A16 2.13694 -0.00389 -0.02920 0.00000 -0.03143 2.10551 A17 2.06443 0.01538 0.11596 0.00000 0.10533 2.16976 A18 2.07444 -0.01462 -0.10151 0.00000 -0.12521 1.94923 D1 -1.10793 -0.00319 -0.02584 0.00000 -0.01955 -1.12749 D2 1.01947 -0.00719 -0.05014 0.00000 -0.05158 0.96789 D3 0.48004 0.00502 -0.01783 0.00000 -0.00893 0.47111 D4 2.60744 0.00103 -0.04214 0.00000 -0.04095 2.56649 D5 -2.58235 0.01249 0.14057 0.00000 0.14741 -2.43494 D6 -0.45495 0.00850 0.11627 0.00000 0.11538 -0.33956 D7 -0.99101 0.00002 0.01041 0.00000 0.00871 -0.98230 D8 1.17206 -0.00426 0.00549 0.00000 0.01278 1.18484 D9 -2.59737 0.00134 -0.02247 0.00000 -0.03180 -2.62918 D10 -0.43430 -0.00295 -0.02739 0.00000 -0.02774 -0.46204 D11 0.58058 0.00736 0.05026 0.00000 0.04392 0.62450 D12 2.74365 0.00308 0.04534 0.00000 0.04798 2.79164 D13 3.00862 -0.03141 -0.26595 0.00000 -0.26638 2.74223 D14 -0.00119 -0.00250 -0.00237 0.00000 -0.00633 -0.00752 D15 -0.03236 -0.00853 -0.06473 0.00000 -0.06086 -0.09322 D16 -3.04216 0.02038 0.19885 0.00000 0.19919 -2.84297 Item Value Threshold Converged? Maximum Force 0.053624 0.000450 NO RMS Force 0.013519 0.000300 NO Maximum Displacement 0.686798 0.001800 NO RMS Displacement 0.184309 0.001200 NO Predicted change in Energy=-1.352549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:49 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 -1.050342 0.106128 -0.006130 2 17 0 -0.976794 -2.132968 0.027026 3 17 0 -3.293607 -0.362596 0.137161 4 17 0 1.211181 0.093427 0.265176 5 6 0 -1.024460 2.364860 0.649065 6 6 0 -1.079767 2.487224 -0.739884 7 17 0 0.410010 2.721741 -1.691530 8 17 0 -2.537298 2.998628 -1.653212 9 17 0 -2.412124 2.715718 1.723821 10 1 0 -0.058851 2.326970 1.130453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.240549 0.000000 3 Cl 2.296186 2.917870 0.000000 4 Cl 2.277774 3.130621 4.529620 0.000000 5 C 2.351982 4.540888 3.584702 3.210120 0.000000 6 C 2.491762 4.684541 3.713727 3.462492 1.395425 7 Cl 3.437242 5.333372 5.155000 3.373219 2.768294 8 Cl 3.645610 5.620645 3.882688 5.115808 2.826803 9 Cl 3.414255 5.333764 3.573586 4.704507 1.789920 10 H 2.684589 4.685213 4.322504 2.711162 1.079616 6 7 8 9 10 6 C 0.000000 7 Cl 1.783273 0.000000 8 Cl 1.794463 2.960533 0.000000 9 Cl 2.810201 4.430474 3.391174 0.000000 10 H 2.136847 2.887779 3.787164 2.457865 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6037584 0.4317412 0.3363918 Leave Link 202 at Sat Feb 6 19:30:49 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1466.5515686239 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 19:30:49 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82852 NUsed= 87384 NTot= 87416 NSgBfM= 122 122 122 122 122 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:49 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 19:30:49 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. 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= -4325.65909353213 Leave Link 401 at Sat Feb 6 19:30:51 2010, MaxMem= 33554432 cpu: 1.4 (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. 87281 words used for storage of precomputed grid. IEnd= 155358 IEndB= 155358 NGot= 33554432 MDV= 33431971 LenX= 33431971 LenY= 33415401 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.52861030505 DIIS: error= 1.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.52861030505 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.16D-02 EMaxC= 1.00D-01 BMatC= 5.80D-02 BMatP= 5.80D-02 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-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=2.09D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.96D-03 CP: 1.00D+00 E= -4323.61519251664 Delta-E= 1.913417788414 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.87D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.52861030505 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 2.87D-01 EMaxC= 1.00D+00 BMatC= 3.24D+00 BMatP= 5.80D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D+00 0.188D-01 Coeff: 0.981D+00 0.188D-01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.94D-03 MaxDP=5.50D-02 DE= 1.91D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.77D-03 CP: 9.97D-01 3.13D-02 E= -4325.55124570868 Delta-E= -1.936053192045 Rises=F Damp=F DIIS: error= 3.35D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.55124570868 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 3.35D-02 EMaxC= 1.00D+00 BMatC= 3.72D-02 BMatP= 5.80D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.749D-01 0.797D+00 Coeff: 0.128D+00 0.749D-01 0.797D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=2.66D-02 DE=-1.94D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 8.72D-04 CP: 9.99D-01 1.31D-01 8.69D-01 E= -4325.56653107835 Delta-E= -0.015285369665 Rises=F Damp=F DIIS: error= 1.70D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.56653107835 IErMin= 1 ErrMin= 1.16D-02 ErrMax= 1.70D-02 EMaxC= 1.00D+00 BMatC= 1.04D-02 BMatP= 3.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04 0.102D-01 0.389D+00 0.601D+00 Coeff: 0.181D-04 0.102D-01 0.389D+00 0.601D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=9.28D-04 MaxDP=2.46D-02 DE=-1.53D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.03D-04 CP: 9.99D-01 1.15D-01 9.21D-01 5.78D-01 E= -4325.57163933844 Delta-E= -0.005108260088 Rises=F Damp=F DIIS: error= 2.60D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.57163933844 IErMin= 5 ErrMin= 2.60D-03 ErrMax= 2.60D-03 EMaxC= 1.00D+00 BMatC= 1.59D-03 BMatP= 1.04D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02-0.262D-02 0.201D+00 0.390D+00 0.415D+00 Coeff: -0.328D-02-0.262D-02 0.201D+00 0.390D+00 0.415D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=1.50D-02 DE=-5.11D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 9.82D-05 CP: 9.98D-01 1.08D-01 9.27D-01 7.05D-01 4.93D-01 E= -4325.57333307796 Delta-E= -0.001693739521 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.57333307796 IErMin= 6 ErrMin= 1.97D-03 ErrMax= 1.97D-03 EMaxC= 1.00D+00 BMatC= 1.37D-04 BMatP= 1.59D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02-0.158D-02 0.858D-01 0.101D+00 0.125D+00 0.691D+00 Coeff: -0.161D-02-0.158D-02 0.858D-01 0.101D+00 0.125D+00 0.691D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.41D-03 DE=-1.69D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.65D-05 CP: 9.98D-01 1.04D-01 9.35D-01 6.89D-01 5.16D-01 CP: 1.12D+00 E= -4325.57343418539 Delta-E= -0.000101107431 Rises=F Damp=F DIIS: error= 3.19D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.57343418539 IErMin= 7 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D+00 BMatC= 1.15D-05 BMatP= 1.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-03-0.275D-03 0.795D-02-0.378D-01-0.295D-01 0.444D+00 Coeff-Com: 0.616D+00 Coeff: -0.376D-03-0.275D-03 0.795D-02-0.378D-01-0.295D-01 0.444D+00 Coeff: 0.616D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=1.31D-03 DE=-1.01D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 9.98D-01 1.03D-01 9.39D-01 6.83D-01 5.21D-01 CP: 1.45D+00 1.15D+00 E= -4325.57346001198 Delta-E= -0.000025826595 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.57346001198 IErMin= 8 ErrMin= 3.18D-04 ErrMax= 3.18D-04 EMaxC= 1.00D+00 BMatC= 5.49D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.171D-03-0.110D-01-0.272D-01-0.258D-01 0.124D+00 Coeff-Com: 0.278D+00 0.662D+00 Coeff: -0.181D-04 0.171D-03-0.110D-01-0.272D-01-0.258D-01 0.124D+00 Coeff: 0.278D+00 0.662D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=1.05D-03 DE=-2.58D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 9.98D-01 1.04D-01 9.39D-01 6.89D-01 5.37D-01 CP: 1.62D+00 1.36D+00 1.34D+00 E= -4325.57347489144 Delta-E= -0.000014879454 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.57347489144 IErMin= 9 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D+00 BMatC= 9.22D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03 0.228D-03-0.128D-01 0.339D-02-0.366D-03-0.168D+00 Coeff-Com: -0.205D+00 0.295D+00 0.109D+01 Coeff: 0.262D-03 0.228D-03-0.128D-01 0.339D-02-0.366D-03-0.168D+00 Coeff: -0.205D+00 0.295D+00 0.109D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=1.75D-03 DE=-1.49D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 8.92D-06 CP: 9.98D-01 1.05D-01 9.39D-01 6.98D-01 5.50D-01 CP: 1.90D+00 1.76D+00 2.27D+00 1.63D+00 E= -4325.57348837968 Delta-E= -0.000013488241 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.57348837968 IErMin=10 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D+00 BMatC= 9.06D-07 BMatP= 9.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.168D-04 0.247D-02 0.149D-01 0.120D-01-0.179D+00 Coeff-Com: -0.249D+00-0.262D+00 0.437D+00 0.122D+01 Coeff: 0.134D-03-0.168D-04 0.247D-02 0.149D-01 0.120D-01-0.179D+00 Coeff: -0.249D+00-0.262D+00 0.437D+00 0.122D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.12D-05 MaxDP=1.93D-03 DE=-1.35D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 9.89D-06 CP: 9.98D-01 1.05D-01 9.40D-01 6.97D-01 5.66D-01 CP: 2.19D+00 2.21D+00 3.00D+00 2.63D+00 1.73D+00 E= -4325.57349593979 Delta-E= -0.000007560109 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.57349593979 IErMin=11 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D+00 BMatC= 4.51D-08 BMatP= 9.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04-0.244D-04 0.299D-02 0.636D-02 0.551D-02-0.428D-01 Coeff-Com: -0.618D-01-0.123D+00 0.348D-02 0.407D+00 0.802D+00 Coeff: -0.113D-04-0.244D-04 0.299D-02 0.636D-02 0.551D-02-0.428D-01 Coeff: -0.618D-01-0.123D+00 0.348D-02 0.407D+00 0.802D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=3.94D-04 DE=-7.56D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 9.98D-01 1.05D-01 9.41D-01 6.96D-01 5.67D-01 CP: 2.23D+00 2.28D+00 3.00D+00 2.89D+00 2.10D+00 CP: 1.54D+00 E= -4325.57349640834 Delta-E= -0.000000468553 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.57349640834 IErMin=12 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D+00 BMatC= 1.54D-08 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-04 0.368D-05 0.277D-03-0.129D-02-0.127D-02 0.348D-01 Coeff-Com: 0.478D-01 0.380D-01-0.127D+00-0.212D+00 0.251D+00 0.970D+00 Coeff: -0.470D-04 0.368D-05 0.277D-03-0.129D-02-0.127D-02 0.348D-01 Coeff: 0.478D-01 0.380D-01-0.127D+00-0.212D+00 0.251D+00 0.970D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=1.85D-04 DE=-4.69D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 9.98D-01 1.05D-01 9.41D-01 6.96D-01 5.67D-01 CP: 2.24D+00 2.31D+00 3.00D+00 3.00D+00 2.36D+00 CP: 1.95D+00 1.28D+00 E= -4325.57349652945 Delta-E= -0.000000121116 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.57349652945 IErMin=13 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D+00 BMatC= 1.92D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-05 0.466D-05-0.752D-03-0.126D-02-0.126D-02 0.925D-02 Coeff-Com: 0.159D-01 0.338D-01-0.743D-02-0.101D+00-0.195D+00 0.899D-01 Coeff-Com: 0.116D+01 Coeff: 0.568D-05 0.466D-05-0.752D-03-0.126D-02-0.126D-02 0.925D-02 Coeff: 0.159D-01 0.338D-01-0.743D-02-0.101D+00-0.195D+00 0.899D-01 Coeff: 0.116D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=6.44D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 9.98D-01 1.05D-01 9.41D-01 6.95D-01 5.67D-01 CP: 2.24D+00 2.32D+00 3.00D+00 3.00D+00 2.49D+00 CP: 2.14D+00 1.42D+00 1.72D+00 E= -4325.57349655283 Delta-E= -0.000000023370 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.57349655283 IErMin=14 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D+00 BMatC= 1.12D-09 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-05 0.409D-06-0.256D-03-0.175D-04 0.138D-03-0.224D-02 Coeff-Com: -0.323D-02 0.261D-02 0.164D-01 0.413D-02-0.813D-01-0.101D+00 Coeff-Com: 0.299D+00 0.866D+00 Coeff: 0.579D-05 0.409D-06-0.256D-03-0.175D-04 0.138D-03-0.224D-02 Coeff: -0.323D-02 0.261D-02 0.164D-01 0.413D-02-0.813D-01-0.101D+00 Coeff: 0.299D+00 0.866D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.04D-05 DE=-2.34D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 9.98D-01 1.05D-01 9.40D-01 6.95D-01 5.67D-01 CP: 2.24D+00 2.32D+00 3.00D+00 3.00D+00 2.51D+00 CP: 2.17D+00 1.45D+00 2.03D+00 1.24D+00 E= -4325.57349655676 Delta-E= -0.000000003932 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.57349655676 IErMin=15 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D+00 BMatC= 3.50D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.141D-05 0.140D-03 0.369D-03 0.472D-03-0.488D-02 Coeff-Com: -0.770D-02-0.104D-01 0.116D-01 0.397D-01 0.288D-01-0.877D-01 Coeff-Com: -0.276D+00 0.418D+00 0.888D+00 Coeff: 0.139D-05-0.141D-05 0.140D-03 0.369D-03 0.472D-03-0.488D-02 Coeff: -0.770D-02-0.104D-01 0.116D-01 0.397D-01 0.288D-01-0.877D-01 Coeff: -0.276D+00 0.418D+00 0.888D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.59D-07 MaxDP=1.83D-05 DE=-3.93D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 9.98D-01 1.05D-01 9.40D-01 6.95D-01 5.67D-01 CP: 2.24D+00 2.32D+00 3.00D+00 3.00D+00 2.53D+00 CP: 2.18D+00 1.48D+00 2.24D+00 1.45D+00 1.63D+00 E= -4325.57349655841 Delta-E= -0.000000001653 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.57349655841 IErMin=16 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D+00 BMatC= 1.85D-10 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-07-0.322D-06 0.830D-04 0.600D-06-0.349D-04-0.422D-03 Coeff-Com: -0.462D-03-0.139D-02-0.186D-02 0.500D-02 0.217D-01 0.584D-02 Coeff-Com: -0.119D+00-0.641D-01 0.151D+00 0.100D+01 Coeff: -0.507D-07-0.322D-06 0.830D-04 0.600D-06-0.349D-04-0.422D-03 Coeff: -0.462D-03-0.139D-02-0.186D-02 0.500D-02 0.217D-01 0.584D-02 Coeff: -0.119D+00-0.641D-01 0.151D+00 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=1.02D-05 DE=-1.65D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 8.87D-08 CP: 9.98D-01 1.05D-01 9.41D-01 6.95D-01 5.66D-01 CP: 2.24D+00 2.32D+00 3.00D+00 3.00D+00 2.53D+00 CP: 2.19D+00 1.49D+00 2.32D+00 1.54D+00 2.15D+00 CP: 1.46D+00 E= -4325.57349655895 Delta-E= -0.000000000538 Rises=F Damp=F DIIS: error= 9.72D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.57349655895 IErMin=17 ErrMin= 9.72D-07 ErrMax= 9.72D-07 EMaxC= 1.00D+00 BMatC= 4.54D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-06 0.283D-06 0.774D-06-0.239D-04-0.703D-04 0.122D-02 Coeff-Com: 0.167D-02 0.213D-02-0.432D-02-0.876D-02 0.691D-03 0.298D-01 Coeff-Com: 0.372D-01-0.149D+00-0.244D+00 0.310D+00 0.102D+01 Coeff: -0.974D-06 0.283D-06 0.774D-06-0.239D-04-0.703D-04 0.122D-02 Coeff: 0.167D-02 0.213D-02-0.432D-02-0.876D-02 0.691D-03 0.298D-01 Coeff: 0.372D-01-0.149D+00-0.244D+00 0.310D+00 0.102D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=7.35D-06 DE=-5.38D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 5.76D-08 CP: 9.98D-01 1.05D-01 9.41D-01 6.95D-01 5.67D-01 CP: 2.24D+00 2.32D+00 3.00D+00 3.00D+00 2.53D+00 CP: 2.19D+00 1.49D+00 2.36D+00 1.60D+00 2.51D+00 CP: 1.87D+00 1.85D+00 E= -4325.57349655915 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.57349655915 IErMin=18 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D+00 BMatC= 2.34D-12 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-07 0.898D-07-0.234D-04-0.111D-04-0.861D-05 0.168D-03 Coeff-Com: 0.251D-03 0.463D-03-0.921D-04-0.829D-03-0.578D-02-0.228D-02 Coeff-Com: 0.348D-01 0.132D-01-0.437D-01-0.274D+00-0.851D-02 0.129D+01 Coeff: -0.176D-07 0.898D-07-0.234D-04-0.111D-04-0.861D-05 0.168D-03 Coeff: 0.251D-03 0.463D-03-0.921D-04-0.829D-03-0.578D-02-0.228D-02 Coeff: 0.348D-01 0.132D-01-0.437D-01-0.274D+00-0.851D-02 0.129D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=4.36D-06 DE=-2.00D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 9.98D-01 1.05D-01 9.41D-01 6.95D-01 5.67D-01 CP: 2.24D+00 2.32D+00 3.00D+00 3.00D+00 2.53D+00 CP: 2.19D+00 1.50D+00 2.38D+00 1.62D+00 2.71D+00 CP: 2.11D+00 2.56D+00 1.49D+00 E= -4325.57349655919 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.57349655919 IErMin=19 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D+00 BMatC= 8.34D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-06-0.114D-07-0.112D-04-0.658D-05 0.245D-05-0.134D-03 Coeff-Com: -0.141D-03-0.246D-03 0.897D-03 0.108D-02-0.294D-02-0.661D-02 Coeff-Com: 0.868D-02 0.338D-01 0.257D-01-0.172D+00-0.213D+00 0.592D+00 Coeff-Com: 0.733D+00 Coeff: 0.181D-06-0.114D-07-0.112D-04-0.658D-05 0.245D-05-0.134D-03 Coeff: -0.141D-03-0.246D-03 0.897D-03 0.108D-02-0.294D-02-0.661D-02 Coeff: 0.868D-02 0.338D-01 0.257D-01-0.172D+00-0.213D+00 0.592D+00 Coeff: 0.733D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=1.19D-06 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.57349655914 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4325.57349655919 IErMin=20 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D+00 BMatC= 1.37D-13 BMatP= 8.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-07-0.467D-07 0.207D-05-0.360D-06 0.414D-05-0.101D-03 Coeff-Com: -0.125D-03-0.315D-03 0.562D-03 0.646D-03 0.246D-03-0.226D-02 Coeff-Com: -0.640D-02 0.119D-01 0.234D-01 0.462D-02-0.922D-01-0.838D-01 Coeff-Com: 0.228D+00 0.916D+00 Coeff: 0.733D-07-0.467D-07 0.207D-05-0.360D-06 0.414D-05-0.101D-03 Coeff: -0.125D-03-0.315D-03 0.562D-03 0.646D-03 0.246D-03-0.226D-02 Coeff: -0.640D-02 0.119D-01 0.234D-01 0.462D-02-0.922D-01-0.838D-01 Coeff: 0.228D+00 0.916D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=4.60D-07 DE= 4.64D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 E= -4325.57349655913 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4325.57349655919 IErMin=19 ErrMin= 2.66D-08 ErrMax= 3.59D-08 EMaxC= 1.00D+00 BMatC= 4.92D-14 BMatP= 1.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-08 0.570D-06-0.382D-06-0.155D-06 0.126D-04 0.190D-04 Coeff-Com: 0.411D-04-0.586D-04-0.179D-03 0.130D-03 0.641D-03-0.214D-03 Coeff-Com: -0.245D-02-0.322D-02 0.102D-01 0.249D-01-0.496D-01-0.924D-01 Coeff-Com: -0.220D-01 0.113D+01 Coeff: -0.404D-08 0.570D-06-0.382D-06-0.155D-06 0.126D-04 0.190D-04 Coeff: 0.411D-04-0.586D-04-0.179D-03 0.130D-03 0.641D-03-0.214D-03 Coeff: -0.245D-02-0.322D-02 0.102D-01 0.249D-01-0.496D-01-0.924D-01 Coeff: -0.220D-01 0.113D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.11D-09 MaxDP=1.13D-07 DE= 6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.57349656 A.U. after 21 cycles Convg = 0.7106D-08 -V/T = 2.0035 KE= 4.310417477878D+03 PE=-1.324689937526D+04 EE= 3.144356832204D+03 Leave Link 502 at Sat Feb 6 19:31:39 2010, MaxMem= 33554432 cpu: 48.1 (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 19:31:39 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 19:31:39 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 19:31:46 2010, MaxMem= 33554432 cpu: 6.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.30433961D+00 1.65265349D+00-7.20410129D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.007428251 0.034613886 -0.001852901 2 17 0.012628789 -0.002748411 -0.001376549 3 17 -0.001024027 0.022156480 -0.001018502 4 17 -0.002918965 0.006638562 0.002928607 5 6 0.005874706 -0.036613515 -0.032054178 6 6 -0.008182260 -0.034206417 0.033688332 7 17 0.013662247 0.004278727 -0.007546306 8 17 -0.007759023 -0.000548624 0.001159779 9 17 -0.005326396 0.005328210 0.004192664 10 1 0.000473180 0.001101102 0.001879055 ------------------------------------------------------------------- Cartesian Forces: Max 0.036613515 RMS 0.015445993 Leave Link 716 at Sat Feb 6 19:31:46 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 0.032747009 RMS 0.011742032 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 = .11742D-01 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 --- 0.00854 0.01174 0.01318 0.03259 0.03707 Eigenvalues --- 0.05142 0.05901 0.06524 0.07850 0.09868 Eigenvalues --- 0.11147 0.11274 0.11303 0.11450 0.14536 Eigenvalues --- 0.21394 0.23951 0.24545 0.25726 0.29185 Eigenvalues --- 0.29539 0.29798 0.32403 0.372161000.00000 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=-3.13986164D-02 EMin= 8.53655456D-03 Quartic linear search produced a step of -0.23131. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.09983010 RMS(Int)= 0.01803231 Iteration 2 RMS(Cart)= 0.02079367 RMS(Int)= 0.00105463 Iteration 3 RMS(Cart)= 0.00002941 RMS(Int)= 0.00105437 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00105437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23402 0.00314 0.01150 -0.00221 0.00928 4.24331 R2 4.33916 -0.00360 -0.00472 -0.02089 -0.02560 4.31356 R3 4.30437 -0.00258 0.00065 -0.01503 -0.01438 4.28999 R4 4.44460 -0.03051 0.01963 -0.30377 -0.28469 4.15991 R5 4.70875 -0.03275 -0.02258 -0.25992 -0.28154 4.42721 R6 2.63697 -0.01746 0.03029 -0.08944 -0.05992 2.57705 R7 3.38246 0.00770 -0.00872 0.02879 0.02007 3.40253 R8 2.04018 0.00121 -0.00280 0.00590 0.00310 2.04328 R9 3.36990 0.01599 -0.00678 0.04450 0.03772 3.40762 R10 3.39104 0.00556 -0.01004 0.02606 0.01602 3.40707 A1 1.39707 0.03077 0.02693 0.07397 0.10136 1.49843 A2 1.53086 0.00808 0.00602 0.01452 0.02008 1.55094 A3 2.84129 -0.00012 -0.00400 -0.00639 -0.01160 2.82969 A4 2.85677 -0.00002 -0.00307 -0.01198 -0.01558 2.84120 A5 1.76135 -0.02886 -0.02882 -0.04764 -0.07591 1.68544 A6 1.77410 -0.03029 -0.03063 -0.06719 -0.09831 1.67579 A7 1.53204 -0.00912 0.00504 -0.05676 -0.05298 1.47906 A8 1.62295 -0.00612 -0.00864 0.00258 -0.00435 1.61860 A9 1.92515 0.00138 -0.03167 0.05612 0.02538 1.95053 A10 1.67132 0.00310 0.01104 0.00466 0.01645 1.68777 A11 2.15286 -0.00443 -0.00887 -0.00330 -0.00816 2.14469 A12 2.07413 0.00440 0.00480 0.00585 0.01068 2.08480 A13 2.01811 -0.00098 0.01190 -0.02320 -0.01180 2.00630 A14 1.84725 0.00251 -0.01460 0.04030 0.02716 1.87441 A15 2.01729 -0.00332 -0.04985 0.03163 -0.01704 2.00025 A16 2.10551 0.00031 0.00727 -0.01888 -0.01093 2.09458 A17 2.16976 -0.00334 -0.02436 0.01469 -0.00833 2.16143 A18 1.94923 0.00292 0.02896 -0.01366 0.01796 1.96719 D1 -1.12749 -0.00422 0.00452 -0.04580 -0.04244 -1.16993 D2 0.96789 -0.00336 0.01193 -0.05088 -0.03851 0.92938 D3 0.47111 0.00674 0.00206 0.04917 0.05002 0.52114 D4 2.56649 0.00761 0.00947 0.04409 0.05395 2.62045 D5 -2.43494 -0.00204 -0.03410 0.08799 0.05210 -2.38284 D6 -0.33956 -0.00118 -0.02669 0.08291 0.05604 -0.28353 D7 -0.98230 -0.00103 -0.00202 0.00969 0.00753 -0.97477 D8 1.18484 0.00247 -0.00296 0.04422 0.04038 1.22521 D9 -2.62918 -0.00727 0.00736 -0.01901 -0.01104 -2.64022 D10 -0.46204 -0.00376 0.00642 0.01551 0.02181 -0.44023 D11 0.62450 0.00684 -0.01016 0.06813 0.05888 0.68339 D12 2.79164 0.01035 -0.01110 0.10266 0.09173 2.88337 D13 2.74223 -0.00449 0.06162 -0.11497 -0.05288 2.68935 D14 -0.00752 -0.00479 0.00147 -0.05444 -0.05253 -0.06005 D15 -0.09322 -0.00040 0.01408 -0.03019 -0.01654 -0.10976 D16 -2.84297 -0.00070 -0.04607 0.03034 -0.01618 -2.85916 Item Value Threshold Converged? Maximum Force 0.032747 0.000450 NO RMS Force 0.011742 0.000300 NO Maximum Displacement 0.487561 0.001800 NO RMS Displacement 0.115476 0.001200 NO Predicted change in Energy=-2.092364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:46 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 -1.042726 0.164049 -0.022107 2 17 0 -0.939490 -2.078975 -0.005181 3 17 0 -3.307070 -0.104590 0.082844 4 17 0 1.192529 0.224763 0.369813 5 6 0 -1.008484 2.267898 0.624800 6 6 0 -1.092909 2.396696 -0.730191 7 17 0 0.397258 2.687335 -1.703119 8 17 0 -2.597319 2.874252 -1.601564 9 17 0 -2.377868 2.648642 1.730138 10 1 0 -0.035975 2.239060 1.096511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.245461 0.000000 3 Cl 2.282638 3.084052 0.000000 4 Cl 2.270165 3.161223 4.520753 0.000000 5 C 2.201328 4.392828 3.347524 3.013947 0.000000 6 C 2.342779 4.536607 3.438017 3.339240 1.363715 7 Cl 3.356535 5.233316 4.970569 3.315684 2.751590 8 Cl 3.500949 5.461802 3.494920 5.026834 2.801563 9 Cl 3.320568 5.237426 3.340252 4.524755 1.800542 10 H 2.563304 4.547031 4.149732 2.468745 1.081257 6 7 8 9 10 6 C 0.000000 7 Cl 1.803235 0.000000 8 Cl 1.802942 3.002123 0.000000 9 Cl 2.787081 4.414757 3.346534 0.000000 10 H 2.116317 2.868200 3.774064 2.460428 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6073112 0.4597319 0.3578560 Leave Link 202 at Sat Feb 6 19:31:46 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1494.1531081752 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 19:31:46 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:46 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 19:31:46 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= -4325.69806674887 Leave Link 401 at Sat Feb 6 19:31:48 2010, MaxMem= 33554432 cpu: 1.4 (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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.59055877793 DIIS: error= 1.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.59055877793 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 2.42D-02 BMatP= 2.42D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.39D-02 MaxDP=1.96D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.82D-03 CP: 1.01D+00 E= -4323.34286735250 Delta-E= 2.247691425427 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.50D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.59055877793 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 2.50D-01 EMaxC= 1.00D+00 BMatC= 3.94D+00 BMatP= 2.42D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D+00 0.114D-01 Coeff: 0.989D+00 0.114D-01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.54D-03 MaxDP=7.79D-02 DE= 2.25D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-03 CP: 1.00D+00 4.43D-02 E= -4325.59773080032 Delta-E= -2.254863447813 Rises=F Damp=F DIIS: error= 9.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.59773080032 IErMin= 3 ErrMin= 9.39D-03 ErrMax= 9.39D-03 EMaxC= 1.00D+00 BMatC= 3.52D-03 BMatP= 2.42D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-01 0.218D-01 0.917D+00 Coeff: 0.612D-01 0.218D-01 0.917D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=9.07D-04 MaxDP=1.00D-02 DE=-2.25D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.38D-04 CP: 1.00D+00 7.90D-02 9.58D-01 E= -4325.59701188972 Delta-E= 0.000718910593 Rises=F Damp=F DIIS: error= 8.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4325.59773080032 IErMin= 4 ErrMin= 8.96D-03 ErrMax= 8.96D-03 EMaxC= 1.00D+00 BMatC= 4.09D-03 BMatP= 3.52D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.439D-02 0.569D+00 0.430D+00 Coeff: -0.333D-02 0.439D-02 0.569D+00 0.430D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=1.52D-02 DE= 7.19D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 6.97D-02 1.04D+00 4.01D-01 E= -4325.59992447628 Delta-E= -0.002912586558 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.59992447628 IErMin= 5 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D+00 BMatC= 1.75D-04 BMatP= 3.52D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02-0.418D-03 0.292D+00 0.256D+00 0.455D+00 Coeff: -0.274D-02-0.418D-03 0.292D+00 0.256D+00 0.455D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=4.27D-03 DE=-2.91D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.95D-05 CP: 1.00D+00 6.62D-02 1.04D+00 4.83D-01 6.47D-01 E= -4325.60009102571 Delta-E= -0.000166549425 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.60009102571 IErMin= 6 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D+00 BMatC= 7.52D-06 BMatP= 1.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-03-0.476D-03 0.964D-01 0.701D-01 0.133D+00 0.702D+00 Coeff: -0.900D-03-0.476D-03 0.964D-01 0.701D-01 0.133D+00 0.702D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=6.72D-04 DE=-1.67D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 6.56D-02 1.04D+00 4.81D-01 7.28D-01 CP: 1.20D+00 E= -4325.60010105727 Delta-E= -0.000010031567 Rises=F Damp=F DIIS: error= 9.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.60010105727 IErMin= 7 ErrMin= 9.98D-05 ErrMax= 9.98D-05 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 7.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.870D-05-0.313D-01-0.410D-01-0.819D-01 0.425D+00 Coeff-Com: 0.729D+00 Coeff: 0.133D-03-0.870D-05-0.313D-01-0.410D-01-0.819D-01 0.425D+00 Coeff: 0.729D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=6.73D-04 DE=-1.00D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 6.55D-02 1.04D+00 4.81D-01 7.78D-01 CP: 1.60D+00 1.22D+00 E= -4325.60010718549 Delta-E= -0.000006128218 Rises=F Damp=F DIIS: error= 8.04D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.60010718549 IErMin= 8 ErrMin= 8.04D-05 ErrMax= 8.04D-05 EMaxC= 1.00D+00 BMatC= 4.95D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03 0.709D-04-0.260D-01-0.228D-01-0.413D-01 0.943D-01 Coeff-Com: 0.282D+00 0.713D+00 Coeff: 0.143D-03 0.709D-04-0.260D-01-0.228D-01-0.413D-01 0.943D-01 Coeff: 0.282D+00 0.713D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=4.05D-04 DE=-6.13D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 6.54D-06 CP: 1.00D+00 6.57D-02 1.04D+00 4.87D-01 8.12D-01 CP: 1.77D+00 1.47D+00 1.45D+00 E= -4325.60010950269 Delta-E= -0.000002317196 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.60010950269 IErMin= 9 ErrMin= 4.83D-05 ErrMax= 4.83D-05 EMaxC= 1.00D+00 BMatC= 1.89D-07 BMatP= 4.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-04 0.109D-04-0.644D-03 0.782D-02 0.176D-01-0.236D+00 Coeff-Com: -0.299D+00 0.457D+00 0.105D+01 Coeff: 0.965D-04 0.109D-04-0.644D-03 0.782D-02 0.176D-01-0.236D+00 Coeff: -0.299D+00 0.457D+00 0.105D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=6.65D-04 DE=-2.32D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 1.00D+00 6.58D-02 1.04D+00 4.93D-01 8.62D-01 CP: 2.03D+00 1.91D+00 2.43D+00 1.55D+00 E= -4325.60011167400 Delta-E= -0.000002171310 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.60011167400 IErMin=10 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D+00 BMatC= 1.20D-07 BMatP= 1.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04-0.142D-04 0.942D-02 0.732D-02 0.110D-01-0.118D+00 Coeff-Com: -0.153D+00-0.396D-01 0.259D+00 0.102D+01 Coeff: -0.295D-04-0.142D-04 0.942D-02 0.732D-02 0.110D-01-0.118D+00 Coeff: -0.153D+00-0.396D-01 0.259D+00 0.102D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=3.51D-04 DE=-2.17D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 6.56D-02 1.04D+00 4.92D-01 8.77D-01 CP: 2.17D+00 2.18D+00 3.00D+00 2.02D+00 1.56D+00 E= -4325.60011225581 Delta-E= -0.000000581811 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.60011225581 IErMin=11 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D+00 BMatC= 1.91D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-04-0.203D-05 0.185D-02 0.125D-02 0.474D-02 0.198D-01 Coeff-Com: 0.460D-02-0.101D+00-0.790D-01 0.138D+00 0.101D+01 Coeff: -0.213D-04-0.203D-05 0.185D-02 0.125D-02 0.474D-02 0.198D-01 Coeff: 0.460D-02-0.101D+00-0.790D-01 0.138D+00 0.101D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=1.07D-04 DE=-5.82D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 6.57D-02 1.04D+00 4.92D-01 8.81D-01 CP: 2.18D+00 2.25D+00 3.00D+00 2.25D+00 1.98D+00 CP: 1.49D+00 E= -4325.60011233835 Delta-E= -0.000000082544 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.60011233835 IErMin=12 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D+00 BMatC= 7.35D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05 0.509D-05-0.298D-02-0.174D-02-0.866D-04 0.454D-01 Coeff-Com: 0.403D-01-0.400D-01-0.888D-01-0.275D+00 0.455D+00 0.868D+00 Coeff: 0.108D-05 0.509D-05-0.298D-02-0.174D-02-0.866D-04 0.454D-01 Coeff: 0.403D-01-0.400D-01-0.888D-01-0.275D+00 0.455D+00 0.868D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=6.54D-05 DE=-8.25D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.19D+00 2.27D+00 3.00D+00 2.37D+00 2.23D+00 CP: 1.98D+00 1.49D+00 E= -4325.60011236339 Delta-E= -0.000000025041 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.60011236339 IErMin=13 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D+00 BMatC= 6.37D-10 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-05 0.262D-06-0.558D-03-0.732D-03-0.258D-02-0.756D-02 Coeff-Com: 0.152D-02 0.297D-01 0.200D-01-0.196D-01-0.247D+00-0.997D-01 Coeff-Com: 0.133D+01 Coeff: 0.939D-05 0.262D-06-0.558D-03-0.732D-03-0.258D-02-0.756D-02 Coeff: 0.152D-02 0.297D-01 0.200D-01-0.196D-01-0.247D+00-0.997D-01 Coeff: 0.133D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.57D-05 DE=-2.50D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.20D+00 2.28D+00 3.00D+00 2.40D+00 2.36D+00 CP: 2.25D+00 1.68D+00 1.32D+00 E= -4325.60011236777 Delta-E= -0.000000004381 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.60011236777 IErMin=14 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 6.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-06-0.435D-06 0.302D-03 0.266D-03 0.103D-03-0.639D-02 Coeff-Com: -0.610D-02 0.789D-02 0.174D-01 0.208D-01-0.867D-01-0.106D+00 Coeff-Com: 0.216D+00 0.942D+00 Coeff: 0.405D-06-0.435D-06 0.302D-03 0.266D-03 0.103D-03-0.639D-02 Coeff: -0.610D-02 0.789D-02 0.174D-01 0.208D-01-0.867D-01-0.106D+00 Coeff: 0.216D+00 0.942D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=1.02D-05 DE=-4.38D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.20D+00 2.29D+00 3.00D+00 2.41D+00 2.38D+00 CP: 2.29D+00 1.71D+00 1.49D+00 1.38D+00 E= -4325.60011236835 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.60011236835 IErMin=15 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D+00 BMatC= 2.39D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-05-0.218D-06 0.221D-03 0.230D-03 0.442D-03-0.114D-02 Coeff-Com: -0.265D-02-0.175D-02 0.281D-02 0.109D-01 0.115D-01-0.229D-01 Coeff-Com: -0.140D+00 0.380D+00 0.762D+00 Coeff: -0.156D-05-0.218D-06 0.221D-03 0.230D-03 0.442D-03-0.114D-02 Coeff: -0.265D-02-0.175D-02 0.281D-02 0.109D-01 0.115D-01-0.229D-01 Coeff: -0.140D+00 0.380D+00 0.762D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.95D-06 DE=-5.78D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.52D-08 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.20D+00 2.29D+00 3.00D+00 2.41D+00 2.38D+00 CP: 2.30D+00 1.72D+00 1.56D+00 1.59D+00 1.40D+00 E= -4325.60011236850 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.60011236850 IErMin=16 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D+00 BMatC= 1.31D-11 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-06 0.160D-06-0.210D-03-0.256D-03-0.372D-03 0.405D-02 Coeff-Com: 0.482D-02-0.347D-02-0.130D-01-0.124D-01 0.464D-01 0.608D-01 Coeff-Com: -0.959D-01-0.632D+00-0.975D-01 0.174D+01 Coeff: 0.225D-06 0.160D-06-0.210D-03-0.256D-03-0.372D-03 0.405D-02 Coeff: 0.482D-02-0.347D-02-0.130D-01-0.124D-01 0.464D-01 0.608D-01 Coeff: -0.959D-01-0.632D+00-0.975D-01 0.174D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=6.62D-06 DE=-1.51D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.20D+00 2.28D+00 3.00D+00 2.41D+00 2.38D+00 CP: 2.31D+00 1.72D+00 1.70D+00 1.91D+00 2.49D+00 CP: 2.22D+00 E= -4325.60011236863 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.60011236863 IErMin=17 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D+00 BMatC= 8.02D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-06 0.121D-06-0.105D-03-0.101D-03-0.122D-03 0.134D-02 Coeff-Com: 0.176D-02-0.587D-03-0.357D-02-0.634D-02 0.734D-02 0.244D-01 Coeff-Com: 0.377D-02-0.267D+00-0.153D+00 0.586D+00 0.806D+00 Coeff: 0.247D-06 0.121D-06-0.105D-03-0.101D-03-0.122D-03 0.134D-02 Coeff: 0.176D-02-0.587D-03-0.357D-02-0.634D-02 0.734D-02 0.244D-01 Coeff: 0.377D-02-0.267D+00-0.153D+00 0.586D+00 0.806D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=1.24D-06 DE=-1.30D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 8.85D-09 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.20D+00 2.28D+00 3.00D+00 2.41D+00 2.38D+00 CP: 2.31D+00 1.72D+00 1.71D+00 1.97D+00 2.71D+00 CP: 2.49D+00 1.04D+00 E= -4325.60011236865 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.60011236865 IErMin=18 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D+00 BMatC= 1.82D-13 BMatP= 8.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-07 0.234D-07-0.171D-04-0.139D-04-0.138D-04 0.131D-04 Coeff-Com: 0.172D-03 0.235D-03 0.122D-03-0.854D-03-0.378D-02 0.222D-02 Coeff-Com: 0.165D-01-0.242D-01-0.481D-01-0.336D-02 0.296D+00 0.765D+00 Coeff: 0.930D-07 0.234D-07-0.171D-04-0.139D-04-0.138D-04 0.131D-04 Coeff: 0.172D-03 0.235D-03 0.122D-03-0.854D-03-0.378D-02 0.222D-02 Coeff: 0.165D-01-0.242D-01-0.481D-01-0.336D-02 0.296D+00 0.765D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=2.59D-07 DE=-1.91D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 4.19D-09 CP: 1.00D+00 6.57D-02 1.04D+00 4.93D-01 8.82D-01 CP: 2.20D+00 2.28D+00 3.00D+00 2.41D+00 2.38D+00 CP: 2.31D+00 1.72D+00 1.72D+00 1.98D+00 2.76D+00 CP: 2.56D+00 1.09D+00 9.95D-01 E= -4325.60011236868 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 9.59D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.60011236868 IErMin=19 ErrMin= 9.59D-09 ErrMax= 9.59D-09 EMaxC= 1.00D+00 BMatC= 1.95D-14 BMatP= 1.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-07 0.106D-08 0.859D-06 0.109D-05 0.171D-05-0.101D-03 Coeff-Com: -0.559D-04 0.147D-03 0.325D-03 0.161D-03-0.228D-02-0.967D-03 Coeff-Com: 0.754D-02 0.103D-01-0.101D-01-0.498D-01 0.677D-01 0.345D+00 Coeff-Com: 0.632D+00 Coeff: 0.215D-07 0.106D-08 0.859D-06 0.109D-05 0.171D-05-0.101D-03 Coeff: -0.559D-04 0.147D-03 0.325D-03 0.161D-03-0.228D-02-0.967D-03 Coeff: 0.754D-02 0.103D-01-0.101D-01-0.498D-01 0.677D-01 0.345D+00 Coeff: 0.632D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=4.12D-08 DE=-2.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.60011237 A.U. after 19 cycles Convg = 0.3157D-08 -V/T = 2.0035 KE= 4.310399111885D+03 PE=-1.330185525127D+04 EE= 3.171702918842D+03 Leave Link 502 at Sat Feb 6 19:32:32 2010, MaxMem= 33554432 cpu: 44.3 (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 19:32:32 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 19:32:32 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 19:32:39 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.32432587D+00 1.24897545D+00-9.65775897D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.007746773 0.045962024 -0.004006344 2 17 0.004218264 0.000141917 -0.000976628 3 17 0.004293319 0.007462546 -0.001378381 4 17 0.001819226 0.000353209 0.003088504 5 6 0.003045674 -0.037292145 0.004694254 6 6 -0.007166057 -0.035842019 -0.001182883 7 17 0.006222504 0.005454069 -0.007223766 8 17 -0.001079963 0.001722181 -0.000001954 9 17 -0.002275659 0.007442310 0.005516669 10 1 -0.001330536 0.004595908 0.001470528 ------------------------------------------------------------------- Cartesian Forces: Max 0.045962024 RMS 0.013287323 Leave Link 716 at Sat Feb 6 19:32:39 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 0.031911780 RMS 0.007736286 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 = .77363D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.66D-02 DEPred=-2.09D-02 R= 1.27D+00 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.4853D-01 1.4507D+00 Trust test= 1.27D+00 RLast= 4.84D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.01218 0.01410 0.02206 0.03304 Eigenvalues --- 0.03779 0.05469 0.06196 0.07757 0.09741 Eigenvalues --- 0.10872 0.11117 0.11361 0.11459 0.14372 Eigenvalues --- 0.21030 0.24070 0.24309 0.24922 0.28723 Eigenvalues --- 0.29556 0.29613 0.37203 0.465881000.00000 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=-2.26909872D-02 EMin= 9.10890936D-03 Quartic linear search produced a step of 1.09942. Iteration 1 RMS(Cart)= 0.11017782 RMS(Int)= 0.09087686 Iteration 2 RMS(Cart)= 0.05075008 RMS(Int)= 0.04791419 Iteration 3 RMS(Cart)= 0.04796210 RMS(Int)= 0.01011380 Iteration 4 RMS(Cart)= 0.01435722 RMS(Int)= 0.00433696 Iteration 5 RMS(Cart)= 0.00006557 RMS(Int)= 0.00433667 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00433667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24331 0.00004 0.01021 -0.01401 -0.00381 4.23950 R2 4.31356 -0.00520 -0.02815 -0.05087 -0.07902 4.23454 R3 4.28999 0.00233 -0.01581 0.04075 0.02495 4.31494 R4 4.15991 -0.02329 -0.31300 -0.22908 -0.54125 3.61866 R5 4.42721 -0.03191 -0.30953 -0.38942 -0.69582 3.73139 R6 2.57705 0.01649 -0.06588 0.08771 0.01618 2.59323 R7 3.40253 0.00669 0.02207 0.02951 0.05158 3.45411 R8 2.04328 -0.00068 0.00341 -0.00328 0.00013 2.04341 R9 3.40762 0.00992 0.04147 0.03553 0.07700 3.48462 R10 3.40707 0.00135 0.01761 0.00340 0.02101 3.42808 A1 1.49843 0.01019 0.11144 -0.00322 0.10712 1.60556 A2 1.55094 -0.00022 0.02208 -0.00766 0.01459 1.56553 A3 2.82969 -0.00328 -0.01275 -0.02868 -0.04906 2.78062 A4 2.84120 -0.00498 -0.01713 -0.03811 -0.06411 2.77708 A5 1.68544 -0.00903 -0.08346 0.00021 -0.07716 1.60828 A6 1.67579 -0.01020 -0.10808 -0.01665 -0.12723 1.54856 A7 1.47906 -0.00179 -0.05824 0.00411 -0.05997 1.41908 A8 1.61860 0.00218 -0.00478 0.03309 0.03826 1.65685 A9 1.95053 0.00860 0.02790 0.09503 0.12347 2.07400 A10 1.68777 0.00532 0.01809 0.06613 0.08395 1.77172 A11 2.14469 0.00013 -0.00898 0.00555 0.00253 2.14723 A12 2.08480 0.00231 0.01174 0.00941 0.02389 2.10870 A13 2.00630 -0.00408 -0.01298 -0.03364 -0.05707 1.94924 A14 1.87441 0.00278 0.02986 0.03459 0.06613 1.94054 A15 2.00025 0.00191 -0.01873 0.03759 0.02316 2.02340 A16 2.09458 0.00179 -0.01202 0.00822 -0.00137 2.09321 A17 2.16143 -0.00052 -0.00916 0.00276 -0.00747 2.15396 A18 1.96719 -0.00270 0.01975 -0.04502 -0.02953 1.93766 D1 -1.16993 -0.00208 -0.04666 0.01929 -0.03059 -1.20052 D2 0.92938 -0.00072 -0.04234 0.05118 0.01433 0.94371 D3 0.52114 0.00155 0.05499 -0.00474 0.04826 0.56940 D4 2.62045 0.00291 0.05932 0.02715 0.09318 2.71363 D5 -2.38284 0.00054 0.05728 -0.00378 0.04504 -2.33780 D6 -0.28353 0.00190 0.06161 0.02811 0.08996 -0.19357 D7 -0.97477 -0.00039 0.00827 -0.05215 -0.04448 -1.01925 D8 1.22521 -0.00034 0.04439 -0.05678 -0.00973 1.21548 D9 -2.64022 0.00014 -0.01214 0.02867 0.01093 -2.62929 D10 -0.44023 0.00019 0.02398 0.02404 0.04567 -0.39456 D11 0.68339 0.00429 0.06474 0.01659 0.08105 0.76444 D12 2.88337 0.00434 0.10085 0.01196 0.11579 2.99917 D13 2.68935 -0.00792 -0.05814 -0.10644 -0.15956 2.52979 D14 -0.06005 -0.00287 -0.05775 0.01008 -0.04781 -0.10785 D15 -0.10976 -0.00144 -0.01818 -0.03462 -0.05325 -0.16300 D16 -2.85916 0.00360 -0.01779 0.08189 0.05851 -2.80065 Item Value Threshold Converged? Maximum Force 0.031912 0.000450 NO RMS Force 0.007736 0.000300 NO Maximum Displacement 0.703430 0.001800 NO RMS Displacement 0.191327 0.001200 NO Predicted change in Energy=-3.466788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:39 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 -1.033929 0.316196 -0.055653 2 17 0 -0.907784 -1.923151 -0.105262 3 17 0 -3.274163 0.267650 -0.038966 4 17 0 1.175522 0.416048 0.511901 5 6 0 -0.995531 2.097604 0.645771 6 6 0 -1.123034 2.174073 -0.718429 7 17 0 0.344224 2.581718 -1.758262 8 17 0 -2.663188 2.645653 -1.552908 9 17 0 -2.313222 2.618923 1.800287 10 1 0 -0.020949 2.124418 1.113467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.243446 0.000000 3 Cl 2.240822 3.225485 0.000000 4 Cl 2.283366 3.192633 4.486109 0.000000 5 C 1.914911 4.091237 3.001627 2.749368 0.000000 6 C 1.974567 4.148439 2.953553 3.144475 1.372277 7 Cl 3.151312 4.959211 4.626404 3.245739 2.794402 8 Cl 3.212884 5.104027 2.884477 4.895944 2.813472 9 Cl 3.222368 5.122189 3.136040 4.322492 1.827838 10 H 2.379629 4.319096 3.919067 2.170703 1.081327 6 7 8 9 10 6 C 0.000000 7 Cl 1.843983 0.000000 8 Cl 1.814060 3.015093 0.000000 9 Cl 2.821058 4.441472 3.371513 0.000000 10 H 2.138434 2.930751 3.789810 2.443517 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6157122 0.5006370 0.4044214 Leave Link 202 at Sat Feb 6 19:32:39 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1549.7306625467 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 19:32:39 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82706 NUsed= 87217 NTot= 87249 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:39 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 19:32:39 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= -4325.76771165809 Leave Link 401 at Sat Feb 6 19:32:41 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. 87114 words used for storage of precomputed grid. IEnd= 155191 IEndB= 155191 NGot= 33554432 MDV= 33432138 LenX= 33432138 LenY= 33415568 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.57894054147 DIIS: error= 1.53D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.57894054147 IErMin= 1 ErrMin= 1.53D-02 ErrMax= 1.53D-02 EMaxC= 1.00D-01 BMatC= 7.93D-02 BMatP= 7.93D-02 IDIUse=3 WtCom= 8.47D-01 WtEn= 1.53D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.72D-02 MaxDP=3.00D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-02 CP: 1.01D+00 E= -4322.86833817169 Delta-E= 2.710602369777 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.81D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.57894054147 IErMin= 1 ErrMin= 1.53D-02 ErrMax= 2.81D-01 EMaxC= 1.00D+00 BMatC= 5.09D+00 BMatP= 7.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D+00 0.233D-01 Coeff: 0.977D+00 0.233D-01 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=5.44D-03 MaxDP=1.47D-01 DE= 2.71D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.56D-03 CP: 1.00D+00 1.19D-01 E= -4325.59341952239 Delta-E= -2.725081350698 Rises=F Damp=F DIIS: error= 2.85D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.59341952239 IErMin= 1 ErrMin= 1.53D-02 ErrMax= 2.85D-02 EMaxC= 1.00D+00 BMatC= 4.86D-02 BMatP= 7.93D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D+00 0.645D-01 0.765D+00 Coeff: 0.171D+00 0.645D-01 0.765D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=3.44D-02 DE=-2.73D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-03 CP: 1.01D+00 2.07D-01 8.64D-01 E= -4325.60562268725 Delta-E= -0.012203164863 Rises=F Damp=F DIIS: error= 1.90D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.60562268725 IErMin= 1 ErrMin= 1.53D-02 ErrMax= 1.90D-02 EMaxC= 1.00D+00 BMatC= 2.46D-02 BMatP= 4.86D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02 0.912D-02 0.453D+00 0.537D+00 Coeff: 0.136D-02 0.912D-02 0.453D+00 0.537D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=3.50D-02 DE=-1.22D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.86D-04 CP: 1.01D+00 1.89D-01 9.90D-01 4.82D-01 E= -4325.62051024777 Delta-E= -0.014887560515 Rises=F Damp=F DIIS: error= 3.04D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.62051024777 IErMin= 5 ErrMin= 3.04D-03 ErrMax= 3.04D-03 EMaxC= 1.00D+00 BMatC= 2.14D-03 BMatP= 2.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02-0.255D-02 0.247D+00 0.345D+00 0.415D+00 Coeff: -0.388D-02-0.255D-02 0.247D+00 0.345D+00 0.415D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=1.62D-02 DE=-1.49D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.01D+00 1.82D-01 9.74D-01 5.96D-01 5.38D-01 E= -4325.62247220381 Delta-E= -0.001961956044 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.62247220381 IErMin= 6 ErrMin= 1.46D-03 ErrMax= 1.46D-03 EMaxC= 1.00D+00 BMatC= 1.45D-04 BMatP= 2.14D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02-0.161D-02 0.893D-01 0.850D-01 0.101D+00 0.728D+00 Coeff: -0.133D-02-0.161D-02 0.893D-01 0.850D-01 0.101D+00 0.728D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.89D-05 MaxDP=1.28D-03 DE=-1.96D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.50D-05 CP: 1.01D+00 1.80D-01 9.81D-01 5.86D-01 5.69D-01 CP: 1.07D+00 E= -4325.62256560425 Delta-E= -0.000093400437 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.62256560425 IErMin= 7 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D+00 BMatC= 8.97D-06 BMatP= 1.45D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.231D-04-0.320D-02-0.336D-01-0.517D-01 0.345D+00 Coeff-Com: 0.744D+00 Coeff: -0.119D-03 0.231D-04-0.320D-02-0.336D-01-0.517D-01 0.345D+00 Coeff: 0.744D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=9.22D-04 DE=-9.34D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.01D+00 1.79D-01 9.85D-01 5.80D-01 5.77D-01 CP: 1.32D+00 9.75D-01 E= -4325.62257859833 Delta-E= -0.000012994086 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.62257859833 IErMin= 8 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D+00 BMatC= 2.88D-06 BMatP= 8.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04 0.146D-03-0.901D-02-0.160D-01-0.220D-01 0.903D-01 Coeff-Com: 0.286D+00 0.670D+00 Coeff: 0.105D-04 0.146D-03-0.901D-02-0.160D-01-0.220D-01 0.903D-01 Coeff: 0.286D+00 0.670D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.15D-04 DE=-1.30D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.01D+00 1.80D-01 9.85D-01 5.85D-01 5.85D-01 CP: 1.37D+00 1.04D+00 1.07D+00 E= -4325.62258201264 Delta-E= -0.000003414302 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.62258201264 IErMin= 9 ErrMin= 6.90D-05 ErrMax= 6.90D-05 EMaxC= 1.00D+00 BMatC= 2.55D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-04 0.666D-04-0.602D-02-0.195D-02-0.120D-02-0.474D-01 Coeff-Com: -0.384D-01 0.364D+00 0.731D+00 Coeff: 0.644D-04 0.666D-04-0.602D-02-0.195D-02-0.120D-02-0.474D-01 Coeff: -0.384D-01 0.364D+00 0.731D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.51D-04 DE=-3.41D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 1.01D+00 1.80D-01 9.85D-01 5.87D-01 5.91D-01 CP: 1.42D+00 1.11D+00 1.37D+00 1.18D+00 E= -4325.62258295293 Delta-E= -0.000000940290 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.62258295293 IErMin=10 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D+00 BMatC= 1.82D-07 BMatP= 2.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.252D-04 0.135D-02 0.349D-02 0.484D-02-0.468D-01 Coeff-Com: -0.844D-01-0.378D-01 0.229D+00 0.930D+00 Coeff: 0.115D-04-0.252D-04 0.135D-02 0.349D-02 0.484D-02-0.468D-01 Coeff: -0.844D-01-0.378D-01 0.229D+00 0.930D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.05D-04 DE=-9.40D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.92D-01 CP: 1.45D+00 1.15D+00 1.58D+00 1.49D+00 1.39D+00 E= -4325.62258338884 Delta-E= -0.000000435916 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.62258338884 IErMin=11 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D+00 BMatC= 1.44D-08 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-05-0.211D-04 0.168D-02 0.171D-02 0.221D-02-0.115D-01 Coeff-Com: -0.288D-01-0.726D-01-0.220D-01 0.386D+00 0.743D+00 Coeff: -0.273D-05-0.211D-04 0.168D-02 0.171D-02 0.221D-02-0.115D-01 Coeff: -0.288D-01-0.726D-01-0.220D-01 0.386D+00 0.743D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=8.51D-05 DE=-4.36D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.93D-01 CP: 1.45D+00 1.17D+00 1.65D+00 1.64D+00 1.69D+00 CP: 1.18D+00 E= -4325.62258346461 Delta-E= -0.000000075762 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.62258346461 IErMin=12 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D+00 BMatC= 6.72D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.411D-05-0.114D-04-0.694D-03-0.891D-03 0.185D-01 Coeff-Com: 0.238D-01-0.157D-01-0.111D+00-0.307D+00 0.305D+00 0.109D+01 Coeff: -0.100D-04 0.411D-05-0.114D-04-0.694D-03-0.891D-03 0.185D-01 Coeff: 0.238D-01-0.157D-01-0.111D+00-0.307D+00 0.305D+00 0.109D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=8.74D-05 DE=-7.58D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.63D-07 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.93D-01 CP: 1.45D+00 1.17D+00 1.73D+00 1.77D+00 2.00D+00 CP: 1.72D+00 1.39D+00 E= -4325.62258350113 Delta-E= -0.000000036523 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.62258350113 IErMin=13 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D+00 BMatC= 4.34D-10 BMatP= 6.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-05 0.356D-05-0.236D-03-0.377D-03-0.475D-03 0.572D-02 Coeff-Com: 0.874D-02 0.302D-02-0.259D-01-0.117D+00 0.262D-01 0.269D+00 Coeff-Com: 0.831D+00 Coeff: -0.150D-05 0.356D-05-0.236D-03-0.377D-03-0.475D-03 0.572D-02 Coeff: 0.874D-02 0.302D-02-0.259D-01-0.117D+00 0.262D-01 0.269D+00 Coeff: 0.831D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.64D-07 MaxDP=1.36D-05 DE=-3.65D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.93D-01 CP: 1.45D+00 1.17D+00 1.73D+00 1.79D+00 2.05D+00 CP: 1.82D+00 1.57D+00 1.13D+00 E= -4325.62258350267 Delta-E= -0.000000001544 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.62258350267 IErMin=14 ErrMin= 8.17D-07 ErrMax= 8.17D-07 EMaxC= 1.00D+00 BMatC= 1.49D-10 BMatP= 4.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05 0.128D-05-0.147D-03-0.483D-04-0.386D-04-0.147D-02 Coeff-Com: -0.991D-03 0.597D-02 0.135D-01 0.959D-02-0.577D-01-0.127D+00 Coeff-Com: 0.465D+00 0.693D+00 Coeff: 0.171D-05 0.128D-05-0.147D-03-0.483D-04-0.386D-04-0.147D-02 Coeff: -0.991D-03 0.597D-02 0.135D-01 0.959D-02-0.577D-01-0.127D+00 Coeff: 0.465D+00 0.693D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=5.38D-06 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 8.78D-08 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.93D-01 CP: 1.45D+00 1.17D+00 1.74D+00 1.80D+00 2.07D+00 CP: 1.87D+00 1.65D+00 1.36D+00 8.53D-01 E= -4325.62258350306 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 5.94D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.62258350306 IErMin=15 ErrMin= 5.94D-07 ErrMax= 5.94D-07 EMaxC= 1.00D+00 BMatC= 2.26D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-06-0.577D-07-0.163D-04 0.422D-04 0.814D-04-0.126D-02 Coeff-Com: -0.166D-02 0.107D-02 0.850D-02 0.198D-01-0.209D-01-0.807D-01 Coeff-Com: 0.139D-01 0.200D+00 0.861D+00 Coeff: 0.721D-06-0.577D-07-0.163D-04 0.422D-04 0.814D-04-0.126D-02 Coeff: -0.166D-02 0.107D-02 0.850D-02 0.198D-01-0.209D-01-0.807D-01 Coeff: 0.139D-01 0.200D+00 0.861D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.39D-06 DE=-3.87D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.93D-01 CP: 1.45D+00 1.17D+00 1.74D+00 1.80D+00 2.08D+00 CP: 1.88D+00 1.67D+00 1.43D+00 9.92D-01 1.03D+00 E= -4325.62258350309 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.62258350309 IErMin=16 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D+00 BMatC= 8.41D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-07-0.135D-06 0.790D-05 0.262D-04 0.466D-04-0.254D-03 Coeff-Com: -0.513D-03-0.365D-03 0.201D-02 0.550D-02-0.167D-02-0.171D-01 Coeff-Com: -0.363D-01 0.617D-02 0.340D+00 0.703D+00 Coeff: 0.681D-07-0.135D-06 0.790D-05 0.262D-04 0.466D-04-0.254D-03 Coeff: -0.513D-03-0.365D-03 0.201D-02 0.550D-02-0.167D-02-0.171D-01 Coeff: -0.363D-01 0.617D-02 0.340D+00 0.703D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=4.27D-07 DE=-2.64D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.01D+00 1.80D-01 9.85D-01 5.86D-01 5.93D-01 CP: 1.45D+00 1.17D+00 1.74D+00 1.80D+00 2.08D+00 CP: 1.88D+00 1.68D+00 1.44D+00 1.00D+00 1.12D+00 CP: 8.63D-01 E= -4325.62258350310 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.62258350310 IErMin=17 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D+00 BMatC= 2.16D-13 BMatP= 8.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-08-0.362D-07 0.357D-05 0.341D-05 0.313D-05 0.233D-04 Coeff-Com: 0.487D-06-0.213D-03-0.454D-04 0.142D-04 0.147D-02 0.575D-03 Coeff-Com: -0.117D-01-0.136D-01 0.329D-01 0.234D+00 0.757D+00 Coeff: -0.782D-08-0.362D-07 0.357D-05 0.341D-05 0.313D-05 0.233D-04 Coeff: 0.487D-06-0.213D-03-0.454D-04 0.142D-04 0.147D-02 0.575D-03 Coeff: -0.117D-01-0.136D-01 0.329D-01 0.234D+00 0.757D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=1.52D-07 DE=-1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.62258350 A.U. after 17 cycles Convg = 0.9595D-08 -V/T = 2.0035 KE= 4.310471245271D+03 PE=-1.341224585281D+04 EE= 3.226421361493D+03 Leave Link 502 at Sat Feb 6 19:33:22 2010, MaxMem= 33554432 cpu: 41.1 (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 19:33:22 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 19:33:22 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 19:33:29 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.26123707D+00 4.08923353D-01-3.99992532D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.003938916 0.023177165 -0.002482592 2 17 -0.000272803 -0.006475415 -0.002314731 3 17 -0.005716711 -0.025170001 0.006855255 4 17 0.011598063 -0.013781564 0.000546347 5 6 -0.003601393 -0.005464528 0.030205078 6 6 -0.001409441 -0.023152004 -0.022778206 7 17 -0.001355136 0.005796997 -0.002745380 8 17 0.007057128 0.021975981 -0.009640002 9 17 0.002554530 0.008364755 0.003292916 10 1 -0.004915321 0.014728615 -0.000938686 ------------------------------------------------------------------- Cartesian Forces: Max 0.030205078 RMS 0.012455474 Leave Link 716 at Sat Feb 6 19:33:29 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 0.036675555 RMS 0.014501039 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 = .14501D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.25D-02 DEPred=-3.47D-02 R= 6.48D-01 SS= 1.41D+00 RLast= 9.75D-01 DXNew= 1.4270D+00 2.9259D+00 Trust test= 6.48D-01 RLast= 9.75D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01082 0.01475 0.01785 0.02779 0.03631 Eigenvalues --- 0.04619 0.05341 0.06466 0.07374 0.10181 Eigenvalues --- 0.11234 0.11315 0.11572 0.11880 0.15495 Eigenvalues --- 0.21858 0.23779 0.24548 0.28462 0.29206 Eigenvalues --- 0.29582 0.30087 0.37206 0.522671000.00000 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=-2.54563821D-02 EMin= 1.08151799D-02 Quartic linear search produced a step of -0.17707. Iteration 1 RMS(Cart)= 0.10608847 RMS(Int)= 0.00855526 Iteration 2 RMS(Cart)= 0.00871237 RMS(Int)= 0.00201568 Iteration 3 RMS(Cart)= 0.00006675 RMS(Int)= 0.00201508 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00201508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23950 0.00650 0.00067 0.05166 0.05234 4.29183 R2 4.23454 0.00631 0.01399 0.01230 0.02629 4.26083 R3 4.31494 0.01076 -0.00442 0.04811 0.04370 4.35863 R4 3.61866 0.01508 0.09584 -0.17354 -0.07804 3.54061 R5 3.73139 0.01100 0.12321 -0.24245 -0.11916 3.61223 R6 2.59323 0.02546 -0.00286 0.00989 0.00737 2.60059 R7 3.45411 0.00263 -0.00913 0.03338 0.02425 3.47836 R8 2.04341 -0.00447 -0.00002 -0.00463 -0.00466 2.03876 R9 3.48462 0.00175 -0.01363 0.05237 0.03874 3.52336 R10 3.42808 0.00415 -0.00372 0.02769 0.02397 3.45205 A1 1.60556 -0.03305 -0.01897 -0.01253 -0.02907 1.57648 A2 1.56553 -0.01721 -0.00258 -0.04236 -0.04607 1.51947 A3 2.78062 0.00533 0.00869 -0.00369 0.00340 2.78402 A4 2.77708 -0.01052 0.01135 -0.04824 -0.03454 2.74254 A5 1.60828 0.02768 0.01366 -0.00647 0.00512 1.61339 A6 1.54856 0.03668 0.02253 0.07643 0.10228 1.65085 A7 1.41908 0.01865 0.01062 0.01836 0.02934 1.44842 A8 1.65685 0.01525 -0.00677 0.02950 0.01937 1.67622 A9 2.07400 0.02103 -0.02186 0.11382 0.09082 2.16482 A10 1.77172 -0.00439 -0.01486 0.06135 0.04470 1.81642 A11 2.14723 0.01012 -0.00045 0.01578 0.01409 2.16131 A12 2.10870 -0.00968 -0.00423 -0.03222 -0.03865 2.07005 A13 1.94924 -0.00609 0.01010 -0.03949 -0.03309 1.91615 A14 1.94054 -0.00461 -0.01171 0.02734 0.01405 1.95459 A15 2.02340 0.02776 -0.00410 0.15264 0.14733 2.17074 A16 2.09321 0.00112 0.00024 -0.01739 -0.01857 2.07465 A17 2.15396 0.00463 0.00132 0.00125 -0.00349 2.15047 A18 1.93766 -0.01505 0.00523 -0.07029 -0.07087 1.86679 D1 -1.20052 0.00071 0.00542 -0.08632 -0.08299 -1.28351 D2 0.94371 0.00199 -0.00254 -0.02088 -0.02481 0.91891 D3 0.56940 -0.01670 -0.00855 -0.14217 -0.15140 0.41800 D4 2.71363 -0.01542 -0.01650 -0.07674 -0.09321 2.62042 D5 -2.33780 0.00671 -0.00797 -0.01266 -0.01942 -2.35722 D6 -0.19357 0.00799 -0.01593 0.05278 0.03876 -0.15481 D7 -1.01925 0.00457 0.00788 0.03196 0.03698 -0.98227 D8 1.21548 0.00328 0.00172 0.09097 0.09036 1.30585 D9 -2.62929 0.00200 -0.00193 -0.12938 -0.13017 -2.75946 D10 -0.39456 0.00071 -0.00809 -0.07036 -0.07679 -0.47135 D11 0.76444 -0.01070 -0.01435 -0.04200 -0.05747 0.70696 D12 2.99917 -0.01199 -0.02050 0.01701 -0.00409 2.99508 D13 2.52979 -0.01577 0.02825 -0.14650 -0.11689 2.41290 D14 -0.10785 0.01067 0.00846 0.08025 0.08808 -0.01977 D15 -0.16300 0.00125 0.00943 0.01615 0.02647 -0.13653 D16 -2.80065 0.02770 -0.01036 0.24291 0.23144 -2.56921 Item Value Threshold Converged? Maximum Force 0.036676 0.000450 NO RMS Force 0.014501 0.000300 NO Maximum Displacement 0.408246 0.001800 NO RMS Displacement 0.109988 0.001200 NO Predicted change in Energy=-1.612708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:29 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 -1.054570 0.324226 -0.078905 2 17 0 -0.847759 -1.935240 -0.179518 3 17 0 -3.285535 0.121515 0.177069 4 17 0 1.176877 0.383676 0.501616 5 6 0 -1.049654 2.057128 0.633451 6 6 0 -1.138607 2.116336 -0.738569 7 17 0 0.379920 2.570831 -1.720304 8 17 0 -2.573924 2.825193 -1.618560 9 17 0 -2.341116 2.706165 1.773164 10 1 0 -0.077685 2.149300 1.092500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.271141 0.000000 3 Cl 2.254733 3.209384 0.000000 4 Cl 2.306489 3.152851 4.481873 0.000000 5 C 1.873612 4.079299 2.992332 2.788415 0.000000 6 C 1.911512 4.100292 3.070343 3.146686 1.376175 7 Cl 3.130365 4.917915 4.799451 3.218030 2.801381 8 Cl 3.306631 5.264238 3.322732 4.952237 2.825752 9 Cl 3.280091 5.252211 3.181174 4.403074 1.840671 10 H 2.378527 4.346782 3.903874 2.245105 1.078863 6 7 8 9 10 6 C 0.000000 7 Cl 1.864482 0.000000 8 Cl 1.826745 2.966520 0.000000 9 Cl 2.846530 4.430200 3.401787 0.000000 10 H 2.116472 2.880791 3.746716 2.428276 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6117463 0.4882421 0.3888828 Leave Link 202 at Sat Feb 6 19:33:29 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1534.7061543827 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 19:33:29 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82706 NUsed= 87217 NTot= 87249 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:29 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 19:33:29 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. 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= -4325.81270076628 Leave Link 401 at Sat Feb 6 19:33:31 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. 87114 words used for storage of precomputed grid. IEnd= 155191 IEndB= 155191 NGot= 33554432 MDV= 33432138 LenX= 33432138 LenY= 33415568 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.61658614469 DIIS: error= 1.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.61658614469 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 2.58D-02 BMatP= 2.58D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.58D-02 MaxDP=1.96D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-02 CP: 1.01D+00 E= -4322.49746326628 Delta-E= 3.119122878412 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.21D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.61658614469 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 3.21D-01 EMaxC= 1.00D+00 BMatC= 5.77D+00 BMatP= 2.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D+00 0.674D-03 Coeff: 0.999D+00 0.674D-03 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=2.57D-03 MaxDP=3.05D-02 DE= 3.12D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.81D-03 CP: 9.99D-01 1.66D-02 E= -4325.63200922866 Delta-E= -3.134545962379 Rises=F Damp=F DIIS: error= 8.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.63200922866 IErMin= 3 ErrMin= 8.51D-03 ErrMax= 8.51D-03 EMaxC= 1.00D+00 BMatC= 4.42D-03 BMatP= 2.58D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-01 0.210D-01 0.921D+00 Coeff: 0.585D-01 0.210D-01 0.921D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=7.31D-04 MaxDP=1.01D-02 DE=-3.13D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 4.27D-04 CP: 1.00D+00 4.23D-02 9.78D-01 E= -4325.63365857491 Delta-E= -0.001649346247 Rises=F Damp=F DIIS: error= 4.56D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.63365857491 IErMin= 4 ErrMin= 4.56D-03 ErrMax= 4.56D-03 EMaxC= 1.00D+00 BMatC= 1.45D-03 BMatP= 4.42D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.307D-02 0.415D+00 0.584D+00 Coeff: -0.232D-02 0.307D-02 0.415D+00 0.584D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=7.34D-03 DE=-1.65D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 3.69D-02 1.01D+00 5.97D-01 E= -4325.63448300288 Delta-E= -0.000824427966 Rises=F Damp=F DIIS: error= 6.40D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.63448300288 IErMin= 5 ErrMin= 6.40D-04 ErrMax= 6.40D-04 EMaxC= 1.00D+00 BMatC= 1.70D-04 BMatP= 1.45D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-02 0.136D-05 0.208D+00 0.370D+00 0.425D+00 Coeff: -0.367D-02 0.136D-05 0.208D+00 0.370D+00 0.425D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=4.94D-03 DE=-8.24D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-05 CP: 1.00D+00 3.66D-02 1.01D+00 7.12D-01 5.89D-01 E= -4325.63467133031 Delta-E= -0.000188327438 Rises=F Damp=F DIIS: error= 5.99D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.63467133031 IErMin= 6 ErrMin= 5.99D-04 ErrMax= 5.99D-04 EMaxC= 1.00D+00 BMatC= 2.91D-05 BMatP= 1.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02-0.463D-03 0.106D+00 0.150D+00 0.222D+00 0.525D+00 Coeff: -0.204D-02-0.463D-03 0.106D+00 0.150D+00 0.222D+00 0.525D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=6.70D-04 DE=-1.88D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.03D-05 CP: 1.00D+00 3.54D-02 1.02D+00 7.22D-01 6.42D-01 CP: 9.17D-01 E= -4325.63469749193 Delta-E= -0.000026161613 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.63469749193 IErMin= 7 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 2.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-04-0.689D-04-0.229D-01-0.713D-01-0.562D-01 0.157D+00 Coeff-Com: 0.993D+00 Coeff: 0.441D-04-0.689D-04-0.229D-01-0.713D-01-0.562D-01 0.157D+00 Coeff: 0.993D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.64D-05 MaxDP=7.58D-04 DE=-2.62D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 3.51D-02 1.02D+00 7.25D-01 7.09D-01 CP: 1.25D+00 1.48D+00 E= -4325.63470607113 Delta-E= -0.000008579207 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.63470607113 IErMin= 8 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D+00 BMatC= 1.43D-06 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03 0.558D-04-0.248D-01-0.362D-01-0.323D-01 0.422D-01 Coeff-Com: 0.306D+00 0.745D+00 Coeff: 0.223D-03 0.558D-04-0.248D-01-0.362D-01-0.323D-01 0.422D-01 Coeff: 0.306D+00 0.745D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=3.51D-04 DE=-8.58D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 1.00D+00 3.55D-02 1.02D+00 7.35D-01 7.30D-01 CP: 1.37D+00 1.68D+00 1.32D+00 E= -4325.63470887528 Delta-E= -0.000002804142 Rises=F Damp=F DIIS: error= 6.57D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.63470887528 IErMin= 9 ErrMin= 6.57D-05 ErrMax= 6.57D-05 EMaxC= 1.00D+00 BMatC= 1.62D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03 0.428D-04-0.459D-02 0.928D-02 0.223D-02-0.507D-01 Coeff-Com: -0.291D+00 0.396D+00 0.939D+00 Coeff: 0.139D-03 0.428D-04-0.459D-02 0.928D-02 0.223D-02-0.507D-01 Coeff: -0.291D+00 0.396D+00 0.939D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.96D-04 DE=-2.80D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 3.56D-02 1.02D+00 7.42D-01 7.51D-01 CP: 1.50D+00 1.92D+00 1.98D+00 1.26D+00 E= -4325.63471008251 Delta-E= -0.000001207237 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.63471008251 IErMin=10 ErrMin= 4.84D-05 ErrMax= 4.84D-05 EMaxC= 1.00D+00 BMatC= 2.18D-07 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-04-0.518D-05 0.458D-02 0.955D-02 0.250D-02-0.529D-01 Coeff-Com: -0.194D+00 0.322D-01 0.465D+00 0.733D+00 Coeff: 0.432D-04-0.518D-05 0.458D-02 0.955D-02 0.250D-02-0.529D-01 Coeff: -0.194D+00 0.322D-01 0.465D+00 0.733D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=1.55D-04 DE=-1.21D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.59D-01 CP: 1.55D+00 2.05D+00 2.23D+00 1.46D+00 1.06D+00 E= -4325.63471040845 Delta-E= -0.000000325935 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.63471040845 IErMin=11 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D+00 BMatC= 4.93D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04-0.400D-05 0.269D-02 0.331D-02 0.207D-02-0.122D-01 Coeff-Com: -0.424D-01-0.498D-01 0.608D-01 0.263D+00 0.772D+00 Coeff: -0.162D-04-0.400D-05 0.269D-02 0.331D-02 0.207D-02-0.122D-01 Coeff: -0.424D-01-0.498D-01 0.608D-01 0.263D+00 0.772D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=4.13D-05 DE=-3.26D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 6.83D-07 CP: 1.00D+00 3.54D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.08D+00 2.32D+00 1.55D+00 1.20D+00 CP: 1.12D+00 E= -4325.63471042615 Delta-E= -0.000000017705 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.63471042615 IErMin=11 ErrMin= 6.10D-06 ErrMax= 8.50D-06 EMaxC= 1.00D+00 BMatC= 5.16D-09 BMatP= 4.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-04 0.132D-05 0.525D-03 0.842D-03 0.169D-02 0.455D-02 Coeff-Com: 0.317D-02-0.330D-01-0.388D-01 0.376D-02 0.372D+00 0.685D+00 Coeff: -0.210D-04 0.132D-05 0.525D-03 0.842D-03 0.169D-02 0.455D-02 Coeff: 0.317D-02-0.330D-01-0.388D-01 0.376D-02 0.372D+00 0.685D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.45D-05 DE=-1.77D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.08D+00 2.35D+00 1.59D+00 1.27D+00 CP: 1.22D+00 9.34D-01 E= -4325.63471043170 Delta-E= -0.000000005548 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.63471043170 IErMin=13 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D+00 BMatC= 1.12D-10 BMatP= 4.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-08 0.347D-06-0.406D-03-0.622D-03-0.217D-03 0.426D-02 Coeff-Com: 0.120D-01-0.324D-02-0.280D-01-0.457D-01-0.279D-01 0.211D+00 Coeff-Com: 0.878D+00 Coeff: -0.756D-08 0.347D-06-0.406D-03-0.622D-03-0.217D-03 0.426D-02 Coeff: 0.120D-01-0.324D-02-0.280D-01-0.457D-01-0.279D-01 0.211D+00 Coeff: 0.878D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=5.53D-06 DE=-5.55D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.09D+00 2.36D+00 1.60D+00 1.30D+00 CP: 1.30D+00 1.11D+00 1.16D+00 E= -4325.63471043202 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.63471043202 IErMin=13 ErrMin= 6.07D-07 ErrMax= 1.11D-06 EMaxC= 1.00D+00 BMatC= 9.00D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-05 0.104D-06-0.259D-03-0.295D-03-0.196D-03 0.141D-02 Coeff-Com: 0.405D-02 0.273D-02-0.609D-02-0.197D-01-0.634D-01 0.495D-02 Coeff-Com: 0.429D+00 0.648D+00 Coeff: 0.235D-05 0.104D-06-0.259D-03-0.295D-03-0.196D-03 0.141D-02 Coeff: 0.405D-02 0.273D-02-0.609D-02-0.197D-01-0.634D-01 0.495D-02 Coeff: 0.429D+00 0.648D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.00D-06 DE=-3.17D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 5.09D-08 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.09D+00 2.36D+00 1.60D+00 1.30D+00 CP: 1.31D+00 1.15D+00 1.28D+00 8.81D-01 E= -4325.63471043208 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.63471043208 IErMin=15 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D+00 BMatC= 5.90D-12 BMatP= 9.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-06 0.150D-07-0.505D-04-0.170D-04-0.249D-04-0.114D-03 Coeff-Com: -0.360D-03 0.161D-02 0.234D-02-0.883D-04-0.198D-01-0.340D-01 Coeff-Com: 0.346D-01 0.288D+00 0.728D+00 Coeff: 0.966D-06 0.150D-07-0.505D-04-0.170D-04-0.249D-04-0.114D-03 Coeff: -0.360D-03 0.161D-02 0.234D-02-0.883D-04-0.198D-01-0.340D-01 Coeff: 0.346D-01 0.288D+00 0.728D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=9.23D-07 DE=-6.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.09D+00 2.36D+00 1.60D+00 1.30D+00 CP: 1.31D+00 1.16D+00 1.33D+00 1.04D+00 9.27D-01 E= -4325.63471043211 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.63471043211 IErMin=16 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D+00 BMatC= 1.35D-12 BMatP= 5.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-07-0.205D-07 0.276D-04 0.372D-04 0.996D-05-0.334D-03 Coeff-Com: -0.823D-03 0.242D-03 0.203D-02 0.351D-02 0.369D-02-0.151D-01 Coeff-Com: -0.651D-01-0.518D-02 0.312D+00 0.765D+00 Coeff: 0.470D-07-0.205D-07 0.276D-04 0.372D-04 0.996D-05-0.334D-03 Coeff: -0.823D-03 0.242D-03 0.203D-02 0.351D-02 0.369D-02-0.151D-01 Coeff: -0.651D-01-0.518D-02 0.312D+00 0.765D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.23D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.09D+00 2.36D+00 1.60D+00 1.31D+00 CP: 1.31D+00 1.17D+00 1.35D+00 1.10D+00 1.09D+00 CP: 1.15D+00 E= -4325.63471043211 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4325.63471043211 IErMin=17 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D+00 BMatC= 9.64D-14 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.952D-07-0.380D-08 0.157D-04 0.143D-04 0.609D-05-0.101D-03 Coeff-Com: -0.246D-03-0.103D-03 0.380D-03 0.120D-02 0.400D-02-0.970D-03 Coeff-Com: -0.270D-01-0.392D-01 0.362D-01 0.256D+00 0.770D+00 Coeff: -0.952D-07-0.380D-08 0.157D-04 0.143D-04 0.609D-05-0.101D-03 Coeff: -0.246D-03-0.103D-03 0.380D-03 0.120D-02 0.400D-02-0.970D-03 Coeff: -0.270D-01-0.392D-01 0.362D-01 0.256D+00 0.770D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.78D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 3.91D-09 CP: 1.00D+00 3.55D-02 1.02D+00 7.42D-01 7.60D-01 CP: 1.56D+00 2.09D+00 2.36D+00 1.60D+00 1.31D+00 CP: 1.31D+00 1.17D+00 1.35D+00 1.11D+00 1.15D+00 CP: 1.35D+00 1.18D+00 E= -4325.63471043214 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.63471043214 IErMin=18 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D+00 BMatC= 2.54D-14 BMatP= 9.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-07 0.169D-08-0.336D-05-0.666D-05-0.868D-06 0.736D-04 Coeff-Com: 0.177D-03-0.982D-04-0.529D-03-0.680D-03-0.184D-03 0.413D-02 Coeff-Com: 0.130D-01-0.105D-01-0.855D-01-0.180D+00 0.237D+00 0.102D+01 Coeff: -0.426D-07 0.169D-08-0.336D-05-0.666D-05-0.868D-06 0.736D-04 Coeff: 0.177D-03-0.982D-04-0.529D-03-0.680D-03-0.184D-03 0.413D-02 Coeff: 0.130D-01-0.105D-01-0.855D-01-0.180D+00 0.237D+00 0.102D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=1.69D-07 DE=-3.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.63471043 A.U. after 18 cycles Convg = 0.9334D-08 -V/T = 2.0036 KE= 4.310331069119D+03 PE=-1.338161381552D+04 EE= 3.210941881584D+03 Leave Link 502 at Sat Feb 6 19:34:14 2010, MaxMem= 33554432 cpu: 43.0 (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 19:34:14 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 19:34:14 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 19:34:21 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.20718047D+00 3.38425169D-01-1.70455986D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.005614498 0.002389982 0.002252525 2 17 -0.000927121 -0.003993886 -0.004222721 3 17 0.000776598 -0.005631091 -0.003977067 4 17 0.004611766 -0.008865164 0.000302324 5 6 0.001791889 0.007533331 0.034208253 6 6 0.000582296 -0.004404110 -0.027444178 7 17 -0.000356835 0.002965981 -0.002024531 8 17 -0.001523809 -0.002381674 0.002053847 9 17 0.003782264 0.003265140 -0.002641901 10 1 -0.003122551 0.009121491 0.001493448 ------------------------------------------------------------------- Cartesian Forces: Max 0.034208253 RMS 0.008907824 Leave Link 716 at Sat Feb 6 19:34:21 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 0.024103551 RMS 0.007598843 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 = .75988D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.21D-02 DEPred=-1.61D-02 R= 7.52D-01 SS= 1.41D+00 RLast= 4.87D-01 DXNew= 2.4000D+00 1.4603D+00 Trust test= 7.52D-01 RLast= 4.87D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01199 0.01691 0.02125 0.02796 0.04109 Eigenvalues --- 0.04275 0.05234 0.06199 0.07367 0.09238 Eigenvalues --- 0.10485 0.11285 0.11395 0.11793 0.17608 Eigenvalues --- 0.21682 0.23304 0.24234 0.28247 0.29276 Eigenvalues --- 0.29538 0.34069 0.37303 0.391261000.00000 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=-1.79457855D-02 EMin= 1.19876182D-02 Quartic linear search produced a step of 0.04109. Iteration 1 RMS(Cart)= 0.11727073 RMS(Int)= 0.01171161 Iteration 2 RMS(Cart)= 0.01623736 RMS(Int)= 0.00231400 Iteration 3 RMS(Cart)= 0.00007000 RMS(Int)= 0.00231285 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00231285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29183 0.00408 0.00215 0.06435 0.06650 4.35833 R2 4.26083 -0.00072 0.00108 0.01397 0.01505 4.27588 R3 4.35863 0.00431 0.00180 0.04263 0.04442 4.40306 R4 3.54061 0.02247 -0.00321 0.27546 0.27128 3.81190 R5 3.61223 -0.00305 -0.00490 -0.02518 -0.02949 3.58274 R6 2.60059 0.02410 0.00030 0.06507 0.06598 2.66657 R7 3.47836 -0.00313 0.00100 -0.00852 -0.00752 3.47084 R8 2.03876 -0.00140 -0.00019 -0.00667 -0.00686 2.03189 R9 3.52336 0.00150 0.00159 0.01508 0.01667 3.54003 R10 3.45205 -0.00072 0.00099 0.00549 0.00648 3.45853 A1 1.57648 -0.00691 -0.00119 -0.03059 -0.03547 1.54101 A2 1.51947 -0.01070 -0.00189 -0.05228 -0.05336 1.46611 A3 2.78402 0.00549 0.00014 0.05235 0.05456 2.83858 A4 2.74254 -0.01044 -0.00142 -0.04693 -0.04631 2.69624 A5 1.61339 0.00717 0.00021 0.05936 0.05725 1.67064 A6 1.65085 0.00478 0.00420 -0.00062 0.00310 1.65395 A7 1.44842 0.01268 0.00121 0.06613 0.06905 1.51747 A8 1.67622 0.01348 0.00080 0.06190 0.06202 1.73824 A9 2.16482 0.00301 0.00373 0.06118 0.05898 2.22380 A10 1.81642 0.01266 0.00184 0.10193 0.09864 1.91505 A11 2.16131 0.00225 0.00058 -0.00658 -0.00374 2.15758 A12 2.07005 0.00303 -0.00159 -0.01291 -0.01157 2.05847 A13 1.91615 -0.00651 -0.00136 -0.01965 -0.02834 1.88780 A14 1.95459 0.00511 0.00058 0.02484 0.02566 1.98025 A15 2.17074 -0.00838 0.00605 -0.01879 -0.01041 2.16032 A16 2.07465 0.00258 -0.00076 -0.00681 -0.01129 2.06336 A17 2.15047 -0.00572 -0.00014 -0.04895 -0.05161 2.09887 A18 1.86679 0.00116 -0.00291 -0.01749 -0.02287 1.84392 D1 -1.28351 -0.00508 -0.00341 -0.09924 -0.10504 -1.38855 D2 0.91891 0.00083 -0.00102 0.02548 0.02648 0.94539 D3 0.41800 -0.00343 -0.00622 -0.00621 -0.01380 0.40420 D4 2.62042 0.00247 -0.00383 0.11851 0.11772 2.73814 D5 -2.35722 -0.00080 -0.00080 -0.05068 -0.05361 -2.41083 D6 -0.15481 0.00510 0.00159 0.07404 0.07791 -0.07690 D7 -0.98227 -0.00344 0.00152 -0.00722 -0.00445 -0.98672 D8 1.30585 -0.00456 0.00371 -0.02621 -0.02201 1.28384 D9 -2.75946 0.00915 -0.00535 0.10211 0.09652 -2.66294 D10 -0.47135 0.00803 -0.00316 0.08313 0.07896 -0.39238 D11 0.70696 -0.00299 -0.00236 -0.01293 -0.01458 0.69238 D12 2.99508 -0.00411 -0.00017 -0.03191 -0.03214 2.96294 D13 2.41290 -0.00510 -0.00480 -0.09742 -0.10121 2.31170 D14 -0.01977 -0.00246 0.00362 0.02768 0.02987 0.01009 D15 -0.13653 -0.00059 0.00109 -0.01304 -0.01151 -0.14804 D16 -2.56921 0.00204 0.00951 0.11207 0.11956 -2.44964 Item Value Threshold Converged? Maximum Force 0.024104 0.000450 NO RMS Force 0.007599 0.000300 NO Maximum Displacement 0.411336 0.001800 NO RMS Displacement 0.131275 0.001200 NO Predicted change in Energy=-1.083303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:21 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 -1.047284 0.285012 -0.056584 2 17 0 -0.839176 -2.000262 -0.287612 3 17 0 -3.289626 0.001938 0.050967 4 17 0 1.215984 0.190259 0.488875 5 6 0 -1.043178 2.150918 0.709802 6 6 0 -1.144041 2.067500 -0.695204 7 17 0 0.339212 2.573575 -1.721419 8 17 0 -2.601255 2.761556 -1.557961 9 17 0 -2.323721 2.921663 1.777320 10 1 0 -0.078967 2.366970 1.133761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306330 0.000000 3 Cl 2.262696 3.182474 0.000000 4 Cl 2.329996 3.102417 4.530755 0.000000 5 C 2.017169 4.274195 3.177846 2.999467 0.000000 6 C 1.895907 4.099483 3.070318 3.239721 1.411090 7 Cl 3.151439 4.936029 4.787811 3.366649 2.828511 8 Cl 3.286675 5.233891 3.267721 5.037104 2.818374 9 Cl 3.456071 5.540141 3.526764 4.652974 1.836691 10 H 2.586331 4.655205 4.132088 2.613588 1.075231 6 7 8 9 10 6 C 0.000000 7 Cl 1.873304 0.000000 8 Cl 1.830174 2.951000 0.000000 9 Cl 2.869602 4.410618 3.350636 0.000000 10 H 2.137563 2.893028 3.709852 2.400161 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6131535 0.4576341 0.3771444 Leave Link 202 at Sat Feb 6 19:34:21 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1511.1251940842 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 19:34:21 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:21 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 19:34:21 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. 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= -4325.82671096807 Leave Link 401 at Sat Feb 6 19:34:23 2010, MaxMem= 33554432 cpu: 1.4 (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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.61473389637 DIIS: error= 1.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.61473389637 IErMin= 1 ErrMin= 1.43D-02 ErrMax= 1.43D-02 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 3.57D-02 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-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=2.28D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-02 CP: 1.00D+00 E= -4322.28911069895 Delta-E= 3.325623197417 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.20D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.61473389637 IErMin= 1 ErrMin= 1.43D-02 ErrMax= 3.20D-01 EMaxC= 1.00D+00 BMatC= 5.99D+00 BMatP= 3.57D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.173D-02 Coeff: 0.100D+01-0.173D-02 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=3.51D-03 MaxDP=1.24D-01 DE= 3.33D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.46D-03 CP: 9.93D-01 1.20D-02 E= -4325.62977018036 Delta-E= -3.340659481410 Rises=F Damp=F DIIS: error= 1.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.62977018036 IErMin= 3 ErrMin= 1.27D-02 ErrMax= 1.27D-02 EMaxC= 1.00D+00 BMatC= 1.01D-02 BMatP= 3.57D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-01 0.287D-01 0.875D+00 Coeff: 0.958D-01 0.287D-01 0.875D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=3.77D-02 DE=-3.34D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.79D-04 CP: 9.95D-01 4.47D-02 9.35D-01 E= -4325.63271056305 Delta-E= -0.002940382687 Rises=F Damp=F DIIS: error= 6.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.63271056305 IErMin= 4 ErrMin= 6.03D-03 ErrMax= 6.03D-03 EMaxC= 1.00D+00 BMatC= 4.08D-03 BMatP= 1.01D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02 0.638D-02 0.455D+00 0.543D+00 Coeff: -0.396D-02 0.638D-02 0.455D+00 0.543D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.34D-04 MaxDP=2.67D-02 DE=-2.94D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.57D-04 CP: 9.94D-01 4.24D-02 1.00D+00 5.18D-01 E= -4325.63526603532 Delta-E= -0.002555472269 Rises=F Damp=F DIIS: error= 4.17D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.63526603532 IErMin= 5 ErrMin= 4.17D-03 ErrMax= 4.17D-03 EMaxC= 1.00D+00 BMatC= 1.17D-03 BMatP= 4.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02-0.502D-03 0.267D+00 0.351D+00 0.386D+00 Coeff: -0.417D-02-0.502D-03 0.267D+00 0.351D+00 0.386D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=6.06D-03 DE=-2.56D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 6.45D-05 CP: 9.94D-01 3.63D-02 9.99D-01 6.31D-01 5.71D-01 E= -4325.63607288254 Delta-E= -0.000806847225 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.63607288254 IErMin= 6 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D+00 BMatC= 4.07D-05 BMatP= 1.17D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02-0.588D-03 0.123D+00 0.134D+00 0.125D+00 0.620D+00 Coeff: -0.222D-02-0.588D-03 0.123D+00 0.134D+00 0.125D+00 0.620D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.32D-05 MaxDP=1.87D-03 DE=-8.07D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.87D-05 CP: 9.94D-01 3.52D-02 1.01D+00 6.26D-01 5.97D-01 CP: 9.01D-01 E= -4325.63609522345 Delta-E= -0.000022340902 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.63609522345 IErMin= 7 ErrMin= 3.40D-04 ErrMax= 3.40D-04 EMaxC= 1.00D+00 BMatC= 1.05D-05 BMatP= 4.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03-0.103D-03-0.653D-02-0.446D-01-0.919D-01 0.439D+00 Coeff-Com: 0.704D+00 Coeff: -0.156D-03-0.103D-03-0.653D-02-0.446D-01-0.919D-01 0.439D+00 Coeff: 0.704D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=6.41D-04 DE=-2.23D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 9.94D-01 3.42D-02 1.01D+00 6.33D-01 5.84D-01 CP: 1.26D+00 9.87D-01 E= -4325.63610530222 Delta-E= -0.000010078771 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.63610530222 IErMin= 8 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D+00 BMatC= 2.51D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-04 0.191D-04-0.159D-01-0.305D-01-0.434D-01 0.176D+00 Coeff-Com: 0.351D+00 0.562D+00 Coeff: 0.630D-04 0.191D-04-0.159D-01-0.305D-01-0.434D-01 0.176D+00 Coeff: 0.351D+00 0.562D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.05D-04 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.23D-06 CP: 9.94D-01 3.45D-02 1.01D+00 6.37D-01 6.02D-01 CP: 1.32D+00 1.03D+00 9.46D-01 E= -4325.63610739042 Delta-E= -0.000002088202 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.63610739042 IErMin= 9 ErrMin= 4.93D-05 ErrMax= 4.93D-05 EMaxC= 1.00D+00 BMatC= 2.17D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03 0.334D-04-0.849D-02-0.486D-02 0.430D-02-0.240D-01 Coeff-Com: -0.450D-02 0.230D+00 0.808D+00 Coeff: 0.117D-03 0.334D-04-0.849D-02-0.486D-02 0.430D-02-0.240D-01 Coeff: -0.450D-02 0.230D+00 0.808D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.38D-04 DE=-2.09D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.90D-06 CP: 9.94D-01 3.47D-02 1.01D+00 6.40D-01 6.15D-01 CP: 1.36D+00 1.10D+00 1.20D+00 1.28D+00 E= -4325.63610782109 Delta-E= -0.000000430673 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.63610782109 IErMin=10 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D+00 BMatC= 5.04D-08 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-04 0.345D-05 0.118D-02 0.510D-02 0.891D-02-0.542D-01 Coeff-Com: -0.867D-01-0.514D-01 0.271D+00 0.906D+00 Coeff: 0.262D-04 0.345D-05 0.118D-02 0.510D-02 0.891D-02-0.542D-01 Coeff: -0.867D-01-0.514D-01 0.271D+00 0.906D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=1.03D-04 DE=-4.31D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.40D+00 1.15D+00 1.36D+00 1.60D+00 1.19D+00 E= -4325.63610795492 Delta-E= -0.000000133823 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.63610795492 IErMin=11 ErrMin= 6.13D-06 ErrMax= 6.13D-06 EMaxC= 1.00D+00 BMatC= 5.31D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-05-0.236D-05 0.154D-02 0.221D-02 0.169D-02-0.171D-01 Coeff-Com: -0.287D-01-0.452D-01-0.173D-01 0.346D+00 0.757D+00 Coeff: -0.343D-05-0.236D-05 0.154D-02 0.221D-02 0.169D-02-0.171D-01 Coeff: -0.287D-01-0.452D-01-0.173D-01 0.346D+00 0.757D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.37D-06 MaxDP=4.12D-05 DE=-1.34D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 7.01D-07 CP: 9.94D-01 3.46D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.16D+00 1.41D+00 1.70D+00 1.44D+00 CP: 1.23D+00 E= -4325.63610797362 Delta-E= -0.000000018706 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.63610797362 IErMin=11 ErrMin= 6.13D-06 ErrMax= 6.13D-06 EMaxC= 1.00D+00 BMatC= 2.84D-09 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04-0.471D-06 0.273D-03-0.290D-03-0.111D-02 0.868D-02 Coeff-Com: 0.138D-01-0.508D-02-0.893D-01-0.139D+00 0.309D+00 0.903D+00 Coeff: -0.121D-04-0.471D-06 0.273D-03-0.290D-03-0.111D-02 0.868D-02 Coeff: 0.138D-01-0.508D-02-0.893D-01-0.139D+00 0.309D+00 0.903D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.42D-05 DE=-1.87D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.26D-07 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.16D+00 1.44D+00 1.77D+00 1.60D+00 CP: 1.60D+00 1.24D+00 E= -4325.63610798190 Delta-E= -0.000000008275 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.63610798190 IErMin=13 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D+00 BMatC= 1.95D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-05 0.148D-06-0.244D-03-0.530D-03-0.624D-03 0.612D-02 Coeff-Com: 0.105D-01 0.712D-02-0.257D-01-0.119D+00-0.504D-01 0.314D+00 Coeff-Com: 0.859D+00 Coeff: -0.331D-05 0.148D-06-0.244D-03-0.530D-03-0.624D-03 0.612D-02 Coeff: 0.105D-01 0.712D-02-0.257D-01-0.119D+00-0.504D-01 0.314D+00 Coeff: 0.859D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.25D-07 MaxDP=1.56D-05 DE=-8.27D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.17D+00 1.44D+00 1.80D+00 1.66D+00 CP: 1.77D+00 1.58D+00 1.30D+00 E= -4325.63610798324 Delta-E= -0.000000001346 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.63610798324 IErMin=14 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D+00 BMatC= 1.46D-10 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-05-0.513D-08-0.259D-03-0.292D-03-0.149D-03 0.906D-03 Coeff-Com: 0.215D-02 0.682D-02 0.140D-01-0.257D-01-0.134D+00-0.996D-01 Coeff-Com: 0.516D+00 0.720D+00 Coeff: 0.281D-05-0.513D-08-0.259D-03-0.292D-03-0.149D-03 0.906D-03 Coeff: 0.215D-02 0.682D-02 0.140D-01-0.257D-01-0.134D+00-0.996D-01 Coeff: 0.516D+00 0.720D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=7.80D-06 DE=-1.35D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 8.57D-08 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.17D+00 1.44D+00 1.80D+00 1.69D+00 CP: 1.86D+00 1.75D+00 1.63D+00 9.51D-01 E= -4325.63610798367 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.63610798367 IErMin=15 ErrMin= 2.60D-07 ErrMax= 2.60D-07 EMaxC= 1.00D+00 BMatC= 6.91D-12 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-06-0.159D-07 0.465D-04 0.922D-04 0.878D-04-0.104D-02 Coeff-Com: -0.200D-02-0.694D-03 0.426D-02 0.219D-01 0.770D-02-0.533D-01 Coeff-Com: -0.176D+00 0.108D-01 0.119D+01 Coeff: 0.515D-06-0.159D-07 0.465D-04 0.922D-04 0.878D-04-0.104D-02 Coeff: -0.200D-02-0.694D-03 0.426D-02 0.219D-01 0.770D-02-0.533D-01 Coeff: -0.176D+00 0.108D-01 0.119D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=3.29D-06 DE=-4.24D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.17D+00 1.44D+00 1.80D+00 1.69D+00 CP: 1.89D+00 1.84D+00 1.79D+00 1.20D+00 1.43D+00 E= -4325.63610798375 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.63610798375 IErMin=16 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D+00 BMatC= 1.39D-12 BMatP= 6.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-06 0.860D-08 0.416D-04 0.590D-04 0.576D-04-0.371D-03 Coeff-Com: -0.844D-03-0.907D-03-0.491D-03 0.890D-02 0.165D-01-0.613D-02 Coeff-Com: -0.982D-01-0.641D-01 0.340D+00 0.806D+00 Coeff: -0.162D-06 0.860D-08 0.416D-04 0.590D-04 0.576D-04-0.371D-03 Coeff: -0.844D-03-0.907D-03-0.491D-03 0.890D-02 0.165D-01-0.613D-02 Coeff: -0.982D-01-0.641D-01 0.340D+00 0.806D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=4.94D-07 DE=-8.82D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.17D+00 1.44D+00 1.80D+00 1.69D+00 CP: 1.89D+00 1.85D+00 1.82D+00 1.24D+00 1.56D+00 CP: 1.07D+00 E= -4325.63610798374 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4325.63610798375 IErMin=17 ErrMin= 6.79D-08 ErrMax= 6.79D-08 EMaxC= 1.00D+00 BMatC= 3.46D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-06 0.611D-08 0.879D-05 0.484D-05 0.359D-05 0.132D-04 Coeff-Com: -0.176D-04-0.179D-03-0.871D-03 0.108D-03 0.502D-02 0.520D-02 Coeff-Com: -0.110D-01-0.259D-01-0.520D-01 0.309D+00 0.770D+00 Coeff: -0.107D-06 0.611D-08 0.879D-05 0.484D-05 0.359D-05 0.132D-04 Coeff: -0.176D-04-0.179D-03-0.871D-03 0.108D-03 0.502D-02 0.520D-02 Coeff: -0.110D-01-0.259D-01-0.520D-01 0.309D+00 0.770D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.59D-07 DE= 1.55D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 3.47D-09 CP: 9.94D-01 3.47D-02 1.01D+00 6.41D-01 6.18D-01 CP: 1.41D+00 1.17D+00 1.44D+00 1.80D+00 1.70D+00 CP: 1.89D+00 1.85D+00 1.83D+00 1.26D+00 1.60D+00 CP: 1.21D+00 9.51D-01 E= -4325.63610798374 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4325.63610798375 IErMin=18 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D+00 BMatC= 2.20D-14 BMatP= 3.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-07 0.253D-08-0.837D-06-0.460D-05-0.502D-05 0.470D-04 Coeff-Com: 0.862D-04 0.413D-04-0.326D-03-0.100D-02 0.160D-03 0.321D-02 Coeff-Com: 0.648D-02-0.298D-02-0.618D-01 0.375D-01 0.330D+00 0.689D+00 Coeff: -0.277D-07 0.253D-08-0.837D-06-0.460D-05-0.502D-05 0.470D-04 Coeff: 0.862D-04 0.413D-04-0.326D-03-0.100D-02 0.160D-03 0.321D-02 Coeff: 0.648D-02-0.298D-02-0.618D-01 0.375D-01 0.330D+00 0.689D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=3.79D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.63610798 A.U. after 18 cycles Convg = 0.2936D-08 -V/T = 2.0036 KE= 4.310061218771D+03 PE=-1.333419952457D+04 EE= 3.187377003732D+03 Leave Link 502 at Sat Feb 6 19:35:05 2010, MaxMem= 33554432 cpu: 42.4 (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 19:35:05 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 19:35:05 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 19:35:12 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.17266276D+00 5.23543319D-01 2.19597638D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000293775 0.017652730 0.015360197 2 17 -0.002570242 0.001470591 -0.004690131 3 17 0.003890082 0.001339596 0.002176457 4 17 -0.007587453 0.006773235 0.001159196 5 6 0.004482648 -0.014362858 -0.007445682 6 6 0.000247011 -0.000722077 -0.004439579 7 17 0.002184873 -0.000768644 0.001318035 8 17 -0.004035732 -0.001609661 -0.000544167 9 17 0.000256365 -0.005496553 -0.004406329 10 1 0.003426223 -0.004276359 0.001512002 ------------------------------------------------------------------- Cartesian Forces: Max 0.017652730 RMS 0.006097156 Leave Link 716 at Sat Feb 6 19:35:12 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 0.024834082 RMS 0.005683919 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 = .56839D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.40D-03 DEPred=-1.08D-02 R= 1.29D-01 Trust test= 1.29D-01 RLast= 4.50D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.01688 0.02199 0.02480 0.04404 Eigenvalues --- 0.04629 0.06435 0.06841 0.07497 0.09510 Eigenvalues --- 0.11158 0.11338 0.11783 0.13375 0.18078 Eigenvalues --- 0.20643 0.23225 0.26975 0.28263 0.29317 Eigenvalues --- 0.29868 0.32529 0.37114 0.388791000.00000 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=-3.02969156D-03 EMin= 1.06181239D-02 Quartic linear search produced a step of -0.48426. Iteration 1 RMS(Cart)= 0.07649244 RMS(Int)= 0.00213846 Iteration 2 RMS(Cart)= 0.00196334 RMS(Int)= 0.00094824 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00094824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35833 -0.00122 -0.03220 0.02015 -0.01205 4.34628 R2 4.27588 -0.00392 -0.00729 -0.01757 -0.02485 4.25102 R3 4.40306 -0.00737 -0.02151 -0.00870 -0.03021 4.37285 R4 3.81190 -0.02483 -0.13137 -0.04737 -0.17873 3.63316 R5 3.58274 -0.00447 0.01428 -0.05066 -0.03616 3.54658 R6 2.66657 0.00185 -0.03195 0.04493 0.01268 2.67925 R7 3.47084 -0.00504 0.00364 -0.01255 -0.00890 3.46194 R8 2.03189 0.00280 0.00332 0.00065 0.00398 2.03587 R9 3.54003 0.00080 -0.00807 0.01020 0.00212 3.54216 R10 3.45853 0.00286 -0.00314 0.00728 0.00414 3.46267 A1 1.54101 0.00097 0.01718 -0.01848 0.00112 1.54214 A2 1.46611 0.01079 0.02584 -0.00079 0.02556 1.49167 A3 2.83858 0.00440 -0.02642 0.03458 0.00720 2.84577 A4 2.69624 -0.00845 0.02243 -0.05585 -0.03440 2.66183 A5 1.67064 -0.00189 -0.02772 0.00152 -0.02526 1.64538 A6 1.65395 0.00012 -0.00150 0.02445 0.02425 1.67820 A7 1.51747 -0.00956 -0.03344 0.00323 -0.03159 1.48588 A8 1.73824 -0.00655 -0.03003 0.04363 0.01496 1.75320 A9 2.22380 -0.00714 -0.02856 0.00454 -0.02174 2.20206 A10 1.91505 -0.00110 -0.04777 0.02984 -0.01607 1.89899 A11 2.15758 -0.00211 0.00181 -0.01585 -0.01523 2.14235 A12 2.05847 -0.00135 0.00561 0.01992 0.02513 2.08360 A13 1.88780 0.00483 0.01373 -0.01632 0.00001 1.88781 A14 1.98025 0.00362 -0.01242 0.02246 0.00969 1.98994 A15 2.16032 -0.00222 0.00504 -0.02237 -0.01827 2.14205 A16 2.06336 0.00122 0.00547 -0.00302 0.00326 2.06661 A17 2.09887 0.00340 0.02499 -0.00471 0.02012 2.11899 A18 1.84392 0.00109 0.01107 0.01253 0.02438 1.86830 D1 -1.38855 -0.00143 0.05087 -0.03447 0.01742 -1.37113 D2 0.94539 -0.00325 -0.01282 -0.01578 -0.02908 0.91630 D3 0.40420 -0.00068 0.00668 -0.06471 -0.05740 0.34680 D4 2.73814 -0.00250 -0.05701 -0.04602 -0.10390 2.63424 D5 -2.41083 0.00140 0.02596 0.02618 0.05298 -2.35785 D6 -0.07690 -0.00042 -0.03773 0.04487 0.00648 -0.07042 D7 -0.98672 -0.00523 0.00216 -0.04323 -0.04108 -1.02780 D8 1.28384 -0.00145 0.01066 -0.01998 -0.00952 1.27432 D9 -2.66294 -0.00518 -0.04674 -0.03461 -0.08094 -2.74388 D10 -0.39238 -0.00139 -0.03824 -0.01136 -0.04938 -0.44176 D11 0.69238 0.00290 0.00706 0.02545 0.03198 0.72436 D12 2.96294 0.00668 0.01556 0.04870 0.06354 3.02648 D13 2.31170 0.00608 0.04901 -0.02327 0.02542 2.33712 D14 0.01009 -0.00155 -0.01446 -0.03488 -0.04867 -0.03858 D15 -0.14804 0.00198 0.00557 0.00247 0.00766 -0.14038 D16 -2.44964 -0.00565 -0.05790 -0.00914 -0.06643 -2.51607 Item Value Threshold Converged? Maximum Force 0.024834 0.000450 NO RMS Force 0.005684 0.000300 NO Maximum Displacement 0.252826 0.001800 NO RMS Displacement 0.076555 0.001200 NO Predicted change in Energy=-3.615234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:12 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 -1.044363 0.331057 -0.072434 2 17 0 -0.859616 -1.945962 -0.338572 3 17 0 -3.262159 0.055939 0.184757 4 17 0 1.170796 0.248422 0.591560 5 6 0 -1.032068 2.102267 0.675234 6 6 0 -1.134922 2.083243 -0.738701 7 17 0 0.359523 2.593610 -1.748473 8 17 0 -2.613692 2.741428 -1.597529 9 17 0 -2.322485 2.829853 1.753004 10 1 0 -0.073067 2.279274 1.133097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.299951 0.000000 3 Cl 2.249545 3.170756 0.000000 4 Cl 2.314011 3.130981 4.455741 0.000000 5 C 1.922587 4.176804 3.066159 2.880338 0.000000 6 C 1.876770 4.058372 3.080238 3.233032 1.417798 7 Cl 3.146292 4.907325 4.826358 3.410839 2.837657 8 Cl 3.255549 5.160754 3.287689 5.032846 2.841745 9 Cl 3.348104 5.415079 3.322196 4.496192 1.831979 10 H 2.488427 4.542806 4.001609 2.442297 1.077336 6 7 8 9 10 6 C 0.000000 7 Cl 1.874428 0.000000 8 Cl 1.832364 2.980712 0.000000 9 Cl 2.859428 4.416935 3.364326 0.000000 10 H 2.160924 2.930766 3.758282 2.397353 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6098391 0.4717315 0.3877135 Leave Link 202 at Sat Feb 6 19:35:12 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1524.2495600142 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 19:35:12 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:12 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 19:35:13 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. 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= -4325.82883370017 Leave Link 401 at Sat Feb 6 19:35:14 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.63490959333 DIIS: error= 6.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.63490959333 IErMin= 1 ErrMin= 6.43D-03 ErrMax= 6.43D-03 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.43D-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=1.95D-03 MaxDP=5.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-03 CP: 1.00D+00 E= -4325.64005801961 Delta-E= -0.005148426289 Rises=F Damp=F DIIS: error= 4.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64005801961 IErMin= 2 ErrMin= 4.50D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.118D+00 0.882D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.112D+00 0.888D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=3.02D-02 DE=-5.15D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 8.47D-04 CP: 1.00D+00 8.68D-01 E= -4325.62309179282 Delta-E= 0.016966226793 Rises=F Damp=F DIIS: error= 2.39D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64005801961 IErMin= 2 ErrMin= 4.50D-03 ErrMax= 2.39D-02 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.45D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.886D+00 0.114D+00 Coeff: 0.000D+00 0.886D+00 0.114D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.06D-04 MaxDP=1.32D-02 DE= 1.70D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.00D+00 9.68D-01 4.72D-01 E= -4325.63911257663 Delta-E= -0.016020783805 Rises=F Damp=F DIIS: error= 7.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64005801961 IErMin= 2 ErrMin= 4.50D-03 ErrMax= 7.03D-03 EMaxC= 1.00D-01 BMatC= 3.28D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 1.07D-01 WtEn= 8.93D-01 Coeff-Com: -0.602D-02 0.543D+00-0.489D-01 0.512D+00 Coeff-En: 0.000D+00 0.611D+00 0.000D+00 0.389D+00 Coeff: -0.642D-03 0.604D+00-0.521D-02 0.402D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.56D-04 MaxDP=1.15D-02 DE=-1.60D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.99D-05 CP: 1.00D+00 1.03D+00 2.04D-01 8.50D-01 E= -4325.64102886456 Delta-E= -0.001916287931 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64102886456 IErMin= 5 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: -0.222D-02 0.128D+00 0.624D-01-0.867D-01 0.899D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-02 0.127D+00 0.622D-01-0.864D-01 0.899D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=8.90D-04 DE=-1.92D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.74D-05 CP: 1.00D+00 1.04D+00 2.20D-01 7.71D-01 1.31D+00 E= -4325.64104633780 Delta-E= -0.000017473241 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64104633780 IErMin= 6 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.110D-03-0.451D-01 0.467D-01-0.170D+00 0.602D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.304D-01 0.970D+00 Coeff: -0.109D-03-0.451D-01 0.466D-01-0.169D+00 0.601D+00 0.566D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=7.21D-04 DE=-1.75D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.05D+00 2.21D-01 7.86D-01 1.55D+00 CP: 8.25D-01 E= -4325.64105079534 Delta-E= -0.000004457544 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64105079534 IErMin= 7 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.05D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.287D-03-0.426D-01 0.650D-02-0.591D-01 0.146D+00 0.286D+00 Coeff-Com: 0.663D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.287D-03-0.425D-01 0.650D-02-0.591D-01 0.146D+00 0.285D+00 Coeff: 0.664D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.97D-04 DE=-4.46D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 5.48D-06 CP: 1.00D+00 1.05D+00 2.18D-01 8.19D-01 1.63D+00 CP: 9.85D-01 1.02D+00 E= -4325.64105203761 Delta-E= -0.000001242262 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64105203761 IErMin= 8 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 8.89D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.109D-01-0.519D-02 0.548D-02-0.524D-01 0.129D-01 Coeff-Com: 0.304D+00 0.745D+00 Coeff: 0.162D-03-0.109D-01-0.519D-02 0.548D-02-0.524D-01 0.129D-01 Coeff: 0.304D+00 0.745D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=9.49D-05 DE=-1.24D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.05D+00 2.18D-01 8.27D-01 1.69D+00 CP: 1.08D+00 1.21D+00 1.10D+00 E= -4325.64105222861 Delta-E= -0.000000191001 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64105222861 IErMin= 8 ErrMin= 2.57D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 8.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04 0.589D-02-0.207D-02 0.150D-01-0.611D-01-0.787D-01 Coeff-Com: -0.488D-01 0.320D+00 0.849D+00 Coeff: 0.120D-04 0.589D-02-0.207D-02 0.150D-01-0.611D-01-0.787D-01 Coeff: -0.488D-01 0.320D+00 0.849D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.18D-06 MaxDP=7.05D-05 DE=-1.91D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.05D+00 2.20D-01 8.28D-01 1.72D+00 CP: 1.13D+00 1.35D+00 1.42D+00 1.24D+00 E= -4325.64105232057 Delta-E= -0.000000091963 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64105232057 IErMin=10 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.339D-02-0.335D-03 0.473D-02-0.134D-01-0.274D-01 Coeff-Com: -0.556D-01-0.504D-02 0.263D+00 0.830D+00 Coeff: -0.171D-04 0.339D-02-0.335D-03 0.473D-02-0.134D-01-0.274D-01 Coeff: -0.556D-01-0.504D-02 0.263D+00 0.830D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.01D-05 DE=-9.20D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.69D-07 CP: 1.00D+00 1.05D+00 2.20D-01 8.29D-01 1.73D+00 CP: 1.14D+00 1.39D+00 1.53D+00 1.46D+00 1.22D+00 E= -4325.64105233009 Delta-E= -0.000000009518 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64105233009 IErMin=11 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.151D-03 0.148D-03-0.136D-02 0.992D-02 0.853D-02 Coeff-Com: -0.884D-02-0.888D-01-0.110D+00 0.388D+00 0.802D+00 Coeff: -0.145D-04 0.151D-03 0.148D-03-0.136D-02 0.992D-02 0.853D-02 Coeff: -0.884D-02-0.888D-01-0.110D+00 0.388D+00 0.802D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.54D-07 MaxDP=1.74D-05 DE=-9.52D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 1.00D+00 1.05D+00 2.19D-01 8.30D-01 1.73D+00 CP: 1.15D+00 1.40D+00 1.57D+00 1.57D+00 1.59D+00 CP: 1.21D+00 E= -4325.64105233308 Delta-E= -0.000000002994 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64105233308 IErMin=12 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-05-0.635D-03 0.204D-03-0.131D-02 0.429D-02 0.631D-02 Coeff-Com: 0.861D-02-0.157D-01-0.648D-01-0.709D-01 0.137D+00 0.997D+00 Coeff: 0.105D-05-0.635D-03 0.204D-03-0.131D-02 0.429D-02 0.631D-02 Coeff: 0.861D-02-0.157D-01-0.648D-01-0.709D-01 0.137D+00 0.997D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.74D-07 MaxDP=9.12D-06 DE=-2.99D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.05D+00 2.19D-01 8.29D-01 1.73D+00 CP: 1.15D+00 1.41D+00 1.59D+00 1.62D+00 1.76D+00 CP: 1.53D+00 1.36D+00 E= -4325.64105233369 Delta-E= -0.000000000610 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64105233369 IErMin=13 ErrMin= 6.24D-07 ErrMax= 6.24D-07 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 1.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-05-0.426D-03 0.102D-03-0.504D-03 0.325D-03 0.186D-02 Coeff-Com: 0.667D-02 0.103D-01-0.144D-01-0.130D+00-0.104D+00 0.628D+00 Coeff-Com: 0.602D+00 Coeff: 0.399D-05-0.426D-03 0.102D-03-0.504D-03 0.325D-03 0.186D-02 Coeff: 0.667D-02 0.103D-01-0.144D-01-0.130D+00-0.104D+00 0.628D+00 Coeff: 0.602D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.67D-06 DE=-6.10D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.93D-08 CP: 1.00D+00 1.05D+00 2.19D-01 8.29D-01 1.73D+00 CP: 1.15D+00 1.41D+00 1.59D+00 1.64D+00 1.83D+00 CP: 1.65D+00 1.67D+00 8.69D-01 E= -4325.64105233385 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64105233385 IErMin=14 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 4.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-07 0.143D-03-0.794D-04 0.386D-03-0.131D-02-0.148D-02 Coeff-Com: -0.154D-02 0.728D-02 0.154D-01-0.518D-02-0.594D-01-0.163D+00 Coeff-Com: 0.863D-01 0.112D+01 Coeff: -0.311D-07 0.143D-03-0.794D-04 0.386D-03-0.131D-02-0.148D-02 Coeff: -0.154D-02 0.728D-02 0.154D-01-0.518D-02-0.594D-01-0.163D+00 Coeff: 0.863D-01 0.112D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.36D-06 DE=-1.56D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 1.05D+00 2.19D-01 8.29D-01 1.73D+00 CP: 1.15D+00 1.41D+00 1.59D+00 1.64D+00 1.87D+00 CP: 1.73D+00 1.87D+00 1.12D+00 1.29D+00 E= -4325.64105233388 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64105233388 IErMin=15 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-06 0.709D-04-0.269D-04 0.136D-03-0.386D-03-0.559D-03 Coeff-Com: -0.106D-02 0.139D-02 0.584D-02 0.770D-02-0.779D-02-0.908D-01 Coeff-Com: -0.175D-01 0.297D+00 0.806D+00 Coeff: -0.277D-06 0.709D-04-0.269D-04 0.136D-03-0.386D-03-0.559D-03 Coeff: -0.106D-02 0.139D-02 0.584D-02 0.770D-02-0.779D-02-0.908D-01 Coeff: -0.175D-01 0.297D+00 0.806D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=3.03D-07 DE=-3.37D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.02D-09 CP: 1.00D+00 1.05D+00 2.19D-01 8.29D-01 1.73D+00 CP: 1.15D+00 1.41D+00 1.59D+00 1.65D+00 1.87D+00 CP: 1.74D+00 1.90D+00 1.15D+00 1.39D+00 1.12D+00 E= -4325.64105233387 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.64105233388 IErMin=16 ErrMin= 2.84D-08 ErrMax= 2.84D-08 EMaxC= 1.00D-01 BMatC= 6.65D-14 BMatP= 3.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-07 0.318D-05 0.304D-05-0.134D-04 0.647D-04 0.233D-04 Coeff-Com: -0.180D-03-0.571D-03-0.790D-04 0.344D-02 0.574D-02-0.960D-02 Coeff-Com: -0.198D-01-0.558D-01 0.309D+00 0.768D+00 Coeff: -0.625D-07 0.318D-05 0.304D-05-0.134D-04 0.647D-04 0.233D-04 Coeff: -0.180D-03-0.571D-03-0.790D-04 0.344D-02 0.574D-02-0.960D-02 Coeff: -0.198D-01-0.558D-01 0.309D+00 0.768D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=1.08D-07 DE= 1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64105233 A.U. after 16 cycles Convg = 0.7006D-08 -V/T = 2.0036 KE= 4.310141746367D+03 PE=-1.336042047734D+04 EE= 3.200388118627D+03 Leave Link 502 at Sat Feb 6 19:35:52 2010, MaxMem= 33554432 cpu: 38.1 (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 19:35:52 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 19:35:52 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 19:35:59 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.18656056D+00 4.23747010D-01 8.11658732D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001384180 0.001499469 0.012445515 2 17 -0.000857983 -0.000512925 -0.005420477 3 17 0.000766878 -0.000776525 -0.000558986 4 17 -0.002568218 0.002073544 -0.001176569 5 6 0.002418351 -0.000307381 -0.002852864 6 6 0.002633519 0.000701983 -0.001408920 7 17 -0.001131243 -0.001221606 0.002191014 8 17 0.000040527 -0.001081550 0.000527316 9 17 -0.000657420 -0.000992077 -0.001699607 10 1 0.000739768 0.000617068 -0.002046423 ------------------------------------------------------------------- Cartesian Forces: Max 0.012445515 RMS 0.002858655 Leave Link 716 at Sat Feb 6 19:35:59 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 0.009013488 RMS 0.002533880 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 = .25339D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.94D-03 DEPred=-3.62D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.4560D+00 8.6938D-01 Trust test= 1.37D+00 RLast= 2.90D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01039 0.01718 0.02441 0.02563 0.04362 Eigenvalues --- 0.04624 0.06256 0.06623 0.07404 0.09012 Eigenvalues --- 0.10761 0.11292 0.11350 0.11902 0.18017 Eigenvalues --- 0.19411 0.23375 0.23826 0.28306 0.29304 Eigenvalues --- 0.30009 0.34306 0.37550 0.396501000.00000 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=-2.17133366D-03 EMin= 1.03869983D-02 Quartic linear search produced a step of 0.07444. Iteration 1 RMS(Cart)= 0.03456536 RMS(Int)= 0.00285163 Iteration 2 RMS(Cart)= 0.00292053 RMS(Int)= 0.00097327 Iteration 3 RMS(Cart)= 0.00004210 RMS(Int)= 0.00097298 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00097298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34628 0.00107 -0.00090 0.01646 0.01556 4.36184 R2 4.25102 -0.00073 -0.00185 -0.01102 -0.01287 4.23815 R3 4.37285 -0.00287 -0.00225 -0.02863 -0.03088 4.34197 R4 3.63316 -0.00159 -0.01330 -0.03244 -0.04604 3.58712 R5 3.54658 -0.00117 -0.00269 -0.03716 -0.03982 3.50676 R6 2.67925 -0.00330 0.00094 0.00343 0.00473 2.68398 R7 3.46194 -0.00092 -0.00066 -0.00659 -0.00725 3.45469 R8 2.03587 -0.00012 0.00030 -0.00048 -0.00018 2.03569 R9 3.54216 -0.00242 0.00016 -0.00628 -0.00613 3.53603 R10 3.46267 -0.00067 0.00031 0.00011 0.00042 3.46308 A1 1.54214 -0.00148 0.00008 -0.01091 -0.01263 1.52951 A2 1.49167 0.00534 0.00190 0.01510 0.01716 1.50883 A3 2.84577 0.00901 0.00054 0.05889 0.05745 2.90322 A4 2.66183 -0.00830 -0.00256 -0.07119 -0.07169 2.59014 A5 1.64538 0.00095 -0.00188 0.02383 0.02020 1.66558 A6 1.67820 0.00194 0.00181 0.01530 0.01691 1.69511 A7 1.48588 -0.00084 -0.00235 0.00664 0.00526 1.49114 A8 1.75320 -0.00285 0.00111 -0.00968 -0.00909 1.74411 A9 2.20206 -0.00183 -0.00162 -0.00482 -0.00647 2.19559 A10 1.89899 0.00056 -0.00120 0.02580 0.02434 1.92333 A11 2.14235 0.00115 -0.00113 -0.01194 -0.01181 2.13054 A12 2.08360 -0.00295 0.00187 -0.01705 -0.01660 2.06700 A13 1.88781 0.00162 0.00000 0.01128 0.01086 1.89868 A14 1.98994 0.00060 0.00072 0.00253 0.00343 1.99337 A15 2.14205 -0.00207 -0.00136 -0.00932 -0.01066 2.13139 A16 2.06661 0.00075 0.00024 -0.01078 -0.00852 2.05810 A17 2.11899 -0.00143 0.00150 0.00521 0.00466 2.12366 A18 1.86830 0.00134 0.00181 0.00932 0.01107 1.87937 D1 -1.37113 -0.00295 0.00130 -0.08950 -0.08948 -1.46060 D2 0.91630 -0.00155 -0.00216 -0.04347 -0.04685 0.86945 D3 0.34680 0.00015 -0.00427 -0.01502 -0.01926 0.32755 D4 2.63424 0.00155 -0.00773 0.03100 0.02337 2.65761 D5 -2.35785 -0.00107 0.00394 -0.04437 -0.04050 -2.39835 D6 -0.07042 0.00032 0.00048 0.00166 0.00212 -0.06830 D7 -1.02780 -0.00262 -0.00306 -0.01577 -0.02111 -1.04891 D8 1.27432 -0.00204 -0.00071 -0.00795 -0.01085 1.26347 D9 -2.74388 0.00007 -0.00603 0.00608 0.00011 -2.74378 D10 -0.44176 0.00064 -0.00368 0.01390 0.01036 -0.43140 D11 0.72436 -0.00085 0.00238 -0.03975 -0.03710 0.68727 D12 3.02648 -0.00027 0.00473 -0.03193 -0.02684 2.99964 D13 2.33712 0.00149 0.00189 0.00300 0.00518 2.34230 D14 -0.03858 -0.00003 -0.00362 -0.00594 -0.00949 -0.04807 D15 -0.14038 0.00129 0.00057 0.03004 0.03088 -0.10950 D16 -2.51607 -0.00023 -0.00494 0.02110 0.01620 -2.49987 Item Value Threshold Converged? Maximum Force 0.009013 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.145972 0.001800 NO RMS Displacement 0.036768 0.001200 NO Predicted change in Energy=-1.196666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:59 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 -1.050226 0.347263 -0.032187 2 17 0 -0.879167 -1.922382 -0.415817 3 17 0 -3.259147 0.045434 0.211586 4 17 0 1.163557 0.266324 0.577648 5 6 0 -1.028068 2.102828 0.689440 6 6 0 -1.128159 2.066265 -0.726860 7 17 0 0.376002 2.559697 -1.724539 8 17 0 -2.608812 2.696700 -1.603551 9 17 0 -2.330349 2.845419 1.735733 10 1 0 -0.067682 2.311584 1.130493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.308185 0.000000 3 Cl 2.242735 3.151228 0.000000 4 Cl 2.297669 3.154382 4.443321 0.000000 5 C 1.898222 4.176850 3.072284 2.861549 0.000000 6 C 1.855697 4.008497 3.083108 3.192724 1.420302 7 Cl 3.129384 4.835000 4.825392 3.343631 2.829741 8 Cl 3.227728 5.073292 3.278242 4.989501 2.847673 9 Cl 3.317385 5.428353 3.320483 4.494471 1.828143 10 H 2.485110 4.579961 4.020606 2.450444 1.077241 6 7 8 9 10 6 C 0.000000 7 Cl 1.871186 0.000000 8 Cl 1.832586 2.990405 0.000000 9 Cl 2.848983 4.402210 3.354172 0.000000 10 H 2.152800 2.899935 3.752419 2.402282 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6092750 0.4792434 0.3928597 Leave Link 202 at Sat Feb 6 19:35:59 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1530.8891929718 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 19:35:59 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:00 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 19:36:00 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. 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= -4325.82909219590 Leave Link 401 at Sat Feb 6 19:36:01 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64085663506 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64085663506 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 EMaxC= 1.00D-01 BMatC= 3.50D-03 BMatP= 3.50D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.33D-04 MaxDP=1.59D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 6.58D-04 CP: 1.00D+00 E= -4325.64201099303 Delta-E= -0.001154357968 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64201099303 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.91D-03 EMaxC= 1.00D-01 BMatC= 8.22D-04 BMatP= 3.50D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: 0.202D+00 0.798D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.194D+00 0.806D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=9.09D-04 MaxDP=2.08D-02 DE=-1.15D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 6.22D-04 CP: 9.99D-01 7.84D-01 E= -4325.63296978088 Delta-E= 0.009041212147 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64201099303 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 1.93D-02 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 8.22D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.877D+00 0.123D+00 Coeff: 0.000D+00 0.877D+00 0.123D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=9.03D-03 DE= 9.04D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 9.05D-05 CP: 1.00D+00 9.25D-01 4.99D-01 E= -4325.64125017110 Delta-E= -0.008280390225 Rises=F Damp=F DIIS: error= 6.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64201099303 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 6.72D-03 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 8.22D-04 IDIUse=3 WtCom= 1.09D-01 WtEn= 8.91D-01 Coeff-Com: -0.608D-02 0.577D+00-0.466D-01 0.475D+00 Coeff-En: 0.000D+00 0.641D+00 0.000D+00 0.359D+00 Coeff: -0.661D-03 0.634D+00-0.506D-02 0.371D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=6.75D-03 DE=-8.28D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 1.01D+00 2.36D-01 8.10D-01 E= -4325.64249106159 Delta-E= -0.001240890489 Rises=F Damp=F DIIS: error= 6.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64249106159 IErMin= 5 ErrMin= 6.93D-04 ErrMax= 6.93D-04 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 8.22D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 Coeff-Com: -0.134D-02 0.629D-01 0.313D-01-0.159D+00 0.107D+01 Coeff-En: 0.000D+00 0.336D-01 0.000D+00 0.000D+00 0.966D+00 Coeff: -0.133D-02 0.627D-01 0.311D-01-0.158D+00 0.107D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=1.36D-03 DE=-1.24D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 1.00D+00 1.03D+00 2.09D-01 8.04D-01 1.53D+00 E= -4325.64250791647 Delta-E= -0.000016854874 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64250791647 IErMin= 6 ErrMin= 6.93D-05 ErrMax= 6.93D-05 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 2.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.104D+00 0.337D-01-0.226D+00 0.713D+00 0.583D+00 Coeff: 0.494D-03-0.104D+00 0.337D-01-0.226D+00 0.713D+00 0.583D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.63D-04 DE=-1.69D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.90D-06 CP: 1.00D+00 1.04D+00 2.12D-01 8.45D-01 1.83D+00 CP: 9.05D-01 E= -4325.64250933348 Delta-E= -0.000001417009 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64250933348 IErMin= 7 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 8.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.442D-01 0.727D-02-0.578D-01 0.117D+00 0.189D+00 Coeff-Com: 0.789D+00 Coeff: 0.369D-03-0.442D-01 0.727D-02-0.578D-01 0.117D+00 0.189D+00 Coeff: 0.789D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.50D-06 MaxDP=9.34D-05 DE=-1.42D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-06 CP: 1.00D+00 1.04D+00 2.13D-01 8.70D-01 1.94D+00 CP: 1.01D+00 1.21D+00 E= -4325.64250949633 Delta-E= -0.000000162859 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64250949633 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04 0.716D-02-0.618D-02 0.398D-01-0.171D+00-0.875D-01 Coeff-Com: 0.463D+00 0.755D+00 Coeff: 0.731D-04 0.716D-02-0.618D-02 0.398D-01-0.171D+00-0.875D-01 Coeff: 0.463D+00 0.755D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=6.28D-05 DE=-1.63D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.01D+00 CP: 1.11D+00 1.49D+00 1.07D+00 E= -4325.64250956001 Delta-E= -0.000000063678 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64250956001 IErMin= 9 ErrMin= 7.63D-06 ErrMax= 7.63D-06 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.668D-02-0.185D-02 0.167D-01-0.641D-01-0.421D-01 Coeff-Com: 0.622D-01 0.216D+00 0.806D+00 Coeff: -0.117D-04 0.668D-02-0.185D-02 0.167D-01-0.641D-01-0.421D-01 Coeff: 0.622D-01 0.216D+00 0.806D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.77D-05 DE=-6.37D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.13D+00 1.57D+00 1.20D+00 1.18D+00 E= -4325.64250956701 Delta-E= -0.000000006998 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64250956701 IErMin=10 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04 0.183D-02 0.205D-03 0.556D-03 0.184D-02-0.222D-02 Coeff-Com: -0.577D-01-0.418D-01 0.393D+00 0.704D+00 Coeff: -0.199D-04 0.183D-02 0.205D-03 0.556D-03 0.184D-02-0.222D-02 Coeff: -0.577D-01-0.418D-01 0.393D+00 0.704D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.13D-07 MaxDP=8.96D-06 DE=-7.00D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.14D+00 1.60D+00 1.27D+00 1.38D+00 1.06D+00 E= -4325.64250956863 Delta-E= -0.000000001621 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64250956863 IErMin=11 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 4.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-05-0.101D-02 0.264D-03-0.334D-02 0.152D-01 0.900D-02 Coeff-Com: -0.310D-01-0.608D-01-0.861D-01 0.219D+00 0.939D+00 Coeff: -0.324D-05-0.101D-02 0.264D-03-0.334D-02 0.152D-01 0.900D-02 Coeff: -0.310D-01-0.608D-01-0.861D-01 0.219D+00 0.939D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=6.43D-06 DE=-1.62D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.14D+00 1.61D+00 1.30D+00 1.51D+00 1.40D+00 CP: 1.31D+00 E= -4325.64250956927 Delta-E= -0.000000000634 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64250956927 IErMin=12 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-05-0.946D-03 0.153D-03-0.196D-02 0.743D-02 0.490D-02 Coeff-Com: -0.426D-02-0.208D-01-0.120D+00-0.464D-01 0.408D+00 0.774D+00 Coeff: 0.276D-05-0.946D-03 0.153D-03-0.196D-02 0.743D-02 0.490D-02 Coeff: -0.426D-02-0.208D-01-0.120D+00-0.464D-01 0.408D+00 0.774D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=3.04D-06 DE=-6.34D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.14D+00 1.62D+00 1.32D+00 1.56D+00 1.53D+00 CP: 1.61D+00 1.13D+00 E= -4325.64250956938 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64250956938 IErMin=13 ErrMin= 3.18D-07 ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-05-0.170D-03 0.195D-04-0.141D-04-0.839D-03-0.232D-03 Coeff-Com: 0.725D-02 0.808D-02-0.382D-01-0.886D-01-0.526D-01 0.400D+00 Coeff-Com: 0.765D+00 Coeff: 0.210D-05-0.170D-03 0.195D-04-0.141D-04-0.839D-03-0.232D-03 Coeff: 0.725D-02 0.808D-02-0.382D-01-0.886D-01-0.526D-01 0.400D+00 Coeff: 0.765D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.76D-08 MaxDP=1.51D-06 DE=-1.18D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.14D+00 1.62D+00 1.32D+00 1.58D+00 1.60D+00 CP: 1.75D+00 1.44D+00 1.05D+00 E= -4325.64250956940 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64250956940 IErMin=14 ErrMin= 8.37D-08 ErrMax= 8.37D-08 EMaxC= 1.00D-01 BMatC= 8.30D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-07 0.112D-03-0.223D-04 0.326D-03-0.149D-02-0.828D-03 Coeff-Com: 0.265D-02 0.564D-02 0.821D-02-0.210D-01-0.834D-01 0.596D-02 Coeff-Com: 0.263D+00 0.820D+00 Coeff: 0.440D-07 0.112D-03-0.223D-04 0.326D-03-0.149D-02-0.828D-03 Coeff: 0.265D-02 0.564D-02 0.821D-02-0.210D-01-0.834D-01 0.596D-02 Coeff: 0.263D+00 0.820D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=4.51D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.14D+00 1.62D+00 1.32D+00 1.58D+00 1.61D+00 CP: 1.79D+00 1.53D+00 1.23D+00 1.04D+00 E= -4325.64250956939 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64250956940 IErMin=15 ErrMin= 7.14D-08 ErrMax= 7.14D-08 EMaxC= 1.00D-01 BMatC= 4.04D-13 BMatP= 8.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-06 0.887D-04-0.226D-04 0.198D-03-0.724D-03-0.424D-03 Coeff-Com: 0.561D-03 0.206D-02 0.951D-02 0.692D-03-0.355D-01-0.521D-01 Coeff-Com: 0.252D-01 0.406D+00 0.644D+00 Coeff: -0.276D-06 0.887D-04-0.226D-04 0.198D-03-0.724D-03-0.424D-03 Coeff: 0.561D-03 0.206D-02 0.951D-02 0.692D-03-0.355D-01-0.521D-01 Coeff: 0.252D-01 0.406D+00 0.644D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.42D-07 DE= 1.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.00D-09 CP: 1.00D+00 1.04D+00 2.14D-01 8.83D-01 2.02D+00 CP: 1.14D+00 1.62D+00 1.32D+00 1.58D+00 1.62D+00 CP: 1.80D+00 1.56D+00 1.28D+00 1.17D+00 8.85D-01 E= -4325.64250956940 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.37D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.64250956940 IErMin=16 ErrMin= 6.37D-09 ErrMax= 6.37D-09 EMaxC= 1.00D-01 BMatC= 9.21D-15 BMatP= 4.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.989D-07 0.169D-04-0.518D-05 0.290D-04-0.650D-04-0.460D-04 Coeff-Com: -0.129D-03 0.271D-04 0.224D-02 0.300D-02-0.110D-02-0.190D-01 Coeff-Com: -0.280D-01 0.279D-01 0.203D+00 0.812D+00 Coeff: -0.989D-07 0.169D-04-0.518D-05 0.290D-04-0.650D-04-0.460D-04 Coeff: -0.129D-03 0.271D-04 0.224D-02 0.300D-02-0.110D-02-0.190D-01 Coeff: -0.280D-01 0.279D-01 0.203D+00 0.812D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=4.54D-08 DE=-9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64250957 A.U. after 16 cycles Convg = 0.3477D-08 -V/T = 2.0036 KE= 4.310187703650D+03 PE=-1.337369791507D+04 EE= 3.206978508883D+03 Leave Link 502 at Sat Feb 6 19:36:39 2010, MaxMem= 33554432 cpu: 38.0 (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 19:36:39 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 19:36:39 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 19:36:46 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21040565D+00 4.23923600D-01 1.41626077D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000486079 -0.008492227 0.007192686 2 17 0.000658513 0.000009008 -0.004479339 3 17 -0.000990340 0.000081174 0.001215558 4 17 -0.000755746 -0.000072066 0.001182357 5 6 0.002137094 0.005057474 -0.003242598 6 6 0.001803060 0.003535004 -0.002298805 7 17 -0.002215712 0.000061115 0.000395894 8 17 0.001163766 -0.000212176 0.000169360 9 17 -0.001364203 -0.000074978 0.000315919 10 1 0.000049648 0.000107673 -0.000451032 ------------------------------------------------------------------- Cartesian Forces: Max 0.008492227 RMS 0.002704316 Leave Link 716 at Sat Feb 6 19:36:46 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 0.007608050 RMS 0.002121444 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 = .21214D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.46D-03 DEPred=-1.20D-03 R= 1.22D+00 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.4560D+00 5.4704D-01 Trust test= 1.22D+00 RLast= 1.82D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.01751 0.01949 0.03302 0.04048 Eigenvalues --- 0.04573 0.05285 0.06252 0.07262 0.08141 Eigenvalues --- 0.11137 0.11347 0.11893 0.13223 0.17112 Eigenvalues --- 0.19514 0.23509 0.25202 0.28248 0.29447 Eigenvalues --- 0.30767 0.35162 0.37623 0.426181000.00000 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=-4.09104543D-03 EMin= 7.23265213D-03 Quartic linear search produced a step of 0.42719. Iteration 1 RMS(Cart)= 0.06388402 RMS(Int)= 0.03290811 Iteration 2 RMS(Cart)= 0.05069791 RMS(Int)= 0.01006244 Iteration 3 RMS(Cart)= 0.01138405 RMS(Int)= 0.00686490 Iteration 4 RMS(Cart)= 0.00086037 RMS(Int)= 0.00684727 Iteration 5 RMS(Cart)= 0.00001009 RMS(Int)= 0.00684726 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00684726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36184 0.00079 0.00665 0.03264 0.03929 4.40112 R2 4.23815 0.00109 -0.00550 -0.01553 -0.02103 4.21713 R3 4.34197 -0.00041 -0.01319 -0.05311 -0.06630 4.27567 R4 3.58712 0.00367 -0.01967 0.01642 -0.00565 3.58147 R5 3.50676 0.00467 -0.01701 0.04917 0.03054 3.53730 R6 2.68398 -0.00152 0.00202 0.03934 0.04661 2.73059 R7 3.45469 0.00113 -0.00310 -0.01986 -0.02296 3.43173 R8 2.03569 -0.00012 -0.00008 -0.00053 -0.00061 2.03509 R9 3.53603 -0.00198 -0.00262 -0.02219 -0.02481 3.51122 R10 3.46308 -0.00110 0.00018 -0.00716 -0.00698 3.45611 A1 1.52951 0.00002 -0.00539 -0.02147 -0.03329 1.49622 A2 1.50883 0.00225 0.00733 0.04714 0.07041 1.57924 A3 2.90322 0.00761 0.02454 0.14184 0.14961 3.05283 A4 2.59014 -0.00590 -0.03063 -0.15058 -0.15915 2.43099 A5 1.66558 -0.00163 0.00863 0.00996 0.00973 1.67531 A6 1.69511 0.00065 0.00722 0.05999 0.06648 1.76159 A7 1.49114 0.00163 0.00225 -0.01342 0.00054 1.49168 A8 1.74411 0.00086 -0.00388 0.05612 0.05707 1.80118 A9 2.19559 -0.00156 -0.00276 -0.04052 -0.04187 2.15373 A10 1.92333 0.00038 0.01040 0.03599 0.04524 1.96857 A11 2.13054 0.00058 -0.00504 -0.02221 -0.02244 2.10810 A12 2.06700 -0.00150 -0.00709 -0.00937 -0.02213 2.04487 A13 1.89868 0.00077 0.00464 0.02054 0.02490 1.92358 A14 1.99337 0.00171 0.00147 0.01902 0.02114 2.01451 A15 2.13139 -0.00098 -0.00456 -0.05442 -0.05871 2.07267 A16 2.05810 0.00238 -0.00364 0.00387 0.01212 2.07022 A17 2.12366 -0.00187 0.00199 0.00022 -0.01051 2.11315 A18 1.87937 -0.00090 0.00473 0.02718 0.03173 1.91110 D1 -1.46060 -0.00179 -0.03822 -0.18231 -0.22304 -1.68365 D2 0.86945 -0.00182 -0.02001 -0.14702 -0.16990 0.69956 D3 0.32755 -0.00097 -0.00823 -0.09085 -0.10035 0.22720 D4 2.65761 -0.00100 0.00998 -0.05556 -0.04721 2.61040 D5 -2.39835 0.00170 -0.01730 0.08142 0.06345 -2.33491 D6 -0.06830 0.00168 0.00091 0.11671 0.11659 0.04830 D7 -1.04891 -0.00158 -0.00902 -0.04271 -0.06454 -1.11345 D8 1.26347 -0.00209 -0.00464 -0.03769 -0.05511 1.20836 D9 -2.74378 -0.00075 0.00004 -0.05086 -0.04878 -2.79256 D10 -0.43140 -0.00126 0.00443 -0.04584 -0.03935 -0.47075 D11 0.68727 0.00162 -0.01585 0.07627 0.05997 0.74724 D12 2.99964 0.00111 -0.01147 0.08129 0.06940 3.06904 D13 2.34230 -0.00013 0.00221 0.02532 0.02894 2.37124 D14 -0.04807 0.00072 -0.00406 -0.03115 -0.03453 -0.08260 D15 -0.10950 -0.00015 0.01319 0.03545 0.05015 -0.05935 D16 -2.49987 0.00071 0.00692 -0.02102 -0.01333 -2.51320 Item Value Threshold Converged? Maximum Force 0.007608 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.497500 0.001800 NO RMS Displacement 0.125702 0.001200 NO Predicted change in Energy=-2.488292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:46 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 -1.030886 0.363983 0.000850 2 17 0 -0.955642 -1.862258 -0.679083 3 17 0 -3.195308 -0.004978 0.399868 4 17 0 1.090688 0.219618 0.773752 5 6 0 -1.001369 2.129951 0.688163 6 6 0 -1.095700 2.076228 -0.752719 7 17 0 0.388263 2.560966 -1.760319 8 17 0 -2.619109 2.599093 -1.619141 9 17 0 -2.346108 2.838506 1.681874 10 1 0 -0.046882 2.398022 1.108699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.328974 0.000000 3 Cl 2.231606 3.103180 0.000000 4 Cl 2.262586 3.260736 4.308131 0.000000 5 C 1.895234 4.220093 3.074801 2.834326 0.000000 6 C 1.871857 3.941664 3.173047 3.249216 1.444965 7 Cl 3.153162 4.747637 4.908406 3.520912 2.848142 8 Cl 3.184735 4.853297 3.345084 5.015020 2.856716 9 Cl 3.267861 5.441020 3.232658 4.415295 1.815995 10 H 2.516527 4.708715 4.023609 2.480263 1.076921 6 7 8 9 10 6 C 0.000000 7 Cl 1.858056 0.000000 8 Cl 1.828893 3.010925 0.000000 9 Cl 2.841097 4.404828 3.320926 0.000000 10 H 2.160658 2.906400 3.754715 2.410186 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5979609 0.4813239 0.4041150 Leave Link 202 at Sat Feb 6 19:36:46 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1532.9617638704 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 19:36:46 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:46 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 19:36:47 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. 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= -4325.82401496214 Leave Link 401 at Sat Feb 6 19:36:48 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.63302720782 DIIS: error= 8.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.63302720782 IErMin= 1 ErrMin= 8.44D-03 ErrMax= 8.44D-03 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 2.31D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.24D-03 MaxDP=3.82D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 7.91D-04 CP: 1.00D+00 E= -4325.63807860284 Delta-E= -0.005051395015 Rises=F Damp=T DIIS: error= 4.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.63807860284 IErMin= 2 ErrMin= 4.23D-03 ErrMax= 4.23D-03 EMaxC= 1.00D-01 BMatC= 5.89D-03 BMatP= 2.31D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.23D-02 Coeff-Com: -0.100D+01 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.962D+00 0.196D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=2.17D-02 DE=-5.05D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.33D-04 CP: 1.00D+00 2.16D+00 E= -4325.64359437864 Delta-E= -0.005515775805 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64359437864 IErMin= 3 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 5.89D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.617D+00 0.122D+01 0.395D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.121D+01 0.402D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=6.02D-03 DE=-5.52D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 2.19D+00 6.56D-01 E= -4325.64389072847 Delta-E= -0.000296349827 Rises=F Damp=F DIIS: error= 9.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64389072847 IErMin= 4 ErrMin= 9.07D-04 ErrMax= 9.07D-04 EMaxC= 1.00D-01 BMatC= 4.75D-05 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.07D-03 Coeff-Com: -0.328D+00 0.649D+00 0.297D+00 0.382D+00 Coeff-En: 0.000D+00 0.000D+00 0.406D-01 0.959D+00 Coeff: -0.325D+00 0.643D+00 0.295D+00 0.387D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.61D-03 DE=-2.96D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.05D-05 CP: 9.99D-01 2.20D+00 7.20D-01 8.66D-01 E= -4325.64386161918 Delta-E= 0.000029109295 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -4325.64389072847 IErMin= 4 ErrMin= 9.07D-04 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 4.75D-05 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: -0.399D-02 0.614D-02 0.130D+00 0.585D+00 0.284D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.599D+00 0.401D+00 Coeff: -0.764D-03 0.118D-02 0.249D-01 0.596D+00 0.379D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=3.68D-03 DE= 2.91D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 2.21D+00 8.94D-01 8.84D-01 2.89D-01 E= -4325.64391362381 Delta-E= -0.000052004632 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64391362381 IErMin= 6 ErrMin= 5.90D-04 ErrMax= 5.90D-04 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 4.75D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 EnCoef did 5 forward-backward iterations Coeff-Com: 0.648D-01-0.129D+00-0.595D-01 0.329D+00 0.327D+00 0.468D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.177D+00 0.275D+00 0.548D+00 Coeff: 0.645D-01-0.128D+00-0.591D-01 0.328D+00 0.326D+00 0.469D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=2.04D-03 DE=-5.20D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 2.22D+00 8.50D-01 1.12D+00 5.81D-01 CP: 7.40D-01 E= -4325.64394243329 Delta-E= -0.000028809483 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64394243329 IErMin= 7 ErrMin= 6.84D-05 ErrMax= 6.84D-05 EMaxC= 1.00D-01 BMatC= 6.42D-07 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-01-0.662D-01-0.655D-01 0.425D-01 0.887D-01 0.264D+00 Coeff-Com: 0.703D+00 Coeff: 0.334D-01-0.662D-01-0.655D-01 0.425D-01 0.887D-01 0.264D+00 Coeff: 0.703D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.98D-04 DE=-2.88D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.66D-06 CP: 1.00D+00 2.22D+00 8.74D-01 1.18D+00 5.79D-01 CP: 9.37D-01 9.91D-01 E= -4325.64394377984 Delta-E= -0.000001346549 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64394377984 IErMin= 7 ErrMin= 6.84D-05 ErrMax= 7.44D-05 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 6.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.364D-03-0.121D-01-0.791D-01-0.211D-01-0.940D-02 Coeff-Com: 0.315D+00 0.807D+00 Coeff: 0.281D-03-0.364D-03-0.121D-01-0.791D-01-0.211D-01-0.940D-02 Coeff: 0.315D+00 0.807D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.56D-04 DE=-1.35D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 9.99D-01 2.22D+00 8.84D-01 1.22D+00 6.23D-01 CP: 1.01D+00 1.22D+00 1.22D+00 E= -4325.64394421340 Delta-E= -0.000000433562 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64394421340 IErMin= 9 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-02 0.168D-01 0.117D-01-0.551D-01-0.230D-01-0.714D-01 Coeff-Com: -0.336D-02 0.411D+00 0.722D+00 Coeff: -0.841D-02 0.168D-01 0.117D-01-0.551D-01-0.230D-01-0.714D-01 Coeff: -0.336D-02 0.411D+00 0.722D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=8.38D-05 DE=-4.34D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.47D-01 CP: 1.04D+00 1.33D+00 1.46D+00 1.04D+00 E= -4325.64394430657 Delta-E= -0.000000093169 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64394430657 IErMin=10 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.632D-02 0.498D-02-0.715D-02-0.110D-01-0.211D-01 Coeff-Com: -0.388D-01 0.419D-01 0.214D+00 0.814D+00 Coeff: -0.318D-02 0.632D-02 0.498D-02-0.715D-02-0.110D-01-0.211D-01 Coeff: -0.388D-01 0.419D-01 0.214D+00 0.814D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=3.85D-05 DE=-9.32D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.22D-07 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.44D-01 CP: 1.06D+00 1.35D+00 1.56D+00 1.19D+00 1.32D+00 E= -4325.64394432482 Delta-E= -0.000000018245 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64394432482 IErMin=11 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-03-0.158D-02-0.703D-03 0.127D-01 0.227D-03 0.928D-02 Coeff-Com: -0.204D-01-0.919D-01-0.924D-01 0.441D+00 0.743D+00 Coeff: 0.785D-03-0.158D-02-0.703D-03 0.127D-01 0.227D-03 0.928D-02 Coeff: -0.204D-01-0.919D-01-0.924D-01 0.441D+00 0.743D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.43D-05 DE=-1.82D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.42D-01 CP: 1.06D+00 1.37D+00 1.60D+00 1.29D+00 1.72D+00 CP: 1.17D+00 E= -4325.64394432959 Delta-E= -0.000000004770 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64394432959 IErMin=12 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.201D-02-0.151D-02 0.352D-02 0.422D-02 0.721D-02 Coeff-Com: 0.807D-02-0.279D-01-0.841D-01-0.162D+00 0.198D+00 0.106D+01 Coeff: 0.101D-02-0.201D-02-0.151D-02 0.352D-02 0.422D-02 0.721D-02 Coeff: 0.807D-02-0.279D-01-0.841D-01-0.162D+00 0.198D+00 0.106D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=1.73D-05 DE=-4.77D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.43D-01 CP: 1.06D+00 1.37D+00 1.62D+00 1.34D+00 1.99D+00 CP: 1.61D+00 1.36D+00 E= -4325.64394433127 Delta-E= -0.000000001679 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64394433127 IErMin=13 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.452D-03-0.431D-03-0.101D-02 0.150D-02 0.913D-03 Coeff-Com: 0.646D-02 0.636D-02-0.153D-01-0.147D+00-0.568D-01 0.461D+00 Coeff-Com: 0.744D+00 Coeff: 0.228D-03-0.452D-03-0.431D-03-0.101D-02 0.150D-02 0.913D-03 Coeff: 0.646D-02 0.636D-02-0.153D-01-0.147D+00-0.568D-01 0.461D+00 Coeff: 0.744D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=5.02D-06 DE=-1.68D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.43D-01 CP: 1.06D+00 1.37D+00 1.62D+00 1.36D+00 2.08D+00 CP: 1.75D+00 1.60D+00 1.02D+00 E= -4325.64394433141 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64394433141 IErMin=14 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 3.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.262D-03 0.121D-03-0.135D-02-0.349D-03-0.123D-02 Coeff-Com: 0.156D-02 0.104D-01 0.128D-01-0.400D-01-0.845D-01-0.599D-02 Coeff-Com: 0.406D+00 0.702D+00 Coeff: -0.131D-03 0.262D-03 0.121D-03-0.135D-02-0.349D-03-0.123D-02 Coeff: 0.156D-02 0.104D-01 0.128D-01-0.400D-01-0.845D-01-0.599D-02 Coeff: 0.406D+00 0.702D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=1.77D-06 DE=-1.49D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.43D-01 CP: 1.06D+00 1.37D+00 1.62D+00 1.36D+00 2.11D+00 CP: 1.80D+00 1.71D+00 1.24D+00 9.78D-01 E= -4325.64394433146 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64394433146 IErMin=15 ErrMin= 9.13D-08 ErrMax= 9.13D-08 EMaxC= 1.00D-01 BMatC= 5.58D-13 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-04 0.161D-03 0.920D-04-0.425D-03-0.270D-03-0.559D-03 Coeff-Com: -0.165D-03 0.326D-02 0.641D-02 0.106D-02-0.247D-01-0.509D-01 Coeff-Com: 0.725D-01 0.205D+00 0.789D+00 Coeff: -0.808D-04 0.161D-03 0.920D-04-0.425D-03-0.270D-03-0.559D-03 Coeff: -0.165D-03 0.326D-02 0.641D-02 0.106D-02-0.247D-01-0.509D-01 Coeff: 0.725D-01 0.205D+00 0.789D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=4.96D-07 DE=-4.27D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.43D-01 CP: 1.06D+00 1.37D+00 1.62D+00 1.36D+00 2.12D+00 CP: 1.81D+00 1.74D+00 1.30D+00 1.10D+00 1.27D+00 E= -4325.64394433145 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.64394433146 IErMin=16 ErrMin= 6.20D-08 ErrMax= 6.20D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 5.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-05-0.792D-05-0.876D-06 0.118D-03 0.298D-04 0.898D-04 Coeff-Com: -0.298D-03-0.959D-03-0.783D-03 0.625D-02 0.945D-02-0.971D-02 Coeff-Com: -0.483D-01-0.864D-01 0.161D+00 0.970D+00 Coeff: 0.392D-05-0.792D-05-0.876D-06 0.118D-03 0.298D-04 0.898D-04 Coeff: -0.298D-03-0.959D-03-0.783D-03 0.625D-02 0.945D-02-0.971D-02 Coeff: -0.483D-01-0.864D-01 0.161D+00 0.970D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=3.94D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 5.72D-09 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.43D-01 CP: 1.06D+00 1.37D+00 1.62D+00 1.36D+00 2.12D+00 CP: 1.82D+00 1.75D+00 1.33D+00 1.18D+00 1.60D+00 CP: 1.47D+00 E= -4325.64394433145 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4325.64394433146 IErMin=17 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 4.48D-14 BMatP= 2.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.533D-04-0.290D-04 0.171D-03 0.939D-04 0.203D-03 Coeff-Com: -0.728D-04-0.131D-02-0.225D-02 0.168D-02 0.112D-01 0.117D-01 Coeff-Com: -0.386D-01-0.928D-01-0.188D+00 0.396D+00 0.902D+00 Coeff: 0.268D-04-0.533D-04-0.290D-04 0.171D-03 0.939D-04 0.203D-03 Coeff: -0.728D-04-0.131D-02-0.225D-02 0.168D-02 0.112D-01 0.117D-01 Coeff: -0.386D-01-0.928D-01-0.188D+00 0.396D+00 0.902D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.77D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.55D-09 CP: 9.99D-01 2.22D+00 8.88D-01 1.22D+00 6.43D-01 CP: 1.06D+00 1.37D+00 1.62D+00 1.36D+00 2.12D+00 CP: 1.82D+00 1.75D+00 1.35D+00 1.22D+00 1.81D+00 CP: 1.98D+00 1.37D+00 E= -4325.64394433144 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -4325.64394433146 IErMin=18 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 4.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-05-0.136D-04-0.979D-05 0.172D-04 0.166D-04 0.380D-04 Coeff-Com: 0.727D-04-0.943D-04-0.469D-03-0.150D-02 0.609D-03 0.663D-02 Coeff-Com: 0.373D-02 0.289D-03-0.104D+00-0.157D+00 0.249D+00 0.100D+01 Coeff: 0.686D-05-0.136D-04-0.979D-05 0.172D-04 0.166D-04 0.380D-04 Coeff: 0.727D-04-0.943D-04-0.469D-03-0.150D-02 0.609D-03 0.663D-02 Coeff: 0.373D-02 0.289D-03-0.104D+00-0.157D+00 0.249D+00 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=1.51D-07 DE= 1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64394433 A.U. after 18 cycles Convg = 0.7033D-08 -V/T = 2.0036 KE= 4.310170524301D+03 PE=-1.337779434570D+04 EE= 3.209018113194D+03 Leave Link 502 at Sat Feb 6 19:37:31 2010, MaxMem= 33554432 cpu: 42.9 (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 19:37:31 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: 0.0 (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 19:37:38 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28181724D+00 5.59917023D-01 8.69698741D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001417751 -0.007335265 0.005522081 2 17 0.005462106 0.003083887 -0.004636176 3 17 -0.004094495 0.002084251 0.000751006 4 17 0.003670560 -0.001985862 -0.001125422 5 6 0.000980734 0.006050276 -0.021052690 6 6 -0.001861329 -0.005449803 0.014815657 7 17 -0.001676939 -0.001081167 0.001837476 8 17 0.001811484 0.001218566 -0.001772478 9 17 -0.002526652 0.004824760 0.004459945 10 1 -0.000347719 -0.001409643 0.001200601 ------------------------------------------------------------------- Cartesian Forces: Max 0.021052690 RMS 0.005742604 Leave Link 716 at Sat Feb 6 19:37:38 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 0.012103788 RMS 0.003677235 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 = .36772D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.43D-03 DEPred=-2.49D-03 R= 5.77D-01 SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.4560D+00 1.3931D+00 Trust test= 5.77D-01 RLast= 4.64D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.01551 0.02293 0.04013 0.04281 Eigenvalues --- 0.04608 0.05101 0.06598 0.07036 0.08708 Eigenvalues --- 0.11181 0.11388 0.12144 0.13629 0.17839 Eigenvalues --- 0.20467 0.23456 0.26003 0.28253 0.29493 Eigenvalues --- 0.30851 0.35334 0.37582 0.456331000.00000 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=-2.76819115D-03 EMin= 3.17963667D-03 Quartic linear search produced a step of -0.25854. Iteration 1 RMS(Cart)= 0.02779007 RMS(Int)= 0.02501415 Iteration 2 RMS(Cart)= 0.01553592 RMS(Int)= 0.00293359 Iteration 3 RMS(Cart)= 0.00413998 RMS(Int)= 0.00130237 Iteration 4 RMS(Cart)= 0.00001850 RMS(Int)= 0.00130158 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00130158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40112 -0.00142 -0.01016 0.00959 -0.00056 4.40056 R2 4.21713 0.00376 0.00544 0.01049 0.01592 4.23305 R3 4.27567 0.00318 0.01714 -0.00665 0.01049 4.28616 R4 3.58147 0.00653 0.00146 0.02018 0.02090 3.60237 R5 3.53730 -0.00481 -0.00790 -0.07745 -0.08559 3.45171 R6 2.73059 -0.01210 -0.01205 -0.00207 -0.01283 2.71776 R7 3.43173 0.00620 0.00594 0.00925 0.01519 3.44692 R8 2.03509 -0.00019 0.00016 -0.00002 0.00014 2.03523 R9 3.51122 -0.00261 0.00641 -0.00944 -0.00302 3.50820 R10 3.45611 -0.00033 0.00180 -0.00008 0.00172 3.45783 A1 1.49622 0.00266 0.00861 0.00083 0.00674 1.50296 A2 1.57924 -0.00105 -0.01820 0.02347 0.00206 1.58130 A3 3.05283 0.00560 -0.03868 0.08219 0.04121 3.09404 A4 2.43099 -0.00094 0.04115 -0.09025 -0.04568 2.38531 A5 1.67531 -0.00435 -0.00251 -0.00610 -0.01050 1.66481 A6 1.76159 -0.00358 -0.01719 0.02619 0.00806 1.76965 A7 1.49168 0.00554 -0.00014 0.02573 0.02520 1.51688 A8 1.80118 0.00095 -0.01475 0.01393 -0.00218 1.79900 A9 2.15373 0.00727 0.01082 0.01776 0.02874 2.18246 A10 1.96857 -0.00459 -0.01170 0.00987 -0.00231 1.96626 A11 2.10810 0.00308 0.00580 0.00504 0.01208 2.12018 A12 2.04487 -0.00113 0.00572 -0.00533 -0.00042 2.04444 A13 1.92358 -0.00220 -0.00644 -0.00077 -0.00738 1.91619 A14 2.01451 -0.00618 -0.00547 -0.00245 -0.00764 2.00688 A15 2.07267 0.00406 0.01518 0.00086 0.01567 2.08835 A16 2.07022 0.00037 -0.00313 -0.00677 -0.00817 2.06204 A17 2.11315 -0.00271 0.00272 0.00363 0.00435 2.11749 A18 1.91110 0.00009 -0.00820 -0.01124 -0.01951 1.89159 D1 -1.68365 -0.00103 0.05767 -0.33208 -0.27470 -1.95835 D2 0.69956 -0.00187 0.04393 -0.29641 -0.25264 0.44691 D3 0.22720 0.00178 0.02594 -0.05923 -0.03356 0.19364 D4 2.61040 0.00094 0.01220 -0.02355 -0.01150 2.59890 D5 -2.33491 -0.00147 -0.01640 -0.02739 -0.04442 -2.37932 D6 0.04830 -0.00230 -0.03014 0.00829 -0.02236 0.02594 D7 -1.11345 -0.00002 0.01669 -0.02673 -0.01296 -1.12641 D8 1.20836 -0.00253 0.01425 -0.04698 -0.03566 1.17270 D9 -2.79256 0.00038 0.01261 -0.03025 -0.01773 -2.81029 D10 -0.47075 -0.00213 0.01017 -0.05050 -0.04043 -0.51118 D11 0.74724 -0.00109 -0.01550 -0.02368 -0.03786 0.70937 D12 3.06904 -0.00360 -0.01794 -0.04392 -0.06057 3.00848 D13 2.37124 -0.00245 -0.00748 -0.01600 -0.02323 2.34801 D14 -0.08260 0.00110 0.00893 0.01134 0.02047 -0.06213 D15 -0.05935 -0.00114 -0.01296 -0.01396 -0.02661 -0.08596 D16 -2.51320 0.00240 0.00345 0.01339 0.01709 -2.49610 Item Value Threshold Converged? Maximum Force 0.012104 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.148359 0.001800 NO RMS Displacement 0.047334 0.001200 NO Predicted change in Energy=-1.818674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:38 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 -1.028787 0.368938 0.014455 2 17 0 -0.958744 -1.826914 -0.757591 3 17 0 -3.193517 -0.012763 0.445726 4 17 0 1.118801 0.212174 0.727018 5 6 0 -1.019504 2.145971 0.704393 6 6 0 -1.097286 2.036613 -0.727507 7 17 0 0.394462 2.513168 -1.724512 8 17 0 -2.593483 2.560015 -1.641631 9 17 0 -2.366556 2.899134 1.676654 10 1 0 -0.067439 2.422794 1.124940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.328676 0.000000 3 Cl 2.240033 3.119828 0.000000 4 Cl 2.268140 3.267742 4.327333 0.000000 5 C 1.906292 4.233782 3.074635 2.883129 0.000000 6 C 1.826564 3.866127 3.157626 3.217959 1.438175 7 Cl 3.106021 4.647840 4.895289 3.439367 2.834380 8 Cl 3.160967 4.764352 3.366941 4.990382 2.855288 9 Cl 3.309746 5.499365 3.267751 4.502141 1.824032 10 H 2.525013 4.732692 4.020651 2.540147 1.076995 6 7 8 9 10 6 C 0.000000 7 Cl 1.856458 0.000000 8 Cl 1.829803 2.989461 0.000000 9 Cl 2.852188 4.397740 3.343279 0.000000 10 H 2.154363 2.888061 3.748819 2.411892 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5977614 0.4830879 0.4059072 Leave Link 202 at Sat Feb 6 19:37:38 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1534.4099897090 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 19:37:38 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:38 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 19:37:39 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= -4325.83153197434 Leave Link 401 at Sat Feb 6 19:37:40 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64269013659 DIIS: error= 4.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64269013659 IErMin= 1 ErrMin= 4.34D-03 ErrMax= 4.34D-03 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 4.69D-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= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.15D-03 MaxDP=2.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.06D-04 CP: 1.00D+00 E= -4325.64401234866 Delta-E= -0.001322212071 Rises=F Damp=T DIIS: error= 2.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64401234866 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 4.69D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: -0.836D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.817D+00 0.182D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.00D-04 MaxDP=1.61D-02 DE=-1.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.94D-04 CP: 9.99D-01 2.00D+00 E= -4325.64262472351 Delta-E= 0.001387625155 Rises=F Damp=F DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64401234866 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 5.12D-03 BMatP= 1.22D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.751D+00 0.249D+00 Coeff: 0.000D+00 0.751D+00 0.249D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.82D-04 MaxDP=2.49D-02 DE= 1.39D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-04 CP: 1.00D+00 2.16D+00 -4.49D-01 E= -4325.64175399824 Delta-E= 0.000870725268 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64401234866 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 1.29D-02 EMaxC= 1.00D-01 BMatC= 7.17D-03 BMatP= 1.22D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Coeff: 0.000D+00 0.000D+00 0.539D+00 0.461D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.74D-04 MaxDP=1.00D-02 DE= 8.71D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 9.62D-05 CP: 1.00D+00 2.18D+00 2.45D-01 -2.27D-01 E= -4325.64501813481 Delta-E= -0.003264136573 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64501813481 IErMin= 2 ErrMin= 2.21D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 6.68D-04 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 EnCoef did 11 forward-backward iterations Coeff-Com: 0.160D-01-0.376D-01 0.344D+00 0.348D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.243D+00 0.578D+00 Coeff: 0.156D-01-0.366D-01 0.339D+00 0.345D+00 0.336D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=4.81D-03 DE=-3.26D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-05 CP: 1.00D+00 2.16D+00 2.80D-01 3.30D-01 4.50D-01 E= -4325.64558401463 Delta-E= -0.000565879821 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64558401463 IErMin= 6 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 6.68D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.133D+00-0.266D+00 0.133D+00 0.169D+00 0.230D+00 0.600D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.133D+00-0.265D+00 0.133D+00 0.168D+00 0.230D+00 0.601D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=5.91D-04 DE=-5.66D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 2.17D+00 2.78D-01 3.27D-01 5.63D-01 CP: 7.87D-01 E= -4325.64558668661 Delta-E= -0.000002671981 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64558668661 IErMin= 7 ErrMin= 7.21D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-01-0.556D-01-0.102D-01-0.775D-02 0.170D-01 0.281D+00 Coeff-Com: 0.747D+00 Coeff: 0.282D-01-0.556D-01-0.102D-01-0.775D-02 0.170D-01 0.281D+00 Coeff: 0.747D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.99D-04 DE=-2.67D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 2.17D+00 2.86D-01 3.28D-01 5.91D-01 CP: 1.01D+00 1.00D+00 E= -4325.64558726939 Delta-E= -0.000000582775 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64558726939 IErMin= 8 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 4.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.371D-02-0.173D-01-0.195D-01-0.163D-01 0.500D-01 Coeff-Com: 0.303D+00 0.699D+00 Coeff: -0.174D-02 0.371D-02-0.173D-01-0.195D-01-0.163D-01 0.500D-01 Coeff: 0.303D+00 0.699D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=7.15D-05 DE=-5.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 2.17D+00 2.86D-01 3.29D-01 6.05D-01 CP: 1.07D+00 1.19D+00 1.14D+00 E= -4325.64558736157 Delta-E= -0.000000092185 Rises=F Damp=F DIIS: error= 9.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64558736157 IErMin= 9 ErrMin= 9.54D-06 ErrMax= 9.54D-06 EMaxC= 1.00D-01 BMatC= 7.13D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-02 0.184D-01-0.293D-02-0.350D-02-0.120D-01-0.988D-01 Coeff-Com: -0.185D+00 0.212D+00 0.108D+01 Coeff: -0.929D-02 0.184D-01-0.293D-02-0.350D-02-0.120D-01-0.988D-01 Coeff: -0.185D+00 0.212D+00 0.108D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=9.03D-05 DE=-9.22D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.19D-01 CP: 1.14D+00 1.36D+00 1.63D+00 1.41D+00 E= -4325.64558741476 Delta-E= -0.000000053191 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64558741476 IErMin=10 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 7.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-02 0.531D-02 0.102D-02 0.111D-02-0.224D-02-0.510D-01 Coeff-Com: -0.126D+00-0.117D-01 0.471D+00 0.715D+00 Coeff: -0.269D-02 0.531D-02 0.102D-02 0.111D-02-0.224D-02-0.510D-01 Coeff: -0.126D+00-0.117D-01 0.471D+00 0.715D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.17D-05 DE=-5.32D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.23D-01 CP: 1.16D+00 1.42D+00 1.78D+00 1.71D+00 1.18D+00 E= -4325.64558742316 Delta-E= -0.000000008395 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64558742316 IErMin=11 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.218D-02 0.114D-02 0.120D-02 0.200D-02 0.499D-02 Coeff-Com: -0.342D-02-0.622D-01-0.108D+00 0.348D+00 0.817D+00 Coeff: 0.110D-02-0.218D-02 0.114D-02 0.120D-02 0.200D-02 0.499D-02 Coeff: -0.342D-02-0.622D-01-0.108D+00 0.348D+00 0.817D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.62D-07 MaxDP=1.85D-05 DE=-8.39D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.24D-01 CP: 1.16D+00 1.44D+00 1.87D+00 1.89D+00 1.56D+00 CP: 1.09D+00 E= -4325.64558742526 Delta-E= -0.000000002097 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64558742526 IErMin=11 ErrMin= 2.02D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-03-0.167D-02 0.202D-03 0.349D-03 0.110D-02 0.152D-01 Coeff-Com: 0.297D-01-0.168D-01-0.160D+00-0.709D-01 0.258D+00 0.944D+00 Coeff: 0.841D-03-0.167D-02 0.202D-03 0.349D-03 0.110D-02 0.152D-01 Coeff: 0.297D-01-0.168D-01-0.160D+00-0.709D-01 0.258D+00 0.944D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=9.32D-06 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 9.24D-08 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.23D-01 CP: 1.17D+00 1.45D+00 1.92D+00 1.99D+00 1.78D+00 CP: 1.42D+00 1.24D+00 E= -4325.64558742599 Delta-E= -0.000000000737 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64558742599 IErMin=13 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.458D-03-0.842D-04-0.330D-04 0.242D-03 0.747D-02 Coeff-Com: 0.168D-01 0.130D-02-0.705D-01-0.954D-01 0.809D-02 0.505D+00 Coeff-Com: 0.627D+00 Coeff: 0.230D-03-0.458D-03-0.842D-04-0.330D-04 0.242D-03 0.747D-02 Coeff: 0.168D-01 0.130D-02-0.705D-01-0.954D-01 0.809D-02 0.505D+00 Coeff: 0.627D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.37D-06 DE=-7.37D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.23D-01 CP: 1.17D+00 1.45D+00 1.92D+00 2.02D+00 1.85D+00 CP: 1.51D+00 1.48D+00 8.72D-01 E= -4325.64558742604 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64558742604 IErMin=13 ErrMin= 2.47D-07 ErrMax= 5.27D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-04 0.180D-03-0.628D-04-0.101D-03-0.119D-03-0.861D-03 Coeff-Com: -0.106D-02 0.418D-02 0.117D-01-0.165D-01-0.515D-01-0.268D-01 Coeff-Com: 0.204D+00 0.877D+00 Coeff: -0.905D-04 0.180D-03-0.628D-04-0.101D-03-0.119D-03-0.861D-03 Coeff: -0.106D-02 0.418D-02 0.117D-01-0.165D-01-0.515D-01-0.268D-01 Coeff: 0.204D+00 0.877D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=7.98D-07 DE=-5.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.23D-01 CP: 1.17D+00 1.45D+00 1.93D+00 2.02D+00 1.87D+00 CP: 1.55D+00 1.57D+00 1.09D+00 1.07D+00 E= -4325.64558742606 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64558742606 IErMin=15 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-04 0.119D-03-0.224D-05-0.210D-04-0.644D-04-0.153D-02 Coeff-Com: -0.314D-02 0.983D-03 0.154D-01 0.111D-01-0.181D-01-0.896D-01 Coeff-Com: -0.495D-01 0.305D+00 0.829D+00 Coeff: -0.599D-04 0.119D-03-0.224D-05-0.210D-04-0.644D-04-0.153D-02 Coeff: -0.314D-02 0.983D-03 0.154D-01 0.111D-01-0.181D-01-0.896D-01 Coeff: -0.495D-01 0.305D+00 0.829D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.44D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.69D-09 CP: 1.00D+00 2.17D+00 2.86D-01 3.32D-01 6.23D-01 CP: 1.17D+00 1.45D+00 1.93D+00 2.02D+00 1.88D+00 CP: 1.56D+00 1.61D+00 1.15D+00 1.27D+00 1.02D+00 E= -4325.64558742606 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.64558742606 IErMin=15 ErrMin= 3.94D-08 ErrMax= 4.35D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 3.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04 0.277D-04 0.727D-05 0.652D-05-0.116D-04-0.550D-03 Coeff-Com: -0.123D-02-0.702D-04 0.526D-02 0.643D-02-0.181D-02-0.334D-01 Coeff-Com: -0.418D-01 0.425D-01 0.328D+00 0.697D+00 Coeff: -0.139D-04 0.277D-04 0.727D-05 0.652D-05-0.116D-04-0.550D-03 Coeff: -0.123D-02-0.702D-04 0.526D-02 0.643D-02-0.181D-02-0.334D-01 Coeff: -0.418D-01 0.425D-01 0.328D+00 0.697D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.91D-09 MaxDP=7.09D-08 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64558743 A.U. after 16 cycles Convg = 0.4907D-08 -V/T = 2.0036 KE= 4.310173328012D+03 PE=-1.338059715286D+04 EE= 3.210368247714D+03 Leave Link 502 at Sat Feb 6 19:38:18 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 19:38:18 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 19:38:18 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 19:38:25 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.26473220D+00 5.16104195D-01 1.69600521D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.003152207 -0.016747468 0.010857629 2 17 0.004920770 0.003431733 -0.004332870 3 17 -0.001912359 0.002569472 0.001339237 4 17 0.000664350 -0.000404453 0.000150706 5 6 0.002056609 0.003401967 -0.016188583 6 6 -0.002416715 0.007316930 0.006305004 7 17 0.000753718 0.000151529 -0.000215567 8 17 -0.000456132 0.000399120 -0.000971317 9 17 -0.000755631 0.001725254 0.001444422 10 1 0.000297597 -0.001844085 0.001611339 ------------------------------------------------------------------- Cartesian Forces: Max 0.016747468 RMS 0.005374071 Leave Link 716 at Sat Feb 6 19:38:25 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 0.007010951 RMS 0.002177266 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 = .21773D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.64D-03 DEPred=-1.82D-03 R= 9.03D-01 SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.4560D+00 1.2313D+00 Trust test= 9.03D-01 RLast= 4.10D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.01720 0.02245 0.03922 0.04156 Eigenvalues --- 0.04815 0.05651 0.06622 0.07732 0.10073 Eigenvalues --- 0.11174 0.11367 0.11949 0.13554 0.19506 Eigenvalues --- 0.21653 0.22052 0.25090 0.28188 0.29367 Eigenvalues --- 0.30615 0.34290 0.37212 0.378201000.00000 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=-1.74231631D-03 EMin= 2.70052432D-03 Quartic linear search produced a step of 0.06147. Iteration 1 RMS(Cart)= 0.03422148 RMS(Int)= 0.00907873 Iteration 2 RMS(Cart)= 0.00135698 RMS(Int)= 0.00033469 Iteration 3 RMS(Cart)= 0.00003299 RMS(Int)= 0.00033320 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40056 -0.00165 -0.00003 -0.03118 -0.03121 4.36935 R2 4.23305 0.00167 0.00098 0.01520 0.01618 4.24923 R3 4.28616 0.00070 0.00065 0.01884 0.01948 4.30565 R4 3.60237 0.00191 0.00128 0.01604 0.01761 3.61998 R5 3.45171 0.00695 -0.00526 0.07886 0.07364 3.52534 R6 2.71776 -0.00701 -0.00079 -0.02340 -0.02462 2.69314 R7 3.44692 0.00204 0.00093 0.01006 0.01100 3.45792 R8 2.03523 0.00042 0.00001 0.00182 0.00183 2.03705 R9 3.50820 0.00077 -0.00019 0.00192 0.00173 3.50993 R10 3.45783 0.00097 0.00011 0.00251 0.00262 3.46044 A1 1.50296 0.00329 0.00041 0.02207 0.02281 1.52577 A2 1.58130 -0.00025 0.00013 -0.02112 -0.02059 1.56071 A3 3.09404 0.00177 0.00253 -0.01196 -0.00946 3.08458 A4 2.38531 0.00190 -0.00281 0.02014 0.01579 2.40110 A5 1.66481 -0.00423 -0.00065 -0.00823 -0.00886 1.65595 A6 1.76965 -0.00384 0.00050 -0.01937 -0.01845 1.75119 A7 1.51688 0.00186 0.00155 0.00761 0.00909 1.52598 A8 1.79900 0.00052 -0.00013 -0.02111 -0.02124 1.77775 A9 2.18246 0.00171 0.00177 0.01930 0.02070 2.20316 A10 1.96626 -0.00309 -0.00014 -0.04167 -0.04228 1.92398 A11 2.12018 -0.00084 0.00074 0.00653 0.00668 2.12686 A12 2.04444 -0.00018 -0.00003 0.01426 0.01475 2.05919 A13 1.91619 0.00012 -0.00045 -0.01262 -0.01327 1.90292 A14 2.00688 -0.00198 -0.00047 -0.01409 -0.01461 1.99227 A15 2.08835 0.00209 0.00096 0.01309 0.01411 2.10246 A16 2.06204 0.00081 -0.00050 -0.00170 -0.00235 2.05970 A17 2.11749 -0.00071 0.00027 0.01499 0.01520 2.13269 A18 1.89159 -0.00016 -0.00120 -0.00309 -0.00427 1.88732 D1 -1.95835 0.00027 -0.01688 -0.14525 -0.16210 -2.12045 D2 0.44691 -0.00176 -0.01553 -0.20443 -0.21988 0.22703 D3 0.19364 0.00126 -0.00206 0.03781 0.03586 0.22950 D4 2.59890 -0.00077 -0.00071 -0.02138 -0.02192 2.57698 D5 -2.37932 0.00048 -0.00273 -0.01131 -0.01380 -2.39312 D6 0.02594 -0.00155 -0.00137 -0.07049 -0.07158 -0.04564 D7 -1.12641 -0.00040 -0.00080 0.01795 0.01757 -1.10884 D8 1.17270 -0.00063 -0.00219 0.01118 0.00934 1.18203 D9 -2.81029 -0.00173 -0.00109 -0.00040 -0.00146 -2.81174 D10 -0.51118 -0.00195 -0.00249 -0.00717 -0.00969 -0.52087 D11 0.70937 0.00082 -0.00233 -0.02866 -0.03130 0.67808 D12 3.00848 0.00059 -0.00372 -0.03543 -0.03953 2.96895 D13 2.34801 -0.00118 -0.00143 -0.01344 -0.01501 2.33300 D14 -0.06213 -0.00105 0.00126 -0.02722 -0.02609 -0.08822 D15 -0.08596 0.00012 -0.00164 -0.02117 -0.02274 -0.10871 D16 -2.49610 0.00025 0.00105 -0.03495 -0.03382 -2.52992 Item Value Threshold Converged? Maximum Force 0.007011 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.101864 0.001800 NO RMS Displacement 0.034061 0.001200 NO Predicted change in Energy=-9.478171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:25 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 -1.035268 0.347206 0.026294 2 17 0 -0.922978 -1.840547 -0.713440 3 17 0 -3.217403 -0.009913 0.434860 4 17 0 1.145506 0.216139 0.673114 5 6 0 -1.036000 2.142360 0.694866 6 6 0 -1.110269 2.052886 -0.725529 7 17 0 0.395692 2.516799 -1.708739 8 17 0 -2.589718 2.590877 -1.660967 9 17 0 -2.360305 2.927641 1.683759 10 1 0 -0.081309 2.375683 1.137727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.312159 0.000000 3 Cl 2.248594 3.151856 0.000000 4 Cl 2.278449 3.229724 4.375253 0.000000 5 C 1.915611 4.226068 3.075451 2.910287 0.000000 6 C 1.865531 3.897954 3.168858 3.227749 1.425147 7 Cl 3.124919 4.660041 4.902423 3.395362 2.822634 8 Cl 3.208929 4.828390 3.398616 5.003920 2.857474 9 Cl 3.340891 5.527033 3.305085 4.545807 1.829852 10 H 2.502007 4.681007 4.002521 2.526771 1.077961 6 7 8 9 10 6 C 0.000000 7 Cl 1.857373 0.000000 8 Cl 1.831188 2.986712 0.000000 9 Cl 2.851746 4.390143 3.369456 0.000000 10 H 2.152831 2.889604 3.764454 2.407619 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5980628 0.4785042 0.3994859 Leave Link 202 at Sat Feb 6 19:38:25 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1528.3274196265 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 19:38:25 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:26 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 19:38:26 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= -4325.82977931555 Leave Link 401 at Sat Feb 6 19:38:27 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64456934684 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64456934684 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 2.77D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-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=8.49D-04 MaxDP=1.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.99D-04 CP: 9.99D-01 E= -4325.64536696198 Delta-E= -0.000797615146 Rises=F Damp=T DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64536696198 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 7.39D-04 BMatP= 2.77D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 Coeff-Com: -0.861D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.850D+00 0.185D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=7.92D-03 DE=-7.98D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.44D-04 CP: 1.00D+00 1.85D+00 E= -4325.64380298418 Delta-E= 0.001563977806 Rises=F Damp=F DIIS: error= 1.00D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64536696198 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 7.39D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.826D+00 0.174D+00 Coeff: 0.000D+00 0.826D+00 0.174D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.59D-04 MaxDP=1.76D-02 DE= 1.56D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 9.99D-01 2.13D+00 -2.65D-01 E= -4325.64502201236 Delta-E= -0.001219028186 Rises=F Damp=F DIIS: error= 7.46D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64536696198 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 7.46D-03 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 7.39D-04 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.423D+00 0.831D+00 0.292D+00 0.300D+00 Coeff-En: 0.000D+00 0.000D+00 0.402D+00 0.598D+00 Coeff: -0.439D-01 0.862D-01 0.391D+00 0.567D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=6.86D-03 DE=-1.22D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 6.55D-05 CP: 9.99D-01 2.11D+00 3.21D-01 -1.34D-01 E= -4325.64605788006 Delta-E= -0.001035867695 Rises=F Damp=F DIIS: error= 2.67D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64605788006 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 2.67D-03 EMaxC= 1.00D-01 BMatC= 3.75D-04 BMatP= 7.39D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 Coeff-Com: 0.605D-01-0.128D+00 0.233D+00 0.461D+00 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.254D+00 0.746D+00 Coeff: 0.589D-01-0.124D+00 0.227D+00 0.455D+00 0.384D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.05D-03 DE=-1.04D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 9.99D-01 2.11D+00 2.37D-01 4.88D-01 5.00D-01 E= -4325.64631256732 Delta-E= -0.000254687262 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64631256732 IErMin= 6 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00-0.298D+00 0.522D-01 0.187D+00 0.245D+00 0.665D+00 Coeff: 0.149D+00-0.298D+00 0.522D-01 0.187D+00 0.245D+00 0.665D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=4.48D-04 DE=-2.55D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 7.20D-06 CP: 9.99D-01 2.12D+00 2.37D-01 4.83D-01 6.25D-01 CP: 8.37D-01 E= -4325.64631412143 Delta-E= -0.000001554105 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64631412143 IErMin= 7 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-01-0.113D+00 0.162D-02 0.383D-01 0.738D-01 0.334D+00 Coeff-Com: 0.608D+00 Coeff: 0.569D-01-0.113D+00 0.162D-02 0.383D-01 0.738D-01 0.334D+00 Coeff: 0.608D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=1.43D-04 DE=-1.55D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 9.99D-01 2.12D+00 2.39D-01 4.93D-01 6.43D-01 CP: 9.50D-01 9.79D-01 E= -4325.64631429482 Delta-E= -0.000000173397 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64631429482 IErMin= 8 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 9.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.975D-02-0.103D-01-0.215D-01-0.162D-01 0.250D-01 Coeff-Com: 0.310D+00 0.708D+00 Coeff: -0.473D-02 0.975D-02-0.103D-01-0.215D-01-0.162D-01 0.250D-01 Coeff: 0.310D+00 0.708D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=6.10D-05 DE=-1.73D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 9.99D-01 2.12D+00 2.39D-01 4.94D-01 6.61D-01 CP: 1.01D+00 1.16D+00 1.05D+00 E= -4325.64631435542 Delta-E= -0.000000060592 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64631435542 IErMin= 9 ErrMin= 9.30D-06 ErrMax= 9.30D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.203D-01-0.124D-02-0.848D-02-0.157D-01-0.711D-01 Coeff-Com: -0.128D+00-0.800D-02 0.122D+01 Coeff: -0.102D-01 0.203D-01-0.124D-02-0.848D-02-0.157D-01-0.711D-01 Coeff: -0.128D+00-0.800D-02 0.122D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=6.30D-05 DE=-6.06D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 9.99D-01 2.12D+00 2.39D-01 4.98D-01 6.71D-01 CP: 1.06D+00 1.32D+00 1.43D+00 1.53D+00 E= -4325.64631437794 Delta-E= -0.000000022521 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64631437794 IErMin=10 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-02 0.888D-02 0.122D-02-0.970D-03-0.527D-02-0.413D-01 Coeff-Com: -0.111D+00-0.118D+00 0.597D+00 0.673D+00 Coeff: -0.449D-02 0.888D-02 0.122D-02-0.970D-03-0.527D-02-0.413D-01 Coeff: -0.111D+00-0.118D+00 0.597D+00 0.673D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=2.17D-05 DE=-2.25D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.06D-07 CP: 9.99D-01 2.12D+00 2.39D-01 4.98D-01 6.74D-01 CP: 1.06D+00 1.36D+00 1.53D+00 1.82D+00 1.05D+00 E= -4325.64631438193 Delta-E= -0.000000003989 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64631438193 IErMin=11 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.321D-02 0.115D-02 0.271D-02 0.319D-02 0.414D-02 Coeff-Com: -0.117D-01-0.564D-01-0.102D+00 0.299D+00 0.862D+00 Coeff: 0.160D-02-0.321D-02 0.115D-02 0.271D-02 0.319D-02 0.414D-02 Coeff: -0.117D-01-0.564D-01-0.102D+00 0.299D+00 0.862D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=1.36D-05 DE=-3.99D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 9.99D-01 2.12D+00 2.40D-01 4.98D-01 6.75D-01 CP: 1.07D+00 1.38D+00 1.58D+00 1.98D+00 1.42D+00 CP: 1.18D+00 E= -4325.64631438290 Delta-E= -0.000000000971 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64631438290 IErMin=12 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-02-0.290D-02 0.115D-03 0.120D-02 0.216D-02 0.103D-01 Coeff-Com: 0.200D-01 0.480D-02-0.174D+00-0.174D-01 0.354D+00 0.800D+00 Coeff: 0.146D-02-0.290D-02 0.115D-03 0.120D-02 0.216D-02 0.103D-01 Coeff: 0.200D-01 0.480D-02-0.174D+00-0.174D-01 0.354D+00 0.800D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=4.96D-06 DE=-9.71D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 9.99D-01 2.12D+00 2.39D-01 4.98D-01 6.75D-01 CP: 1.07D+00 1.38D+00 1.61D+00 2.05D+00 1.56D+00 CP: 1.45D+00 1.16D+00 E= -4325.64631438310 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64631438310 IErMin=13 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.428D-03-0.215D-03-0.916D-04 0.166D-03 0.338D-02 Coeff-Com: 0.109D-01 0.147D-01-0.499D-01-0.722D-01-0.406D-01 0.353D+00 Coeff-Com: 0.781D+00 Coeff: 0.218D-03-0.428D-03-0.215D-03-0.916D-04 0.166D-03 0.338D-02 Coeff: 0.109D-01 0.147D-01-0.499D-01-0.722D-01-0.406D-01 0.353D+00 Coeff: 0.781D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.65D-06 DE=-2.04D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 9.99D-01 2.12D+00 2.39D-01 4.98D-01 6.74D-01 CP: 1.07D+00 1.38D+00 1.61D+00 2.06D+00 1.63D+00 CP: 1.56D+00 1.44D+00 1.03D+00 E= -4325.64631438310 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64631438310 IErMin=14 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.381D-03-0.110D-03-0.270D-03-0.311D-03-0.322D-03 Coeff-Com: 0.153D-02 0.652D-02 0.766D-02-0.320D-01-0.850D-01 0.504D-02 Coeff-Com: 0.370D+00 0.727D+00 Coeff: -0.190D-03 0.381D-03-0.110D-03-0.270D-03-0.311D-03-0.322D-03 Coeff: 0.153D-02 0.652D-02 0.766D-02-0.320D-01-0.850D-01 0.504D-02 Coeff: 0.370D+00 0.727D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=5.86D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.99D-01 2.12D+00 2.39D-01 4.98D-01 6.74D-01 CP: 1.07D+00 1.38D+00 1.61D+00 2.07D+00 1.66D+00 CP: 1.60D+00 1.54D+00 1.24D+00 1.04D+00 E= -4325.64631438314 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 4.17D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64631438314 IErMin=15 ErrMin= 4.17D-08 ErrMax= 4.17D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 3.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.219D-03-0.113D-04-0.983D-04-0.157D-03-0.776D-03 Coeff-Com: -0.149D-02 0.758D-04 0.117D-01 0.150D-04-0.224D-01-0.567D-01 Coeff-Com: 0.154D-01 0.229D+00 0.825D+00 Coeff: -0.110D-03 0.219D-03-0.113D-04-0.983D-04-0.157D-03-0.776D-03 Coeff: -0.149D-02 0.758D-04 0.117D-01 0.150D-04-0.224D-01-0.567D-01 Coeff: 0.154D-01 0.229D+00 0.825D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.51D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.02D-09 CP: 9.99D-01 2.12D+00 2.39D-01 4.98D-01 6.74D-01 CP: 1.07D+00 1.38D+00 1.61D+00 2.07D+00 1.66D+00 CP: 1.61D+00 1.58D+00 1.31D+00 1.22D+00 1.20D+00 E= -4325.64631438315 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.64631438315 IErMin=16 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 4.49D-14 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.217D-04 0.122D-04 0.346D-05-0.127D-04-0.259D-03 Coeff-Com: -0.906D-03-0.914D-03 0.322D-02 0.570D-02 0.699D-02-0.255D-01 Coeff-Com: -0.620D-01-0.444D-01 0.350D+00 0.768D+00 Coeff: -0.111D-04 0.217D-04 0.122D-04 0.346D-05-0.127D-04-0.259D-03 Coeff: -0.906D-03-0.914D-03 0.322D-02 0.570D-02 0.699D-02-0.255D-01 Coeff: -0.620D-01-0.444D-01 0.350D+00 0.768D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.10D-09 MaxDP=1.50D-07 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64631438 A.U. after 16 cycles Convg = 0.8101D-08 -V/T = 2.0036 KE= 4.310145566753D+03 PE=-1.336846990826D+04 EE= 3.204350607496D+03 Leave Link 502 at Sat Feb 6 19:39:05 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 19:39:06 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 19:39:06 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 19:39:12 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.24127576D+00 5.03343435D-01 1.60708908D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.005250190 -0.003840635 0.004509814 2 17 0.003008207 0.001812481 -0.004124057 3 17 0.000745746 0.002209611 0.000966627 4 17 -0.001659137 0.000464234 0.001526663 5 6 0.002839057 0.002382849 -0.007023002 6 6 -0.000026715 -0.002092954 0.003707593 7 17 0.000330142 0.000467293 -0.000695440 8 17 0.000280315 -0.000939389 0.001609013 9 17 -0.000749880 -0.000258503 -0.000203160 10 1 0.000482454 -0.000204988 -0.000274051 ------------------------------------------------------------------- Cartesian Forces: Max 0.007023002 RMS 0.002518180 Leave Link 716 at Sat Feb 6 19:39:12 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 0.003180877 RMS 0.001388212 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 = .13882D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.27D-04 DEPred=-9.48D-04 R= 7.67D-01 SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.4560D+00 9.5318D-01 Trust test= 7.67D-01 RLast= 3.18D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.01727 0.02832 0.04251 0.04655 Eigenvalues --- 0.04915 0.06140 0.06570 0.07565 0.10021 Eigenvalues --- 0.11152 0.11207 0.11798 0.13869 0.18893 Eigenvalues --- 0.21242 0.21849 0.25299 0.28357 0.29279 Eigenvalues --- 0.30892 0.33339 0.36417 0.382641000.00000 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=-8.20650751D-04 EMin= 2.42221476D-03 Quartic linear search produced a step of -0.14188. Iteration 1 RMS(Cart)= 0.02836169 RMS(Int)= 0.00171068 Iteration 2 RMS(Cart)= 0.00280018 RMS(Int)= 0.00027047 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00027041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36935 -0.00025 0.00443 -0.01564 -0.01121 4.35814 R2 4.24923 -0.00090 -0.00230 -0.00092 -0.00322 4.24601 R3 4.30565 -0.00118 -0.00276 -0.00147 -0.00424 4.30141 R4 3.61998 -0.00008 -0.00250 0.01372 0.01103 3.63101 R5 3.52534 -0.00274 -0.01045 -0.00610 -0.01662 3.50872 R6 2.69314 -0.00295 0.00349 -0.01558 -0.01174 2.68140 R7 3.45792 0.00032 -0.00156 0.00634 0.00478 3.46270 R8 2.03705 0.00027 -0.00026 0.00070 0.00044 2.03749 R9 3.50993 0.00076 -0.00025 0.00114 0.00089 3.51082 R10 3.46044 -0.00133 -0.00037 -0.00320 -0.00357 3.45688 A1 1.52577 0.00279 -0.00324 0.02482 0.02135 1.54711 A2 1.56071 0.00098 0.00292 0.00783 0.01084 1.57155 A3 3.08458 0.00056 0.00134 0.00541 0.00585 3.09043 A4 2.40110 0.00028 -0.00224 -0.00635 -0.00743 2.39367 A5 1.65595 -0.00318 0.00126 -0.02212 -0.02097 1.63497 A6 1.75119 -0.00241 0.00262 0.00465 0.00707 1.75826 A7 1.52598 -0.00047 -0.00129 -0.00602 -0.00696 1.51901 A8 1.77775 0.00079 0.00301 0.01449 0.01743 1.79518 A9 2.20316 -0.00137 -0.00294 0.00975 0.00687 2.21004 A10 1.92398 0.00115 0.00600 -0.00963 -0.00358 1.92040 A11 2.12686 -0.00055 -0.00095 -0.00028 -0.00097 2.12589 A12 2.05919 0.00062 -0.00209 0.00168 -0.00063 2.05856 A13 1.90292 0.00044 0.00188 0.00099 0.00287 1.90579 A14 1.99227 0.00108 0.00207 -0.00475 -0.00266 1.98961 A15 2.10246 -0.00207 -0.00200 -0.00004 -0.00206 2.10041 A16 2.05970 0.00042 0.00033 -0.00058 0.00003 2.05973 A17 2.13269 -0.00134 -0.00216 -0.00098 -0.00338 2.12931 A18 1.88732 0.00069 0.00061 -0.00100 -0.00042 1.88690 D1 -2.12045 -0.00097 0.02300 -0.19592 -0.17297 -2.29342 D2 0.22703 -0.00029 0.03120 -0.19550 -0.16435 0.06269 D3 0.22950 -0.00071 -0.00509 -0.03449 -0.03965 0.18985 D4 2.57698 -0.00003 0.00311 -0.03407 -0.03103 2.54595 D5 -2.39312 0.00110 0.00196 0.02615 0.02801 -2.36511 D6 -0.04564 0.00177 0.01016 0.02656 0.03663 -0.00900 D7 -1.10884 0.00001 -0.00249 0.00608 0.00318 -1.10566 D8 1.18203 0.00007 -0.00132 -0.00116 -0.00287 1.17917 D9 -2.81174 -0.00160 0.00021 -0.03477 -0.03456 -2.84630 D10 -0.52087 -0.00155 0.00137 -0.04200 -0.04061 -0.56148 D11 0.67808 0.00258 0.00444 0.03222 0.03679 0.71487 D12 2.96895 0.00264 0.00561 0.02498 0.03075 2.99970 D13 2.33300 0.00014 0.00213 -0.00874 -0.00656 2.32644 D14 -0.08822 0.00021 0.00370 -0.00442 -0.00069 -0.08891 D15 -0.10871 -0.00086 0.00323 -0.01292 -0.00967 -0.11838 D16 -2.52992 -0.00080 0.00480 -0.00860 -0.00381 -2.53373 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.112419 0.001800 NO RMS Displacement 0.031049 0.001200 NO Predicted change in Energy=-4.707817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:12 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 -1.031358 0.344520 0.005333 2 17 0 -0.915253 -1.825484 -0.766863 3 17 0 -3.196852 -0.001904 0.494349 4 17 0 1.122405 0.204290 0.728358 5 6 0 -1.037472 2.141663 0.685194 6 6 0 -1.110626 2.048132 -0.728762 7 17 0 0.393417 2.517329 -1.713289 8 17 0 -2.590468 2.585000 -1.660523 9 17 0 -2.364181 2.933159 1.670590 10 1 0 -0.081663 2.372425 1.127557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306228 0.000000 3 Cl 2.246890 3.181477 0.000000 4 Cl 2.276208 3.241561 4.330503 0.000000 5 C 1.921450 4.226306 3.048643 2.901783 0.000000 6 C 1.856737 3.878727 3.170329 3.241817 1.418934 7 Cl 3.115243 4.633397 4.910218 3.441397 2.818030 8 Cl 3.197757 4.801807 3.421001 5.015970 2.847935 9 Cl 3.354184 5.539427 3.269782 4.526677 1.832383 10 H 2.504736 4.680400 3.967719 2.511961 1.078196 6 7 8 9 10 6 C 0.000000 7 Cl 1.857845 0.000000 8 Cl 1.829300 2.985119 0.000000 9 Cl 2.848081 4.384964 3.356894 0.000000 10 H 2.147056 2.883939 3.756684 2.412301 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5991677 0.4771046 0.4017288 Leave Link 202 at Sat Feb 6 19:39:12 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1529.4082349186 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 19:39:12 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:13 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 19:39:13 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. 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= -4325.83133862660 Leave Link 401 at Sat Feb 6 19:39:14 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64598170030 DIIS: error= 3.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64598170030 IErMin= 1 ErrMin= 3.34D-03 ErrMax= 3.34D-03 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-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=6.41D-04 MaxDP=1.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 1.00D+00 E= -4325.64634354103 Delta-E= -0.000361840725 Rises=F Damp=T DIIS: error= 1.68D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64634354103 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.17D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.896D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.881D+00 0.188D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.70D-04 MaxDP=6.71D-03 DE=-3.62D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.56D-04 CP: 1.00D+00 1.93D+00 E= -4325.64530903334 Delta-E= 0.001034507685 Rises=F Damp=F DIIS: error= 7.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64634354103 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 7.86D-03 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 5.63D-04 IDIUse=3 WtCom= 1.01D-01 WtEn= 8.99D-01 Coeff-Com: -0.833D+00 0.168D+01 0.157D+00 Coeff-En: 0.000D+00 0.867D+00 0.133D+00 Coeff: -0.845D-01 0.949D+00 0.136D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=1.04D-02 DE= 1.03D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.11D-05 CP: 1.00D+00 2.12D+00 -8.89D-02 E= -4325.64651508507 Delta-E= -0.001206051730 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64651508507 IErMin= 2 ErrMin= 1.68D-03 ErrMax= 3.38D-03 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 5.63D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: -0.385D+00 0.761D+00 0.233D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.261D+00 0.739D+00 Coeff: -0.372D+00 0.735D+00 0.234D+00 0.403D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.32D-03 DE=-1.21D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 2.15D+00 2.39D-01 5.33D-01 E= -4325.64678400325 Delta-E= -0.000268918175 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64678400325 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.282D-02-0.741D-02 0.265D-01 0.106D+00 0.872D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.281D-02-0.740D-02 0.264D-01 0.106D+00 0.873D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.17D-04 DE=-2.69D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.74D-06 CP: 1.00D+00 2.17D+00 2.29D-01 6.12D-01 1.22D+00 E= -4325.64678537636 Delta-E= -0.000001373110 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64678537636 IErMin= 6 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-01-0.155D+00-0.287D-01-0.114D-01 0.568D+00 0.549D+00 Coeff: 0.780D-01-0.155D+00-0.287D-01-0.114D-01 0.568D+00 0.549D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=1.61D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.91D-06 CP: 1.00D+00 2.18D+00 2.35D-01 6.42D-01 1.40D+00 CP: 7.11D-01 E= -4325.64678581066 Delta-E= -0.000000434303 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64678581066 IErMin= 7 ErrMin= 8.87D-06 ErrMax= 8.87D-06 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-01-0.891D-01-0.195D-01-0.197D-01 0.211D+00 0.310D+00 Coeff-Com: 0.563D+00 Coeff: 0.448D-01-0.891D-01-0.195D-01-0.197D-01 0.211D+00 0.310D+00 Coeff: 0.563D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=7.75D-05 DE=-4.34D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 2.18D+00 2.37D-01 6.52D-01 1.44D+00 CP: 8.41D-01 1.00D+00 E= -4325.64678586893 Delta-E= -0.000000058269 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64678586893 IErMin= 8 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.982D-02 0.419D-03-0.470D-02-0.935D-01-0.331D-01 Coeff-Com: 0.261D+00 0.865D+00 Coeff: -0.487D-02 0.982D-02 0.419D-03-0.470D-02-0.935D-01-0.331D-01 Coeff: 0.261D+00 0.865D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=3.61D-05 DE=-5.83D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.51D-07 CP: 1.00D+00 2.18D+00 2.38D-01 6.58D-01 1.49D+00 CP: 9.09D-01 1.32D+00 1.21D+00 E= -4325.64678588807 Delta-E= -0.000000019143 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64678588807 IErMin= 8 ErrMin= 4.81D-06 ErrMax= 5.42D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 5.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-02 0.179D-01 0.291D-02 0.138D-02-0.776D-01-0.616D-01 Coeff-Com: 0.219D-01 0.377D+00 0.727D+00 Coeff: -0.895D-02 0.179D-01 0.291D-02 0.138D-02-0.776D-01-0.616D-01 Coeff: 0.219D-01 0.377D+00 0.727D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.45D-05 DE=-1.91D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 1.00D+00 2.18D+00 2.37D-01 6.60D-01 1.50D+00 CP: 9.39D-01 1.45D+00 1.42D+00 1.06D+00 E= -4325.64678589266 Delta-E= -0.000000004593 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64678589266 IErMin=10 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.558D-02 0.117D-02 0.150D-02-0.139D-01-0.171D-01 Coeff-Com: -0.453D-01-0.241D-01 0.306D+00 0.789D+00 Coeff: -0.281D-02 0.558D-02 0.117D-02 0.150D-02-0.139D-01-0.171D-01 Coeff: -0.453D-01-0.241D-01 0.306D+00 0.789D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.72D-07 MaxDP=9.65D-06 DE=-4.59D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 2.18D+00 2.37D-01 6.61D-01 1.51D+00 CP: 9.52D-01 1.49D+00 1.53D+00 1.31D+00 1.24D+00 E= -4325.64678589362 Delta-E= -0.000000000959 Rises=F Damp=F DIIS: error= 8.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64678589362 IErMin=11 ErrMin= 8.69D-07 ErrMax= 8.69D-07 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.201D-02-0.175D-03 0.266D-03 0.130D-01 0.705D-02 Coeff-Com: -0.245D-01-0.104D+00-0.288D-01 0.339D+00 0.798D+00 Coeff: 0.100D-02-0.201D-02-0.175D-03 0.266D-03 0.130D-01 0.705D-02 Coeff: -0.245D-01-0.104D+00-0.288D-01 0.339D+00 0.798D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=6.09D-06 DE=-9.59D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.04D-08 CP: 1.00D+00 2.18D+00 2.37D-01 6.61D-01 1.51D+00 CP: 9.57D-01 1.51D+00 1.57D+00 1.43D+00 1.61D+00 CP: 1.33D+00 E= -4325.64678589394 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64678589394 IErMin=12 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 6.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.217D-02-0.357D-03-0.221D-03 0.815D-02 0.617D-02 Coeff-Com: 0.422D-02-0.285D-01-0.845D-01-0.849D-01 0.243D+00 0.938D+00 Coeff: 0.109D-02-0.217D-02-0.357D-03-0.221D-03 0.815D-02 0.617D-02 Coeff: 0.422D-02-0.285D-01-0.845D-01-0.849D-01 0.243D+00 0.938D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=4.04D-06 DE=-3.17D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 2.18D+00 2.37D-01 6.61D-01 1.51D+00 CP: 9.57D-01 1.52D+00 1.59D+00 1.51D+00 1.84D+00 CP: 1.81D+00 1.31D+00 E= -4325.64678589405 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64678589405 IErMin=13 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.252D-03-0.962D-04-0.188D-03-0.911D-03 0.210D-03 Coeff-Com: 0.110D-01 0.245D-01-0.374D-01-0.169D+00-0.174D+00 0.547D+00 Coeff-Com: 0.800D+00 Coeff: 0.128D-03-0.252D-03-0.962D-04-0.188D-03-0.911D-03 0.210D-03 Coeff: 0.110D-01 0.245D-01-0.374D-01-0.169D+00-0.174D+00 0.547D+00 Coeff: 0.800D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.51D-06 DE=-1.10D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 2.18D+00 2.37D-01 6.61D-01 1.51D+00 CP: 9.57D-01 1.52D+00 1.60D+00 1.56D+00 1.99D+00 CP: 2.09D+00 1.76D+00 1.05D+00 E= -4325.64678589408 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64678589408 IErMin=14 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.485D-03 0.579D-04-0.412D-04-0.230D-02-0.123D-02 Coeff-Com: 0.205D-02 0.149D-01 0.717D-02-0.255D-01-0.120D+00-0.495D-01 Coeff-Com: 0.273D+00 0.901D+00 Coeff: -0.243D-03 0.485D-03 0.579D-04-0.412D-04-0.230D-02-0.123D-02 Coeff: 0.205D-02 0.149D-01 0.717D-02-0.255D-01-0.120D+00-0.495D-01 Coeff: 0.273D+00 0.901D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=8.64D-07 DE=-2.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.45D-09 CP: 1.00D+00 2.18D+00 2.37D-01 6.61D-01 1.51D+00 CP: 9.58D-01 1.52D+00 1.60D+00 1.57D+00 2.04D+00 CP: 2.20D+00 1.92D+00 1.27D+00 1.02D+00 E= -4325.64678589409 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.64678589409 IErMin=15 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 6.75D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.248D-03 0.351D-04-0.467D-05-0.101D-02-0.584D-03 Coeff-Com: 0.261D-03 0.531D-02 0.582D-02 0.373D-03-0.432D-01-0.589D-01 Coeff-Com: 0.692D-01 0.400D+00 0.623D+00 Coeff: -0.124D-03 0.248D-03 0.351D-04-0.467D-05-0.101D-02-0.584D-03 Coeff: 0.261D-03 0.531D-02 0.582D-02 0.373D-03-0.432D-01-0.589D-01 Coeff: 0.692D-01 0.400D+00 0.623D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.41D-09 MaxDP=8.58D-08 DE=-1.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64678589 A.U. after 15 cycles Convg = 0.6407D-08 -V/T = 2.0036 KE= 4.310161854724D+03 PE=-1.337059860506D+04 EE= 3.205381729528D+03 Leave Link 502 at Sat Feb 6 19:39:50 2010, MaxMem= 33554432 cpu: 35.6 (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 19:39:50 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 19:39:50 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 19:39:57 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.23439456D+00 5.02008238D-01 1.19770422D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.006001183 -0.003934027 0.010527577 2 17 0.002359793 0.001954731 -0.004618566 3 17 0.000434074 0.000464295 -0.001118928 4 17 -0.000524457 0.000303952 -0.000256744 5 6 0.003086044 0.003378404 -0.003859349 6 6 -0.000310378 -0.000374378 -0.000622328 7 17 0.001101954 0.000044989 -0.000561402 8 17 -0.000670724 -0.001065934 0.000814141 9 17 0.000544981 -0.000545122 -0.000540694 10 1 -0.000020104 -0.000226910 0.000236295 ------------------------------------------------------------------- Cartesian Forces: Max 0.010527577 RMS 0.002806902 Leave Link 716 at Sat Feb 6 19:39:57 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 0.001746895 RMS 0.000741932 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 = .74193D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -4.72D-04 DEPred=-4.71D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.4560D+00 7.8933D-01 Trust test= 1.00D+00 RLast= 2.63D-01 DXMaxT set to 1.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.01827 0.02739 0.04220 0.04751 Eigenvalues --- 0.05115 0.06295 0.07133 0.07948 0.09937 Eigenvalues --- 0.11131 0.11207 0.11783 0.13874 0.19361 Eigenvalues --- 0.21822 0.22811 0.26124 0.28332 0.29288 Eigenvalues --- 0.30444 0.33585 0.36843 0.391691000.00000 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=-2.80134289D-04 EMin= 1.75417777D-03 Quartic linear search produced a step of 0.07244. Iteration 1 RMS(Cart)= 0.00980882 RMS(Int)= 0.00638410 Iteration 2 RMS(Cart)= 0.00075850 RMS(Int)= 0.00022492 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00022482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35814 -0.00017 -0.00081 -0.00984 -0.01065 4.34749 R2 4.24601 -0.00073 -0.00023 -0.00090 -0.00113 4.24488 R3 4.30141 -0.00060 -0.00031 -0.00135 -0.00166 4.29975 R4 3.63101 0.00061 0.00080 0.01382 0.01475 3.64577 R5 3.50872 -0.00157 -0.00120 0.00833 0.00726 3.51598 R6 2.68140 0.00103 -0.00085 -0.00300 -0.00421 2.67719 R7 3.46270 -0.00092 0.00035 0.00076 0.00111 3.46381 R8 2.03749 0.00003 0.00003 0.00004 0.00007 2.03757 R9 3.51082 0.00121 0.00006 0.00309 0.00316 3.51397 R10 3.45688 -0.00019 -0.00026 -0.00162 -0.00187 3.45500 A1 1.54711 0.00043 0.00155 0.00710 0.00881 1.55592 A2 1.57155 0.00013 0.00079 -0.00235 -0.00121 1.57034 A3 3.09043 -0.00050 0.00042 -0.00562 -0.00592 3.08451 A4 2.39367 -0.00020 -0.00054 -0.00348 -0.00514 2.38853 A5 1.63497 0.00003 -0.00152 0.00372 0.00224 1.63721 A6 1.75826 -0.00114 0.00051 -0.00353 -0.00298 1.75528 A7 1.51901 -0.00064 -0.00050 -0.00399 -0.00425 1.51476 A8 1.79518 -0.00020 0.00126 -0.00031 0.00103 1.79622 A9 2.21004 -0.00070 0.00050 0.00118 0.00166 2.21169 A10 1.92040 0.00099 -0.00026 -0.01030 -0.01057 1.90983 A11 2.12589 -0.00017 -0.00007 0.00435 0.00425 2.13014 A12 2.05856 0.00082 -0.00005 0.00345 0.00337 2.06193 A13 1.90579 -0.00013 0.00021 0.00037 0.00053 1.90632 A14 1.98961 0.00024 -0.00019 -0.00565 -0.00587 1.98373 A15 2.10041 -0.00175 -0.00015 0.00169 0.00153 2.10193 A16 2.05973 -0.00057 0.00000 0.00144 0.00152 2.06125 A17 2.12931 -0.00001 -0.00024 -0.00039 -0.00075 2.12857 A18 1.88690 0.00107 -0.00003 -0.00026 -0.00028 1.88663 D1 -2.29342 -0.00074 -0.01253 -0.19025 -0.20275 -2.49616 D2 0.06269 -0.00046 -0.01191 -0.20270 -0.21457 -0.15188 D3 0.18985 0.00107 -0.00287 0.01358 0.01067 0.20052 D4 2.54595 0.00135 -0.00225 0.00113 -0.00115 2.54480 D5 -2.36511 -0.00043 0.00203 0.01082 0.01285 -2.35226 D6 -0.00900 -0.00015 0.00265 -0.00163 0.00102 -0.00798 D7 -1.10566 0.00014 0.00023 0.01762 0.01775 -1.08792 D8 1.17917 0.00021 -0.00021 0.01251 0.01218 1.19135 D9 -2.84630 0.00086 -0.00250 0.01213 0.00970 -2.83660 D10 -0.56148 0.00093 -0.00294 0.00702 0.00414 -0.55734 D11 0.71487 0.00002 0.00267 0.01182 0.01446 0.72932 D12 2.99970 0.00009 0.00223 0.00671 0.00889 3.00859 D13 2.32644 0.00059 -0.00048 0.00460 0.00412 2.33056 D14 -0.08891 -0.00056 -0.00005 0.00346 0.00343 -0.08548 D15 -0.11838 -0.00019 -0.00070 -0.00846 -0.00918 -0.12756 D16 -2.53373 -0.00133 -0.00028 -0.00960 -0.00987 -2.54360 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.028907 0.001800 NO RMS Displacement 0.010116 0.001200 NO Predicted change in Energy=-1.534858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:57 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 -1.033522 0.340397 0.006447 2 17 0 -0.899956 -1.818729 -0.776538 3 17 0 -3.200176 -0.004173 0.488845 4 17 0 1.115059 0.205112 0.742947 5 6 0 -1.037382 2.147002 0.683346 6 6 0 -1.114719 2.048046 -0.727784 7 17 0 0.388957 2.505292 -1.721604 8 17 0 -2.594567 2.587556 -1.656056 9 17 0 -2.356820 2.942488 1.676355 10 1 0 -0.078927 2.366139 1.125988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.300593 0.000000 3 Cl 2.246292 3.191367 0.000000 4 Cl 2.275332 3.234973 4.327774 0.000000 5 C 1.929256 4.228140 3.056643 2.899568 0.000000 6 C 1.860579 3.873041 3.168742 3.245207 1.416708 7 Cl 3.113901 4.609946 4.905648 3.448487 2.818971 8 Cl 3.201640 4.802146 3.418248 5.019221 2.844594 9 Cl 3.363122 5.550525 3.286981 4.518675 1.832971 10 H 2.503648 4.669777 3.970709 2.498472 1.078234 6 7 8 9 10 6 C 0.000000 7 Cl 1.859514 0.000000 8 Cl 1.828308 2.985378 0.000000 9 Cl 2.850040 4.390508 3.359682 0.000000 10 H 2.147212 2.889129 3.757292 2.413271 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5994636 0.4754886 0.4023872 Leave Link 202 at Sat Feb 6 19:39:57 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1528.9595552993 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 19:39:57 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:57 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 19:39:58 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. 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= -4325.83016487643 Leave Link 401 at Sat Feb 6 19:39:59 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64693817081 DIIS: error= 5.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64693817081 IErMin= 1 ErrMin= 5.71D-04 ErrMax= 5.71D-04 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=4.02D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.52D-04 CP: 1.00D+00 E= -4325.64704636772 Delta-E= -0.000108196913 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64704636772 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.622D-01 0.938D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.620D-01 0.938D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.97D-03 DE=-1.08D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.99D-05 CP: 1.00D+00 9.92D-01 E= -4325.64692379184 Delta-E= 0.000122575884 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64704636772 IErMin= 2 ErrMin= 4.05D-04 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 1.03D-05 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: 0.154D-02 0.836D+00 0.163D+00 Coeff-En: 0.000D+00 0.878D+00 0.122D+00 Coeff: 0.267D-03 0.871D+00 0.129D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.50D-05 MaxDP=1.35D-03 DE= 1.23D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 1.02D+00 4.13D-01 E= -4325.64704887022 Delta-E= -0.000125078382 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64704887022 IErMin= 4 ErrMin= 2.13D-04 ErrMax= 2.13D-04 EMaxC= 1.00D-01 BMatC= 7.22D-06 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: -0.888D-02 0.550D+00 0.567D-01 0.402D+00 Coeff-En: 0.000D+00 0.441D+00 0.000D+00 0.559D+00 Coeff: -0.886D-02 0.550D+00 0.565D-01 0.402D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=9.37D-04 DE=-1.25D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 8.97D-06 CP: 1.00D+00 1.06D+00 2.36D-01 5.54D-01 E= -4325.64705675143 Delta-E= -0.000007881214 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64705675143 IErMin= 5 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 7.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.144D+00 0.249D-01 0.138D+00 0.696D+00 Coeff: -0.365D-02 0.144D+00 0.249D-01 0.138D+00 0.696D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=7.56D-05 DE=-7.88D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 1.06D+00 2.67D-01 5.81D-01 1.04D+00 E= -4325.64705699716 Delta-E= -0.000000245733 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64705699716 IErMin= 6 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.679D-01-0.272D-02-0.267D-01 0.419D+00 0.678D+00 Coeff: 0.313D-03-0.679D-01-0.272D-02-0.267D-01 0.419D+00 0.678D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=9.27D-05 DE=-2.46D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.07D+00 2.74D-01 6.00D-01 1.28D+00 CP: 1.07D+00 E= -4325.64705710321 Delta-E= -0.000000106041 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64705710321 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 4.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.475D-01-0.911D-02-0.215D-01 0.960D-01 0.291D+00 Coeff-Com: 0.690D+00 Coeff: 0.583D-03-0.475D-01-0.911D-02-0.215D-01 0.960D-01 0.291D+00 Coeff: 0.690D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=4.30D-05 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 9.45D-07 CP: 1.00D+00 1.07D+00 2.73D-01 6.25D-01 1.36D+00 CP: 1.24D+00 1.24D+00 E= -4325.64705713478 Delta-E= -0.000000031570 Rises=F Damp=F DIIS: error= 7.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64705713478 IErMin= 8 ErrMin= 7.26D-06 ErrMax= 7.26D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03 0.473D-02-0.511D-02 0.133D-02-0.155D+00-0.176D+00 Coeff-Com: 0.404D+00 0.926D+00 Coeff: 0.230D-03 0.473D-02-0.511D-02 0.133D-02-0.155D+00-0.176D+00 Coeff: 0.404D+00 0.926D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=5.23D-05 DE=-3.16D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 1.00D+00 1.07D+00 2.73D-01 6.40D-01 1.46D+00 CP: 1.47D+00 1.75D+00 1.32D+00 E= -4325.64705715133 Delta-E= -0.000000016553 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64705715133 IErMin= 9 ErrMin= 5.52D-06 ErrMax= 5.52D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-04 0.114D-01 0.400D-02-0.601D-04-0.605D-01-0.103D+00 Coeff-Com: -0.546D-01 0.183D+00 0.102D+01 Coeff: -0.902D-04 0.114D-01 0.400D-02-0.601D-04-0.605D-01-0.103D+00 Coeff: -0.546D-01 0.183D+00 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.41D-05 DE=-1.66D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.07D+00 2.76D-01 6.39D-01 1.50D+00 CP: 1.57D+00 2.01D+00 1.68D+00 1.30D+00 E= -4325.64705715500 Delta-E= -0.000000003673 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64705715500 IErMin=10 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-04 0.372D-02 0.122D-02 0.803D-03-0.655D-02-0.171D-01 Coeff-Com: -0.580D-01-0.414D-01 0.377D+00 0.741D+00 Coeff: -0.555D-04 0.372D-02 0.122D-02 0.803D-03-0.655D-02-0.171D-01 Coeff: -0.580D-01-0.414D-01 0.377D+00 0.741D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=4.54D-06 DE=-3.67D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 8.62D-08 CP: 1.00D+00 1.07D+00 2.76D-01 6.41D-01 1.50D+00 CP: 1.59D+00 2.06D+00 1.76D+00 1.45D+00 1.01D+00 E= -4325.64705715530 Delta-E= -0.000000000296 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64705715530 IErMin=11 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-05-0.100D-02-0.475D-03 0.604D-03 0.135D-01 0.197D-01 Coeff-Com: -0.221D-01-0.835D-01-0.493D-01 0.435D+00 0.687D+00 Coeff: -0.856D-05-0.100D-02-0.475D-03 0.604D-03 0.135D-01 0.197D-01 Coeff: -0.221D-01-0.835D-01-0.493D-01 0.435D+00 0.687D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.12D-06 DE=-2.96D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.07D+00 2.75D-01 6.41D-01 1.50D+00 CP: 1.59D+00 2.09D+00 1.80D+00 1.53D+00 1.25D+00 CP: 9.25D-01 E= -4325.64705715535 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64705715535 IErMin=11 ErrMin= 5.01D-07 ErrMax= 5.18D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-05-0.711D-03-0.407D-04-0.228D-03 0.380D-02 0.654D-02 Coeff-Com: 0.116D-02-0.143D-01-0.507D-01 0.208D-01 0.180D+00 0.854D+00 Coeff: 0.444D-05-0.711D-03-0.407D-04-0.228D-03 0.380D-02 0.654D-02 Coeff: 0.116D-02-0.143D-01-0.507D-01 0.208D-01 0.180D+00 0.854D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=5.98D-07 DE=-5.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 1.07D+00 2.75D-01 6.41D-01 1.50D+00 CP: 1.59D+00 2.09D+00 1.81D+00 1.55D+00 1.31D+00 CP: 1.06D+00 1.07D+00 E= -4325.64705715537 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64705715537 IErMin=13 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 6.85D-13 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-05-0.328D-03 0.493D-04-0.239D-03 0.776D-03 0.170D-02 Coeff-Com: 0.341D-02 0.810D-03-0.245D-01-0.399D-01 0.205D-01 0.476D+00 Coeff-Com: 0.562D+00 Coeff: 0.405D-05-0.328D-03 0.493D-04-0.239D-03 0.776D-03 0.170D-02 Coeff: 0.341D-02 0.810D-03-0.245D-01-0.399D-01 0.205D-01 0.476D+00 Coeff: 0.562D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.63D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.96D-09 CP: 1.00D+00 1.07D+00 2.75D-01 6.41D-01 1.50D+00 CP: 1.59D+00 2.09D+00 1.81D+00 1.55D+00 1.32D+00 CP: 1.09D+00 1.18D+00 8.69D-01 E= -4325.64705715536 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4325.64705715537 IErMin=14 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 6.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-06 0.132D-03 0.240D-04 0.565D-05-0.955D-03-0.161D-02 Coeff-Com: 0.622D-03 0.404D-02 0.101D-01-0.136D-01-0.459D-01-0.130D+00 Coeff-Com: 0.121D+00 0.106D+01 Coeff: -0.422D-06 0.132D-03 0.240D-04 0.565D-05-0.955D-03-0.161D-02 Coeff: 0.622D-03 0.404D-02 0.101D-01-0.136D-01-0.459D-01-0.130D+00 Coeff: 0.121D+00 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.70D-09 MaxDP=1.20D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64705716 A.U. after 14 cycles Convg = 0.7700D-08 -V/T = 2.0036 KE= 4.310161508690D+03 PE=-1.336971192653D+04 EE= 3.204943805381D+03 Leave Link 502 at Sat Feb 6 19:40:32 2010, MaxMem= 33554432 cpu: 33.2 (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 19:40:33 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 19:40:33 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 19:40:39 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.23117095D+00 4.98177487D-01 1.19517752D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.006212772 -0.001049524 0.010589017 2 17 0.001970922 0.001440246 -0.004730125 3 17 0.000588640 0.000372895 -0.001074797 4 17 -0.000118844 0.000188337 -0.000180826 5 6 0.003213393 0.002051851 -0.002875717 6 6 -0.000071321 -0.001195628 -0.001147527 7 17 0.000962231 -0.000025902 -0.000243560 8 17 -0.000864782 -0.000978315 0.000719878 9 17 0.000604088 -0.000977400 -0.001091628 10 1 -0.000071555 0.000173439 0.000035286 ------------------------------------------------------------------- Cartesian Forces: Max 0.010589017 RMS 0.002665820 Leave Link 716 at Sat Feb 6 19:40:39 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 0.002422606 RMS 0.000938187 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 = .93819D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.71D-04 DEPred=-1.53D-04 R= 1.77D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.4560D+00 8.9638D-01 Trust test= 1.77D+00 RLast= 2.99D-01 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00010 0.01689 0.02769 0.04600 0.04800 Eigenvalues --- 0.05401 0.06334 0.07254 0.07971 0.10081 Eigenvalues --- 0.11168 0.11517 0.13030 0.16078 0.19407 Eigenvalues --- 0.21645 0.23934 0.27711 0.28980 0.29464 Eigenvalues --- 0.30535 0.33265 0.37380 0.555351000.00000 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: 14 13 RFO step: Lambda=-1.48333555D-04. DIIS coeffs: 9.68502 -8.68502 Maximum step size ( 1.460) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.04401385 RMS(Int)= 0.19486895 Iteration 2 RMS(Cart)= 0.00924329 RMS(Int)= 0.15270026 Iteration 3 RMS(Cart)= 0.00997596 RMS(Int)= 0.11148528 Iteration 4 RMS(Cart)= 0.01048284 RMS(Int)= 0.07097372 Iteration 5 RMS(Cart)= 0.01093355 RMS(Int)= 0.03175341 Iteration 6 RMS(Cart)= 0.00805128 RMS(Int)= 0.01168689 Iteration 7 RMS(Cart)= 0.00247738 RMS(Int)= 0.01161655 Iteration 8 RMS(Cart)= 0.00007233 RMS(Int)= 0.01161637 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.01161637 Iteration 10 RMS(Cart)= 0.00000033 RMS(Int)= 0.01161637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34749 0.00037 -0.01509 -0.02853 -0.04362 4.30387 R2 4.24488 -0.00085 -0.00160 -0.00429 -0.00590 4.23898 R3 4.29975 -0.00018 -0.00235 0.00245 0.00011 4.29986 R4 3.64577 -0.00066 0.02091 0.03532 0.06155 3.70732 R5 3.51598 -0.00242 0.01029 0.01338 0.02934 3.54533 R6 2.67719 0.00148 -0.00596 -0.01459 -0.03564 2.64155 R7 3.46381 -0.00145 0.00157 0.00265 0.00422 3.46803 R8 2.03757 -0.00002 0.00010 -0.00022 -0.00011 2.03745 R9 3.51397 0.00091 0.00447 0.01042 0.01489 3.52887 R10 3.45500 0.00004 -0.00266 -0.00526 -0.00791 3.44709 A1 1.55592 0.00071 0.01248 0.03772 0.04513 1.60105 A2 1.57034 -0.00033 -0.00172 -0.00919 0.01419 1.58452 A3 3.08451 -0.00137 -0.00839 -0.03182 -0.06091 3.02360 A4 2.38853 -0.00050 -0.00729 -0.02435 -0.07652 2.31200 A5 1.63721 0.00057 0.00317 0.00916 0.00163 1.63884 A6 1.75528 -0.00083 -0.00422 -0.00740 -0.01373 1.74155 A7 1.51476 -0.00103 -0.00602 -0.01614 -0.00153 1.51324 A8 1.79622 -0.00014 0.00146 0.00564 0.01461 1.81082 A9 2.21169 -0.00127 0.00235 0.00257 0.00541 2.21710 A10 1.90983 0.00153 -0.01498 -0.02611 -0.04322 1.86661 A11 2.13014 -0.00056 0.00603 0.01016 0.01836 2.14850 A12 2.06193 0.00103 0.00478 0.00796 0.00838 2.07032 A13 1.90632 0.00004 0.00075 0.00295 0.00338 1.90971 A14 1.98373 0.00061 -0.00833 -0.01748 -0.02606 1.95768 A15 2.10193 -0.00196 0.00216 0.00761 0.00893 2.11086 A16 2.06125 -0.00113 0.00216 0.00308 0.02297 2.08422 A17 2.12857 0.00061 -0.00106 -0.00218 -0.02192 2.10665 A18 1.88663 0.00109 -0.00039 -0.00138 -0.00126 1.88537 D1 -2.49616 -0.00093 -0.28734 -0.71101 -0.99188 2.79515 D2 -0.15188 -0.00029 -0.30410 -0.73894 -1.03751 -1.18940 D3 0.20052 0.00084 0.01513 0.02947 0.04028 0.24080 D4 2.54480 0.00148 -0.00163 0.00154 -0.00536 2.53945 D5 -2.35226 -0.00049 0.01821 0.04269 0.05673 -2.29553 D6 -0.00798 0.00015 0.00145 0.01476 0.01109 0.00311 D7 -1.08792 0.00059 0.02515 0.06895 0.07145 -1.01647 D8 1.19135 0.00089 0.01727 0.05490 0.04942 1.24077 D9 -2.83660 0.00063 0.01375 0.02951 0.04855 -2.78805 D10 -0.55734 0.00094 0.00586 0.01546 0.02653 -0.53081 D11 0.72932 -0.00034 0.02049 0.04898 0.07064 0.79996 D12 3.00859 -0.00003 0.01260 0.03492 0.04861 3.05720 D13 2.33056 0.00085 0.00584 0.01489 0.02109 2.35165 D14 -0.08548 -0.00042 0.00486 0.01608 0.02140 -0.06409 D15 -0.12756 -0.00002 -0.01301 -0.02054 -0.03205 -0.15961 D16 -2.54360 -0.00129 -0.01399 -0.01935 -0.03175 -2.57535 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.208593 0.001800 NO RMS Displacement 0.060437 0.001200 NO Predicted change in Energy=-4.056363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:39 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 -1.033071 0.319209 0.034926 2 17 0 -0.842509 -1.754661 -0.886921 3 17 0 -3.203358 -0.010741 0.496236 4 17 0 1.092347 0.192133 0.837327 5 6 0 -1.041859 2.174662 0.672102 6 6 0 -1.124259 2.035884 -0.716396 7 17 0 0.369422 2.425280 -1.767324 8 17 0 -2.609697 2.586181 -1.620865 9 17 0 -2.342160 2.992181 1.676520 10 1 0 -0.076908 2.359001 1.116339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.277510 0.000000 3 Cl 2.243172 3.244685 0.000000 4 Cl 2.275389 3.241405 4.313998 0.000000 5 C 1.961830 4.232006 3.078798 2.917628 0.000000 6 C 1.876106 3.804825 3.159399 3.275182 1.397847 7 Cl 3.106546 4.440247 4.880847 3.506248 2.829369 8 Cl 3.219714 4.743894 3.402728 5.047702 2.808053 9 Cl 3.399018 5.599347 3.339502 4.510028 1.835204 10 H 2.498890 4.639117 3.971762 2.477967 1.078173 6 7 8 9 10 6 C 0.000000 7 Cl 1.867395 0.000000 8 Cl 1.824120 2.987054 0.000000 9 Cl 2.850234 4.419742 3.333041 0.000000 10 H 2.135478 2.918753 3.736163 2.417869 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6010949 0.4686414 0.4073768 Leave Link 202 at Sat Feb 6 19:40:39 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1527.7654873112 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 19:40:39 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 626 NPtTot= 82706 NUsed= 87231 NTot= 87263 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:40 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 19:40:40 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. 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= -4325.82652260361 Leave Link 401 at Sat Feb 6 19:40:41 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. 87128 words used for storage of precomputed grid. IEnd= 155205 IEndB= 155205 NGot= 33554432 MDV= 33432124 LenX= 33432124 LenY= 33415554 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64454372121 DIIS: error= 5.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64454372121 IErMin= 1 ErrMin= 5.29D-03 ErrMax= 5.29D-03 EMaxC= 1.00D-01 BMatC= 6.54D-03 BMatP= 6.54D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.101 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.18D-03 MaxDP=1.66D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.32D-04 CP: 1.00D+00 E= -4325.64783985267 Delta-E= -0.003296131457 Rises=F Damp=F DIIS: error= 3.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64783985267 IErMin= 2 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 4.62D-04 BMatP= 6.54D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: 0.682D-01 0.932D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.660D-01 0.934D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.03D-04 MaxDP=1.46D-02 DE=-3.30D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.65D-04 CP: 9.98D-01 9.93D-01 E= -4325.64032482406 Delta-E= 0.007515028605 Rises=F Damp=F DIIS: error= 1.81D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64783985267 IErMin= 2 ErrMin= 3.15D-03 ErrMax= 1.81D-02 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 4.62D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.904D+00 0.962D-01 Coeff: 0.000D+00 0.904D+00 0.962D-01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.31D-04 MaxDP=8.24D-03 DE= 7.52D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.35D-05 CP: 9.99D-01 1.03D+00 4.83D-01 E= -4325.64713863533 Delta-E= -0.006813811268 Rises=F Damp=F DIIS: error= 6.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.64783985267 IErMin= 2 ErrMin= 3.15D-03 ErrMax= 6.38D-03 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 4.62D-04 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.643D-02 0.488D+00-0.154D+00 0.673D+00 Coeff-En: 0.000D+00 0.680D+00 0.000D+00 0.320D+00 Coeff: -0.715D-03 0.659D+00-0.172D-01 0.359D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.39D-04 MaxDP=4.47D-03 DE=-6.81D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 9.99D-01 1.06D+00 1.92D-01 1.20D+00 E= -4325.64817207238 Delta-E= -0.001033437055 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64817207238 IErMin= 5 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 4.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.257D-02 0.978D-01 0.209D+00-0.542D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.256D-02 0.977D-01 0.209D+00-0.542D+00 0.124D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=5.62D-04 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 9.99D-01 1.08D+00 1.99D-01 1.06D+00 1.90D+00 E= -4325.64818287790 Delta-E= -0.000010805515 Rises=F Damp=F DIIS: error= 6.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64818287790 IErMin= 6 ErrMin= 6.29D-05 ErrMax= 6.29D-05 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-03-0.793D-01 0.144D+00-0.445D+00 0.669D+00 0.711D+00 Coeff: 0.368D-03-0.793D-01 0.144D+00-0.445D+00 0.669D+00 0.711D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.70D-04 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.80D-06 CP: 9.99D-01 1.08D+00 2.04D-01 1.14D+00 2.37D+00 CP: 9.47D-01 E= -4325.64818499415 Delta-E= -0.000002116248 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64818499415 IErMin= 7 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 8.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.325D-01 0.380D-02-0.315D-01 0.320D-01 0.282D+00 Coeff-Com: 0.746D+00 Coeff: 0.338D-03-0.325D-01 0.380D-02-0.315D-01 0.320D-01 0.282D+00 Coeff: 0.746D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.85D-04 DE=-2.12D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.87D-06 CP: 9.99D-01 1.08D+00 2.03D-01 1.18D+00 2.47D+00 CP: 1.15D+00 1.27D+00 E= -4325.64818554790 Delta-E= -0.000000553754 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64818554790 IErMin= 8 ErrMin= 2.82D-05 ErrMax= 2.82D-05 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.441D-02-0.254D-01 0.679D-01-0.117D+00 0.138D-01 Coeff-Com: 0.427D+00 0.639D+00 Coeff: 0.162D-03-0.441D-02-0.254D-01 0.679D-01-0.117D+00 0.138D-01 Coeff: 0.427D+00 0.639D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=1.28D-04 DE=-5.54D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 9.99D-01 1.08D+00 2.04D-01 1.19D+00 2.56D+00 CP: 1.26D+00 1.59D+00 1.04D+00 E= -4325.64818577435 Delta-E= -0.000000226452 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64818577435 IErMin= 9 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 5.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-04 0.121D-01-0.495D-02 0.245D-01-0.530D-01-0.153D+00 Coeff-Com: -0.250D+00 0.290D+00 0.113D+01 Coeff: -0.832D-04 0.121D-01-0.495D-02 0.245D-01-0.530D-01-0.153D+00 Coeff: -0.250D+00 0.290D+00 0.113D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.76D-04 DE=-2.26D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 9.97D-07 CP: 9.99D-01 1.08D+00 2.06D-01 1.21D+00 2.67D+00 CP: 1.39D+00 2.00D+00 1.68D+00 1.52D+00 E= -4325.64818591314 Delta-E= -0.000000138785 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64818591314 IErMin=10 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-04 0.180D-02 0.317D-02-0.913D-02 0.135D-01-0.261D-01 Coeff-Com: -0.104D+00-0.371D-01 0.218D+00 0.940D+00 Coeff: -0.278D-04 0.180D-02 0.317D-02-0.913D-02 0.135D-01-0.261D-01 Coeff: -0.104D+00-0.371D-01 0.218D+00 0.940D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=4.39D-05 DE=-1.39D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.35D-07 CP: 9.99D-01 1.08D+00 2.06D-01 1.21D+00 2.69D+00 CP: 1.41D+00 2.09D+00 1.84D+00 1.83D+00 1.34D+00 E= -4325.64818592826 Delta-E= -0.000000015119 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64818592826 IErMin=11 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-05-0.170D-02 0.229D-02-0.890D-02 0.178D-01 0.226D-01 Coeff-Com: 0.581D-02-0.867D-01-0.150D+00 0.475D+00 0.724D+00 Coeff: 0.316D-05-0.170D-02 0.229D-02-0.890D-02 0.178D-01 0.226D-01 Coeff: 0.581D-02-0.867D-01-0.150D+00 0.475D+00 0.724D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.48D-05 DE=-1.51D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 9.99D-01 1.08D+00 2.05D-01 1.21D+00 2.69D+00 CP: 1.42D+00 2.12D+00 1.90D+00 1.97D+00 1.64D+00 CP: 1.05D+00 E= -4325.64818592972 Delta-E= -0.000000001457 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64818592972 IErMin=11 ErrMin= 1.53D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-05-0.776D-03-0.408D-03 0.979D-03-0.230D-03 0.128D-01 Coeff-Com: 0.307D-01-0.164D-01-0.103D+00-0.759D-01 0.258D+00 0.894D+00 Coeff: 0.597D-05-0.776D-03-0.408D-03 0.979D-03-0.230D-03 0.128D-01 Coeff: 0.307D-01-0.164D-01-0.103D+00-0.759D-01 0.258D+00 0.894D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=4.73D-06 DE=-1.46D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 9.99D-01 1.08D+00 2.06D-01 1.21D+00 2.69D+00 CP: 1.42D+00 2.13D+00 1.92D+00 2.02D+00 1.80D+00 CP: 1.33D+00 1.13D+00 E= -4325.64818593034 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64818593034 IErMin=13 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-05-0.219D-04-0.302D-03 0.106D-02-0.186D-02 0.478D-03 Coeff-Com: 0.687D-02 0.498D-02-0.591D-02-0.731D-01-0.178D-01 0.183D+00 Coeff-Com: 0.903D+00 Coeff: 0.152D-05-0.219D-04-0.302D-03 0.106D-02-0.186D-02 0.478D-03 Coeff: 0.687D-02 0.498D-02-0.591D-02-0.731D-01-0.178D-01 0.183D+00 Coeff: 0.903D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.54D-06 DE=-6.28D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 9.99D-01 1.08D+00 2.06D-01 1.21D+00 2.69D+00 CP: 1.42D+00 2.13D+00 1.92D+00 2.04D+00 1.84D+00 CP: 1.41D+00 1.30D+00 1.20D+00 E= -4325.64818593037 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64818593037 IErMin=13 ErrMin= 1.91D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 4.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-06 0.171D-03-0.866D-04 0.390D-03-0.989D-03-0.277D-02 Coeff-Com: -0.335D-02 0.674D-02 0.210D-01-0.253D-01-0.665D-01-0.886D-01 Coeff-Com: 0.501D+00 0.658D+00 Coeff: -0.613D-06 0.171D-03-0.866D-04 0.390D-03-0.989D-03-0.277D-02 Coeff: -0.335D-02 0.674D-02 0.210D-01-0.253D-01-0.665D-01-0.886D-01 Coeff: 0.501D+00 0.658D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=5.38D-07 DE=-2.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.99D-01 1.08D+00 2.06D-01 1.21D+00 2.69D+00 CP: 1.42D+00 2.13D+00 1.92D+00 2.04D+00 1.86D+00 CP: 1.44D+00 1.35D+00 1.40D+00 8.70D-01 E= -4325.64818593036 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64818593037 IErMin=15 ErrMin= 7.10D-08 ErrMax= 7.10D-08 EMaxC= 1.00D-01 BMatC= 3.90D-13 BMatP= 4.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-06 0.661D-04-0.156D-05 0.308D-04-0.151D-03-0.114D-02 Coeff-Com: -0.221D-02 0.219D-02 0.897D-02-0.191D-02-0.246D-01-0.543D-01 Coeff-Com: 0.107D+00 0.264D+00 0.702D+00 Coeff: -0.379D-06 0.661D-04-0.156D-05 0.308D-04-0.151D-03-0.114D-02 Coeff: -0.221D-02 0.219D-02 0.897D-02-0.191D-02-0.246D-01-0.543D-01 Coeff: 0.107D+00 0.264D+00 0.702D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.98D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 9.99D-01 1.08D+00 2.06D-01 1.21D+00 2.69D+00 CP: 1.42D+00 2.13D+00 1.92D+00 2.04D+00 1.86D+00 CP: 1.44D+00 1.37D+00 1.45D+00 9.93D-01 1.14D+00 E= -4325.64818593035 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.64818593037 IErMin=16 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 3.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-07-0.210D-04 0.234D-04-0.964D-04 0.218D-03 0.289D-03 Coeff-Com: -0.410D-04-0.919D-03-0.213D-02 0.665D-02 0.897D-02 0.137D-02 Coeff-Com: -0.106D+00-0.697D-01 0.339D+00 0.822D+00 Coeff: 0.182D-07-0.210D-04 0.234D-04-0.964D-04 0.218D-03 0.289D-03 Coeff: -0.410D-04-0.919D-03-0.213D-02 0.665D-02 0.897D-02 0.137D-02 Coeff: -0.106D+00-0.697D-01 0.339D+00 0.822D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=1.80D-07 DE= 1.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64818593 A.U. after 16 cycles Convg = 0.9984D-08 -V/T = 2.0036 KE= 4.310172390548D+03 PE=-1.336735863612D+04 EE= 3.203772572331D+03 Leave Link 502 at Sat Feb 6 19:41:19 2010, MaxMem= 33554432 cpu: 38.1 (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 19:41:20 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 19:41:20 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 19:41:26 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.20723793D+00 4.87565294D-01 1.47148897D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.007297618 0.010601542 0.009216908 2 17 0.000879968 -0.000666771 -0.004740199 3 17 0.001394959 -0.001068296 -0.000748350 4 17 -0.000362859 0.000164208 -0.000180715 5 6 0.007509447 -0.002256097 0.008500143 6 6 -0.001772499 -0.004534817 -0.010303081 7 17 0.000185906 -0.000360672 0.002310379 8 17 -0.001968598 -0.001078013 -0.001507129 9 17 0.001301175 -0.002149015 -0.002770725 10 1 0.000130120 0.001347931 0.000222767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010601542 RMS 0.004360441 Leave Link 716 at Sat Feb 6 19:41:26 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 0.009105750 RMS 0.003011609 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 = .30116D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.13D-03 DEPred=-4.06D-04 R= 2.78D+00 SS= 1.41D+00 RLast= 1.45D+00 DXNew= 2.4560D+00 4.3584D+00 Trust test= 2.78D+00 RLast= 1.45D+00 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.01967 0.02928 0.04701 0.05019 Eigenvalues --- 0.05671 0.06665 0.07541 0.08490 0.10094 Eigenvalues --- 0.11180 0.11725 0.13297 0.16287 0.19522 Eigenvalues --- 0.21767 0.24129 0.27983 0.29113 0.29702 Eigenvalues --- 0.31259 0.34898 0.37425 0.765321000.00000 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=-8.61039300D-04 EMin= 2.24994648D-04 Quartic linear search produced a step of 0.12583. Iteration 1 RMS(Cart)= 0.02610504 RMS(Int)= 0.04516646 Iteration 2 RMS(Cart)= 0.01477298 RMS(Int)= 0.00758521 Iteration 3 RMS(Cart)= 0.00258286 RMS(Int)= 0.00545628 Iteration 4 RMS(Cart)= 0.00030205 RMS(Int)= 0.00545444 Iteration 5 RMS(Cart)= 0.00000366 RMS(Int)= 0.00545444 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00545444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30387 0.00260 -0.00549 0.00253 -0.00296 4.30091 R2 4.23898 -0.00135 -0.00074 -0.00657 -0.00731 4.23167 R3 4.29986 -0.00041 0.00001 -0.01259 -0.01258 4.28728 R4 3.70732 -0.00394 0.00775 0.01254 0.02135 3.72867 R5 3.54533 -0.00520 0.00369 -0.00506 0.00015 3.54548 R6 2.64155 0.00911 -0.00449 0.01056 0.00252 2.64407 R7 3.46803 -0.00339 0.00053 -0.00524 -0.00471 3.46333 R8 2.03745 0.00043 -0.00001 0.00022 0.00020 2.03766 R9 3.52887 -0.00122 0.00187 0.00168 0.00355 3.53242 R10 3.44709 0.00202 -0.00100 0.00051 -0.00048 3.44660 A1 1.60105 0.00097 0.00568 0.00000 -0.00211 1.59894 A2 1.58452 0.00054 0.00179 0.01705 0.03107 1.61559 A3 3.02360 -0.00669 -0.00766 -0.02392 -0.04011 2.98349 A4 2.31200 -0.00850 -0.00963 -0.03868 -0.05793 2.25407 A5 1.63884 0.00457 0.00020 0.00414 -0.00426 1.63458 A6 1.74155 0.00189 -0.00173 0.00155 -0.00300 1.73854 A7 1.51324 -0.00293 -0.00019 0.00175 0.01216 1.52540 A8 1.81082 0.00102 0.00184 0.01062 0.01657 1.82739 A9 2.21710 -0.00205 0.00068 -0.00616 -0.00495 2.21216 A10 1.86661 0.00318 -0.00544 -0.00135 -0.00787 1.85874 A11 2.14850 -0.00183 0.00231 0.00254 0.00649 2.15500 A12 2.07032 0.00262 0.00105 0.00331 0.00197 2.07228 A13 1.90971 -0.00007 0.00043 0.00317 0.00358 1.91328 A14 1.95768 0.00111 -0.00328 -0.00434 -0.00737 1.95030 A15 2.11086 -0.00215 0.00112 -0.00901 -0.00808 2.10278 A16 2.08422 -0.00448 0.00289 -0.00265 0.01135 2.09557 A17 2.10665 0.00469 -0.00276 0.00303 -0.01065 2.09600 A18 1.88537 0.00110 -0.00016 0.00514 0.00500 1.89037 D1 2.79515 -0.00119 -0.12481 -0.24033 -0.36063 2.43451 D2 -1.18940 0.00056 -0.13056 -0.24346 -0.36998 -1.55938 D3 0.24080 -0.00058 0.00507 0.00235 0.00458 0.24539 D4 2.53945 0.00118 -0.00067 -0.00078 -0.00476 2.53468 D5 -2.29553 -0.00009 0.00714 0.01336 0.01743 -2.27810 D6 0.00311 0.00166 0.00140 0.01022 0.00808 0.01119 D7 -1.01647 0.00030 0.00899 -0.00817 -0.01277 -1.02924 D8 1.24077 0.00105 0.00622 -0.01420 -0.02125 1.21953 D9 -2.78805 0.00019 0.00611 0.00434 0.01246 -2.77560 D10 -0.53081 0.00094 0.00334 -0.00169 0.00398 -0.52683 D11 0.79996 -0.00199 0.00889 0.00840 0.01842 0.81838 D12 3.05720 -0.00124 0.00612 0.00236 0.00995 3.06715 D13 2.35165 0.00189 0.00265 0.01337 0.01656 2.36821 D14 -0.06409 -0.00049 0.00269 0.00300 0.00581 -0.05828 D15 -0.15961 0.00050 -0.00403 -0.00428 -0.00723 -0.16683 D16 -2.57535 -0.00189 -0.00399 -0.01465 -0.01798 -2.59332 Item Value Threshold Converged? Maximum Force 0.009106 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.146693 0.001800 NO RMS Displacement 0.035710 0.001200 NO Predicted change in Energy=-5.226655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:26 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 -1.018951 0.318324 0.055865 2 17 0 -0.861793 -1.709972 -0.964547 3 17 0 -3.185312 -0.010967 0.517306 4 17 0 1.089905 0.180594 0.881033 5 6 0 -1.042101 2.191997 0.673967 6 6 0 -1.118666 2.026690 -0.713302 7 17 0 0.369654 2.392211 -1.783576 8 17 0 -2.615278 2.549249 -1.615281 9 17 0 -2.350551 3.002233 1.669115 10 1 0 -0.078960 2.378772 1.121365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.275945 0.000000 3 Cl 2.239304 3.237476 0.000000 4 Cl 2.268732 3.284742 4.294936 0.000000 5 C 1.973129 4.235872 3.077491 2.938379 0.000000 6 C 1.876186 3.753898 3.152376 3.290556 1.399180 7 Cl 3.100447 4.360639 4.868994 3.536969 2.841242 8 Cl 3.212166 4.651788 3.380470 5.056727 2.800566 9 Cl 3.402808 5.599773 3.332096 4.518789 1.832714 10 H 2.502862 4.656359 3.965497 2.501198 1.078281 6 7 8 9 10 6 C 0.000000 7 Cl 1.869274 0.000000 8 Cl 1.823864 2.993793 0.000000 9 Cl 2.853969 4.437647 3.326038 0.000000 10 H 2.137979 2.939407 3.735130 2.418441 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5988329 0.4685370 0.4125918 Leave Link 202 at Sat Feb 6 19:41:26 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1528.9784597692 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 19:41:27 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:27 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 19:41:27 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= -4325.82442595941 Leave Link 401 at Sat Feb 6 19:41:28 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64766596704 DIIS: error= 3.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64766596704 IErMin= 1 ErrMin= 3.70D-03 ErrMax= 3.70D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.67D-04 MaxDP=1.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 E= -4325.64818082083 Delta-E= -0.000514853788 Rises=F Damp=T DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64818082083 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 6.52D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: -0.989D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.971D+00 0.197D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=5.33D-03 DE=-5.15D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 2.10D+00 E= -4325.64851813788 Delta-E= -0.000337317053 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64851813788 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 6.52D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: -0.813D+00 0.162D+01 0.195D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.790D+00 0.157D+01 0.218D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=3.15D-03 DE=-3.37D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.62D-05 CP: 1.00D+00 2.14D+00 2.52D-01 E= -4325.64868293803 Delta-E= -0.000164800154 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64868293803 IErMin= 4 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 3.92D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: -0.526D+00 0.104D+01 0.242D+00 0.244D+00 Coeff-En: 0.000D+00 0.000D+00 0.316D+00 0.684D+00 Coeff: -0.516D+00 0.102D+01 0.243D+00 0.251D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.64D-05 MaxDP=2.03D-03 DE=-1.65D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 2.17D+00 3.34D-01 3.98D-01 E= -4325.64876594544 Delta-E= -0.000083007406 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64876594544 IErMin= 5 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.963D-01 0.189D+00 0.976D-01 0.858D-01 0.724D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.962D-01 0.189D+00 0.975D-01 0.857D-01 0.724D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=3.89D-04 DE=-8.30D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 2.18D+00 3.92D-01 4.15D-01 1.01D+00 E= -4325.64876742782 Delta-E= -0.000001482382 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64876742782 IErMin= 6 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-01-0.125D+00 0.590D-02-0.179D-02 0.472D+00 0.587D+00 Coeff: 0.630D-01-0.125D+00 0.590D-02-0.179D-02 0.472D+00 0.587D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.08D-04 DE=-1.48D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.29D-06 CP: 1.00D+00 2.19D+00 4.07D-01 4.40D-01 1.20D+00 CP: 8.44D-01 E= -4325.64876797568 Delta-E= -0.000000547856 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64876797568 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-01-0.739D-01-0.776D-02-0.423D-02 0.145D+00 0.260D+00 Coeff-Com: 0.644D+00 Coeff: 0.372D-01-0.739D-01-0.776D-02-0.423D-02 0.145D+00 0.260D+00 Coeff: 0.644D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=6.32D-05 DE=-5.48D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 2.19D+00 4.07D-01 4.56D-01 1.26D+00 CP: 9.59D-01 1.05D+00 E= -4325.64876805104 Delta-E= -0.000000075364 Rises=F Damp=F DIIS: error= 7.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64876805104 IErMin= 8 ErrMin= 7.88D-06 ErrMax= 7.88D-06 EMaxC= 1.00D-01 BMatC= 7.28D-09 BMatP= 3.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.287D-02-0.586D-02-0.298D-02-0.910D-01-0.772D-01 Coeff-Com: 0.321D+00 0.855D+00 Coeff: -0.136D-02 0.287D-02-0.586D-02-0.298D-02-0.910D-01-0.772D-01 Coeff: 0.321D+00 0.855D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=4.59D-05 DE=-7.54D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 9.87D-07 CP: 1.00D+00 2.19D+00 4.10D-01 4.64D-01 1.31D+00 CP: 1.05D+00 1.39D+00 1.25D+00 E= -4325.64876808066 Delta-E= -0.000000029614 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64876808066 IErMin= 8 ErrMin= 7.88D-06 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 7.51D-09 BMatP= 7.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-02 0.161D-01 0.208D-02-0.337D-02-0.521D-01-0.721D-01 Coeff-Com: -0.369D-01 0.199D+00 0.955D+00 Coeff: -0.811D-02 0.161D-01 0.208D-02-0.337D-02-0.521D-01-0.721D-01 Coeff: -0.369D-01 0.199D+00 0.955D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.30D-05 DE=-2.96D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 2.19D+00 4.13D-01 4.62D-01 1.33D+00 CP: 1.10D+00 1.55D+00 1.57D+00 1.35D+00 E= -4325.64876809248 Delta-E= -0.000000011828 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64876809248 IErMin=10 ErrMin= 4.15D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 7.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.372D-02 0.669D-03 0.111D-02-0.149D-02-0.735D-02 Coeff-Com: -0.421D-01-0.721D-01 0.216D+00 0.904D+00 Coeff: -0.188D-02 0.372D-02 0.669D-03 0.111D-02-0.149D-02-0.735D-02 Coeff: -0.421D-01-0.721D-01 0.216D+00 0.904D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.96D-07 MaxDP=1.60D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 2.19D+00 4.13D-01 4.63D-01 1.34D+00 CP: 1.11D+00 1.60D+00 1.69D+00 1.63D+00 1.49D+00 E= -4325.64876809472 Delta-E= -0.000000002238 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64876809472 IErMin=11 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.404D-02-0.444D-03 0.260D-02 0.211D-01 0.247D-01 Coeff-Com: -0.149D-01-0.141D+00-0.243D+00 0.651D+00 0.702D+00 Coeff: 0.202D-02-0.404D-02-0.444D-03 0.260D-02 0.211D-01 0.247D-01 Coeff: -0.149D-01-0.141D+00-0.243D+00 0.651D+00 0.702D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=1.24D-05 DE=-2.24D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 2.19D+00 4.13D-01 4.64D-01 1.34D+00 CP: 1.12D+00 1.63D+00 1.77D+00 1.84D+00 2.05D+00 CP: 1.22D+00 E= -4325.64876809560 Delta-E= -0.000000000879 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64876809560 IErMin=12 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03-0.180D-02-0.150D-04-0.220D-03 0.417D-02 0.540D-02 Coeff-Com: 0.973D-02-0.212D-02-0.106D+00-0.170D+00 0.102D+00 0.116D+01 Coeff: 0.903D-03-0.180D-02-0.150D-04-0.220D-03 0.417D-02 0.540D-02 Coeff: 0.973D-02-0.212D-02-0.106D+00-0.170D+00 0.102D+00 0.116D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=8.40D-06 DE=-8.79D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.56D-08 CP: 1.00D+00 2.19D+00 4.13D-01 4.63D-01 1.34D+00 CP: 1.13D+00 1.65D+00 1.82D+00 1.97D+00 2.45D+00 CP: 1.68D+00 1.52D+00 E= -4325.64876809584 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64876809584 IErMin=13 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.930D-04-0.182D-03 0.552D-04-0.448D-03-0.113D-02-0.116D-02 Coeff-Com: 0.646D-02 0.175D-01-0.984D-02-0.160D+00-0.564D-01 0.478D+00 Coeff-Com: 0.727D+00 Coeff: 0.930D-04-0.182D-03 0.552D-04-0.448D-03-0.113D-02-0.116D-02 Coeff: 0.646D-02 0.175D-01-0.984D-02-0.160D+00-0.564D-01 0.478D+00 Coeff: 0.727D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.31D-08 MaxDP=1.80D-06 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 2.19D+00 4.13D-01 4.63D-01 1.34D+00 CP: 1.13D+00 1.65D+00 1.83D+00 1.99D+00 2.55D+00 CP: 1.82D+00 1.74D+00 1.08D+00 E= -4325.64876809586 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64876809586 IErMin=14 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03 0.369D-03 0.147D-04-0.106D-03-0.139D-02-0.167D-02 Coeff-Com: 0.588D-03 0.753D-02 0.237D-01-0.261D-01-0.523D-01-0.918D-01 Coeff-Com: 0.340D+00 0.802D+00 Coeff: -0.185D-03 0.369D-03 0.147D-04-0.106D-03-0.139D-02-0.167D-02 Coeff: 0.588D-03 0.753D-02 0.237D-01-0.261D-01-0.523D-01-0.918D-01 Coeff: 0.340D+00 0.802D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.99D-08 MaxDP=6.03D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 1.00D+00 2.19D+00 4.13D-01 4.63D-01 1.34D+00 CP: 1.13D+00 1.65D+00 1.83D+00 2.00D+00 2.59D+00 CP: 1.88D+00 1.86D+00 1.30D+00 9.76D-01 E= -4325.64876809585 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 7.69D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64876809586 IErMin=15 ErrMin= 7.69D-09 ErrMax= 7.69D-09 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-04 0.170D-03 0.532D-05-0.215D-04-0.531D-03-0.635D-03 Coeff-Com: -0.192D-03 0.232D-02 0.105D-01-0.285D-02-0.182D-01-0.631D-01 Coeff-Com: 0.942D-01 0.312D+00 0.667D+00 Coeff: -0.854D-04 0.170D-03 0.532D-05-0.215D-04-0.531D-03-0.635D-03 Coeff: -0.192D-03 0.232D-02 0.105D-01-0.285D-02-0.182D-01-0.631D-01 Coeff: 0.942D-01 0.312D+00 0.667D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=8.64D-08 DE= 1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64876810 A.U. after 15 cycles Convg = 0.6648D-08 -V/T = 2.0036 KE= 4.310162878724D+03 PE=-1.336979262112D+04 EE= 3.205002514530D+03 Leave Link 502 at Sat Feb 6 19:42:04 2010, MaxMem= 33554432 cpu: 35.6 (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 19:42:04 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 19:42:04 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 19:42:11 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.20382370D+00 4.92347105D-01 1.81557940D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.009096885 0.012856505 0.008110437 2 17 0.002076149 -0.000689754 -0.004291089 3 17 0.000777003 -0.001585794 0.000089578 4 17 -0.000161684 0.000005148 -0.000347345 5 6 0.009664952 -0.005096555 0.007238811 6 6 -0.002785582 -0.005002386 -0.008961439 7 17 -0.000480679 -0.000039917 0.003550942 8 17 -0.001600547 -0.000549301 -0.002555910 9 17 0.001245207 -0.001541579 -0.002857274 10 1 0.000362066 0.001643633 0.000023289 ------------------------------------------------------------------- Cartesian Forces: Max 0.012856505 RMS 0.004698704 Leave Link 716 at Sat Feb 6 19:42:11 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 0.010371632 RMS 0.003086426 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 = .30864D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -5.82D-04 DEPred=-5.23D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.26D-01 DXNew= 4.1305D+00 1.5786D+00 Trust test= 1.11D+00 RLast= 5.26D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.02151 0.02827 0.04224 0.05007 Eigenvalues --- 0.05232 0.06489 0.07514 0.07578 0.10065 Eigenvalues --- 0.10843 0.11372 0.12980 0.15182 0.18824 Eigenvalues --- 0.20341 0.23750 0.27102 0.27811 0.29457 Eigenvalues --- 0.29808 0.34556 0.37274 0.444961000.00000 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=-2.24460656D-03 EMin= 1.39040760D-03 Quartic linear search produced a step of 0.10725. Iteration 1 RMS(Cart)= 0.04674720 RMS(Int)= 0.00237213 Iteration 2 RMS(Cart)= 0.00133644 RMS(Int)= 0.00068441 Iteration 3 RMS(Cart)= 0.00001617 RMS(Int)= 0.00068436 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30091 0.00268 -0.00032 0.03490 0.03458 4.33550 R2 4.23167 -0.00050 -0.00078 -0.00903 -0.00981 4.22186 R3 4.28728 -0.00028 -0.00135 -0.04699 -0.04833 4.23895 R4 3.72867 -0.00530 0.00229 -0.01731 -0.01467 3.71400 R5 3.54548 -0.00470 0.00002 -0.04932 -0.04940 3.49608 R6 2.64407 0.00674 0.00027 0.06944 0.06936 2.71343 R7 3.46333 -0.00312 -0.00050 -0.01759 -0.01810 3.44523 R8 2.03766 0.00061 0.00002 0.00258 0.00261 2.04026 R9 3.53242 -0.00242 0.00038 -0.00551 -0.00512 3.52729 R10 3.44660 0.00242 -0.00005 0.01063 0.01058 3.45719 A1 1.59894 0.00020 -0.00023 -0.02490 -0.02666 1.57228 A2 1.61559 0.00178 0.00333 0.02368 0.02897 1.64456 A3 2.98349 -0.00807 -0.00430 -0.00551 -0.01073 2.97276 A4 2.25407 -0.01037 -0.00621 -0.03609 -0.04279 2.21129 A5 1.63458 0.00472 -0.00046 0.01814 0.01644 1.65102 A6 1.73854 0.00255 -0.00032 0.00829 0.00725 1.74580 A7 1.52540 -0.00189 0.00130 -0.00794 -0.00557 1.51983 A8 1.82739 0.00157 0.00178 0.02438 0.02696 1.85435 A9 2.21216 -0.00124 -0.00053 -0.00763 -0.00844 2.20372 A10 1.85874 0.00238 -0.00084 0.01950 0.01863 1.87737 A11 2.15500 -0.00233 0.00070 -0.00750 -0.00669 2.14831 A12 2.07228 0.00237 0.00021 0.00959 0.00945 2.08173 A13 1.91328 0.00007 0.00038 0.00301 0.00343 1.91672 A14 1.95030 0.00078 -0.00079 0.00621 0.00540 1.95571 A15 2.10278 -0.00076 -0.00087 -0.03425 -0.03469 2.06809 A16 2.09557 -0.00444 0.00122 -0.03755 -0.03472 2.06085 A17 2.09600 0.00473 -0.00114 0.03900 0.03665 2.13265 A18 1.89037 0.00055 0.00054 0.01605 0.01640 1.90677 D1 2.43451 -0.00015 -0.03868 -0.08983 -0.12791 2.30661 D2 -1.55938 0.00165 -0.03968 -0.06853 -0.10773 -1.66711 D3 0.24539 -0.00161 0.00049 -0.01086 -0.01079 0.23460 D4 2.53468 0.00019 -0.00051 0.01045 0.00939 2.54407 D5 -2.27810 -0.00034 0.00187 0.01104 0.01270 -2.26541 D6 0.01119 0.00146 0.00087 0.03234 0.03287 0.04407 D7 -1.02924 -0.00126 -0.00137 -0.05513 -0.05788 -1.08712 D8 1.21953 -0.00032 -0.00228 -0.05778 -0.06119 1.15834 D9 -2.77560 -0.00043 0.00134 -0.01775 -0.01637 -2.79197 D10 -0.52683 0.00051 0.00043 -0.02040 -0.01968 -0.54651 D11 0.81838 -0.00259 0.00198 -0.01809 -0.01643 0.80195 D12 3.06715 -0.00165 0.00107 -0.02074 -0.01974 3.04741 D13 2.36821 0.00101 0.00178 0.00797 0.00980 2.37801 D14 -0.05828 -0.00051 0.00062 -0.02530 -0.02498 -0.08326 D15 -0.16683 0.00069 -0.00078 -0.00318 -0.00370 -0.17053 D16 -2.59332 -0.00084 -0.00193 -0.03645 -0.03847 -2.63180 Item Value Threshold Converged? Maximum Force 0.010372 0.000450 NO RMS Force 0.003086 0.000300 NO Maximum Displacement 0.194936 0.001800 NO RMS Displacement 0.046775 0.001200 NO Predicted change in Energy=-1.259317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:11 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 -1.012484 0.345526 0.061088 2 17 0 -0.906999 -1.673459 -1.023409 3 17 0 -3.169875 -0.009919 0.519973 4 17 0 1.056987 0.184717 0.911483 5 6 0 -1.020608 2.205277 0.696640 6 6 0 -1.121245 2.017499 -0.723350 7 17 0 0.377191 2.400106 -1.768509 8 17 0 -2.634186 2.446093 -1.658366 9 17 0 -2.326366 2.999521 1.690622 10 1 0 -0.054468 2.403770 1.135773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.294245 0.000000 3 Cl 2.234111 3.204684 0.000000 4 Cl 2.243155 3.324736 4.249415 0.000000 5 C 1.965366 4.244534 3.091545 2.906066 0.000000 6 C 1.850044 3.709327 3.138974 3.282753 1.435883 7 Cl 3.082193 4.335695 4.860766 3.542940 2.840556 8 Cl 3.162091 4.511879 3.326277 5.034154 2.864904 9 Cl 3.380141 5.587245 3.337462 4.469592 1.823137 10 H 2.511794 4.691766 3.988843 2.491954 1.079659 6 7 8 9 10 6 C 0.000000 7 Cl 1.866562 0.000000 8 Cl 1.829464 3.013741 0.000000 9 Cl 2.871227 4.431039 3.408336 0.000000 10 H 2.177971 2.936187 3.803150 2.413358 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5906157 0.4725913 0.4235851 Leave Link 202 at Sat Feb 6 19:42:11 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1533.5329072904 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 19:42:11 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:11 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 19:42:12 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. 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= -4325.82148716659 Leave Link 401 at Sat Feb 6 19:42:13 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64616207949 DIIS: error= 3.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64616207949 IErMin= 1 ErrMin= 3.34D-03 ErrMax= 3.34D-03 EMaxC= 1.00D-01 BMatC= 4.19D-03 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.27D-04 MaxDP=1.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.28D-04 CP: 1.00D+00 E= -4325.64749370379 Delta-E= -0.001331624299 Rises=F Damp=T DIIS: error= 1.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64749370379 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 4.19D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: -0.832D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.818D+00 0.182D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=8.11D-04 MaxDP=1.60D-02 DE=-1.33D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.78D-04 CP: 1.00D+00 1.96D+00 E= -4325.64397133602 Delta-E= 0.003522367766 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64749370379 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 1.40D-02 EMaxC= 1.00D-01 BMatC= 9.23D-03 BMatP= 1.11D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.857D+00 0.143D+00 Coeff: 0.000D+00 0.857D+00 0.143D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.29D-04 MaxDP=2.03D-02 DE= 3.52D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 2.06D+00 -1.94D-01 E= -4325.64769742235 Delta-E= -0.003726086326 Rises=F Damp=F DIIS: error= 7.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64769742235 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 7.42D-03 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: -0.369D+00 0.723D+00 0.261D+00 0.385D+00 Coeff-En: 0.000D+00 0.000D+00 0.312D+00 0.688D+00 Coeff: -0.384D-01 0.752D-01 0.307D+00 0.656D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=7.68D-03 DE=-3.73D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.45D-05 CP: 1.00D+00 2.09D+00 3.82D-01 -2.32D-01 E= -4325.64855190500 Delta-E= -0.000854482652 Rises=F Damp=F DIIS: error= 4.21D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.64855190500 IErMin= 2 ErrMin= 1.66D-03 ErrMax= 4.21D-03 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.126D+00-0.258D+00 0.157D+00 0.566D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.351D+00 0.649D+00 Coeff: 0.121D+00-0.247D+00 0.150D+00 0.557D+00 0.419D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=3.10D-03 DE=-8.54D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 1.00D+00 2.09D+00 2.10D-01 5.77D-01 4.87D-01 E= -4325.64904824589 Delta-E= -0.000496340885 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.64904824589 IErMin= 6 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 8.29D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.127D+00-0.255D+00 0.249D-01 0.208D+00 0.237D+00 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.127D+00-0.254D+00 0.249D-01 0.207D+00 0.237D+00 0.658D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=3.08D-04 DE=-4.96D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 7.14D-06 CP: 1.00D+00 2.10D+00 2.15D-01 5.63D-01 5.96D-01 CP: 8.11D-01 E= -4325.64905035978 Delta-E= -0.000002113898 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.64905035978 IErMin= 7 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-01-0.717D-01-0.431D-02 0.289D-01 0.608D-01 0.302D+00 Coeff-Com: 0.649D+00 Coeff: 0.361D-01-0.717D-01-0.431D-02 0.289D-01 0.608D-01 0.302D+00 Coeff: 0.649D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=1.05D-04 DE=-2.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 2.10D+00 2.19D-01 5.59D-01 6.18D-01 CP: 9.58D-01 1.00D+00 E= -4325.64905054929 Delta-E= -0.000000189509 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.64905054929 IErMin= 7 ErrMin= 2.70D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.839D-02-0.592D-02-0.176D-01-0.124D-01 0.113D-01 Coeff-Com: 0.218D+00 0.802D+00 Coeff: -0.412D-02 0.839D-02-0.592D-02-0.176D-01-0.124D-01 0.113D-01 Coeff: 0.218D+00 0.802D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=5.79D-05 DE=-1.90D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 2.10D+00 2.19D-01 5.65D-01 6.30D-01 CP: 1.01D+00 1.21D+00 1.27D+00 E= -4325.64905062623 Delta-E= -0.000000076937 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.64905062623 IErMin= 9 ErrMin= 9.92D-06 ErrMax= 9.92D-06 EMaxC= 1.00D-01 BMatC= 7.17D-09 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.246D-01-0.160D-02-0.165D-01-0.256D-01-0.969D-01 Coeff-Com: -0.116D+00 0.363D+00 0.881D+00 Coeff: -0.123D-01 0.246D-01-0.160D-02-0.165D-01-0.256D-01-0.969D-01 Coeff: -0.116D+00 0.363D+00 0.881D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=5.75D-05 DE=-7.69D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.57D-07 CP: 1.00D+00 2.10D+00 2.18D-01 5.69D-01 6.39D-01 CP: 1.06D+00 1.37D+00 1.80D+00 1.25D+00 E= -4325.64905065691 Delta-E= -0.000000030684 Rises=F Damp=F DIIS: error= 7.59D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.64905065691 IErMin=10 ErrMin= 7.59D-06 ErrMax= 7.59D-06 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 7.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.807D-02 0.131D-02-0.242D-02-0.723D-02-0.456D-01 Coeff-Com: -0.109D+00-0.106D+00 0.406D+00 0.858D+00 Coeff: -0.406D-02 0.807D-02 0.131D-02-0.242D-02-0.723D-02-0.456D-01 Coeff: -0.109D+00-0.106D+00 0.406D+00 0.858D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.63D-05 DE=-3.07D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.51D-07 CP: 1.00D+00 2.10D+00 2.18D-01 5.70D-01 6.43D-01 CP: 1.09D+00 1.46D+00 2.08D+00 1.70D+00 1.34D+00 E= -4325.64905066746 Delta-E= -0.000000010547 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.64905066746 IErMin=11 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-03-0.177D-02 0.103D-02 0.262D-02 0.286D-02 0.258D-02 Coeff-Com: -0.140D-01-0.135D+00-0.125D-01 0.356D+00 0.798D+00 Coeff: 0.875D-03-0.177D-02 0.103D-02 0.262D-02 0.286D-02 0.258D-02 Coeff: -0.140D-01-0.135D+00-0.125D-01 0.356D+00 0.798D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=1.52D-05 DE=-1.05D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 2.10D+00 2.19D-01 5.69D-01 6.44D-01 CP: 1.10D+00 1.49D+00 2.19D+00 1.89D+00 1.68D+00 CP: 1.23D+00 E= -4325.64905066919 Delta-E= -0.000000001725 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.64905066919 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.304D-02-0.719D-04 0.165D-02 0.336D-02 0.158D-01 Coeff-Com: 0.334D-01-0.277D-01-0.141D+00-0.129D+00 0.376D+00 0.870D+00 Coeff: 0.152D-02-0.304D-02-0.719D-04 0.165D-02 0.336D-02 0.158D-01 Coeff: 0.334D-01-0.277D-01-0.141D+00-0.129D+00 0.376D+00 0.870D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=9.04D-06 DE=-1.73D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.11D-08 CP: 1.00D+00 2.10D+00 2.18D-01 5.69D-01 6.44D-01 CP: 1.10D+00 1.50D+00 2.26D+00 2.00D+00 1.92D+00 CP: 1.57D+00 1.17D+00 E= -4325.64905066960 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.64905066960 IErMin=13 ErrMin= 4.77D-07 ErrMax= 4.77D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-03-0.124D-02-0.198D-03 0.428D-03 0.121D-02 0.750D-02 Coeff-Com: 0.190D-01 0.515D-02-0.706D-01-0.119D+00 0.786D-01 0.447D+00 Coeff-Com: 0.631D+00 Coeff: 0.622D-03-0.124D-02-0.198D-03 0.428D-03 0.121D-02 0.750D-02 Coeff: 0.190D-01 0.515D-02-0.706D-01-0.119D+00 0.786D-01 0.447D+00 Coeff: 0.631D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.25D-06 DE=-4.15D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 1.00D+00 2.10D+00 2.18D-01 5.69D-01 6.44D-01 CP: 1.10D+00 1.50D+00 2.27D+00 2.03D+00 1.97D+00 CP: 1.68D+00 1.31D+00 1.02D+00 E= -4325.64905066967 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.64905066967 IErMin=14 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-04-0.837D-04-0.631D-04-0.357D-04 0.168D-04 0.804D-03 Coeff-Com: 0.278D-02 0.793D-02-0.629D-02-0.343D-01-0.360D-01 0.369D-01 Coeff-Com: 0.327D+00 0.701D+00 Coeff: 0.426D-04-0.837D-04-0.631D-04-0.357D-04 0.168D-04 0.804D-03 Coeff: 0.278D-02 0.793D-02-0.629D-02-0.343D-01-0.360D-01 0.369D-01 Coeff: 0.327D+00 0.701D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=8.39D-07 DE=-7.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 2.10D+00 2.18D-01 5.69D-01 6.44D-01 CP: 1.10D+00 1.50D+00 2.27D+00 2.04D+00 1.99D+00 CP: 1.72D+00 1.40D+00 1.24D+00 9.67D-01 E= -4325.64905066966 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.64905066967 IErMin=14 ErrMin= 1.56D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.200D-03 0.325D-04-0.797D-04-0.202D-03-0.128D-02 Coeff-Com: -0.316D-02 0.174D-03 0.126D-01 0.143D-01-0.180D-01-0.798D-01 Coeff-Com: -0.472D-01 0.164D+00 0.959D+00 Coeff: -0.100D-03 0.200D-03 0.325D-04-0.797D-04-0.202D-03-0.128D-02 Coeff: -0.316D-02 0.174D-03 0.126D-01 0.143D-01-0.180D-01-0.798D-01 Coeff: -0.472D-01 0.164D+00 0.959D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=4.20D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 7.12D-09 CP: 1.00D+00 2.10D+00 2.18D-01 5.69D-01 6.44D-01 CP: 1.10D+00 1.50D+00 2.27D+00 2.04D+00 2.00D+00 CP: 1.74D+00 1.44D+00 1.38D+00 1.19D+00 1.33D+00 E= -4325.64905066967 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.64905066967 IErMin=16 ErrMin= 4.44D-08 ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.474D-04 0.167D-04-0.780D-05-0.490D-04-0.464D-03 Coeff-Com: -0.134D-02-0.117D-02 0.481D-02 0.865D-02 0.260D-03-0.307D-01 Coeff-Com: -0.617D-01-0.402D-01 0.306D+00 0.816D+00 Coeff: -0.238D-04 0.474D-04 0.167D-04-0.780D-05-0.490D-04-0.464D-03 Coeff: -0.134D-02-0.117D-02 0.481D-02 0.865D-02 0.260D-03-0.307D-01 Coeff: -0.617D-01-0.402D-01 0.306D+00 0.816D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.75D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.20D-09 CP: 1.00D+00 2.10D+00 2.18D-01 5.69D-01 6.44D-01 CP: 1.10D+00 1.50D+00 2.27D+00 2.04D+00 2.00D+00 CP: 1.74D+00 1.45D+00 1.42D+00 1.27D+00 1.60D+00 CP: 1.32D+00 E= -4325.64905066968 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.64905066968 IErMin=17 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 1.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-04-0.618D-04-0.648D-05 0.309D-04 0.613D-04 0.336D-03 Coeff-Com: 0.713D-03-0.564D-03-0.296D-02-0.228D-02 0.721D-02 0.188D-01 Coeff-Com: -0.725D-02-0.722D-01-0.217D+00 0.315D+00 0.960D+00 Coeff: 0.310D-04-0.618D-04-0.648D-05 0.309D-04 0.613D-04 0.336D-03 Coeff: 0.713D-03-0.564D-03-0.296D-02-0.228D-02 0.721D-02 0.188D-01 Coeff: -0.725D-02-0.722D-01-0.217D+00 0.315D+00 0.960D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.04D-09 MaxDP=1.52D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.64905067 A.U. after 17 cycles Convg = 0.9042D-08 -V/T = 2.0036 KE= 4.310117576517D+03 PE=-1.337883564319D+04 EE= 3.209536108716D+03 Leave Link 502 at Sat Feb 6 19:42:54 2010, MaxMem= 33554432 cpu: 40.5 (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 19:42:54 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 19:42:54 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 19:43:00 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.24177560D+00 4.85699879D-01 2.19659315D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.011375705 0.004992981 0.009406741 2 17 0.003908446 0.001254710 -0.003551812 3 17 -0.000878689 -0.000714787 0.001895069 4 17 0.004983463 -0.001890961 0.000480932 5 6 0.003332228 -0.009042592 -0.015882693 6 6 0.001310331 0.000077731 0.009918756 7 17 -0.001279654 0.000537879 0.001697445 8 17 0.001941583 0.002585888 0.000542366 9 17 -0.001481141 -0.000046816 -0.001684122 10 1 -0.000460862 0.002245967 -0.002822682 ------------------------------------------------------------------- Cartesian Forces: Max 0.015882693 RMS 0.005114872 Leave Link 716 at Sat Feb 6 19:43:00 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 0.016022865 RMS 0.003727515 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 = .37275D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.83D-04 DEPred=-1.26D-03 R= 2.24D-01 Trust test= 2.24D-01 RLast= 2.47D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.02201 0.02892 0.04740 0.05096 Eigenvalues --- 0.05615 0.06871 0.07502 0.09438 0.10268 Eigenvalues --- 0.11096 0.11294 0.13476 0.16500 0.17674 Eigenvalues --- 0.20841 0.24328 0.25547 0.28375 0.29388 Eigenvalues --- 0.31290 0.34307 0.37181 0.417601000.00000 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=-1.40506181D-03 EMin= 1.27430404D-03 Quartic linear search produced a step of -0.43295. Iteration 1 RMS(Cart)= 0.03637514 RMS(Int)= 0.00758076 Iteration 2 RMS(Cart)= 0.00406896 RMS(Int)= 0.00186187 Iteration 3 RMS(Cart)= 0.00015608 RMS(Int)= 0.00186051 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00186051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33550 0.00075 -0.01497 0.00116 -0.01382 4.32168 R2 4.22186 0.00135 0.00425 -0.00039 0.00386 4.22571 R3 4.23895 0.00491 0.02093 -0.00725 0.01368 4.25263 R4 3.71400 -0.00585 0.00635 -0.00709 -0.00065 3.71335 R5 3.49608 0.00238 0.02139 -0.01162 0.01011 3.50619 R6 2.71343 -0.01602 -0.03003 -0.01298 -0.04359 2.66984 R7 3.44523 0.00013 0.00784 -0.00237 0.00547 3.45070 R8 2.04026 -0.00115 -0.00113 0.00116 0.00003 2.04029 R9 3.52729 -0.00186 0.00222 0.00281 0.00502 3.53232 R10 3.45719 -0.00128 -0.00458 0.00197 -0.00261 3.45458 A1 1.57228 0.00298 0.01154 0.01359 0.02173 1.59401 A2 1.64456 -0.00174 -0.01254 0.02426 0.01500 1.65957 A3 2.97276 -0.01059 0.00465 -0.07928 -0.07564 2.89712 A4 2.21129 -0.00595 0.01852 -0.08190 -0.06504 2.14625 A5 1.65102 0.00242 -0.00712 -0.00013 -0.01065 1.64037 A6 1.74580 0.00307 -0.00314 -0.00548 -0.00978 1.73601 A7 1.51983 0.00313 0.00241 0.01463 0.02040 1.54023 A8 1.85435 0.00019 -0.01167 0.01538 0.00493 1.85928 A9 2.20372 -0.00140 0.00365 0.00874 0.01280 2.21652 A10 1.87737 -0.00070 -0.00807 0.00241 -0.00604 1.87133 A11 2.14831 -0.00202 0.00289 -0.00494 -0.00172 2.14659 A12 2.08173 -0.00205 -0.00409 -0.00388 -0.00851 2.07322 A13 1.91672 0.00214 -0.00149 0.00094 -0.00058 1.91614 A14 1.95571 0.00083 -0.00234 0.00248 0.00024 1.95594 A15 2.06809 0.00217 0.01502 -0.00515 0.00973 2.07782 A16 2.06085 -0.00109 0.01503 -0.00783 0.01100 2.07184 A17 2.13265 0.00005 -0.01587 0.00051 -0.01925 2.11339 A18 1.90677 -0.00090 -0.00710 0.00554 -0.00154 1.90523 D1 2.30661 -0.00038 0.05538 -0.17169 -0.11404 2.19257 D2 -1.66711 0.00073 0.04664 -0.15749 -0.10868 -1.77578 D3 0.23460 -0.00195 0.00467 -0.00119 0.00227 0.23687 D4 2.54407 -0.00084 -0.00407 0.01302 0.00763 2.55171 D5 -2.26541 -0.00056 -0.00550 -0.00114 -0.00804 -2.27344 D6 0.04407 0.00055 -0.01423 0.01307 -0.00267 0.04139 D7 -1.08712 0.00242 0.02506 -0.01277 0.00728 -1.07984 D8 1.15834 0.00400 0.02649 -0.00693 0.01459 1.17293 D9 -2.79197 -0.00211 0.00709 -0.00303 0.00470 -2.78727 D10 -0.54651 -0.00053 0.00852 0.00281 0.01201 -0.53450 D11 0.80195 -0.00308 0.00711 -0.01137 -0.00344 0.79852 D12 3.04741 -0.00150 0.00855 -0.00553 0.00388 3.05129 D13 2.37801 -0.00192 -0.00424 -0.01679 -0.02077 2.35724 D14 -0.08326 0.00161 0.01081 -0.01576 -0.00480 -0.08805 D15 -0.17053 0.00124 0.00160 -0.00146 0.00045 -0.17008 D16 -2.63180 0.00476 0.01666 -0.00043 0.01643 -2.61537 Item Value Threshold Converged? Maximum Force 0.016023 0.000450 NO RMS Force 0.003728 0.000300 NO Maximum Displacement 0.136812 0.001800 NO RMS Displacement 0.037424 0.001200 NO Predicted change in Energy=-1.169290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:00 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 -1.005706 0.329193 0.094922 2 17 0 -0.898499 -1.620356 -1.095806 3 17 0 -3.168792 -0.007489 0.551079 4 17 0 1.074992 0.163859 0.936131 5 6 0 -1.031245 2.202733 0.686959 6 6 0 -1.119342 1.997920 -0.708155 7 17 0 0.375443 2.371144 -1.766600 8 17 0 -2.634022 2.436731 -1.632858 9 17 0 -2.339197 3.031592 1.654759 10 1 0 -0.065684 2.413803 1.121515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.286934 0.000000 3 Cl 2.236152 3.235398 0.000000 4 Cl 2.250394 3.347665 4.264660 0.000000 5 C 1.965022 4.220412 3.077766 2.941994 0.000000 6 C 1.855396 3.645677 3.131705 3.298872 1.412817 7 Cl 3.089078 4.243226 4.857070 3.558965 2.833211 8 Cl 3.174643 4.445270 3.321110 5.051974 2.829346 9 Cl 3.393266 5.593018 3.338016 4.516305 1.826030 10 H 2.506618 4.678091 3.977101 2.529379 1.079675 6 7 8 9 10 6 C 0.000000 7 Cl 1.869221 0.000000 8 Cl 1.828083 3.013149 0.000000 9 Cl 2.853049 4.417144 3.353984 0.000000 10 H 2.151940 2.921920 3.766093 2.415549 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5939096 0.4711859 0.4248786 Leave Link 202 at Sat Feb 6 19:43:00 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1533.8512686517 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 19:43:01 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:01 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 19:43:01 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. 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= -4325.82567387621 Leave Link 401 at Sat Feb 6 19:43:03 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64896265635 DIIS: error= 4.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64896265635 IErMin= 1 ErrMin= 4.59D-03 ErrMax= 4.59D-03 EMaxC= 1.00D-01 BMatC= 3.69D-03 BMatP= 3.69D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.10D-04 MaxDP=1.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 1.00D+00 E= -4325.64963012859 Delta-E= -0.000667472232 Rises=F Damp=T DIIS: error= 2.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.64963012859 IErMin= 2 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 9.77D-04 BMatP= 3.69D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: -0.844D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.824D+00 0.182D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=7.17D-04 MaxDP=1.46D-02 DE=-6.67D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.30D-04 CP: 9.99D-01 1.92D+00 E= -4325.64612537833 Delta-E= 0.003504750253 Rises=F Damp=F DIIS: error= 1.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.64963012859 IErMin= 2 ErrMin= 2.30D-03 ErrMax= 1.30D-02 EMaxC= 1.00D-01 BMatC= 7.92D-03 BMatP= 9.77D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.914D+00 0.859D-01 Coeff: 0.000D+00 0.914D+00 0.859D-01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.66D-04 MaxDP=1.38D-02 DE= 3.50D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.71D-05 CP: 1.00D+00 2.05D+00 9.05D-02 E= -4325.65036764565 Delta-E= -0.004242267320 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65036764565 IErMin= 4 ErrMin= 1.68D-03 ErrMax= 1.68D-03 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 9.77D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.231D+00 0.453D+00 0.121D+00 0.658D+00 Coeff-En: 0.000D+00 0.000D+00 0.448D-01 0.955D+00 Coeff: -0.227D+00 0.445D+00 0.119D+00 0.663D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.37D-05 MaxDP=1.06D-03 DE=-4.24D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 2.12D+00 2.07D-01 8.45D-01 E= -4325.65044085731 Delta-E= -0.000073211655 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65044085731 IErMin= 5 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.305D-02 0.208D-02 0.317D-01 0.321D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.127D-01 0.987D+00 Coeff: -0.304D-02 0.208D-02 0.316D-01 0.321D+00 0.648D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=5.09D-04 DE=-7.32D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 2.14D+00 2.01D-01 1.04D+00 9.02D-01 E= -4325.65044415354 Delta-E= -0.000003296229 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65044415354 IErMin= 6 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 3.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.482D-01-0.961D-01-0.750D-02-0.102D-01 0.358D+00 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.173D+00 0.827D+00 Coeff: 0.481D-01-0.960D-01-0.749D-02-0.102D-01 0.358D+00 0.708D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.55D-04 DE=-3.30D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 2.15D+00 2.08D-01 1.09D+00 1.10D+00 CP: 9.67D-01 E= -4325.65044537381 Delta-E= -0.000001220269 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65044537381 IErMin= 7 ErrMin= 5.87D-05 ErrMax= 5.87D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.273D-01-0.380D-02-0.510D-01 0.613D-01 0.243D+00 Coeff-Com: 0.764D+00 Coeff: 0.139D-01-0.273D-01-0.380D-02-0.510D-01 0.613D-01 0.243D+00 Coeff: 0.764D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=9.91D-05 DE=-1.22D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 2.16D+00 2.14D-01 1.10D+00 1.17D+00 CP: 1.10D+00 1.14D+00 E= -4325.65044557935 Delta-E= -0.000000205546 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65044557935 IErMin= 8 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02 0.843D-02-0.750D-03-0.209D-01-0.545D-01-0.530D-01 Coeff-Com: 0.360D+00 0.764D+00 Coeff: -0.411D-02 0.843D-02-0.750D-03-0.209D-01-0.545D-01-0.530D-01 Coeff: 0.360D+00 0.764D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=4.60D-05 DE=-2.06D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 2.16D+00 2.15D-01 1.11D+00 1.21D+00 CP: 1.17D+00 1.36D+00 1.19D+00 E= -4325.65044561646 Delta-E= -0.000000037106 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65044561646 IErMin= 9 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-02 0.853D-02-0.441D-04 0.178D-02-0.411D-01-0.757D-01 Coeff-Com: 0.263D-01 0.364D+00 0.721D+00 Coeff: -0.426D-02 0.853D-02-0.441D-04 0.178D-02-0.411D-01-0.757D-01 Coeff: 0.263D-01 0.364D+00 0.721D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.43D-05 DE=-3.71D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.30D-07 CP: 1.00D+00 2.16D+00 2.14D-01 1.11D+00 1.22D+00 CP: 1.20D+00 1.48D+00 1.44D+00 1.16D+00 E= -4325.65044562882 Delta-E= -0.000000012358 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65044562882 IErMin=10 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.233D-02 0.257D-03 0.466D-02-0.916D-02-0.234D-01 Coeff-Com: -0.512D-01 0.150D-01 0.324D+00 0.739D+00 Coeff: -0.118D-02 0.233D-02 0.257D-03 0.466D-02-0.916D-02-0.234D-01 Coeff: -0.512D-01 0.150D-01 0.324D+00 0.739D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=1.57D-05 DE=-1.24D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 2.16D+00 2.14D-01 1.12D+00 1.22D+00 CP: 1.21D+00 1.52D+00 1.58D+00 1.41D+00 1.26D+00 E= -4325.65044563150 Delta-E= -0.000000002683 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65044563150 IErMin=11 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 5.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-03-0.155D-02 0.191D-03 0.152D-02 0.851D-02 0.121D-01 Coeff-Com: -0.337D-01-0.110D+00-0.604D-01 0.346D+00 0.837D+00 Coeff: 0.765D-03-0.155D-02 0.191D-03 0.152D-02 0.851D-02 0.121D-01 Coeff: -0.337D-01-0.110D+00-0.604D-01 0.346D+00 0.837D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=1.35D-05 DE=-2.68D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 2.16D+00 2.15D-01 1.12D+00 1.23D+00 CP: 1.22D+00 1.55D+00 1.66D+00 1.61D+00 1.75D+00 CP: 1.37D+00 E= -4325.65044563275 Delta-E= -0.000000001253 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65044563275 IErMin=12 ErrMin= 8.67D-07 ErrMax= 8.67D-07 EMaxC= 1.00D-01 BMatC= 6.08D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-03-0.149D-02-0.120D-03-0.117D-02 0.610D-02 0.115D-01 Coeff-Com: 0.122D-01-0.332D-01-0.134D+00-0.229D+00 0.232D+00 0.114D+01 Coeff: 0.748D-03-0.149D-02-0.120D-03-0.117D-02 0.610D-02 0.115D-01 Coeff: 0.122D-01-0.332D-01-0.134D+00-0.229D+00 0.232D+00 0.114D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.51D-07 MaxDP=1.17D-05 DE=-1.25D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.99D-08 CP: 1.00D+00 2.16D+00 2.15D-01 1.12D+00 1.23D+00 CP: 1.22D+00 1.56D+00 1.73D+00 1.76D+00 2.16D+00 CP: 2.02D+00 1.52D+00 E= -4325.65044563320 Delta-E= -0.000000000453 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65044563320 IErMin=13 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 6.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.493D-03-0.107D-03-0.740D-03 0.144D-02 0.343D-02 Coeff-Com: 0.117D-01 0.325D-02-0.555D-01-0.178D+00-0.328D-01 0.560D+00 Coeff-Com: 0.687D+00 Coeff: 0.250D-03-0.493D-03-0.107D-03-0.740D-03 0.144D-02 0.343D-02 Coeff: 0.117D-01 0.325D-02-0.555D-01-0.178D+00-0.328D-01 0.560D+00 Coeff: 0.687D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=3.33D-06 DE=-4.53D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.39D-08 CP: 1.00D+00 2.16D+00 2.14D-01 1.12D+00 1.23D+00 CP: 1.22D+00 1.56D+00 1.74D+00 1.80D+00 2.27D+00 CP: 2.23D+00 1.81D+00 1.14D+00 E= -4325.65044563327 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65044563327 IErMin=14 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.213D-03-0.109D-04-0.887D-04-0.110D-02-0.149D-02 Coeff-Com: 0.292D-02 0.123D-01 0.910D-02-0.258D-01-0.857D-01-0.305D-01 Coeff-Com: 0.359D+00 0.762D+00 Coeff: -0.106D-03 0.213D-03-0.109D-04-0.887D-04-0.110D-02-0.149D-02 Coeff: 0.292D-02 0.123D-01 0.910D-02-0.258D-01-0.857D-01-0.305D-01 Coeff: 0.359D+00 0.762D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=1.37D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 2.16D+00 2.14D-01 1.12D+00 1.23D+00 CP: 1.22D+00 1.56D+00 1.74D+00 1.81D+00 2.32D+00 CP: 2.32D+00 1.97D+00 1.41D+00 1.03D+00 E= -4325.65044563329 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65044563329 IErMin=14 ErrMin= 1.89D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 3.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.218D-03 0.230D-04 0.285D-04-0.712D-03-0.116D-02 Coeff-Com: -0.326D-03 0.527D-02 0.113D-01 0.143D-01-0.316D-01-0.927D-01 Coeff-Com: 0.377D-01 0.291D+00 0.767D+00 Coeff: -0.109D-03 0.218D-03 0.230D-04 0.285D-04-0.712D-03-0.116D-02 Coeff: -0.326D-03 0.527D-02 0.113D-01 0.143D-01-0.316D-01-0.927D-01 Coeff: 0.377D-01 0.291D+00 0.767D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.88D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.92D-09 CP: 1.00D+00 2.16D+00 2.14D-01 1.12D+00 1.23D+00 CP: 1.22D+00 1.56D+00 1.74D+00 1.81D+00 2.33D+00 CP: 2.35D+00 2.02D+00 1.51D+00 1.18D+00 1.04D+00 E= -4325.65044563328 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.65044563329 IErMin=16 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 3.22D-14 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-04 0.592D-04 0.980D-05 0.126D-04-0.125D-03-0.211D-03 Coeff-Com: -0.388D-03 0.638D-03 0.266D-02 0.762D-02-0.178D-02-0.268D-01 Coeff-Com: -0.286D-01 0.175D-01 0.281D+00 0.748D+00 Coeff: -0.298D-04 0.592D-04 0.980D-05 0.126D-04-0.125D-03-0.211D-03 Coeff: -0.388D-03 0.638D-03 0.266D-02 0.762D-02-0.178D-02-0.268D-01 Coeff: -0.286D-01 0.175D-01 0.281D+00 0.748D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=6.57D-08 DE= 5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65044563 A.U. after 16 cycles Convg = 0.6586D-08 -V/T = 2.0036 KE= 4.310139416977D+03 PE=-1.337947454365D+04 EE= 3.209833412389D+03 Leave Link 502 at Sat Feb 6 19:43:41 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 19:43:41 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 19:43:41 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 19:43:48 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.22144793D+00 4.58962964D-01 2.55890889D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.011678027 0.008210318 0.006744614 2 17 0.003451425 0.000279367 -0.002989938 3 17 0.000364035 -0.002158066 0.002186699 4 17 0.002101143 -0.001022361 0.000323581 5 6 0.007958604 -0.006720539 -0.001052783 6 6 -0.000956966 -0.001224392 -0.003779276 7 17 -0.001738875 0.000062865 0.002507425 8 17 0.001546471 0.001469745 -0.001445433 9 17 -0.000657840 -0.000740498 -0.001195136 10 1 -0.000389968 0.001843561 -0.001299752 ------------------------------------------------------------------- Cartesian Forces: Max 0.011678027 RMS 0.003809017 Leave Link 716 at Sat Feb 6 19:43:48 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 0.006891205 RMS 0.002383830 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 = .23838D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -1.39D-03 DEPred=-1.17D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 4.1305D+00 6.0563D-01 Trust test= 1.19D+00 RLast= 2.02D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.02249 0.02387 0.03629 0.05061 Eigenvalues --- 0.05423 0.06358 0.07250 0.08042 0.10099 Eigenvalues --- 0.11016 0.11235 0.12846 0.13907 0.17129 Eigenvalues --- 0.20953 0.22194 0.24376 0.28295 0.28963 Eigenvalues --- 0.29938 0.31812 0.37387 0.416781000.00000 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=-4.09197459D-03 EMin= 2.85462892D-03 Quartic linear search produced a step of 0.24758. Iteration 1 RMS(Cart)= 0.08049367 RMS(Int)= 0.01580934 Iteration 2 RMS(Cart)= 0.01145752 RMS(Int)= 0.00397545 Iteration 3 RMS(Cart)= 0.00060642 RMS(Int)= 0.00396409 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00396409 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00396409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32168 0.00148 -0.00342 0.02320 0.01978 4.34146 R2 4.22571 0.00042 0.00095 0.01181 0.01276 4.23848 R3 4.25263 0.00214 0.00339 0.00337 0.00676 4.25939 R4 3.71335 -0.00578 -0.00016 -0.10655 -0.10812 3.60523 R5 3.50619 0.00117 0.00250 -0.03709 -0.03512 3.47107 R6 2.66984 -0.00055 -0.01079 -0.00481 -0.01300 2.65684 R7 3.45070 -0.00050 0.00135 0.00226 0.00361 3.45431 R8 2.04029 -0.00051 0.00001 0.00188 0.00188 2.04217 R9 3.53232 -0.00279 0.00124 -0.00839 -0.00715 3.52517 R10 3.45458 -0.00020 -0.00065 0.00398 0.00333 3.45791 A1 1.59401 -0.00010 0.00538 0.05795 0.07188 1.66589 A2 1.65957 0.00033 0.00371 -0.02357 -0.03092 1.62864 A3 2.89712 -0.00657 -0.01873 -0.11225 -0.12999 2.76713 A4 2.14625 -0.00689 -0.01610 -0.11666 -0.12512 2.02113 A5 1.64037 0.00376 -0.00264 0.03608 0.04023 1.68060 A6 1.73601 0.00508 -0.00242 0.02846 0.02898 1.76499 A7 1.54023 0.00098 0.00505 0.00030 -0.00260 1.53763 A8 1.85928 0.00118 0.00122 0.01570 0.01329 1.87257 A9 2.21652 -0.00109 0.00317 0.02823 0.03009 2.24661 A10 1.87133 0.00007 -0.00150 0.03957 0.03927 1.91060 A11 2.14659 -0.00125 -0.00043 -0.03764 -0.03868 2.10791 A12 2.07322 -0.00075 -0.00211 -0.01437 -0.01819 2.05503 A13 1.91614 0.00105 -0.00014 -0.00622 -0.01011 1.90603 A14 1.95594 0.00105 0.00006 0.02615 0.02533 1.98127 A15 2.07782 0.00226 0.00241 0.00305 0.00565 2.08347 A16 2.07184 -0.00091 0.00272 -0.06843 -0.07095 2.00089 A17 2.11339 0.00205 -0.00477 0.05312 0.05499 2.16838 A18 1.90523 -0.00152 -0.00038 0.00838 0.00760 1.91282 D1 2.19257 0.00136 -0.02823 0.18036 0.14539 2.33796 D2 -1.77578 0.00199 -0.02691 0.25323 0.22068 -1.55510 D3 0.23687 -0.00341 0.00056 -0.04487 -0.04214 0.19473 D4 2.55171 -0.00278 0.00189 0.02799 0.03315 2.58486 D5 -2.27344 0.00037 -0.00199 -0.02809 -0.02719 -2.30063 D6 0.04139 0.00100 -0.00066 0.04477 0.04810 0.08950 D7 -1.07984 -0.00021 0.00180 -0.00208 0.00576 -1.07408 D8 1.17293 0.00081 0.00361 0.04079 0.05089 1.22381 D9 -2.78727 -0.00176 0.00116 -0.06200 -0.06158 -2.84885 D10 -0.53450 -0.00074 0.00297 -0.01913 -0.01646 -0.55096 D11 0.79852 -0.00243 -0.00085 -0.08090 -0.08229 0.71623 D12 3.05129 -0.00141 0.00096 -0.03803 -0.03716 3.01412 D13 2.35724 -0.00005 -0.00514 -0.07560 -0.08034 2.27690 D14 -0.08805 0.00115 -0.00119 -0.06653 -0.06696 -0.15501 D15 -0.17008 0.00139 0.00011 0.03612 0.03431 -0.13577 D16 -2.61537 0.00259 0.00407 0.04518 0.04769 -2.56769 Item Value Threshold Converged? Maximum Force 0.006891 0.000450 NO RMS Force 0.002384 0.000300 NO Maximum Displacement 0.232196 0.001800 NO RMS Displacement 0.081875 0.001200 NO Predicted change in Energy=-2.352833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:48 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 -1.049763 0.332388 0.149157 2 17 0 -0.825182 -1.499724 -1.218679 3 17 0 -3.207319 -0.032594 0.641459 4 17 0 1.038595 0.135890 0.974103 5 6 0 -1.020270 2.163592 0.683530 6 6 0 -1.150203 1.957444 -0.701130 7 17 0 0.372482 2.372612 -1.695580 8 17 0 -2.646984 2.373538 -1.668003 9 17 0 -2.283175 3.104369 1.611633 10 1 0 -0.040234 2.411615 1.065454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.297400 0.000000 3 Cl 2.242905 3.359637 0.000000 4 Cl 2.253971 3.310165 4.262256 0.000000 5 C 1.907808 4.132353 3.099707 2.904296 0.000000 6 C 1.836814 3.510770 3.161412 3.303831 1.405938 7 Cl 3.096506 4.081276 4.905277 3.545961 2.764709 8 Cl 3.165357 4.303837 3.381873 5.056806 2.867051 9 Cl 3.368088 5.597685 3.411131 4.500274 1.827939 10 H 2.486349 4.596953 4.022978 2.520146 1.080672 6 7 8 9 10 6 C 0.000000 7 Cl 1.865440 0.000000 8 Cl 1.829845 3.019592 0.000000 9 Cl 2.819208 4.304142 3.379716 0.000000 10 H 2.135209 2.791982 3.777351 2.410188 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5922658 0.4731112 0.4320027 Leave Link 202 at Sat Feb 6 19:43:48 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1536.6831145879 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 19:43:48 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:48 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 19:43:48 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. 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= -4325.83828345209 Leave Link 401 at Sat Feb 6 19:43:50 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64452575585 DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64452575585 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.07D-02 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-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=1.92D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-02 CP: 1.01D+00 E= -4322.70970386536 Delta-E= 2.934821890492 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.35D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.64452575585 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 3.35D-01 EMaxC= 1.00D+00 BMatC= 5.43D+00 BMatP= 1.52D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D+00 0.334D-02 Coeff: 0.997D+00 0.334D-02 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=3.35D-02 DE= 2.93D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-03 CP: 1.00D+00 1.76D-02 E= -4325.65062626420 Delta-E= -2.940922398846 Rises=F Damp=F DIIS: error= 7.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.65062626420 IErMin= 3 ErrMin= 7.04D-03 ErrMax= 7.04D-03 EMaxC= 1.00D+00 BMatC= 2.20D-03 BMatP= 1.52D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-01 0.152D-01 0.935D+00 Coeff: 0.502D-01 0.152D-01 0.935D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.88D-04 MaxDP=9.49D-03 DE=-2.94D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 4.04D-04 CP: 1.00D+00 4.12D-02 1.01D+00 E= -4325.65046458774 Delta-E= 0.000161676460 Rises=F Damp=F DIIS: error= 6.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4325.65062626420 IErMin= 4 ErrMin= 6.44D-03 ErrMax= 6.44D-03 EMaxC= 1.00D+00 BMatC= 2.17D-03 BMatP= 2.20D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02 0.304D-02 0.557D+00 0.444D+00 Coeff: -0.414D-02 0.304D-02 0.557D+00 0.444D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=1.20D-02 DE= 1.62D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 1.00D+00 3.34D-02 1.06D+00 4.35D-01 E= -4325.65198446959 Delta-E= -0.001519881849 Rises=F Damp=F DIIS: error= 7.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65198446959 IErMin= 5 ErrMin= 7.15D-04 ErrMax= 7.15D-04 EMaxC= 1.00D+00 BMatC= 9.60D-05 BMatP= 2.17D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02-0.226D-03 0.267D+00 0.268D+00 0.469D+00 Coeff: -0.331D-02-0.226D-03 0.267D+00 0.268D+00 0.469D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=3.50D-03 DE=-1.52D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.52D-05 CP: 1.00D+00 3.28D-02 1.06D+00 5.56D-01 7.14D-01 E= -4325.65208000686 Delta-E= -0.000095537263 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65208000686 IErMin= 6 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D+00 BMatC= 1.11D-05 BMatP= 9.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02-0.367D-03 0.117D+00 0.935D-01 0.203D+00 0.589D+00 Coeff: -0.166D-02-0.367D-03 0.117D+00 0.935D-01 0.203D+00 0.589D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=5.85D-04 DE=-9.55D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 3.23D-02 1.07D+00 5.63D-01 8.02D-01 CP: 9.59D-01 E= -4325.65208910400 Delta-E= -0.000009097144 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65208910400 IErMin= 7 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D+00 BMatC= 1.50D-06 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.170D-04-0.349D-01-0.631D-01-0.755D-01 0.376D+00 Coeff-Com: 0.797D+00 Coeff: 0.142D-03-0.170D-04-0.349D-01-0.631D-01-0.755D-01 0.376D+00 Coeff: 0.797D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=3.20D-04 DE=-9.10D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.51D-06 CP: 1.00D+00 3.23D-02 1.07D+00 5.65D-01 8.69D-01 CP: 1.30D+00 1.09D+00 E= -4325.65209238505 Delta-E= -0.000003281053 Rises=F Damp=F DIIS: error= 8.28D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65209238505 IErMin= 7 ErrMin= 6.64D-05 ErrMax= 8.28D-05 EMaxC= 1.00D+00 BMatC= 3.96D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03 0.301D-04-0.258D-01-0.288D-01-0.313D-01 0.123D+00 Coeff-Com: 0.274D+00 0.689D+00 Coeff: 0.202D-03 0.301D-04-0.258D-01-0.288D-01-0.313D-01 0.123D+00 Coeff: 0.274D+00 0.689D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.77D-06 MaxDP=1.07D-04 DE=-3.28D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 1.00D+00 3.25D-02 1.08D+00 5.71D-01 8.88D-01 CP: 1.36D+00 1.16D+00 1.07D+00 E= -4325.65209288231 Delta-E= -0.000000497253 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65209288231 IErMin= 9 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D+00 BMatC= 3.42D-08 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-04 0.122D-04-0.430D-02 0.320D-02 0.702D-02-0.432D-01 Coeff-Com: -0.103D+00 0.330D+00 0.810D+00 Coeff: 0.772D-04 0.122D-04-0.430D-02 0.320D-02 0.702D-02-0.432D-01 Coeff: -0.103D+00 0.330D+00 0.810D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.10D-04 DE=-4.97D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 3.26D-02 1.08D+00 5.75D-01 9.02D-01 CP: 1.39D+00 1.21D+00 1.42D+00 1.16D+00 E= -4325.65209300682 Delta-E= -0.000000124516 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65209300682 IErMin= 9 ErrMin= 1.85D-05 ErrMax= 2.61D-05 EMaxC= 1.00D+00 BMatC= 3.65D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-05-0.395D-05 0.360D-02 0.464D-02 0.328D-02-0.418D-01 Coeff-Com: -0.719D-01 0.174D-01 0.309D+00 0.776D+00 Coeff: -0.144D-05-0.395D-05 0.360D-02 0.464D-02 0.328D-02-0.418D-01 Coeff: -0.719D-01 0.174D-01 0.309D+00 0.776D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=6.41D-05 DE=-1.25D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 3.25D-02 1.08D+00 5.74D-01 9.04D-01 CP: 1.41D+00 1.25D+00 1.54D+00 1.39D+00 1.22D+00 E= -4325.65209306025 Delta-E= -0.000000053429 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65209306025 IErMin=11 ErrMin= 6.85D-06 ErrMax= 6.85D-06 EMaxC= 1.00D+00 BMatC= 1.53D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-04-0.355D-05 0.254D-02 0.135D-02 0.136D-03-0.814D-02 Coeff-Com: -0.923D-02-0.684D-01-0.583D-01 0.296D+00 0.844D+00 Coeff: -0.185D-04-0.355D-05 0.254D-02 0.135D-02 0.136D-03-0.814D-02 Coeff: -0.923D-02-0.684D-01-0.583D-01 0.296D+00 0.844D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=4.43D-05 DE=-5.34D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 1.00D+00 3.25D-02 1.08D+00 5.74D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.62D+00 1.54D+00 1.60D+00 CP: 1.22D+00 E= -4325.65209307224 Delta-E= -0.000000011987 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65209307224 IErMin=12 ErrMin= 5.14D-06 ErrMax= 5.14D-06 EMaxC= 1.00D+00 BMatC= 1.80D-09 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.504D-06-0.129D-03-0.636D-03-0.556D-05 0.132D-01 Coeff-Com: 0.195D-01-0.449D-01-0.148D+00-0.160D+00 0.473D+00 0.848D+00 Coeff: -0.120D-04 0.504D-06-0.129D-03-0.636D-03-0.556D-05 0.132D-01 Coeff: 0.195D-01-0.449D-01-0.148D+00-0.160D+00 0.473D+00 0.848D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.15D-05 DE=-1.20D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 3.25D-02 1.08D+00 5.74D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.68D+00 1.64D+00 1.86D+00 CP: 1.59D+00 1.21D+00 E= -4325.65209307748 Delta-E= -0.000000005244 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65209307748 IErMin=13 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D+00 BMatC= 1.30D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-05 0.609D-06-0.587D-03-0.675D-03-0.208D-03 0.921D-02 Coeff-Com: 0.137D-01-0.115D-01-0.700D-01-0.147D+00 0.953D-01 0.429D+00 Coeff-Com: 0.683D+00 Coeff: -0.239D-05 0.609D-06-0.587D-03-0.675D-03-0.208D-03 0.921D-02 Coeff: 0.137D-01-0.115D-01-0.700D-01-0.147D+00 0.953D-01 0.429D+00 Coeff: 0.683D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=1.04D-05 DE=-5.24D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 3.25D-02 1.08D+00 5.75D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.69D+00 1.67D+00 1.94D+00 CP: 1.72D+00 1.43D+00 1.15D+00 E= -4325.65209307808 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65209307808 IErMin=14 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D+00 BMatC= 2.58D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-05 0.894D-07-0.268D-03-0.224D-03-0.174D-03 0.132D-02 Coeff-Com: 0.254D-02 0.493D-02-0.495D-03-0.352D-01-0.623D-01 0.529D-02 Coeff-Com: 0.313D+00 0.771D+00 Coeff: 0.191D-05 0.894D-07-0.268D-03-0.224D-03-0.174D-03 0.132D-02 Coeff: 0.254D-02 0.493D-02-0.495D-03-0.352D-01-0.623D-01 0.529D-02 Coeff: 0.313D+00 0.771D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=4.29D-06 DE=-5.95D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 3.25D-02 1.08D+00 5.75D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.69D+00 1.68D+00 1.97D+00 CP: 1.78D+00 1.54D+00 1.37D+00 1.13D+00 E= -4325.65209307818 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65209307818 IErMin=15 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D+00 BMatC= 2.58D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-06-0.146D-07 0.511D-04 0.745D-04 0.714D-04-0.102D-02 Coeff-Com: -0.164D-02 0.170D-02 0.878D-02 0.170D-01-0.196D-01-0.529D-01 Coeff-Com: -0.504D-01 0.703D-01 0.103D+01 Coeff: 0.230D-06-0.146D-07 0.511D-04 0.745D-04 0.714D-04-0.102D-02 Coeff: -0.164D-02 0.170D-02 0.878D-02 0.170D-01-0.196D-01-0.529D-01 Coeff: -0.504D-01 0.703D-01 0.103D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=9.67D-07 DE=-1.06D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 3.25D-02 1.08D+00 5.75D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.69D+00 1.68D+00 1.97D+00 CP: 1.79D+00 1.59D+00 1.48D+00 1.36D+00 1.35D+00 E= -4325.65209307821 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.65209307821 IErMin=16 ErrMin= 6.06D-08 ErrMax= 6.06D-08 EMaxC= 1.00D+00 BMatC= 6.29D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-06-0.265D-07 0.797D-04 0.776D-04 0.564D-04-0.760D-03 Coeff-Com: -0.131D-02 0.338D-04 0.484D-02 0.148D-01 0.111D-03-0.304D-01 Coeff-Com: -0.750D-01-0.925D-01 0.474D+00 0.706D+00 Coeff: -0.273D-06-0.265D-07 0.797D-04 0.776D-04 0.564D-04-0.760D-03 Coeff: -0.131D-02 0.338D-04 0.484D-02 0.148D-01 0.111D-03-0.304D-01 Coeff: -0.750D-01-0.925D-01 0.474D+00 0.706D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=3.53D-07 DE=-2.55D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 8.20D-09 CP: 1.00D+00 3.25D-02 1.08D+00 5.75D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.69D+00 1.68D+00 1.97D+00 CP: 1.79D+00 1.60D+00 1.52D+00 1.44D+00 1.56D+00 CP: 1.05D+00 E= -4325.65209307818 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4325.65209307821 IErMin=17 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D+00 BMatC= 8.28D-14 BMatP= 6.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-07-0.665D-08 0.111D-04 0.212D-05-0.873D-05 0.290D-04 Coeff-Com: 0.784D-05-0.301D-03-0.378D-03 0.291D-03 0.376D-02 0.156D-02 Coeff-Com: -0.758D-02-0.343D-01-0.841D-01 0.209D+00 0.912D+00 Coeff: -0.933D-07-0.665D-08 0.111D-04 0.212D-05-0.873D-05 0.290D-04 Coeff: 0.784D-05-0.301D-03-0.378D-03 0.291D-03 0.376D-02 0.156D-02 Coeff: -0.758D-02-0.343D-01-0.841D-01 0.209D+00 0.912D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.82D-07 DE= 3.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 3.30D-09 CP: 1.00D+00 3.25D-02 1.08D+00 5.75D-01 9.05D-01 CP: 1.41D+00 1.27D+00 1.69D+00 1.68D+00 1.97D+00 CP: 1.79D+00 1.61D+00 1.53D+00 1.47D+00 1.64D+00 CP: 1.27D+00 1.23D+00 E= -4325.65209307821 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4325.65209307821 IErMin=18 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D+00 BMatC= 2.39D-14 BMatP= 8.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-08 0.357D-08-0.712D-05-0.472D-05 0.250D-05 0.760D-04 Coeff-Com: 0.985D-04-0.711D-05-0.464D-03-0.150D-02-0.257D-03 0.361D-02 Coeff-Com: 0.787D-02 0.979D-02-0.654D-01-0.514D-01 0.103D+00 0.995D+00 Coeff: 0.592D-08 0.357D-08-0.712D-05-0.472D-05 0.250D-05 0.760D-04 Coeff: 0.985D-04-0.711D-05-0.464D-03-0.150D-02-0.257D-03 0.361D-02 Coeff: 0.787D-02 0.979D-02-0.654D-01-0.514D-01 0.103D+00 0.995D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=9.87D-08 DE=-3.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65209308 A.U. after 18 cycles Convg = 0.5120D-08 -V/T = 2.0036 KE= 4.310154783572D+03 PE=-1.338493395533D+04 EE= 3.212443964092D+03 Leave Link 502 at Sat Feb 6 19:44:33 2010, MaxMem= 33554432 cpu: 43.0 (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 19:44:33 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 19:44:33 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 19:44:40 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.22740539D+00 3.67525920D-01 2.72844701D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.005376619 -0.003605719 0.004495201 2 17 -0.000626378 0.000555670 -0.001736374 3 17 0.003063065 -0.001351054 0.000883021 4 17 0.001263776 -0.001671528 0.001495750 5 6 0.000798045 0.005434897 0.008622843 6 6 0.004083191 0.002030254 -0.015409482 7 17 -0.001451096 -0.001467710 -0.003179689 8 17 0.003349771 0.000678453 0.002572286 9 17 -0.003081549 -0.001486376 0.002539105 10 1 -0.002022206 0.000883113 -0.000282662 ------------------------------------------------------------------- Cartesian Forces: Max 0.015409482 RMS 0.004094682 Leave Link 716 at Sat Feb 6 19:44:40 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 0.012069027 RMS 0.003184323 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 = .31843D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.65D-03 DEPred=-2.35D-03 R= 7.00D-01 SS= 1.41D+00 RLast= 4.16D-01 DXNew= 4.1305D+00 1.2487D+00 Trust test= 7.00D-01 RLast= 4.16D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.01935 0.03071 0.03677 0.04941 Eigenvalues --- 0.05199 0.06133 0.07364 0.08121 0.10231 Eigenvalues --- 0.11060 0.11475 0.12539 0.13908 0.17975 Eigenvalues --- 0.21442 0.23086 0.24839 0.28232 0.29205 Eigenvalues --- 0.31544 0.31940 0.37533 0.451831000.00000 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=-3.52517309D-03 EMin= 2.52508282D-03 Quartic linear search produced a step of -0.20314. Iteration 1 RMS(Cart)= 0.11611889 RMS(Int)= 0.04351371 Iteration 2 RMS(Cart)= 0.04489066 RMS(Int)= 0.01264014 Iteration 3 RMS(Cart)= 0.00482776 RMS(Int)= 0.01237169 Iteration 4 RMS(Cart)= 0.00012279 RMS(Int)= 0.01237137 Iteration 5 RMS(Cart)= 0.00000824 RMS(Int)= 0.01237137 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.01237137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34146 0.00053 -0.00402 0.03319 0.02917 4.37063 R2 4.23848 -0.00253 -0.00259 -0.02291 -0.02550 4.21297 R3 4.25939 0.00186 -0.00137 -0.01513 -0.01650 4.24289 R4 3.60523 0.00180 0.02196 -0.06163 -0.04014 3.56509 R5 3.47107 0.00499 0.00713 -0.00684 0.00032 3.47140 R6 2.65684 0.01207 0.00264 0.02294 0.02618 2.68302 R7 3.45431 0.00265 -0.00073 -0.00666 -0.00740 3.44691 R8 2.04217 -0.00173 -0.00038 -0.00233 -0.00272 2.03946 R9 3.52517 0.00019 0.00145 -0.00770 -0.00625 3.51892 R10 3.45791 -0.00395 -0.00068 -0.00869 -0.00937 3.44853 A1 1.66589 0.00002 -0.01460 0.02083 -0.01780 1.64809 A2 1.62864 -0.00117 0.00628 0.07676 0.11369 1.74233 A3 2.76713 -0.00068 0.02641 -0.21768 -0.19431 2.57282 A4 2.02113 -0.00429 0.02542 -0.25955 -0.22933 1.79180 A5 1.68060 0.00064 -0.00817 0.01328 -0.01500 1.66560 A6 1.76499 0.00565 -0.00589 0.04763 0.03281 1.79780 A7 1.53763 0.00290 0.00053 0.06553 0.08687 1.62450 A8 1.87257 0.00177 -0.00270 0.06423 0.07188 1.94446 A9 2.24661 -0.00368 -0.00611 -0.02297 -0.02533 2.22128 A10 1.91060 0.00170 -0.00798 0.04854 0.03778 1.94838 A11 2.10791 0.00367 0.00786 -0.00522 -0.00076 2.10715 A12 2.05503 -0.00306 0.00370 -0.03495 -0.02742 2.02761 A13 1.90603 0.00059 0.00205 0.00232 0.00482 1.91086 A14 1.98127 0.00342 -0.00514 0.01284 0.00686 1.98812 A15 2.08347 -0.00082 -0.00115 -0.02002 -0.01999 2.06348 A16 2.00089 0.00620 0.01441 0.01189 0.04652 2.04741 A17 2.16838 -0.00280 -0.01117 -0.01135 -0.04355 2.12483 A18 1.91282 -0.00240 -0.00154 0.01873 0.01730 1.93012 D1 2.33796 -0.00112 -0.02954 -0.32473 -0.32724 2.01072 D2 -1.55510 -0.00244 -0.04483 -0.27661 -0.29441 -1.84950 D3 0.19473 -0.00194 0.00856 -0.04822 -0.05191 0.14281 D4 2.58486 -0.00326 -0.00673 -0.00010 -0.01908 2.56577 D5 -2.30063 0.00298 0.00552 0.01878 0.01209 -2.28854 D6 0.08950 0.00166 -0.00977 0.06690 0.04492 0.13442 D7 -1.07408 0.00268 -0.00117 -0.05412 -0.07934 -1.15342 D8 1.22381 0.00191 -0.01034 -0.03161 -0.06601 1.15780 D9 -2.84885 0.00093 0.01251 -0.02546 -0.00888 -2.85773 D10 -0.55096 0.00016 0.00334 -0.00295 0.00445 -0.54651 D11 0.71623 0.00046 0.01672 -0.03729 -0.01921 0.69702 D12 3.01412 -0.00031 0.00755 -0.01478 -0.00588 3.00824 D13 2.27690 0.00359 0.01632 0.01956 0.03749 2.31439 D14 -0.15501 0.00261 0.01360 -0.01827 -0.00375 -0.15876 D15 -0.13577 0.00170 -0.00697 0.07467 0.06899 -0.06678 D16 -2.56769 0.00071 -0.00969 0.03684 0.02776 -2.53993 Item Value Threshold Converged? Maximum Force 0.012069 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.476575 0.001800 NO RMS Displacement 0.142195 0.001200 NO Predicted change in Energy=-2.560828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:40 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 -1.000073 0.344684 0.231315 2 17 0 -0.959854 -1.247531 -1.445720 3 17 0 -3.123155 -0.045697 0.788446 4 17 0 1.048496 0.039998 1.098279 5 6 0 -1.030392 2.175819 0.684254 6 6 0 -1.102430 1.918716 -0.710206 7 17 0 0.412915 2.290039 -1.726761 8 17 0 -2.617459 2.252792 -1.671086 9 17 0 -2.365692 3.081203 1.535324 10 1 0 -0.074409 2.509108 1.058101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.312836 0.000000 3 Cl 2.229410 3.334032 0.000000 4 Cl 2.245239 3.487568 4.184018 0.000000 5 C 1.886564 4.032504 3.053792 3.009140 0.000000 6 C 1.836984 3.253679 3.191896 3.380337 1.419792 7 Cl 3.100807 3.804981 4.928055 3.667083 2.812326 8 Cl 3.142600 3.879523 3.404126 5.099516 2.841185 9 Cl 3.324739 5.440675 3.302890 4.593105 1.824025 10 H 2.495027 4.600594 3.986803 2.712754 1.079235 6 7 8 9 10 6 C 0.000000 7 Cl 1.862133 0.000000 8 Cl 1.824886 3.031114 0.000000 9 Cl 2.826590 4.357499 3.321252 0.000000 10 H 2.128920 2.835654 3.739153 2.409359 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5826313 0.4823317 0.4497803 Leave Link 202 at Sat Feb 6 19:44:40 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1544.1267045087 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 19:44:40 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:40 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 19:44:40 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= -4325.84062217117 Leave Link 401 at Sat Feb 6 19:44:42 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.63756349765 DIIS: error= 1.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.63756349765 IErMin= 1 ErrMin= 1.96D-02 ErrMax= 1.96D-02 EMaxC= 1.00D-01 BMatC= 4.29D-02 BMatP= 4.29D-02 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.63D-02 MaxDP=2.19D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-02 CP: 1.01D+00 E= -4322.79807625280 Delta-E= 2.839487244848 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.30D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.63756349765 IErMin= 1 ErrMin= 1.96D-02 ErrMax= 3.30D-01 EMaxC= 1.00D+00 BMatC= 5.26D+00 BMatP= 4.29D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D+00 0.618D-02 Coeff: 0.994D+00 0.618D-02 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.17D-02 DE= 2.84D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.96D-03 CP: 9.98D-01 5.10D-03 E= -4325.64298973597 Delta-E= -2.844913483170 Rises=F Damp=F DIIS: error= 1.95D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.64298973597 IErMin= 3 ErrMin= 1.95D-02 ErrMax= 1.95D-02 EMaxC= 1.00D+00 BMatC= 1.65D-02 BMatP= 4.29D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-01 0.421D-01 0.871D+00 Coeff: 0.867D-01 0.421D-01 0.871D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=2.45D-02 DE=-2.84D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.87D-04 CP: 1.00D+00 6.67D-02 9.46D-01 E= -4325.64616285757 Delta-E= -0.003173121595 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.64616285757 IErMin= 4 ErrMin= 1.65D-02 ErrMax= 1.65D-02 EMaxC= 1.00D+00 BMatC= 1.12D-02 BMatP= 1.65D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.151D-02 0.464D+00 0.536D+00 Coeff: -0.189D-02 0.151D-02 0.464D+00 0.536D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.80D-04 MaxDP=9.59D-03 DE=-3.17D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.38D-04 CP: 9.99D-01 4.35D-02 1.02D+00 5.77D-01 E= -4325.65210161116 Delta-E= -0.005938753597 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65210161116 IErMin= 5 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D+00 BMatC= 4.70D-04 BMatP= 1.12D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02-0.150D-02 0.284D+00 0.336D+00 0.385D+00 Coeff: -0.258D-02-0.150D-02 0.284D+00 0.336D+00 0.385D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=7.32D-03 DE=-5.94D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 7.08D-05 CP: 9.99D-01 4.22D-02 1.02D+00 6.54D-01 4.98D-01 E= -4325.65250607266 Delta-E= -0.000404461500 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65250607266 IErMin= 6 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D+00 BMatC= 1.00D-04 BMatP= 4.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-03-0.572D-03 0.877D-01 0.354D-01 0.100D+00 0.778D+00 Coeff: -0.967D-03-0.572D-03 0.877D-01 0.354D-01 0.100D+00 0.778D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=9.19D-04 DE=-4.04D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.73D-05 CP: 9.99D-01 3.99D-02 1.03D+00 6.31D-01 5.68D-01 CP: 1.15D+00 E= -4325.65256798113 Delta-E= -0.000061908469 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65256798113 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D+00 BMatC= 5.33D-06 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03-0.116D-04-0.221D-02-0.550D-01-0.172D-01 0.551D+00 Coeff-Com: 0.524D+00 Coeff: -0.208D-03-0.116D-04-0.221D-02-0.550D-01-0.172D-01 0.551D+00 Coeff: 0.524D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=9.43D-04 DE=-6.19D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 9.99D-01 3.97D-02 1.03D+00 6.25D-01 5.87D-01 CP: 1.38D+00 8.14D-01 E= -4325.65257519286 Delta-E= -0.000007211727 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65257519286 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.76D-04 EMaxC= 1.00D+00 BMatC= 1.81D-06 BMatP= 5.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03 0.106D-03-0.199D-01-0.262D-01-0.193D-01 0.109D+00 Coeff-Com: 0.182D+00 0.775D+00 Coeff: 0.114D-03 0.106D-03-0.199D-01-0.262D-01-0.193D-01 0.109D+00 Coeff: 0.182D+00 0.775D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.91D-04 DE=-7.21D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.11D-06 CP: 9.99D-01 4.01D-02 1.03D+00 6.33D-01 6.02D-01 CP: 1.48D+00 9.21D-01 1.26D+00 E= -4325.65257752563 Delta-E= -0.000002332774 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65257752563 IErMin= 9 ErrMin= 4.99D-05 ErrMax= 4.99D-05 EMaxC= 1.00D+00 BMatC= 1.65D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04 0.268D-04-0.549D-02 0.389D-02 0.125D-02-0.624D-01 Coeff-Com: -0.476D-01 0.199D+00 0.911D+00 Coeff: 0.505D-04 0.268D-04-0.549D-02 0.389D-02 0.125D-02-0.624D-01 Coeff: -0.476D-01 0.199D+00 0.911D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=2.51D-04 DE=-2.33D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 9.99D-01 4.03D-02 1.03D+00 6.35D-01 6.11D-01 CP: 1.53D+00 9.93D-01 1.65D+00 1.49D+00 E= -4325.65257812896 Delta-E= -0.000000603328 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65257812896 IErMin=10 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D+00 BMatC= 6.66D-08 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-05-0.231D-04 0.429D-02 0.952D-02 0.565D-02-0.675D-01 Coeff-Com: -0.786D-01-0.181D+00 0.466D+00 0.842D+00 Coeff: -0.587D-05-0.231D-04 0.429D-02 0.952D-02 0.565D-02-0.675D-01 Coeff: -0.786D-01-0.181D+00 0.466D+00 0.842D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.13D-04 DE=-6.03D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 9.99D-01 4.03D-02 1.03D+00 6.35D-01 6.16D-01 CP: 1.56D+00 1.05D+00 1.94D+00 2.11D+00 1.34D+00 E= -4325.65257843153 Delta-E= -0.000000302571 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65257843153 IErMin=11 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 6.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04-0.158D-04 0.340D-02 0.313D-02 0.128D-02-0.151D-01 Coeff-Com: -0.207D-01-0.130D+00-0.311D-01 0.325D+00 0.864D+00 Coeff: -0.173D-04-0.158D-04 0.340D-02 0.313D-02 0.128D-02-0.151D-01 Coeff: -0.207D-01-0.130D+00-0.311D-01 0.325D+00 0.864D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.30D-04 DE=-3.03D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 9.99D-01 4.03D-02 1.03D+00 6.35D-01 6.18D-01 CP: 1.58D+00 1.07D+00 2.11D+00 2.48D+00 1.81D+00 CP: 1.29D+00 E= -4325.65257852200 Delta-E= -0.000000090462 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65257852200 IErMin=12 ErrMin= 7.13D-06 ErrMax= 7.13D-06 EMaxC= 1.00D+00 BMatC= 4.45D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-05 0.167D-05-0.499D-04-0.250D-02-0.222D-02 0.256D-01 Coeff-Com: 0.278D-01 0.134D-01-0.245D+00-0.230D+00 0.493D+00 0.920D+00 Coeff: -0.760D-05 0.167D-05-0.499D-04-0.250D-02-0.222D-02 0.256D-01 Coeff: 0.278D-01 0.134D-01-0.245D+00-0.230D+00 0.493D+00 0.920D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=1.04D-04 DE=-9.05D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.80D-07 CP: 9.99D-01 4.03D-02 1.03D+00 6.34D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.24D+00 2.78D+00 2.19D+00 CP: 1.87D+00 1.18D+00 E= -4325.65257855560 Delta-E= -0.000000033606 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65257855560 IErMin=13 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D+00 BMatC= 1.02D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-06 0.319D-05-0.699D-03-0.186D-02-0.149D-02 0.163D-01 Coeff-Com: 0.187D-01 0.288D-01-0.127D+00-0.174D+00 0.105D+00 0.465D+00 Coeff-Com: 0.670D+00 Coeff: 0.466D-06 0.319D-05-0.699D-03-0.186D-02-0.149D-02 0.163D-01 Coeff: 0.187D-01 0.288D-01-0.127D+00-0.174D+00 0.105D+00 0.465D+00 Coeff: 0.670D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.93D-05 DE=-3.36D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 9.99D-01 4.03D-02 1.03D+00 6.35D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.27D+00 2.86D+00 2.29D+00 CP: 2.03D+00 1.42D+00 1.14D+00 E= -4325.65257855908 Delta-E= -0.000000003476 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65257855908 IErMin=14 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D+00 BMatC= 8.72D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-05 0.863D-06-0.272D-03-0.199D-03-0.131D-03 0.859D-03 Coeff-Com: 0.177D-02 0.946D-02-0.491D-03-0.202D-01-0.611D-01 0.288D-02 Coeff-Com: 0.270D+00 0.797D+00 Coeff: 0.123D-05 0.863D-06-0.272D-03-0.199D-03-0.131D-03 0.859D-03 Coeff: 0.177D-02 0.946D-02-0.491D-03-0.202D-01-0.611D-01 0.288D-02 Coeff: 0.270D+00 0.797D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=9.25D-06 DE=-3.48D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 9.99D-01 4.03D-02 1.03D+00 6.34D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.28D+00 2.88D+00 2.32D+00 CP: 2.09D+00 1.52D+00 1.38D+00 1.19D+00 E= -4325.65257855959 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65257855959 IErMin=14 ErrMin= 7.00D-07 ErrMax= 7.90D-07 EMaxC= 1.00D+00 BMatC= 4.81D-11 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-06-0.172D-06 0.366D-05 0.184D-03 0.167D-03-0.246D-02 Coeff-Com: -0.241D-02-0.102D-02 0.226D-01 0.247D-01-0.446D-01-0.865D-01 Coeff-Com: -0.333D-01 0.301D+00 0.821D+00 Coeff: 0.662D-06-0.172D-06 0.366D-05 0.184D-03 0.167D-03-0.246D-02 Coeff: -0.241D-02-0.102D-02 0.226D-01 0.247D-01-0.446D-01-0.865D-01 Coeff: -0.333D-01 0.301D+00 0.821D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.82D-06 DE=-5.17D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 9.99D-01 4.03D-02 1.03D+00 6.34D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.28D+00 2.89D+00 2.33D+00 CP: 2.12D+00 1.56D+00 1.53D+00 1.51D+00 1.37D+00 E= -4325.65257855978 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.65257855978 IErMin=16 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D+00 BMatC= 7.81D-12 BMatP= 4.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-06-0.250D-06 0.828D-04 0.727D-04 0.718D-04-0.176D-03 Coeff-Com: -0.599D-03-0.309D-02-0.420D-03 0.639D-02 0.177D-01 0.472D-02 Coeff-Com: -0.753D-01-0.237D+00-0.701D-02 0.129D+01 Coeff: -0.360D-06-0.250D-06 0.828D-04 0.727D-04 0.718D-04-0.176D-03 Coeff: -0.599D-03-0.309D-02-0.420D-03 0.639D-02 0.177D-01 0.472D-02 Coeff: -0.753D-01-0.237D+00-0.701D-02 0.129D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=3.59D-06 DE=-1.87D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 9.99D-01 4.03D-02 1.03D+00 6.34D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.28D+00 2.89D+00 2.33D+00 CP: 2.13D+00 1.59D+00 1.64D+00 1.76D+00 1.95D+00 CP: 1.72D+00 E= -4325.65257855985 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4325.65257855985 IErMin=17 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D+00 BMatC= 1.52D-12 BMatP= 7.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-06-0.475D-07 0.287D-04-0.147D-04-0.166D-04 0.475D-03 Coeff-Com: 0.368D-03-0.726D-03-0.477D-02-0.377D-02 0.140D-01 0.205D-01 Coeff-Com: -0.186D-01-0.131D+00-0.190D+00 0.408D+00 0.906D+00 Coeff: -0.282D-06-0.475D-07 0.287D-04-0.147D-04-0.166D-04 0.475D-03 Coeff: 0.368D-03-0.726D-03-0.477D-02-0.377D-02 0.140D-01 0.205D-01 Coeff: -0.186D-01-0.131D+00-0.190D+00 0.408D+00 0.906D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=1.45D-06 DE=-6.55D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 9.99D-01 4.03D-02 1.03D+00 6.34D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.28D+00 2.89D+00 2.34D+00 CP: 2.13D+00 1.60D+00 1.67D+00 1.85D+00 2.19D+00 CP: 2.18D+00 1.35D+00 E= -4325.65257855986 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4325.65257855986 IErMin=18 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D+00 BMatC= 4.77D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-07 0.540D-07-0.111D-04-0.306D-04-0.327D-04 0.291D-03 Coeff-Com: 0.390D-03 0.646D-03-0.226D-02-0.411D-02 0.141D-02 0.970D-02 Coeff-Com: 0.134D-01 0.892D-02-0.951D-01-0.178D+00 0.440D+00 0.805D+00 Coeff: -0.298D-07 0.540D-07-0.111D-04-0.306D-04-0.327D-04 0.291D-03 Coeff: 0.390D-03 0.646D-03-0.226D-02-0.411D-02 0.141D-02 0.970D-02 Coeff: 0.134D-01 0.892D-02-0.951D-01-0.178D+00 0.440D+00 0.805D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=6.53D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 6.42D-09 CP: 9.99D-01 4.03D-02 1.03D+00 6.34D-01 6.19D-01 CP: 1.58D+00 1.09D+00 2.28D+00 2.89D+00 2.34D+00 CP: 2.13D+00 1.61D+00 1.68D+00 1.89D+00 2.29D+00 CP: 2.39D+00 1.68D+00 1.10D+00 E= -4325.65257855988 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4325.65257855988 IErMin=19 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D+00 BMatC= 8.79D-14 BMatP= 4.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-07-0.537D-08-0.269D-05 0.577D-05 0.684D-05-0.675D-04 Coeff-Com: -0.705D-04 0.709D-04 0.536D-03 0.512D-03-0.165D-02-0.233D-02 Coeff-Com: 0.287D-02 0.144D-01 0.226D-01-0.551D-01-0.114D+00 0.446D-01 Coeff-Com: 0.109D+01 Coeff: 0.135D-07-0.537D-08-0.269D-05 0.577D-05 0.684D-05-0.675D-04 Coeff: -0.705D-04 0.709D-04 0.536D-03 0.512D-03-0.165D-02-0.233D-02 Coeff: 0.287D-02 0.144D-01 0.226D-01-0.551D-01-0.114D+00 0.446D-01 Coeff: 0.109D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.71D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4325.65257855986 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 6.04D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4325.65257855988 IErMin=20 ErrMin= 6.04D-09 ErrMax= 6.04D-09 EMaxC= 1.00D+00 BMatC= 3.56D-15 BMatP= 8.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.04D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.07D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.08D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.60D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.12D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.386D-05-0.111D-04-0.241D-04 0.478D-04 0.169D-03 0.118D-03 Coeff-Com: -0.511D-03-0.535D-03-0.147D-02 0.611D-02 0.132D-01-0.390D-01 Coeff-Com: -0.544D-01 0.135D+00 0.941D+00 Coeff: -0.386D-05-0.111D-04-0.241D-04 0.478D-04 0.169D-03 0.118D-03 Coeff: -0.511D-03-0.535D-03-0.147D-02 0.611D-02 0.132D-01-0.390D-01 Coeff: -0.544D-01 0.135D+00 0.941D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.33D-09 MaxDP=2.50D-08 DE= 2.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65257856 A.U. after 20 cycles Convg = 0.2328D-08 -V/T = 2.0036 KE= 4.310115705912D+03 PE=-1.339986059105D+04 EE= 3.219965602065D+03 Leave Link 502 at Sat Feb 6 19:45:30 2010, MaxMem= 33554432 cpu: 48.1 (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 19:45:31 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 19:45:31 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 19:45:37 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.24965305D+00 3.45237544D-01 3.35110193D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008592997 -0.004883565 -0.001904509 2 17 0.002771014 -0.001207359 0.001656465 3 17 0.000301184 -0.003023375 0.001681201 4 17 0.000304922 0.000867722 -0.000734547 5 6 0.008982135 0.003841899 0.003122051 6 6 -0.001262238 0.000993911 -0.010374849 7 17 -0.003036014 -0.000138519 0.002106286 8 17 0.002892788 0.001409378 -0.001000467 9 17 -0.002298938 0.002007500 0.003223233 10 1 -0.000061857 0.000132406 0.002225136 ------------------------------------------------------------------- Cartesian Forces: Max 0.010374849 RMS 0.003613630 Leave Link 716 at Sat Feb 6 19:45:37 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 0.007483828 RMS 0.002737957 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 = .27380D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -4.85D-04 DEPred=-2.56D-03 R= 1.90D-01 Trust test= 1.90D-01 RLast= 5.89D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01247 0.02594 0.03437 0.03603 0.04962 Eigenvalues --- 0.05139 0.06021 0.07418 0.07670 0.10062 Eigenvalues --- 0.10971 0.11379 0.12413 0.13503 0.18166 Eigenvalues --- 0.20425 0.22087 0.23683 0.28026 0.29094 Eigenvalues --- 0.31080 0.32606 0.36236 0.379261000.00000 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=-1.31355851D-03 EMin= 1.24702121D-02 Quartic linear search produced a step of -0.39367. Iteration 1 RMS(Cart)= 0.06730940 RMS(Int)= 0.00483495 Iteration 2 RMS(Cart)= 0.00733106 RMS(Int)= 0.00179837 Iteration 3 RMS(Cart)= 0.00006111 RMS(Int)= 0.00179754 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00179754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37063 -0.00032 -0.01148 0.00690 -0.00458 4.36605 R2 4.21297 0.00066 0.01004 -0.00818 0.00186 4.21483 R3 4.24289 -0.00012 0.00650 0.00631 0.01280 4.25569 R4 3.56509 0.00375 0.01580 0.01114 0.02709 3.59218 R5 3.47140 0.00510 -0.00013 0.02971 0.02952 3.50091 R6 2.68302 0.00748 -0.01031 0.03422 0.02381 2.70682 R7 3.44691 0.00419 0.00291 0.00959 0.01250 3.45941 R8 2.03946 0.00075 0.00107 -0.00100 0.00006 2.03952 R9 3.51892 -0.00365 0.00246 -0.01185 -0.00939 3.50953 R10 3.44853 -0.00162 0.00369 -0.01007 -0.00638 3.44215 A1 1.64809 -0.00211 0.00701 -0.01007 -0.00195 1.64614 A2 1.74233 -0.00112 -0.04476 -0.00962 -0.05927 1.68306 A3 2.57282 0.00447 0.07649 0.03525 0.11365 2.68648 A4 1.79180 0.00329 0.09028 0.02904 0.11785 1.90965 A5 1.66560 0.00498 0.00591 0.01319 0.02146 1.68705 A6 1.79780 0.00578 -0.01292 0.03252 0.02046 1.81827 A7 1.62450 -0.00303 -0.03420 -0.00255 -0.04000 1.58450 A8 1.94446 -0.00213 -0.02830 -0.00462 -0.03439 1.91006 A9 2.22128 0.00138 0.00997 -0.02100 -0.01181 2.20947 A10 1.94838 -0.00116 -0.01487 0.00834 -0.00613 1.94225 A11 2.10715 0.00084 0.00030 0.00445 0.00512 2.11227 A12 2.02761 0.00067 0.01079 0.00884 0.01927 2.04687 A13 1.91086 -0.00106 -0.00190 -0.00143 -0.00361 1.90725 A14 1.98812 -0.00068 -0.00270 -0.00133 -0.00393 1.98420 A15 2.06348 0.00355 0.00787 0.00902 0.01697 2.08045 A16 2.04741 -0.00151 -0.01831 0.01269 -0.00883 2.03857 A17 2.12483 0.00264 0.01715 -0.00755 0.01298 2.13781 A18 1.93012 -0.00200 -0.00681 -0.00347 -0.01039 1.91973 D1 2.01072 0.00451 0.12882 0.00267 0.12825 2.13897 D2 -1.84950 0.00263 0.11590 -0.01761 0.09517 -1.75433 D3 0.14281 -0.00227 0.02044 -0.02011 0.00176 0.14458 D4 2.56577 -0.00415 0.00751 -0.04038 -0.03132 2.53446 D5 -2.28854 0.00035 -0.00476 0.00526 0.00193 -2.28661 D6 0.13442 -0.00153 -0.01769 -0.01501 -0.03115 0.10327 D7 -1.15342 -0.00010 0.03123 0.00418 0.03964 -1.11377 D8 1.15780 -0.00014 0.02599 0.00704 0.03731 1.19512 D9 -2.85773 -0.00022 0.00350 -0.00119 0.00094 -2.85679 D10 -0.54651 -0.00026 -0.00175 0.00167 -0.00139 -0.54790 D11 0.69702 -0.00054 0.00756 0.00545 0.01304 0.71006 D12 3.00824 -0.00059 0.00231 0.00831 0.01071 3.01895 D13 2.31439 -0.00050 -0.01476 0.03248 0.01751 2.33190 D14 -0.15876 0.00172 0.00147 0.03067 0.03191 -0.12685 D15 -0.06678 -0.00067 -0.02716 0.01688 -0.01052 -0.07729 D16 -2.53993 0.00155 -0.01093 0.01506 0.00388 -2.53605 Item Value Threshold Converged? Maximum Force 0.007484 0.000450 NO RMS Force 0.002738 0.000300 NO Maximum Displacement 0.275700 0.001800 NO RMS Displacement 0.072474 0.001200 NO Predicted change in Energy=-1.803969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:37 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 -1.030137 0.345995 0.185908 2 17 0 -0.911408 -1.393425 -1.330116 3 17 0 -3.146131 -0.071018 0.754519 4 17 0 1.035973 0.077201 1.040607 5 6 0 -1.025619 2.180652 0.683340 6 6 0 -1.114601 1.955062 -0.728373 7 17 0 0.403674 2.323165 -1.732563 8 17 0 -2.609204 2.353111 -1.690462 9 17 0 -2.348974 3.071017 1.581800 10 1 0 -0.065625 2.477370 1.077285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310412 0.000000 3 Cl 2.230393 3.329933 0.000000 4 Cl 2.252015 3.402259 4.194498 0.000000 5 C 1.900902 4.103788 3.093810 2.966868 0.000000 6 C 1.852604 3.408188 3.229719 3.358663 1.432390 7 Cl 3.105727 3.962883 4.951646 3.624172 2.810653 8 Cl 3.169027 4.129030 3.484626 5.091740 2.858744 9 Cl 3.333705 5.520606 3.345480 4.551229 1.830641 10 H 2.503516 4.636160 4.010982 2.641150 1.079269 6 7 8 9 10 6 C 0.000000 7 Cl 1.857163 0.000000 8 Cl 1.821510 3.013322 0.000000 9 Cl 2.847092 4.372797 3.360179 0.000000 10 H 2.152569 2.852939 3.761071 2.412598 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5811253 0.4779594 0.4369833 Leave Link 202 at Sat Feb 6 19:45:37 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1536.0743646630 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 19:45:38 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:38 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 19:45:38 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. 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= -4325.83896007114 Leave Link 401 at Sat Feb 6 19:45:39 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.64956089228 DIIS: error= 1.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.64956089228 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.57D-02 MaxDP=1.95D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-02 CP: 1.01D+00 E= -4322.81819551848 Delta-E= 2.831365373797 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.35D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4325.64956089228 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 3.35D-01 EMaxC= 1.00D+00 BMatC= 5.21D+00 BMatP= 1.73D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D+00 0.246D-02 Coeff: 0.998D+00 0.246D-02 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=1.70D-02 DE= 2.83D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 9.81D-04 CP: 9.99D-01 -7.48D-03 E= -4325.65255646562 Delta-E= -2.834360947145 Rises=F Damp=F DIIS: error= 7.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.65255646562 IErMin= 3 ErrMin= 7.42D-03 ErrMax= 7.42D-03 EMaxC= 1.00D+00 BMatC= 2.32D-03 BMatP= 1.73D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01 0.173D-01 0.953D+00 Coeff: 0.292D-01 0.173D-01 0.953D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.10D-04 MaxDP=1.17D-02 DE=-2.83D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 9.99D-01 1.27D-02 9.97D-01 E= -4325.65325685158 Delta-E= -0.000700385957 Rises=F Damp=F DIIS: error= 4.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65325685158 IErMin= 4 ErrMin= 4.91D-03 ErrMax= 4.91D-03 EMaxC= 1.00D+00 BMatC= 1.06D-03 BMatP= 2.32D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.936D-03 0.426D+00 0.576D+00 Coeff: -0.286D-02 0.936D-03 0.426D+00 0.576D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=6.88D-03 DE=-7.00D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 9.99D-01 6.36D-03 1.04D+00 5.64D-01 E= -4325.65382493004 Delta-E= -0.000568078453 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65382493004 IErMin= 5 ErrMin= 1.31D-03 ErrMax= 1.31D-03 EMaxC= 1.00D+00 BMatC= 1.09D-04 BMatP= 1.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02-0.275D-03 0.284D+00 0.372D+00 0.347D+00 Coeff: -0.176D-02-0.275D-03 0.284D+00 0.372D+00 0.347D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.88D-05 MaxDP=1.43D-03 DE=-5.68D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.00D-05 CP: 9.99D-01 4.50D-03 1.04D+00 6.54D-01 5.58D-01 E= -4325.65391878163 Delta-E= -0.000093851592 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65391878163 IErMin= 6 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D+00 BMatC= 3.21D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-03-0.201D-03 0.730D-01 0.671D-01 0.827D-01 0.778D+00 Coeff: -0.617D-03-0.201D-03 0.730D-01 0.671D-01 0.827D-01 0.778D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=6.23D-04 DE=-9.39D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 9.99D-01 3.92D-03 1.05D+00 6.54D-01 6.02D-01 CP: 1.20D+00 E= -4325.65392179220 Delta-E= -0.000003010571 Rises=F Damp=F DIIS: error= 3.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65392179220 IErMin= 7 ErrMin= 3.05D-05 ErrMax= 3.05D-05 EMaxC= 1.00D+00 BMatC= 6.67D-07 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.333D-04-0.190D-01-0.470D-01-0.321D-01 0.516D+00 Coeff-Com: 0.582D+00 Coeff: 0.131D-04-0.333D-04-0.190D-01-0.470D-01-0.321D-01 0.516D+00 Coeff: 0.582D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=2.54D-04 DE=-3.01D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.91D-06 CP: 9.99D-01 3.71D-03 1.05D+00 6.58D-01 6.37D-01 CP: 1.47D+00 7.98D-01 E= -4325.65392297985 Delta-E= -0.000001187647 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65392297985 IErMin= 7 ErrMin= 3.05D-05 ErrMax= 8.53D-05 EMaxC= 1.00D+00 BMatC= 3.63D-07 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-04 0.104D-04-0.196D-01-0.247D-01-0.105D-01 0.129D+00 Coeff-Com: 0.285D+00 0.641D+00 Coeff: 0.756D-04 0.104D-04-0.196D-01-0.247D-01-0.105D-01 0.129D+00 Coeff: 0.285D+00 0.641D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=1.29D-04 DE=-1.19D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 9.99D-01 3.84D-03 1.05D+00 6.64D-01 6.61D-01 CP: 1.53D+00 9.45D-01 1.16D+00 E= -4325.65392342763 Delta-E= -0.000000447786 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65392342763 IErMin= 9 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D+00 BMatC= 2.27D-08 BMatP= 3.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-04 0.939D-05-0.433D-02 0.146D-02 0.544D-02-0.724D-01 Coeff-Com: -0.149D-01 0.224D+00 0.861D+00 Coeff: 0.388D-04 0.939D-05-0.433D-02 0.146D-02 0.544D-02-0.724D-01 Coeff: -0.149D-01 0.224D+00 0.861D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.42D-04 DE=-4.48D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 9.99D-01 3.88D-03 1.05D+00 6.67D-01 6.81D-01 CP: 1.59D+00 1.07D+00 1.57D+00 1.48D+00 E= -4325.65392357797 Delta-E= -0.000000150333 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65392357797 IErMin=10 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D+00 BMatC= 1.77D-08 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-04-0.231D-05 0.795D-02 0.993D-02 0.379D-03-0.771D-01 Coeff-Com: -0.125D+00-0.202D+00 0.267D+00 0.112D+01 Coeff: -0.221D-04-0.231D-05 0.795D-02 0.993D-02 0.379D-03-0.771D-01 Coeff: -0.125D+00-0.202D+00 0.267D+00 0.112D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=1.60D-04 DE=-1.50D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 9.58D-07 CP: 9.99D-01 3.85D-03 1.05D+00 6.68D-01 6.92D-01 CP: 1.66D+00 1.17D+00 2.02D+00 2.24D+00 1.76D+00 E= -4325.65392367731 Delta-E= -0.000000099345 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65392367731 IErMin=11 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D+00 BMatC= 2.18D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-04-0.198D-05 0.482D-02 0.412D-02-0.232D-02-0.168D-01 Coeff-Com: -0.508D-01-0.146D+00-0.903D-01 0.504D+00 0.794D+00 Coeff: -0.200D-04-0.198D-05 0.482D-02 0.412D-02-0.232D-02-0.168D-01 Coeff: -0.508D-01-0.146D+00-0.903D-01 0.504D+00 0.794D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=6.91D-05 DE=-9.93D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.90D-07 CP: 9.99D-01 3.85D-03 1.06D+00 6.68D-01 6.95D-01 CP: 1.68D+00 1.21D+00 2.21D+00 2.59D+00 2.28D+00 CP: 1.32D+00 E= -4325.65392369594 Delta-E= -0.000000018630 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65392369594 IErMin=12 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D+00 BMatC= 1.14D-09 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05-0.593D-07-0.115D-02-0.264D-02-0.194D-02 0.337D-01 Coeff-Com: 0.364D-01 0.357D-02-0.204D+00-0.237D+00 0.543D+00 0.830D+00 Coeff: -0.140D-05-0.593D-07-0.115D-02-0.264D-02-0.194D-02 0.337D-01 Coeff: 0.364D-01 0.357D-02-0.204D+00-0.237D+00 0.543D+00 0.830D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.69D-05 DE=-1.86D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 9.99D-01 3.85D-03 1.06D+00 6.68D-01 6.97D-01 CP: 1.69D+00 1.23D+00 2.34D+00 2.83D+00 2.71D+00 CP: 1.76D+00 9.97D-01 E= -4325.65392370186 Delta-E= -0.000000005921 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65392370186 IErMin=13 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D+00 BMatC= 2.65D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-05 0.191D-06-0.102D-02-0.124D-02-0.400D-04 0.136D-01 Coeff-Com: 0.181D-01 0.147D-01-0.562D-01-0.145D+00 0.900D-01 0.298D+00 Coeff-Com: 0.769D+00 Coeff: 0.201D-05 0.191D-06-0.102D-02-0.124D-02-0.400D-04 0.136D-01 Coeff: 0.181D-01 0.147D-01-0.562D-01-0.145D+00 0.900D-01 0.298D+00 Coeff: 0.769D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=8.98D-06 DE=-5.92D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 6.82D-08 CP: 9.99D-01 3.85D-03 1.06D+00 6.68D-01 6.98D-01 CP: 1.69D+00 1.24D+00 2.36D+00 2.88D+00 2.80D+00 CP: 1.87D+00 1.16D+00 1.08D+00 E= -4325.65392370224 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65392370224 IErMin=14 ErrMin= 4.19D-07 ErrMax= 4.19D-07 EMaxC= 1.00D+00 BMatC= 1.35D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-06 0.647D-07-0.133D-03-0.369D-04 0.975D-04-0.123D-02 Coeff-Com: -0.275D-03 0.364D-02 0.140D-01-0.764D-02-0.446D-01-0.383D-01 Coeff-Com: 0.182D+00 0.892D+00 Coeff: 0.993D-06 0.647D-07-0.133D-03-0.369D-04 0.975D-04-0.123D-02 Coeff: -0.275D-03 0.364D-02 0.140D-01-0.764D-02-0.446D-01-0.383D-01 Coeff: 0.182D+00 0.892D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.89D-06 DE=-3.80D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 9.99D-01 3.85D-03 1.06D+00 6.68D-01 6.98D-01 CP: 1.69D+00 1.24D+00 2.36D+00 2.89D+00 2.82D+00 CP: 1.90D+00 1.20D+00 1.20D+00 1.13D+00 E= -4325.65392370229 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65392370229 IErMin=15 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D+00 BMatC= 8.90D-13 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-06 0.743D-09 0.369D-04 0.869D-04 0.270D-04-0.159D-02 Coeff-Com: -0.169D-02-0.642D-04 0.936D-02 0.105D-01-0.220D-01-0.424D-01 Coeff-Com: -0.576D-02 0.314D+00 0.739D+00 Coeff: 0.251D-06 0.743D-09 0.369D-04 0.869D-04 0.270D-04-0.159D-02 Coeff: -0.169D-02-0.642D-04 0.936D-02 0.105D-01-0.220D-01-0.424D-01 Coeff: -0.576D-02 0.314D+00 0.739D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=3.89D-07 DE=-4.82D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 9.99D-01 3.85D-03 1.06D+00 6.68D-01 6.98D-01 CP: 1.69D+00 1.24D+00 2.36D+00 2.89D+00 2.83D+00 CP: 1.91D+00 1.21D+00 1.23D+00 1.26D+00 1.05D+00 E= -4325.65392370226 Delta-E= 0.000000000034 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.65392370229 IErMin=15 ErrMin= 7.85D-08 ErrMax= 1.25D-07 EMaxC= 1.00D+00 BMatC= 7.60D-13 BMatP= 8.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-06-0.549D-08 0.436D-04 0.543D-04 0.113D-04-0.341D-03 Coeff-Com: -0.642D-03-0.941D-03 0.303D-03 0.602D-02 0.271D-02-0.741D-02 Coeff-Com: -0.414D-01-0.924D-01 0.318D+00 0.816D+00 Coeff: -0.106D-06-0.549D-08 0.436D-04 0.543D-04 0.113D-04-0.341D-03 Coeff: -0.642D-03-0.941D-03 0.303D-03 0.602D-02 0.271D-02-0.741D-02 Coeff: -0.414D-01-0.924D-01 0.318D+00 0.816D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.27D-07 DE= 3.37D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.33D-09 CP: 9.99D-01 3.85D-03 1.06D+00 6.68D-01 6.98D-01 CP: 1.69D+00 1.24D+00 2.36D+00 2.89D+00 2.83D+00 CP: 1.91D+00 1.21D+00 1.25D+00 1.32D+00 1.26D+00 CP: 1.06D+00 E= -4325.65392370226 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4325.65392370229 IErMin=17 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D+00 BMatC= 2.56D-14 BMatP= 7.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-07 0.188D-08-0.437D-06-0.678D-05-0.729D-05 0.114D-03 Coeff-Com: 0.104D-03-0.616D-04-0.745D-03-0.588D-03 0.215D-02 0.309D-02 Coeff-Com: -0.257D-02-0.315D-01-0.376D-01 0.594D-01 0.101D+01 Coeff: -0.166D-07 0.188D-08-0.437D-06-0.678D-05-0.729D-05 0.114D-03 Coeff: 0.104D-03-0.616D-04-0.745D-03-0.588D-03 0.215D-02 0.309D-02 Coeff: -0.257D-02-0.315D-01-0.376D-01 0.594D-01 0.101D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=1.10D-07 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65392370 A.U. after 17 cycles Convg = 0.5487D-08 -V/T = 2.0036 KE= 4.310079336117D+03 PE=-1.338367240177D+04 EE= 3.211864777282D+03 Leave Link 502 at Sat Feb 6 19:46:20 2010, MaxMem= 33554432 cpu: 40.5 (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 19:46:20 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 19:46:20 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 19:46:27 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.25165262D+00 4.22754901D-01 2.61895290D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.004838423 -0.001183720 0.000479448 2 17 0.001284720 0.001415872 -0.000066582 3 17 0.000226643 -0.000538254 0.000177241 4 17 0.000189307 0.000545179 -0.000507016 5 6 0.003214659 -0.000039801 -0.005369488 6 6 0.001681847 -0.000002513 0.003045746 7 17 -0.001048847 -0.000573865 0.000556815 8 17 0.000678939 -0.000224849 0.000728813 9 17 -0.001242564 0.000400534 0.000785313 10 1 -0.000146281 0.000201418 0.000169709 ------------------------------------------------------------------- Cartesian Forces: Max 0.005369488 RMS 0.001694401 Leave Link 716 at Sat Feb 6 19:46:27 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 0.003905356 RMS 0.001024003 Search for a local minimum. Step number 21 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10240D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -1.35D-03 DEPred=-1.80D-03 R= 7.46D-01 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 4.1305D+00 7.9396D-01 Trust test= 7.46D-01 RLast= 2.65D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.02701 0.03221 0.03827 0.04393 Eigenvalues --- 0.05021 0.05505 0.07375 0.08154 0.10010 Eigenvalues --- 0.11084 0.11325 0.12484 0.13585 0.17847 Eigenvalues --- 0.18870 0.22040 0.24881 0.28090 0.29180 Eigenvalues --- 0.30442 0.32875 0.37175 0.395441000.00000 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=-5.44333784D-04 EMin= 1.16309551D-02 Quartic linear search produced a step of -0.06710. Iteration 1 RMS(Cart)= 0.03156176 RMS(Int)= 0.00154855 Iteration 2 RMS(Cart)= 0.00130844 RMS(Int)= 0.00070287 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00070286 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36605 -0.00096 0.00031 -0.00681 -0.00651 4.35954 R2 4.21483 -0.00007 -0.00012 -0.00427 -0.00440 4.21044 R3 4.25569 -0.00008 -0.00086 -0.00110 -0.00196 4.25374 R4 3.59218 0.00071 -0.00182 0.00056 -0.00135 3.59083 R5 3.50091 -0.00123 -0.00198 0.00109 -0.00101 3.49991 R6 2.70682 -0.00391 -0.00160 -0.00378 -0.00510 2.70172 R7 3.45941 0.00149 -0.00084 0.01137 0.01053 3.46994 R8 2.03952 -0.00002 0.00000 0.00069 0.00068 2.04021 R9 3.50953 -0.00127 0.00063 -0.01026 -0.00963 3.49990 R10 3.44215 -0.00099 0.00043 -0.00741 -0.00698 3.43518 A1 1.64614 0.00045 0.00013 0.02720 0.02918 1.67532 A2 1.68306 0.00045 0.00398 -0.01095 -0.00904 1.67402 A3 2.68648 -0.00281 -0.00763 -0.04661 -0.05411 2.63236 A4 1.90965 -0.00159 -0.00791 -0.04072 -0.04793 1.86172 A5 1.68705 0.00136 -0.00144 0.02524 0.02502 1.71207 A6 1.81827 0.00125 -0.00137 0.02539 0.02460 1.84287 A7 1.58450 -0.00052 0.00268 -0.00705 -0.00567 1.57883 A8 1.91006 -0.00145 0.00231 -0.00795 -0.00627 1.90379 A9 2.20947 -0.00050 0.00079 -0.01000 -0.00937 2.20010 A10 1.94225 0.00040 0.00041 0.00769 0.00825 1.95050 A11 2.11227 0.00018 -0.00034 -0.00265 -0.00284 2.10943 A12 2.04687 0.00001 -0.00129 0.00955 0.00810 2.05497 A13 1.90725 0.00001 0.00024 -0.00289 -0.00262 1.90463 A14 1.98420 -0.00017 0.00026 -0.00267 -0.00235 1.98185 A15 2.08045 -0.00081 -0.00114 -0.00051 -0.00172 2.07873 A16 2.03857 -0.00034 0.00059 -0.00353 -0.00401 2.03456 A17 2.13781 -0.00029 -0.00087 0.00523 0.00545 2.14326 A18 1.91973 0.00042 0.00070 0.00028 0.00097 1.92069 D1 2.13897 0.00097 -0.00861 0.06528 0.05531 2.19428 D2 -1.75433 0.00090 -0.00639 0.05786 0.05008 -1.70425 D3 0.14458 -0.00031 -0.00012 -0.01186 -0.01138 0.13320 D4 2.53446 -0.00038 0.00210 -0.01928 -0.01660 2.51785 D5 -2.28661 -0.00079 -0.00013 -0.00433 -0.00377 -2.29038 D6 0.10327 -0.00086 0.00209 -0.01175 -0.00899 0.09427 D7 -1.11377 0.00088 -0.00266 0.03441 0.03267 -1.08110 D8 1.19512 0.00045 -0.00250 0.03120 0.02962 1.22473 D9 -2.85679 0.00039 -0.00006 0.00704 0.00700 -2.84979 D10 -0.54790 -0.00003 0.00009 0.00384 0.00394 -0.54395 D11 0.71006 0.00002 -0.00087 -0.00040 -0.00125 0.70881 D12 3.01895 -0.00041 -0.00072 -0.00361 -0.00430 3.01465 D13 2.33190 0.00027 -0.00117 0.01298 0.01172 2.34362 D14 -0.12685 0.00045 -0.00214 0.00990 0.00771 -0.11915 D15 -0.07729 -0.00001 0.00071 0.00807 0.00872 -0.06857 D16 -2.53605 0.00017 -0.00026 0.00499 0.00471 -2.53134 Item Value Threshold Converged? Maximum Force 0.003905 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.119661 0.001800 NO RMS Displacement 0.031564 0.001200 NO Predicted change in Energy=-2.770960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:27 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 -1.049622 0.345135 0.202848 2 17 0 -0.881637 -1.330103 -1.374323 3 17 0 -3.153328 -0.097147 0.788583 4 17 0 1.018098 0.074131 1.050199 5 6 0 -1.020344 2.184440 0.679095 6 6 0 -1.117848 1.945364 -0.727087 7 17 0 0.400857 2.282605 -1.732049 8 17 0 -2.605393 2.343969 -1.692893 9 17 0 -2.343059 3.090197 1.574476 10 1 0 -0.059776 2.480542 1.073095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306970 0.000000 3 Cl 2.228067 3.370300 0.000000 4 Cl 2.250980 3.385140 4.183130 0.000000 5 C 1.900187 4.072809 3.125259 2.957426 0.000000 6 C 1.852071 3.347147 3.257651 3.350004 1.429689 7 Cl 3.098629 3.850249 4.964780 3.605447 2.800547 8 Cl 3.163795 4.070826 3.523777 5.080001 2.857299 9 Cl 3.330121 5.510918 3.381320 4.546306 1.836213 10 H 2.509399 4.602860 4.036767 2.636882 1.079631 6 7 8 9 10 6 C 0.000000 7 Cl 1.852065 0.000000 8 Cl 1.817816 3.007131 0.000000 9 Cl 2.847626 4.372000 3.361752 0.000000 10 H 2.155594 2.849595 3.761583 2.415873 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5814803 0.4806824 0.4392037 Leave Link 202 at Sat Feb 6 19:46:27 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1537.9879160568 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 19:46:27 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:27 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 19:46:28 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= -4325.83871536433 Leave Link 401 at Sat Feb 6 19:46:29 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65331916308 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65331916308 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 2.99D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.26D-04 MaxDP=7.15D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 1.00D+00 E= -4325.65372146947 Delta-E= -0.000402306398 Rises=F Damp=T DIIS: error= 2.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65372146947 IErMin= 2 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 7.57D-04 BMatP= 2.99D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: -0.985D+00 0.198D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.960D+00 0.196D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.83D-04 MaxDP=4.39D-03 DE=-4.02D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.21D-04 CP: 1.00D+00 2.09D+00 E= -4325.65408222014 Delta-E= -0.000360750661 Rises=F Damp=F DIIS: error= 4.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4325.65408222014 IErMin= 3 ErrMin= 4.24D-04 ErrMax= 4.24D-04 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 7.57D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: -0.634D+00 0.126D+01 0.374D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.631D+00 0.126D+01 0.376D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.18D-03 DE=-3.61D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.61D-05 CP: 1.00D+00 2.16D+00 4.88D-01 E= -4325.65416882418 Delta-E= -0.000086604045 Rises=F Damp=F DIIS: error= 7.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65416882418 IErMin= 3 ErrMin= 4.24D-04 ErrMax= 7.92D-04 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 7.79D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.92D-03 Coeff-Com: -0.522D+00 0.104D+01 0.328D+00 0.157D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.518D+00 0.103D+01 0.326D+00 0.164D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=5.84D-04 DE=-8.66D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 2.16D+00 4.87D-01 6.13D-01 E= -4325.65418143845 Delta-E= -0.000012614266 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65418143845 IErMin= 5 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 2.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.607D-01 0.120D+00 0.570D-01 0.163D+00 0.720D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.104D+00 0.896D+00 Coeff: -0.606D-01 0.120D+00 0.569D-01 0.163D+00 0.721D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=2.57D-04 DE=-1.26D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 2.18D+00 5.17D-01 7.68D-01 1.03D+00 E= -4325.65418272129 Delta-E= -0.000001282844 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65418272129 IErMin= 6 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-01-0.127D+00-0.279D-01 0.617D-01 0.470D+00 0.560D+00 Coeff: 0.637D-01-0.127D+00-0.279D-01 0.617D-01 0.470D+00 0.560D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.65D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 1.00D+00 2.19D+00 5.32D-01 8.72D-01 1.25D+00 CP: 8.68D-01 E= -4325.65418327872 Delta-E= -0.000000557426 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65418327872 IErMin= 7 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-01-0.760D-01-0.192D-01 0.177D-01 0.136D+00 0.276D+00 Coeff-Com: 0.627D+00 Coeff: 0.382D-01-0.760D-01-0.192D-01 0.177D-01 0.136D+00 0.276D+00 Coeff: 0.627D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=7.35D-05 DE=-5.57D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.00D+00 2.19D+00 5.36D-01 9.26D-01 1.31D+00 CP: 1.03D+00 1.21D+00 E= -4325.65418341966 Delta-E= -0.000000140946 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65418341966 IErMin= 8 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.232D-01 0.416D-02-0.271D-01-0.181D+00-0.134D+00 Coeff-Com: 0.404D+00 0.922D+00 Coeff: -0.116D-01 0.232D-01 0.416D-02-0.271D-01-0.181D+00-0.134D+00 Coeff: 0.404D+00 0.922D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=1.11D-04 DE=-1.41D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 2.20D+00 5.43D-01 9.84D-01 1.41D+00 CP: 1.23D+00 1.88D+00 1.44D+00 E= -4325.65418354137 Delta-E= -0.000000121710 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65418354137 IErMin= 9 ErrMin= 5.90D-06 ErrMax= 5.90D-06 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.317D-01 0.743D-02-0.191D-01-0.844D-01-0.110D+00 Coeff-Com: -0.780D-01 0.241D+00 0.103D+01 Coeff: -0.159D-01 0.317D-01 0.743D-02-0.191D-01-0.844D-01-0.110D+00 Coeff: -0.780D-01 0.241D+00 0.103D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=7.67D-05 DE=-1.22D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.94D-07 CP: 1.00D+00 2.20D+00 5.45D-01 1.01D+00 1.47D+00 CP: 1.35D+00 2.31D+00 2.00D+00 1.46D+00 E= -4325.65418357797 Delta-E= -0.000000036594 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65418357797 IErMin=10 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.105D-01 0.298D-02-0.598D-03 0.526D-02-0.193D-01 Coeff-Com: -0.166D+00-0.146D+00 0.572D+00 0.746D+00 Coeff: -0.528D-02 0.105D-01 0.298D-02-0.598D-03 0.526D-02-0.193D-01 Coeff: -0.166D+00-0.146D+00 0.572D+00 0.746D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=3.89D-05 DE=-3.66D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.49D+00 CP: 1.41D+00 2.51D+00 2.26D+00 1.87D+00 1.11D+00 E= -4325.65418358599 Delta-E= -0.000000008024 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65418358599 IErMin=10 ErrMin= 3.21D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-02-0.367D-02-0.335D-03 0.809D-02 0.219D-01 0.211D-01 Coeff-Com: -0.483D-01-0.123D+00-0.448D-01 0.330D+00 0.838D+00 Coeff: 0.183D-02-0.367D-02-0.335D-03 0.809D-02 0.219D-01 0.211D-01 Coeff: -0.483D-01-0.123D+00-0.448D-01 0.330D+00 0.838D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=1.80D-05 DE=-8.02D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.50D+00 CP: 1.43D+00 2.59D+00 2.40D+00 2.08D+00 1.43D+00 CP: 1.15D+00 E= -4325.65418358771 Delta-E= -0.000000001723 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65418358771 IErMin=12 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 6.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.477D-02-0.829D-03 0.496D-02 0.145D-01 0.173D-01 Coeff-Com: -0.217D-02-0.550D-01-0.122D+00 0.707D-01 0.491D+00 0.583D+00 Coeff: 0.239D-02-0.477D-02-0.829D-03 0.496D-02 0.145D-01 0.173D-01 Coeff: -0.217D-02-0.550D-01-0.122D+00 0.707D-01 0.491D+00 0.583D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=5.88D-06 DE=-1.72D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 8.10D-08 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.50D+00 CP: 1.43D+00 2.62D+00 2.43D+00 2.13D+00 1.55D+00 CP: 1.34D+00 1.10D+00 E= -4325.65418358797 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65418358797 IErMin=13 ErrMin= 5.59D-07 ErrMax= 5.59D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 7.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-04-0.168D-03-0.546D-04-0.142D-02-0.141D-02-0.145D-02 Coeff-Com: 0.116D-01 0.154D-01-0.161D-01-0.687D-01-0.852D-01 0.150D+00 Coeff-Com: 0.998D+00 Coeff: 0.855D-04-0.168D-03-0.546D-04-0.142D-02-0.141D-02-0.145D-02 Coeff: 0.116D-01 0.154D-01-0.161D-01-0.687D-01-0.852D-01 0.150D+00 Coeff: 0.998D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=4.24D-06 DE=-2.56D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.29D-08 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.50D+00 CP: 1.43D+00 2.63D+00 2.45D+00 2.17D+00 1.61D+00 CP: 1.49D+00 1.51D+00 1.48D+00 E= -4325.65418358809 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65418358809 IErMin=14 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-03 0.135D-02 0.225D-03-0.194D-02-0.483D-02-0.528D-02 Coeff-Com: 0.444D-02 0.208D-01 0.317D-01-0.457D-01-0.181D+00-0.114D+00 Coeff-Com: 0.417D+00 0.877D+00 Coeff: -0.675D-03 0.135D-02 0.225D-03-0.194D-02-0.483D-02-0.528D-02 Coeff: 0.444D-02 0.208D-01 0.317D-01-0.457D-01-0.181D+00-0.114D+00 Coeff: 0.417D+00 0.877D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.40D-06 DE=-1.24D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.50D+00 CP: 1.43D+00 2.63D+00 2.45D+00 2.18D+00 1.65D+00 CP: 1.57D+00 1.79D+00 1.93D+00 1.45D+00 E= -4325.65418358810 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65418358810 IErMin=15 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 3.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03 0.587D-03 0.110D-03-0.936D-04-0.160D-02-0.140D-02 Coeff-Com: -0.192D-02 0.235D-02 0.176D-01 0.741D-02-0.407D-01-0.930D-01 Coeff-Com: -0.162D+00 0.318D+00 0.955D+00 Coeff: -0.295D-03 0.587D-03 0.110D-03-0.936D-04-0.160D-02-0.140D-02 Coeff: -0.192D-02 0.235D-02 0.176D-01 0.741D-02-0.407D-01-0.930D-01 Coeff: -0.162D+00 0.318D+00 0.955D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=1.21D-06 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.50D+00 CP: 1.43D+00 2.63D+00 2.46D+00 2.19D+00 1.67D+00 CP: 1.61D+00 1.94D+00 2.24D+00 1.95D+00 1.42D+00 E= -4325.65418358812 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4325.65418358812 IErMin=16 ErrMin= 4.92D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.213D-03-0.254D-04 0.424D-03 0.936D-03 0.960D-03 Coeff-Com: -0.122D-02-0.485D-02-0.462D-02 0.131D-01 0.362D-01 0.125D-01 Coeff-Com: -0.148D+00-0.163D+00 0.203D+00 0.105D+01 Coeff: 0.106D-03-0.213D-03-0.254D-04 0.424D-03 0.936D-03 0.960D-03 Coeff: -0.122D-02-0.485D-02-0.462D-02 0.131D-01 0.362D-01 0.125D-01 Coeff: -0.148D+00-0.163D+00 0.203D+00 0.105D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=5.92D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 1.00D+00 2.20D+00 5.45D-01 1.02D+00 1.50D+00 CP: 1.43D+00 2.63D+00 2.46D+00 2.19D+00 1.67D+00 CP: 1.62D+00 2.01D+00 2.37D+00 2.23D+00 1.84D+00 CP: 1.42D+00 E= -4325.65418358812 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4325.65418358812 IErMin=17 ErrMin= 1.58D-08 ErrMax= 1.58D-08 EMaxC= 1.00D-01 BMatC= 3.50D-14 BMatP= 2.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-04-0.145D-03-0.210D-04 0.123D-03 0.492D-03 0.472D-03 Coeff-Com: -0.749D-04-0.173D-02-0.379D-02 0.248D-02 0.176D-01 0.171D-01 Coeff-Com: -0.248D-01-0.962D-01-0.673D-01 0.332D+00 0.824D+00 Coeff: 0.725D-04-0.145D-03-0.210D-04 0.123D-03 0.492D-03 0.472D-03 Coeff: -0.749D-04-0.173D-02-0.379D-02 0.248D-02 0.176D-01 0.171D-01 Coeff: -0.248D-01-0.962D-01-0.673D-01 0.332D+00 0.824D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.46D-09 MaxDP=1.23D-07 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65418359 A.U. after 17 cycles Convg = 0.8465D-08 -V/T = 2.0036 KE= 4.310087514340D+03 PE=-1.338752139303D+04 EE= 3.213791779042D+03 Leave Link 502 at Sat Feb 6 19:47:09 2010, MaxMem= 33554432 cpu: 40.3 (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 19:47:10 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 19:47:10 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 19:47:16 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.26595899D+00 3.95069363D-01 2.64240344D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001463579 -0.000115465 -0.000525940 2 17 -0.000222562 -0.000063324 0.000209614 3 17 0.000041429 0.000024310 -0.000184947 4 17 0.000405539 0.000216358 0.000078209 5 6 0.000191056 0.000082960 -0.001751580 6 6 0.002489847 -0.000206011 0.002050901 7 17 0.000205380 0.000292374 -0.000435097 8 17 -0.000687534 -0.000125316 0.000781318 9 17 -0.000490068 -0.000045953 0.000106731 10 1 -0.000469507 -0.000059932 -0.000329209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489847 RMS 0.000781978 Leave Link 716 at Sat Feb 6 19:47:16 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 0.002106628 RMS 0.000584420 Search for a local minimum. Step number 22 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58442D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -2.60D-04 DEPred=-2.77D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.1305D+00 3.8527D-01 Trust test= 9.38D-01 RLast= 1.28D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01242 0.02807 0.03491 0.03799 0.04334 Eigenvalues --- 0.05109 0.05666 0.07388 0.08204 0.10022 Eigenvalues --- 0.11111 0.11315 0.12475 0.13591 0.17371 Eigenvalues --- 0.18680 0.22107 0.24834 0.28034 0.29199 Eigenvalues --- 0.30588 0.33645 0.37235 0.419141000.00000 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=-5.57663393D-05 EMin= 1.24224346D-02 Quartic linear search produced a step of -0.09021. Iteration 1 RMS(Cart)= 0.00676120 RMS(Int)= 0.00005058 Iteration 2 RMS(Cart)= 0.00002208 RMS(Int)= 0.00004555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35954 -0.00011 0.00059 -0.00379 -0.00320 4.35634 R2 4.21044 -0.00010 0.00040 -0.00010 0.00030 4.21073 R3 4.25374 0.00038 0.00018 0.00230 0.00248 4.25622 R4 3.59083 0.00017 0.00012 0.00673 0.00686 3.59769 R5 3.49991 -0.00041 0.00009 0.00054 0.00065 3.50055 R6 2.70172 -0.00211 0.00046 -0.00563 -0.00519 2.69653 R7 3.46994 0.00039 -0.00095 0.00222 0.00127 3.47121 R8 2.04021 -0.00056 -0.00006 -0.00111 -0.00117 2.03904 R9 3.49990 0.00046 0.00087 -0.00028 0.00059 3.50048 R10 3.43518 0.00012 0.00063 -0.00016 0.00047 3.43565 A1 1.67532 -0.00017 -0.00263 -0.00152 -0.00427 1.67105 A2 1.67402 0.00002 0.00082 -0.00087 0.00011 1.67413 A3 2.63236 0.00024 0.00488 0.00325 0.00815 2.64051 A4 1.86172 0.00077 0.00432 0.00583 0.01011 1.87183 A5 1.71207 -0.00019 -0.00226 0.00141 -0.00092 1.71115 A6 1.84287 0.00008 -0.00222 0.00270 0.00044 1.84331 A7 1.57883 -0.00005 0.00051 -0.00276 -0.00216 1.57667 A8 1.90379 -0.00082 0.00057 -0.00638 -0.00576 1.89802 A9 2.20010 -0.00107 0.00084 -0.00435 -0.00350 2.19661 A10 1.95050 0.00080 -0.00074 -0.00020 -0.00095 1.94956 A11 2.10943 0.00025 0.00026 0.00111 0.00135 2.11078 A12 2.05497 -0.00039 -0.00073 0.00186 0.00113 2.05610 A13 1.90463 0.00020 0.00024 0.00139 0.00162 1.90625 A14 1.98185 0.00106 0.00021 0.00293 0.00313 1.98498 A15 2.07873 -0.00145 0.00015 -0.00312 -0.00296 2.07577 A16 2.03456 0.00056 0.00036 0.00306 0.00348 2.03804 A17 2.14326 -0.00116 -0.00049 -0.00664 -0.00721 2.13605 A18 1.92069 0.00046 -0.00009 0.00120 0.00112 1.92181 D1 2.19428 -0.00034 -0.00499 0.00204 -0.00286 2.19142 D2 -1.70425 -0.00023 -0.00452 -0.00157 -0.00600 -1.71025 D3 0.13320 0.00020 0.00103 -0.00102 -0.00003 0.13317 D4 2.51785 0.00031 0.00150 -0.00463 -0.00316 2.51469 D5 -2.29038 -0.00029 0.00034 -0.00348 -0.00318 -2.29356 D6 0.09427 -0.00018 0.00081 -0.00709 -0.00632 0.08795 D7 -1.08110 0.00008 -0.00295 0.00353 0.00054 -1.08056 D8 1.22473 0.00043 -0.00267 0.00537 0.00265 1.22739 D9 -2.84979 -0.00003 -0.00063 0.00221 0.00158 -2.84821 D10 -0.54395 0.00032 -0.00036 0.00406 0.00369 -0.54026 D11 0.70881 0.00011 0.00011 0.00256 0.00266 0.71148 D12 3.01465 0.00046 0.00039 0.00440 0.00477 3.01942 D13 2.34362 -0.00003 -0.00106 0.00166 0.00061 2.34423 D14 -0.11915 -0.00001 -0.00070 0.00484 0.00415 -0.11500 D15 -0.06857 -0.00018 -0.00079 -0.00531 -0.00610 -0.07467 D16 -2.53134 -0.00016 -0.00042 -0.00213 -0.00256 -2.53390 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.023109 0.001800 NO RMS Displacement 0.006759 0.001200 NO Predicted change in Energy=-3.100358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:16 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 -1.049393 0.343553 0.199312 2 17 0 -0.886382 -1.342332 -1.364505 3 17 0 -3.154252 -0.096569 0.783130 4 17 0 1.021431 0.077738 1.044211 5 6 0 -1.020109 2.186121 0.677431 6 6 0 -1.113548 1.946902 -0.726209 7 17 0 0.403295 2.287454 -1.733438 8 17 0 -2.604446 2.349630 -1.685580 9 17 0 -2.347564 3.086725 1.572377 10 1 0 -0.061086 2.479908 1.075214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305277 0.000000 3 Cl 2.228225 3.362662 0.000000 4 Cl 2.252293 3.385005 4.187467 0.000000 5 C 1.903815 4.078892 3.126726 2.957649 0.000000 6 C 1.852413 3.358286 3.258582 3.344592 1.426942 7 Cl 3.102350 3.869719 4.967175 3.602814 2.801542 8 Cl 3.161543 4.084779 3.518624 5.075454 2.849681 9 Cl 3.330998 5.511522 3.377428 4.547867 1.836887 10 H 2.511567 4.608997 4.036239 2.635000 1.079012 6 7 8 9 10 6 C 0.000000 7 Cl 1.852376 0.000000 8 Cl 1.818065 3.008764 0.000000 9 Cl 2.847014 4.374297 3.350162 0.000000 10 H 2.153346 2.853282 3.756014 2.417308 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5819754 0.4807557 0.4383151 Leave Link 202 at Sat Feb 6 19:47:16 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1537.8183845917 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 19:47:16 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:17 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 19:47:17 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. 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= -4325.83867157555 Leave Link 401 at Sat Feb 6 19:47:18 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65417303829 DIIS: error= 7.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65417303829 IErMin= 1 ErrMin= 7.39D-04 ErrMax= 7.39D-04 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=1.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 E= -4325.65421805697 Delta-E= -0.000045018680 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65421805697 IErMin= 2 ErrMin= 3.83D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: 0.617D-01 0.938D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.614D-01 0.939D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.77D-03 DE=-4.50D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.24D-05 CP: 1.00D+00 1.03D+00 E= -4325.65410202965 Delta-E= 0.000116027322 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65421805697 IErMin= 2 ErrMin= 3.83D-04 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 7.09D-06 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: 0.399D-03 0.854D+00 0.145D+00 Coeff-En: 0.000D+00 0.902D+00 0.977D-01 Coeff: 0.678D-04 0.894D+00 0.106D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=1.17D-03 DE= 1.16D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 1.00D+00 1.05D+00 4.42D-01 E= -4325.65421335357 Delta-E= -0.000111323918 Rises=F Damp=F DIIS: error= 6.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65421805697 IErMin= 2 ErrMin= 3.83D-04 ErrMax= 6.31D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 7.09D-06 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: -0.445D-02 0.540D+00-0.494D-01 0.514D+00 Coeff-En: 0.000D+00 0.604D+00 0.000D+00 0.396D+00 Coeff: -0.127D-02 0.586D+00-0.141D-01 0.430D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=9.19D-04 DE=-1.11D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 1.08D+00 1.93D-01 9.96D-01 E= -4325.65422370415 Delta-E= -0.000010350579 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65422370415 IErMin= 5 ErrMin= 6.45D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 7.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.385D-01 0.455D-01-0.551D-01 0.972D+00 Coeff: -0.125D-02 0.385D-01 0.455D-01-0.551D-01 0.972D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.38D-06 MaxDP=1.07D-04 DE=-1.04D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.09D+00 2.16D-01 1.08D+00 1.35D+00 E= -4325.65422389614 Delta-E= -0.000000191996 Rises=F Damp=F DIIS: error= 8.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65422389614 IErMin= 6 ErrMin= 8.89D-06 ErrMax= 8.89D-06 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03-0.486D-01 0.332D-01-0.983D-01 0.526D+00 0.588D+00 Coeff: -0.147D-03-0.486D-01 0.332D-01-0.983D-01 0.526D+00 0.588D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=4.89D-05 DE=-1.92D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 1.09D+00 2.23D-01 1.14D+00 1.59D+00 CP: 1.14D+00 E= -4325.65422394834 Delta-E= -0.000000052192 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65422394834 IErMin= 7 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.437D-01 0.269D-02-0.385D-01-0.616D-01 0.348D+00 Coeff-Com: 0.793D+00 Coeff: 0.409D-03-0.437D-01 0.269D-02-0.385D-01-0.616D-01 0.348D+00 Coeff: 0.793D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=6.05D-05 DE=-5.22D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 8.66D-07 CP: 1.00D+00 1.10D+00 2.27D-01 1.22D+00 1.79D+00 CP: 1.57D+00 1.31D+00 E= -4325.65422398261 Delta-E= -0.000000034277 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65422398261 IErMin= 8 ErrMin= 5.12D-06 ErrMax= 5.12D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03 0.619D-02-0.116D-01 0.242D-01-0.200D+00-0.849D-01 Coeff-Com: 0.246D+00 0.102D+01 Coeff: 0.155D-03 0.619D-02-0.116D-01 0.242D-01-0.200D+00-0.849D-01 Coeff: 0.246D+00 0.102D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=5.51D-05 DE=-3.43D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.00D+00 1.10D+00 2.28D-01 1.27D+00 1.96D+00 CP: 1.94D+00 1.84D+00 1.72D+00 E= -4325.65422399874 Delta-E= -0.000000016125 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65422399874 IErMin= 9 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.218D-01-0.609D-02 0.275D-01-0.665D-01-0.190D+00 Coeff-Com: -0.211D+00 0.429D+00 0.996D+00 Coeff: -0.128D-03 0.218D-01-0.609D-02 0.275D-01-0.665D-01-0.190D+00 Coeff: -0.211D+00 0.429D+00 0.996D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=4.21D-05 DE=-1.61D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.10D+00 2.29D-01 1.30D+00 2.05D+00 CP: 2.22D+00 2.26D+00 2.47D+00 1.29D+00 E= -4325.65422400413 Delta-E= -0.000000005395 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65422400413 IErMin=10 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 3.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-04 0.409D-02 0.147D-02 0.116D-02 0.223D-01-0.347D-01 Coeff-Com: -0.709D-01-0.112D+00 0.217D+00 0.972D+00 Coeff: -0.583D-04 0.409D-02 0.147D-02 0.116D-02 0.223D-01-0.347D-01 Coeff: -0.709D-01-0.112D+00 0.217D+00 0.972D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=1.35D-05 DE=-5.40D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 1.00D+00 1.10D+00 2.30D-01 1.30D+00 2.08D+00 CP: 2.30D+00 2.41D+00 2.74D+00 1.61D+00 1.28D+00 E= -4325.65422400473 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65422400473 IErMin=11 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-06-0.271D-02 0.172D-02-0.497D-02 0.236D-01 0.208D-01 Coeff-Com: 0.129D-01-0.136D+00-0.110D+00 0.441D+00 0.753D+00 Coeff: 0.993D-06-0.271D-02 0.172D-02-0.497D-02 0.236D-01 0.208D-01 Coeff: 0.129D-01-0.136D+00-0.110D+00 0.441D+00 0.753D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=4.38D-06 DE=-5.97D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 1.10D+00 2.30D-01 1.30D+00 2.08D+00 CP: 2.32D+00 2.45D+00 2.85D+00 1.70D+00 1.51D+00 CP: 1.05D+00 E= -4325.65422400480 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65422400480 IErMin=12 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-05-0.154D-02 0.500D-03-0.209D-02 0.788D-02 0.126D-01 Coeff-Com: 0.128D-01-0.421D-01-0.743D-01 0.751D-01 0.306D+00 0.705D+00 Coeff: 0.646D-05-0.154D-02 0.500D-03-0.209D-02 0.788D-02 0.126D-01 Coeff: 0.128D-01-0.421D-01-0.743D-01 0.751D-01 0.306D+00 0.705D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=8.88D-07 DE=-7.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.10D+00 2.30D-01 1.31D+00 2.08D+00 CP: 2.32D+00 2.46D+00 2.86D+00 1.73D+00 1.58D+00 CP: 1.23D+00 1.20D+00 E= -4325.65422400482 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65422400482 IErMin=13 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 2.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-06 0.505D-03-0.418D-03 0.113D-02-0.575D-02-0.427D-02 Coeff-Com: -0.224D-02 0.346D-01 0.188D-01-0.112D+00-0.163D+00 0.135D+00 Coeff-Com: 0.110D+01 Coeff: 0.718D-06 0.505D-03-0.418D-03 0.113D-02-0.575D-02-0.427D-02 Coeff: -0.224D-02 0.346D-01 0.188D-01-0.112D+00-0.163D+00 0.135D+00 Coeff: 0.110D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=7.98D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 9.63D-09 CP: 1.00D+00 1.10D+00 2.30D-01 1.31D+00 2.08D+00 CP: 2.32D+00 2.46D+00 2.87D+00 1.74D+00 1.63D+00 CP: 1.39D+00 1.66D+00 1.59D+00 E= -4325.65422400481 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4325.65422400482 IErMin=14 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 4.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-06 0.445D-03-0.216D-03 0.731D-03-0.310D-02-0.376D-02 Coeff-Com: -0.303D-02 0.167D-01 0.212D-01-0.483D-01-0.112D+00-0.121D+00 Coeff-Com: 0.340D+00 0.913D+00 Coeff: -0.657D-06 0.445D-03-0.216D-03 0.731D-03-0.310D-02-0.376D-02 Coeff: -0.303D-02 0.167D-01 0.212D-01-0.483D-01-0.112D+00-0.121D+00 Coeff: 0.340D+00 0.913D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=4.23D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.68D-09 CP: 1.00D+00 1.10D+00 2.30D-01 1.31D+00 2.09D+00 CP: 2.32D+00 2.46D+00 2.87D+00 1.74D+00 1.65D+00 CP: 1.46D+00 1.90D+00 2.05D+00 1.34D+00 E= -4325.65422400483 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4325.65422400483 IErMin=15 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 1.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-05 0.158D-03-0.123D-05 0.116D-03 0.346D-05-0.112D-02 Coeff-Com: -0.163D-02-0.104D-02 0.937D-02 0.900D-02-0.162D-01-0.133D+00 Coeff-Com: -0.189D+00 0.547D+00 0.776D+00 Coeff: -0.126D-05 0.158D-03-0.123D-05 0.116D-03 0.346D-05-0.112D-02 Coeff: -0.163D-02-0.104D-02 0.937D-02 0.900D-02-0.162D-01-0.133D+00 Coeff: -0.189D+00 0.547D+00 0.776D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=3.13D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.17D-09 CP: 1.00D+00 1.10D+00 2.30D-01 1.31D+00 2.09D+00 CP: 2.32D+00 2.46D+00 2.87D+00 1.74D+00 1.65D+00 CP: 1.50D+00 2.05D+00 2.35D+00 1.80D+00 1.07D+00 E= -4325.65422400481 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 7.96D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4325.65422400483 IErMin=16 ErrMin= 7.96D-09 ErrMax= 7.96D-09 EMaxC= 1.00D-01 BMatC= 6.41D-15 BMatP= 6.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-06-0.417D-04 0.477D-04-0.124D-03 0.608D-03 0.568D-03 Coeff-Com: -0.170D-04-0.375D-02-0.165D-02 0.130D-01 0.178D-01-0.191D-01 Coeff-Com: -0.125D+00 0.679D-02 0.211D+00 0.900D+00 Coeff: -0.226D-06-0.417D-04 0.477D-04-0.124D-03 0.608D-03 0.568D-03 Coeff: -0.170D-04-0.375D-02-0.165D-02 0.130D-01 0.178D-01-0.191D-01 Coeff: -0.125D+00 0.679D-02 0.211D+00 0.900D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=9.69D-08 DE= 2.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65422400 A.U. after 16 cycles Convg = 0.4726D-08 -V/T = 2.0036 KE= 4.310091764991D+03 PE=-1.338719348252D+04 EE= 3.213629108933D+03 Leave Link 502 at Sat Feb 6 19:47:56 2010, MaxMem= 33554432 cpu: 37.7 (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 19:47:56 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 19:47:56 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 19:48:03 2010, MaxMem= 33554432 cpu: 6.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.26835250D+00 3.98574098D-01 2.64088700D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001241543 0.000550863 -0.000135496 2 17 -0.000026325 -0.000033563 -0.000011122 3 17 0.000062254 -0.000005538 -0.000074777 4 17 0.000176553 0.000174604 -0.000019461 5 6 0.000162311 -0.000475833 -0.000551646 6 6 0.001738626 -0.000112736 0.001034409 7 17 0.000006280 0.000123373 -0.000288708 8 17 -0.000652543 -0.000219970 0.000096148 9 17 -0.000080681 -0.000049802 -0.000008832 10 1 -0.000144933 0.000048602 -0.000040514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738626 RMS 0.000490423 Leave Link 716 at Sat Feb 6 19:48:03 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 0.000933294 RMS 0.000299748 Search for a local minimum. Step number 23 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29975D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -4.04D-05 DEPred=-3.10D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 4.1305D+00 7.6006D-02 Trust test= 1.30D+00 RLast= 2.53D-02 DXMaxT set to 2.46D+00 Eigenvalues --- 0.01241 0.02598 0.03581 0.03814 0.04438 Eigenvalues --- 0.04997 0.05976 0.07555 0.08168 0.09546 Eigenvalues --- 0.11253 0.11422 0.12316 0.13830 0.14661 Eigenvalues --- 0.18866 0.21337 0.23636 0.28037 0.28301 Eigenvalues --- 0.30829 0.32194 0.37061 0.390901000.00000 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: 23 22 RFO step: Lambda=-1.00544520D-05. DIIS coeffs: 1.46305 -0.46305 Iteration 1 RMS(Cart)= 0.00341811 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35634 0.00003 -0.00148 0.00045 -0.00104 4.35531 R2 4.21073 -0.00008 0.00014 -0.00008 0.00006 4.21079 R3 4.25622 0.00014 0.00115 0.00118 0.00233 4.25855 R4 3.59769 -0.00032 0.00317 -0.00353 -0.00036 3.59732 R5 3.50055 -0.00049 0.00030 -0.00221 -0.00190 3.49865 R6 2.69653 -0.00059 -0.00240 -0.00078 -0.00318 2.69335 R7 3.47121 0.00004 0.00059 0.00103 0.00162 3.47284 R8 2.03904 -0.00014 -0.00054 -0.00043 -0.00097 2.03807 R9 3.50048 0.00019 0.00027 -0.00044 -0.00017 3.50031 R10 3.43565 0.00043 0.00022 0.00156 0.00178 3.43742 A1 1.67105 -0.00004 -0.00198 0.00130 -0.00068 1.67036 A2 1.67413 0.00011 0.00005 -0.00128 -0.00122 1.67291 A3 2.64051 0.00002 0.00377 -0.00202 0.00175 2.64226 A4 1.87183 0.00008 0.00468 -0.00207 0.00261 1.87444 A5 1.71115 -0.00002 -0.00042 0.00306 0.00264 1.71379 A6 1.84331 0.00011 0.00021 0.00440 0.00460 1.84792 A7 1.57667 -0.00021 -0.00100 -0.00196 -0.00297 1.57370 A8 1.89802 -0.00049 -0.00267 -0.00335 -0.00602 1.89200 A9 2.19661 -0.00062 -0.00162 -0.00218 -0.00380 2.19281 A10 1.94956 0.00059 -0.00044 0.00280 0.00237 1.95192 A11 2.11078 0.00012 0.00063 -0.00054 0.00008 2.11087 A12 2.05610 -0.00011 0.00052 0.00071 0.00123 2.05733 A13 1.90625 0.00001 0.00075 -0.00057 0.00018 1.90643 A14 1.98498 0.00069 0.00145 0.00388 0.00532 1.99030 A15 2.07577 -0.00093 -0.00137 -0.00545 -0.00683 2.06893 A16 2.03804 0.00035 0.00161 0.00186 0.00345 2.04150 A17 2.13605 -0.00039 -0.00334 -0.00042 -0.00378 2.13228 A18 1.92181 0.00015 0.00052 0.00037 0.00090 1.92271 D1 2.19142 -0.00005 -0.00133 0.00410 0.00278 2.19419 D2 -1.71025 0.00000 -0.00278 0.00427 0.00149 -1.70876 D3 0.13317 0.00006 -0.00001 -0.00325 -0.00326 0.12991 D4 2.51469 0.00012 -0.00147 -0.00308 -0.00455 2.51014 D5 -2.29356 -0.00020 -0.00147 -0.00317 -0.00465 -2.29821 D6 0.08795 -0.00014 -0.00293 -0.00300 -0.00593 0.08202 D7 -1.08056 0.00011 0.00025 0.00341 0.00368 -1.07688 D8 1.22739 0.00012 0.00123 0.00246 0.00369 1.23108 D9 -2.84821 0.00008 0.00073 0.00106 0.00180 -2.84641 D10 -0.54026 0.00009 0.00171 0.00011 0.00181 -0.53845 D11 0.71148 0.00008 0.00123 -0.00023 0.00101 0.71249 D12 3.01942 0.00008 0.00221 -0.00118 0.00102 3.02044 D13 2.34423 0.00001 0.00028 -0.00135 -0.00108 2.34315 D14 -0.11500 -0.00023 0.00192 -0.00443 -0.00250 -0.11749 D15 -0.07467 -0.00004 -0.00282 -0.00055 -0.00339 -0.07806 D16 -2.53390 -0.00028 -0.00119 -0.00363 -0.00481 -2.53870 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.008942 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-1.453930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:03 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 -1.052238 0.344097 0.198319 2 17 0 -0.888739 -1.344486 -1.361723 3 17 0 -3.156676 -0.097325 0.782787 4 17 0 1.021512 0.080732 1.040095 5 6 0 -1.018522 2.186293 0.676811 6 6 0 -1.108816 1.947599 -0.725417 7 17 0 0.405744 2.290447 -1.735133 8 17 0 -2.603642 2.347463 -1.681651 9 17 0 -2.349523 3.085166 1.569993 10 1 0 -0.061153 2.479146 1.077862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304729 0.000000 3 Cl 2.228254 3.361230 0.000000 4 Cl 2.253527 3.383642 4.189888 0.000000 5 C 1.903622 4.079076 3.130151 2.954167 0.000000 6 C 1.851407 3.360229 3.263453 3.337741 1.425261 7 Cl 3.106804 3.876579 4.973150 3.600542 2.803008 8 Cl 3.155094 4.083349 3.515152 5.068304 2.846212 9 Cl 3.328347 5.509143 3.376306 4.546569 1.837746 10 H 2.512823 4.610491 4.038259 2.631725 1.078499 6 7 8 9 10 6 C 0.000000 7 Cl 1.852286 0.000000 8 Cl 1.819006 3.010402 0.000000 9 Cl 2.846457 4.375721 3.343946 0.000000 10 H 2.152197 2.857716 3.754531 2.417869 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5818813 0.4814984 0.4381524 Leave Link 202 at Sat Feb 6 19:48:03 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.0392743185 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 19:48:03 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:03 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 19:48:04 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 19:48:04 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65421300223 DIIS: error= 4.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65421300223 IErMin= 1 ErrMin= 4.52D-04 ErrMax= 4.52D-04 EMaxC= 1.00D-01 BMatC= 4.60D-05 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.00D-05 CP: 1.00D+00 E= -4325.65423831594 Delta-E= -0.000025313711 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65423831594 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 4.60D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: 0.745D-01 0.925D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.744D-01 0.926D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.37D-05 MaxDP=1.62D-03 DE=-2.53D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 9.66D-01 E= -4325.65420439729 Delta-E= 0.000033918644 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65423831594 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 6.74D-05 BMatP= 3.07D-06 IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 Coeff-Com: 0.132D-01 0.827D+00 0.160D+00 Coeff-En: 0.000D+00 0.869D+00 0.131D+00 Coeff: 0.287D-02 0.860D+00 0.137D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=8.78D-04 DE= 3.39D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 1.01D+00 4.33D-01 E= -4325.65424025830 Delta-E= -0.000035861004 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65424025830 IErMin= 4 ErrMin= 6.01D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.538D+00 0.736D-01 0.392D+00 Coeff: -0.332D-02 0.538D+00 0.736D-01 0.392D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.96D-04 DE=-3.59D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 8.22D-06 CP: 1.00D+00 1.05D+00 3.24D-01 7.38D-01 E= -4325.65424233940 Delta-E= -0.000002081100 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65424233940 IErMin= 5 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.637D-01-0.808D-02 0.147D+00 0.801D+00 Coeff: -0.291D-02 0.637D-01-0.808D-02 0.147D+00 0.801D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=1.20D-04 DE=-2.08D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.08D+00 3.47D-01 9.07D-01 1.30D+00 E= -4325.65424264038 Delta-E= -0.000000300979 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65424264038 IErMin= 6 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 6.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02-0.561D-01-0.163D-01 0.144D-01 0.417D+00 0.642D+00 Coeff: -0.107D-02-0.561D-01-0.163D-01 0.144D-01 0.417D+00 0.642D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=8.55D-05 DE=-3.01D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 1.09D+00 3.69D-01 1.02D+00 1.60D+00 CP: 1.23D+00 E= -4325.65424279113 Delta-E= -0.000000150754 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65424279113 IErMin= 7 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.101D+00-0.755D-02-0.103D+00-0.329D+00 0.419D+00 Coeff-Com: 0.112D+01 Coeff: 0.164D-02-0.101D+00-0.755D-02-0.103D+00-0.329D+00 0.419D+00 Coeff: 0.112D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=1.61D-04 DE=-1.51D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.11D+00 4.02D-01 1.21D+00 2.13D+00 CP: 2.06D+00 1.39D+00 E= -4325.65424293656 Delta-E= -0.000000145430 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65424293656 IErMin= 8 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.131D-04 0.532D-02-0.204D-01-0.155D+00-0.900D-01 Coeff-Com: 0.205D+00 0.105D+01 Coeff: 0.450D-03-0.131D-04 0.532D-02-0.204D-01-0.155D+00-0.900D-01 Coeff: 0.205D+00 0.105D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=7.08D-05 DE=-1.45D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.11D+00 4.14D-01 1.28D+00 2.34D+00 CP: 2.40D+00 1.76D+00 1.47D+00 E= -4325.65424295591 Delta-E= -0.000000019349 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65424295591 IErMin= 9 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 6.10D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.240D-01 0.527D-02 0.130D-01-0.816D-02-0.152D+00 Coeff-Com: -0.138D+00 0.600D+00 0.656D+00 Coeff: -0.147D-03 0.240D-01 0.527D-02 0.130D-01-0.816D-02-0.152D+00 Coeff: -0.138D+00 0.600D+00 0.656D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.27D-05 DE=-1.93D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 1.11D+00 4.17D-01 1.29D+00 2.39D+00 CP: 2.51D+00 1.86D+00 1.75D+00 9.49D-01 E= -4325.65424295823 Delta-E= -0.000000002317 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65424295823 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 6.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.834D-02 0.115D-02 0.742D-02 0.150D-01-0.477D-01 Coeff-Com: -0.635D-01 0.773D-01 0.236D+00 0.767D+00 Coeff: -0.109D-03 0.834D-02 0.115D-02 0.742D-02 0.150D-01-0.477D-01 Coeff: -0.635D-01 0.773D-01 0.236D+00 0.767D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.19D-07 MaxDP=6.98D-06 DE=-2.32D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 9.86D-08 CP: 1.00D+00 1.11D+00 4.18D-01 1.29D+00 2.40D+00 CP: 2.53D+00 1.89D+00 1.85D+00 1.10D+00 1.30D+00 E= -4325.65424295856 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65424295856 IErMin=11 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 5.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04-0.190D-02-0.967D-03 0.965D-03 0.104D-01 0.123D-01 Coeff-Com: 0.529D-02-0.118D+00-0.541D-01 0.366D+00 0.780D+00 Coeff: -0.152D-04-0.190D-02-0.967D-03 0.965D-03 0.104D-01 0.123D-01 Coeff: 0.529D-02-0.118D+00-0.541D-01 0.366D+00 0.780D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=4.52D-06 DE=-3.29D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.11D+00 4.18D-01 1.30D+00 2.41D+00 CP: 2.54D+00 1.90D+00 1.90D+00 1.25D+00 1.67D+00 CP: 1.37D+00 E= -4325.65424295869 Delta-E= -0.000000000135 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65424295869 IErMin=12 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.354D-02-0.840D-03-0.161D-02 0.170D-02 0.215D-01 Coeff-Com: 0.219D-01-0.898D-01-0.103D+00-0.442D-01 0.391D+00 0.807D+00 Coeff: 0.229D-04-0.354D-02-0.840D-03-0.161D-02 0.170D-02 0.215D-01 Coeff: 0.219D-01-0.898D-01-0.103D+00-0.442D-01 0.391D+00 0.807D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.88D-06 DE=-1.35D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.11D+00 4.18D-01 1.30D+00 2.41D+00 CP: 2.55D+00 1.90D+00 1.94D+00 1.32D+00 1.98D+00 CP: 1.88D+00 1.34D+00 E= -4325.65424295875 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65424295875 IErMin=13 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 6.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.160D-03 0.301D-03-0.966D-03-0.449D-02 0.896D-03 Coeff-Com: 0.384D-02 0.283D-01-0.742D-02-0.187D+00-0.246D+00 0.307D+00 Coeff-Com: 0.110D+01 Coeff: 0.139D-04-0.160D-03 0.301D-03-0.966D-03-0.449D-02 0.896D-03 Coeff: 0.384D-02 0.283D-01-0.742D-02-0.187D+00-0.246D+00 0.307D+00 Coeff: 0.110D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.46D-06 DE=-6.28D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 1.11D+00 4.18D-01 1.30D+00 2.41D+00 CP: 2.55D+00 1.91D+00 1.97D+00 1.39D+00 2.23D+00 CP: 2.34D+00 2.03D+00 1.33D+00 E= -4325.65424295881 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65424295881 IErMin=14 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-05 0.671D-03 0.254D-03-0.658D-05-0.247D-02-0.443D-02 Coeff-Com: -0.266D-02 0.321D-01 0.191D-01-0.844D-01-0.202D+00-0.217D-01 Coeff-Com: 0.554D+00 0.712D+00 Coeff: 0.242D-05 0.671D-03 0.254D-03-0.658D-05-0.247D-02-0.443D-02 Coeff: -0.266D-02 0.321D-01 0.191D-01-0.844D-01-0.202D+00-0.217D-01 Coeff: 0.554D+00 0.712D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=7.69D-07 DE=-5.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 5.94D-09 CP: 1.00D+00 1.11D+00 4.18D-01 1.30D+00 2.41D+00 CP: 2.55D+00 1.91D+00 1.97D+00 1.41D+00 2.31D+00 CP: 2.49D+00 2.23D+00 1.64D+00 8.94D-01 E= -4325.65424295877 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65424295881 IErMin=15 ErrMin= 5.63D-08 ErrMax= 5.63D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-05 0.338D-03 0.215D-04 0.242D-03-0.317D-03-0.218D-02 Coeff-Com: -0.159D-02 0.846D-02 0.946D-02-0.347D-02-0.411D-01-0.553D-01 Coeff-Com: 0.330D-01 0.278D+00 0.774D+00 Coeff: -0.182D-05 0.338D-03 0.215D-04 0.242D-03-0.317D-03-0.218D-02 Coeff: -0.159D-02 0.846D-02 0.946D-02-0.347D-02-0.411D-01-0.553D-01 Coeff: 0.330D-01 0.278D+00 0.774D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.76D-07 DE= 3.27D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.70D-09 CP: 1.00D+00 1.11D+00 4.18D-01 1.30D+00 2.41D+00 CP: 2.55D+00 1.91D+00 1.97D+00 1.42D+00 2.32D+00 CP: 2.53D+00 2.29D+00 1.71D+00 1.03D+00 9.72D-01 E= -4325.65424295880 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4325.65424295881 IErMin=16 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-06 0.280D-04 0.115D-06 0.361D-04 0.740D-04-0.163D-03 Coeff-Com: -0.209D-03-0.129D-03 0.735D-03 0.519D-02 0.206D-02-0.861D-02 Coeff-Com: -0.309D-01 0.233D-01 0.170D+00 0.839D+00 Coeff: -0.435D-06 0.280D-04 0.115D-06 0.361D-04 0.740D-04-0.163D-03 Coeff: -0.209D-03-0.129D-03 0.735D-03 0.519D-02 0.206D-02-0.861D-02 Coeff: -0.309D-01 0.233D-01 0.170D+00 0.839D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.86D-09 MaxDP=2.06D-08 DE=-2.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65424296 A.U. after 16 cycles Convg = 0.1862D-08 -V/T = 2.0036 KE= 4.310094365414D+03 PE=-1.338764005156D+04 EE= 3.213852168872D+03 Leave Link 502 at Sat Feb 6 19:48:42 2010, MaxMem= 33554432 cpu: 37.8 (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 19:48:42 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 19:48:42 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 19:48:48 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.27460640D+00 3.97029491D-01 2.65543419D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000445450 0.000197816 0.000072781 2 17 -0.000022710 -0.000056895 -0.000084041 3 17 0.000065961 0.000009652 0.000012758 4 17 -0.000014156 0.000079477 -0.000086336 5 6 -0.000334853 -0.000255862 0.000420599 6 6 0.001091486 -0.000018771 -0.000070098 7 17 -0.000194425 0.000035336 -0.000090264 8 17 -0.000434112 -0.000097794 -0.000219848 9 17 0.000159652 0.000026920 -0.000054748 10 1 0.000128607 0.000080121 0.000099197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091486 RMS 0.000269500 Leave Link 716 at Sat Feb 6 19:48:48 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 0.000449507 RMS 0.000152803 Search for a local minimum. Step number 24 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15280D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.90D-05 DEPred=-1.45D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.1305D+00 6.0840D-02 Trust test= 1.30D+00 RLast= 2.03D-02 DXMaxT set to 2.46D+00 Eigenvalues --- 0.01237 0.02356 0.03205 0.03876 0.04445 Eigenvalues --- 0.04817 0.06048 0.07332 0.08140 0.09229 Eigenvalues --- 0.11294 0.11461 0.11715 0.12987 0.13910 Eigenvalues --- 0.18871 0.21032 0.23383 0.27565 0.28477 Eigenvalues --- 0.30359 0.32375 0.37177 0.487691000.00000 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: 24 23 22 RFO step: Lambda=-2.75364819D-06. DIIS coeffs: 1.61394 -0.79807 0.18414 Iteration 1 RMS(Cart)= 0.00321911 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35531 0.00010 -0.00005 0.00110 0.00105 4.35636 R2 4.21079 -0.00007 -0.00002 -0.00068 -0.00071 4.21008 R3 4.25855 -0.00005 0.00098 -0.00051 0.00046 4.25901 R4 3.59732 -0.00012 -0.00149 0.00059 -0.00090 3.59642 R5 3.49865 -0.00013 -0.00129 0.00046 -0.00082 3.49783 R6 2.69335 0.00042 -0.00099 0.00124 0.00025 2.69361 R7 3.47284 -0.00012 0.00076 -0.00019 0.00057 3.47341 R8 2.03807 0.00016 -0.00038 0.00044 0.00006 2.03812 R9 3.50031 -0.00010 -0.00021 -0.00094 -0.00116 3.49916 R10 3.43742 0.00045 0.00100 0.00121 0.00221 3.43964 A1 1.67036 0.00001 0.00037 -0.00030 0.00006 1.67042 A2 1.67291 0.00007 -0.00077 0.00036 -0.00042 1.67249 A3 2.64226 0.00004 -0.00042 -0.00011 -0.00054 2.64172 A4 1.87444 -0.00012 -0.00026 -0.00076 -0.00102 1.87342 A5 1.71379 -0.00003 0.00179 -0.00035 0.00144 1.71523 A6 1.84792 0.00011 0.00274 0.00191 0.00465 1.85256 A7 1.57370 -0.00013 -0.00142 0.00033 -0.00109 1.57261 A8 1.89200 -0.00021 -0.00264 -0.00186 -0.00450 1.88750 A9 2.19281 -0.00011 -0.00169 0.00042 -0.00127 2.19154 A10 1.95192 0.00022 0.00163 0.00090 0.00252 1.95445 A11 2.11087 0.00014 -0.00020 -0.00021 -0.00041 2.11046 A12 2.05733 -0.00007 0.00054 -0.00042 0.00012 2.05745 A13 1.90643 -0.00009 -0.00019 -0.00034 -0.00053 1.90590 A14 1.99030 0.00030 0.00269 0.00198 0.00466 1.99496 A15 2.06893 -0.00031 -0.00365 -0.00187 -0.00552 2.06341 A16 2.04150 0.00023 0.00148 0.00153 0.00300 2.04450 A17 2.13228 -0.00006 -0.00099 -0.00095 -0.00195 2.13033 A18 1.92271 -0.00007 0.00035 -0.00036 -0.00001 1.92270 D1 2.19419 -0.00001 0.00223 -0.00509 -0.00285 2.19134 D2 -1.70876 0.00001 0.00202 -0.00384 -0.00182 -1.71058 D3 0.12991 -0.00002 -0.00200 -0.00348 -0.00548 0.12443 D4 2.51014 0.00000 -0.00221 -0.00224 -0.00445 2.50569 D5 -2.29821 -0.00009 -0.00227 -0.00375 -0.00601 -2.30422 D6 0.08202 -0.00007 -0.00248 -0.00250 -0.00498 0.07704 D7 -1.07688 0.00007 0.00216 -0.00106 0.00110 -1.07578 D8 1.23108 -0.00003 0.00178 -0.00143 0.00033 1.23141 D9 -2.84641 0.00006 0.00081 -0.00117 -0.00036 -2.84677 D10 -0.53845 -0.00004 0.00043 -0.00154 -0.00112 -0.53957 D11 0.71249 0.00001 0.00013 -0.00169 -0.00155 0.71093 D12 3.02044 -0.00009 -0.00025 -0.00207 -0.00232 3.01813 D13 2.34315 -0.00007 -0.00077 -0.00233 -0.00311 2.34004 D14 -0.11749 -0.00022 -0.00230 -0.00260 -0.00490 -0.12239 D15 -0.07806 0.00000 -0.00096 -0.00073 -0.00169 -0.07975 D16 -2.53870 -0.00015 -0.00248 -0.00100 -0.00347 -2.54218 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.007965 0.001800 NO RMS Displacement 0.003220 0.001200 NO Predicted change in Energy=-4.904552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:49 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 -1.054265 0.344435 0.198748 2 17 0 -0.892193 -1.343492 -1.362972 3 17 0 -3.157155 -0.098433 0.786264 4 17 0 1.021706 0.081710 1.035893 5 6 0 -1.018086 2.185976 0.677682 6 6 0 -1.104715 1.947646 -0.724974 7 17 0 0.408044 2.292878 -1.735457 8 17 0 -2.601900 2.343248 -1.681521 9 17 0 -2.351526 3.085743 1.566939 10 1 0 -0.061962 2.479420 1.081343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305284 0.000000 3 Cl 2.227880 3.361463 0.000000 4 Cl 2.253773 3.383602 4.190185 0.000000 5 C 1.903145 4.078880 3.131442 2.952457 0.000000 6 C 1.850971 3.359136 3.268453 3.332272 1.425395 7 Cl 3.110616 3.879762 4.978764 3.598087 2.805088 8 Cl 3.150530 4.076350 3.515690 5.062550 2.845881 9 Cl 3.327101 5.507463 3.376013 4.548068 1.838048 10 H 2.514319 4.612874 4.038888 2.631618 1.078529 6 7 8 9 10 6 C 0.000000 7 Cl 1.851675 0.000000 8 Cl 1.820177 3.010848 0.000000 9 Cl 2.846519 4.376035 3.341628 0.000000 10 H 2.152417 2.861829 3.755428 2.417754 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5815395 0.4821317 0.4380801 Leave Link 202 at Sat Feb 6 19:48:49 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1317007091 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 19:48:49 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:49 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 19:48:49 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 19:48:49 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65422914419 DIIS: error= 3.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65422914419 IErMin= 1 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.95D-05 MaxDP=1.25D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 6.33D-05 CP: 1.00D+00 E= -4325.65424754293 Delta-E= -0.000018398734 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65424754293 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.673D-01 0.933D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.671D-01 0.933D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.64D-05 MaxDP=1.07D-03 DE=-1.84D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.97D-05 CP: 1.00D+00 9.94D-01 E= -4325.65421582307 Delta-E= 0.000031719854 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65424754293 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 1.26D-03 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 2.08D-06 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: 0.120D-02 0.852D+00 0.147D+00 Coeff-En: 0.000D+00 0.894D+00 0.106D+00 Coeff: 0.263D-03 0.884D+00 0.115D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=6.48D-04 DE= 3.17D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 1.04D+00 4.43D-01 E= -4325.65424803515 Delta-E= -0.000032212080 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4325.65424803515 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.503D-02 0.496D+00-0.244D-01 0.533D+00 Coeff-En: 0.000D+00 0.447D+00 0.000D+00 0.553D+00 Coeff: -0.195D-02 0.466D+00-0.943D-02 0.545D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.63D-04 DE=-3.22D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.99D-06 CP: 1.00D+00 1.09D+00 1.69D-01 1.18D+00 E= -4325.65424934694 Delta-E= -0.000001311788 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65424934694 IErMin= 5 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.233D-02-0.685D-02 0.955D-01 0.997D-01 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.331D+00 0.669D+00 Coeff: -0.233D-02-0.683D-02 0.953D-01 0.100D+00 0.814D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.24D-06 MaxDP=1.47D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.68D-06 CP: 1.00D+00 1.11D+00 3.04D-01 1.28D+00 1.34D+00 E= -4325.65425024577 Delta-E= -0.000000898826 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65425024577 IErMin= 6 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03-0.101D+00 0.724D-02-0.604D-01 0.829D-01 0.107D+01 Coeff: 0.689D-03-0.101D+00 0.724D-02-0.604D-01 0.829D-01 0.107D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=9.90D-05 DE=-8.99D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.13D+00 3.35D-01 1.53D+00 1.82D+00 CP: 1.57D+00 E= -4325.65425035904 Delta-E= -0.000000113279 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65425035904 IErMin= 7 ErrMin= 7.78D-06 ErrMax= 7.78D-06 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.755D-01-0.432D-01-0.805D-01-0.316D+00 0.849D+00 Coeff-Com: 0.665D+00 Coeff: 0.162D-02-0.755D-01-0.432D-01-0.805D-01-0.316D+00 0.849D+00 Coeff: 0.665D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=7.59D-05 DE=-1.13D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 8.17D-07 CP: 1.00D+00 1.14D+00 3.52D-01 1.70D+00 2.16D+00 CP: 2.14D+00 9.37D-01 E= -4325.65425041082 Delta-E= -0.000000051772 Rises=F Damp=F DIIS: error= 4.06D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65425041082 IErMin= 8 ErrMin= 4.06D-06 ErrMax= 4.06D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03 0.772D-02-0.233D-01-0.112D-01-0.181D+00-0.153D-01 Coeff-Com: 0.319D+00 0.903D+00 Coeff: 0.442D-03 0.772D-02-0.233D-01-0.112D-01-0.181D+00-0.153D-01 Coeff: 0.319D+00 0.903D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=5.00D-05 DE=-5.18D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 1.15D+00 3.62D-01 1.79D+00 2.37D+00 CP: 2.48D+00 1.31D+00 1.25D+00 E= -4325.65425042263 Delta-E= -0.000000011811 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65425042263 IErMin= 9 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.257D-01-0.224D-02 0.162D-01-0.219D-01-0.225D+00 Coeff-Com: 0.140D-01 0.502D+00 0.692D+00 Coeff: -0.226D-03 0.257D-01-0.224D-02 0.162D-01-0.219D-01-0.225D+00 Coeff: 0.140D-01 0.502D+00 0.692D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.42D-07 MaxDP=1.88D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.15D+00 3.64D-01 1.82D+00 2.43D+00 CP: 2.60D+00 1.44D+00 1.51D+00 9.39D-01 E= -4325.65425042414 Delta-E= -0.000000001517 Rises=F Damp=F DIIS: error= 8.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65425042414 IErMin=10 ErrMin= 8.72D-07 ErrMax= 8.72D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 3.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-04 0.289D-02 0.191D-02 0.500D-02 0.141D-01-0.313D-01 Coeff-Com: -0.320D-01-0.216D-01 0.102D+00 0.959D+00 Coeff: -0.725D-04 0.289D-02 0.191D-02 0.500D-02 0.141D-01-0.313D-01 Coeff: -0.320D-01-0.216D-01 0.102D+00 0.959D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=6.30D-06 DE=-1.52D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 1.00D+00 1.15D+00 3.65D-01 1.82D+00 2.45D+00 CP: 2.62D+00 1.48D+00 1.60D+00 1.12D+00 1.52D+00 E= -4325.65425042438 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65425042438 IErMin=11 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-05-0.411D-02 0.132D-02-0.259D-03 0.119D-01 0.360D-01 Coeff-Com: -0.188D-01-0.131D+00-0.109D+00 0.492D+00 0.722D+00 Coeff: 0.866D-05-0.411D-02 0.132D-02-0.259D-03 0.119D-01 0.360D-01 Coeff: -0.188D-01-0.131D+00-0.109D+00 0.492D+00 0.722D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=3.13D-06 DE=-2.33D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.15D+00 3.65D-01 1.82D+00 2.45D+00 CP: 2.63D+00 1.49D+00 1.65D+00 1.22D+00 1.92D+00 CP: 1.34D+00 E= -4325.65425042446 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65425042446 IErMin=12 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.227D-02-0.141D-03-0.112D-02 0.914D-03 0.205D-01 Coeff-Com: 0.345D-02-0.417D-01-0.699D-01-0.145D+00 0.301D+00 0.934D+00 Coeff: 0.215D-04-0.227D-02-0.141D-03-0.112D-02 0.914D-03 0.205D-01 Coeff: 0.345D-02-0.417D-01-0.699D-01-0.145D+00 0.301D+00 0.934D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.44D-06 DE=-7.82D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.15D+00 3.65D-01 1.82D+00 2.45D+00 CP: 2.63D+00 1.50D+00 1.68D+00 1.30D+00 2.29D+00 CP: 1.90D+00 1.34D+00 E= -4325.65425042450 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65425042450 IErMin=13 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 3.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04 0.431D-03-0.734D-03-0.465D-03-0.495D-02-0.333D-02 Coeff-Com: 0.100D-01 0.315D-01 0.517D-02-0.308D+00-0.151D+00 0.575D+00 Coeff-Com: 0.846D+00 Coeff: 0.118D-04 0.431D-03-0.734D-03-0.465D-03-0.495D-02-0.333D-02 Coeff: 0.100D-01 0.315D-01 0.517D-02-0.308D+00-0.151D+00 0.575D+00 Coeff: 0.846D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=1.92D-06 DE=-4.55D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.15D+00 3.65D-01 1.83D+00 2.46D+00 CP: 2.63D+00 1.51D+00 1.70D+00 1.35D+00 2.55D+00 CP: 2.36D+00 1.83D+00 1.15D+00 E= -4325.65425042452 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65425042452 IErMin=14 ErrMin= 6.85D-08 ErrMax= 6.85D-08 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.868D-03-0.289D-03 0.151D-03-0.266D-02-0.697D-02 Coeff-Com: 0.348D-02 0.266D-01 0.213D-01-0.117D+00-0.149D+00 0.770D-01 Coeff-Com: 0.370D+00 0.777D+00 Coeff: -0.161D-05 0.868D-03-0.289D-03 0.151D-03-0.266D-02-0.697D-02 Coeff: 0.348D-02 0.266D-01 0.213D-01-0.117D+00-0.149D+00 0.770D-01 Coeff: 0.370D+00 0.777D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=5.86D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.62D-09 CP: 1.00D+00 1.15D+00 3.65D-01 1.83D+00 2.46D+00 CP: 2.64D+00 1.51D+00 1.70D+00 1.37D+00 2.63D+00 CP: 2.51D+00 2.04D+00 1.37D+00 9.06D-01 E= -4325.65425042452 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 8.83D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65425042452 IErMin=15 ErrMin= 8.83D-09 ErrMax= 8.83D-09 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 3.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-05 0.318D-03-0.426D-04 0.130D-03-0.608D-03-0.250D-02 Coeff-Com: 0.182D-03 0.764D-02 0.852D-02-0.145D-01-0.449D-01-0.271D-01 Coeff-Com: 0.495D-01 0.323D+00 0.700D+00 Coeff: -0.190D-05 0.318D-03-0.426D-04 0.130D-03-0.608D-03-0.250D-02 Coeff: 0.182D-03 0.764D-02 0.852D-02-0.145D-01-0.449D-01-0.271D-01 Coeff: 0.495D-01 0.323D+00 0.700D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.70D-09 MaxDP=1.01D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65425042 A.U. after 15 cycles Convg = 0.5701D-08 -V/T = 2.0036 KE= 4.310092820209D+03 PE=-1.338782446957D+04 EE= 3.213945698225D+03 Leave Link 502 at Sat Feb 6 19:49:25 2010, MaxMem= 33554432 cpu: 35.5 (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 19:49:25 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 19:49:25 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 19:49:32 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28082553D+00 3.95521675D-01 2.69176989D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000072612 0.000008360 0.000031426 2 17 -0.000030890 0.000001186 -0.000024966 3 17 -0.000016881 0.000009467 0.000073909 4 17 -0.000081882 0.000034684 -0.000095754 5 6 -0.000414810 -0.000096009 0.000401886 6 6 0.000586792 0.000005245 -0.000244908 7 17 -0.000227438 -0.000001881 0.000057363 8 17 -0.000208790 -0.000016757 -0.000221878 9 17 0.000191838 0.000072261 -0.000034737 10 1 0.000129450 -0.000016558 0.000057660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586792 RMS 0.000181628 Leave Link 716 at Sat Feb 6 19:49:32 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 0.000390998 RMS 0.000106014 Search for a local minimum. Step number 25 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10601D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -7.47D-06 DEPred=-4.90D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 1.76D-02 DXNew= 4.1305D+00 5.2936D-02 Trust test= 1.52D+00 RLast= 1.76D-02 DXMaxT set to 2.46D+00 Eigenvalues --- 0.00995 0.02124 0.02926 0.03884 0.04420 Eigenvalues --- 0.04701 0.06055 0.06970 0.08133 0.09691 Eigenvalues --- 0.11119 0.11359 0.11784 0.12779 0.13946 Eigenvalues --- 0.18918 0.21297 0.23574 0.27300 0.28674 Eigenvalues --- 0.30155 0.33969 0.37181 0.487211000.00000 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: 25 24 23 22 RFO step: Lambda=-1.20212630D-06. DIIS coeffs: 2.04610 -1.38163 0.33172 0.00381 Iteration 1 RMS(Cart)= 0.00370280 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35636 0.00001 0.00146 -0.00068 0.00078 4.35713 R2 4.21008 0.00003 -0.00076 0.00081 0.00006 4.21014 R3 4.25901 -0.00011 -0.00031 -0.00038 -0.00069 4.25833 R4 3.59642 -0.00005 -0.00085 -0.00044 -0.00129 3.59513 R5 3.49783 0.00000 -0.00023 -0.00041 -0.00063 3.49720 R6 2.69361 0.00039 0.00135 -0.00039 0.00096 2.69456 R7 3.47341 -0.00011 0.00005 -0.00016 -0.00011 3.47330 R8 2.03812 0.00012 0.00039 -0.00014 0.00025 2.03838 R9 3.49916 -0.00022 -0.00115 -0.00059 -0.00174 3.49742 R10 3.43964 0.00028 0.00172 0.00059 0.00231 3.44195 A1 1.67042 0.00003 0.00031 0.00044 0.00076 1.67118 A2 1.67249 0.00004 -0.00003 -0.00017 -0.00020 1.67229 A3 2.64172 0.00003 -0.00118 0.00036 -0.00082 2.64090 A4 1.87342 -0.00010 -0.00198 0.00024 -0.00175 1.87168 A5 1.71523 -0.00003 0.00062 -0.00076 -0.00013 1.71510 A6 1.85256 0.00009 0.00332 0.00056 0.00388 1.85645 A7 1.57261 -0.00007 -0.00014 0.00007 -0.00006 1.57255 A8 1.88750 -0.00010 -0.00266 -0.00114 -0.00381 1.88369 A9 2.19154 0.00014 -0.00004 0.00120 0.00116 2.19269 A10 1.95445 -0.00004 0.00185 -0.00098 0.00087 1.95532 A11 2.11046 0.00012 -0.00046 0.00031 -0.00015 2.11030 A12 2.05745 -0.00009 -0.00029 -0.00050 -0.00079 2.05666 A13 1.90590 -0.00007 -0.00062 -0.00005 -0.00067 1.90523 A14 1.99496 0.00004 0.00308 0.00076 0.00384 1.99880 A15 2.06341 0.00003 -0.00347 -0.00064 -0.00411 2.05930 A16 2.04450 0.00010 0.00197 0.00034 0.00231 2.04680 A17 2.13033 0.00004 -0.00074 -0.00011 -0.00086 2.12947 A18 1.92270 -0.00009 -0.00031 -0.00022 -0.00053 1.92217 D1 2.19134 0.00001 -0.00390 -0.00158 -0.00548 2.18586 D2 -1.71058 0.00001 -0.00238 -0.00149 -0.00388 -1.71446 D3 0.12443 -0.00003 -0.00464 -0.00142 -0.00605 0.11838 D4 2.50569 -0.00004 -0.00311 -0.00134 -0.00445 2.50125 D5 -2.30422 -0.00003 -0.00472 -0.00164 -0.00636 -2.31059 D6 0.07704 -0.00004 -0.00320 -0.00156 -0.00476 0.07228 D7 -1.07578 0.00002 -0.00009 -0.00071 -0.00080 -1.07659 D8 1.23141 -0.00006 -0.00090 -0.00089 -0.00180 1.22961 D9 -2.84677 -0.00001 -0.00098 -0.00150 -0.00248 -2.84924 D10 -0.53957 -0.00008 -0.00179 -0.00168 -0.00347 -0.54304 D11 0.71093 -0.00002 -0.00197 -0.00125 -0.00322 0.70772 D12 3.01813 -0.00010 -0.00278 -0.00143 -0.00421 3.01391 D13 2.34004 -0.00011 -0.00290 -0.00216 -0.00506 2.33497 D14 -0.12239 -0.00014 -0.00430 -0.00211 -0.00641 -0.12880 D15 -0.07975 -0.00002 -0.00061 -0.00178 -0.00239 -0.08214 D16 -2.54218 -0.00005 -0.00201 -0.00173 -0.00374 -2.54592 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.010127 0.001800 NO RMS Displacement 0.003704 0.001200 NO Predicted change in Energy=-2.293909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:32 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 -1.055542 0.344472 0.199348 2 17 0 -0.895600 -1.341670 -1.365124 3 17 0 -3.156981 -0.099093 0.791623 4 17 0 1.022392 0.082324 1.030805 5 6 0 -1.018848 2.185122 0.678957 6 6 0 -1.101402 1.947333 -0.724552 7 17 0 0.410177 2.295598 -1.734074 8 17 0 -2.599624 2.338600 -1.683582 9 17 0 -2.353138 3.087905 1.563750 10 1 0 -0.063487 2.478540 1.084795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305695 0.000000 3 Cl 2.227910 3.362945 0.000000 4 Cl 2.253409 3.383331 4.190141 0.000000 5 C 1.902463 4.078201 3.130805 2.951647 0.000000 6 C 1.850637 3.357116 3.272926 3.327167 1.425902 7 Cl 3.113414 3.882126 4.983804 3.594155 2.806606 8 Cl 3.147405 4.068108 3.518470 5.057438 2.846752 9 Cl 3.327427 5.506710 3.376284 4.551016 1.837989 10 H 2.514444 4.613948 4.037306 2.631331 1.078662 6 7 8 9 10 6 C 0.000000 7 Cl 1.850755 0.000000 8 Cl 1.821399 3.010531 0.000000 9 Cl 2.846765 4.374849 3.341763 0.000000 10 H 2.152483 2.864236 3.757057 2.417276 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5812027 0.4826529 0.4379971 Leave Link 202 at Sat Feb 6 19:49:32 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1851171932 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 19:49:32 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:49:32 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 19:49:32 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 19:49:33 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65423415678 DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65423415678 IErMin= 1 ErrMin= 3.58D-04 ErrMax= 3.58D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.23D-05 MaxDP=9.72D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.82D-05 CP: 1.00D+00 E= -4325.65425180247 Delta-E= -0.000017645695 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65425180247 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: 0.878D-01 0.912D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.875D-01 0.912D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.34D-05 MaxDP=1.41D-03 DE=-1.76D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.45D-05 CP: 1.00D+00 9.98D-01 E= -4325.65420744690 Delta-E= 0.000044355576 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65425180247 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 8.67D-05 BMatP= 2.76D-06 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.582D-02 0.857D+00 0.149D+00 Coeff-En: 0.000D+00 0.900D+00 0.999D-01 Coeff: -0.120D-02 0.891D+00 0.110D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=6.99D-04 DE= 4.44D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.66D-06 CP: 1.00D+00 1.06D+00 4.39D-01 E= -4325.65425045730 Delta-E= -0.000043010406 Rises=F Damp=F DIIS: error= 3.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65425180247 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 3.99D-04 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 2.76D-06 IDIUse=3 WtCom= 3.34D-01 WtEn= 6.66D-01 Coeff-Com: -0.724D-02 0.513D+00-0.620D-01 0.557D+00 Coeff-En: 0.000D+00 0.583D+00 0.000D+00 0.417D+00 Coeff: -0.242D-02 0.559D+00-0.207D-01 0.464D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=4.62D-04 DE=-4.30D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 1.00D+00 1.10D+00 1.78D-01 1.19D+00 E= -4325.65425407107 Delta-E= -0.000003613772 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65425407107 IErMin= 5 ErrMin= 7.98D-05 ErrMax= 7.98D-05 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.311D-01 0.621D-01-0.480D-01 0.102D+01 Coeff: -0.117D-02-0.311D-01 0.621D-01-0.480D-01 0.102D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=8.71D-05 DE=-3.61D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.12D+00 2.36D-01 1.42D+00 1.65D+00 E= -4325.65425434034 Delta-E= -0.000000269263 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65425434034 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.962D-01 0.354D-01-0.944D-01 0.494D+00 0.660D+00 Coeff: 0.537D-03-0.962D-01 0.354D-01-0.944D-01 0.494D+00 0.660D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=5.03D-05 DE=-2.69D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 1.13D+00 2.48D-01 1.62D+00 2.01D+00 CP: 1.19D+00 E= -4325.65425439558 Delta-E= -0.000000055239 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65425439558 IErMin= 7 ErrMin= 7.36D-06 ErrMax= 7.36D-06 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.431D-01-0.223D-01-0.123D-01-0.324D+00 0.424D+00 Coeff-Com: 0.977D+00 Coeff: 0.116D-02-0.431D-01-0.223D-01-0.123D-01-0.324D+00 0.424D+00 Coeff: 0.977D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=7.47D-05 DE=-5.52D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 1.15D+00 2.59D-01 1.86D+00 2.52D+00 CP: 1.82D+00 1.29D+00 E= -4325.65425444099 Delta-E= -0.000000045418 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65425444099 IErMin= 8 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 9.44D-10 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03 0.213D-01-0.222D-01 0.301D-01-0.328D+00-0.506D-01 Coeff-Com: 0.438D+00 0.910D+00 Coeff: 0.235D-03 0.213D-01-0.222D-01 0.301D-01-0.328D+00-0.506D-01 Coeff: 0.438D+00 0.910D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=4.68D-05 DE=-4.54D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 1.15D+00 2.66D-01 1.98D+00 2.80D+00 CP: 2.19D+00 1.77D+00 1.31D+00 E= -4325.65425445156 Delta-E= -0.000000010561 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65425445156 IErMin= 9 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 9.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.244D-01-0.472D-02 0.182D-01-0.777D-01-0.136D+00 Coeff-Com: -0.339D-01 0.447D+00 0.763D+00 Coeff: -0.235D-03 0.244D-01-0.472D-02 0.182D-01-0.777D-01-0.136D+00 Coeff: -0.339D-01 0.447D+00 0.763D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.24D-07 MaxDP=1.84D-05 DE=-1.06D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 1.15D+00 2.68D-01 2.02D+00 2.90D+00 CP: 2.32D+00 1.93D+00 1.60D+00 1.02D+00 E= -4325.65425445283 Delta-E= -0.000000001278 Rises=F Damp=F DIIS: error= 7.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65425445283 IErMin=10 ErrMin= 7.13D-07 ErrMax= 7.13D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-04 0.281D-02 0.117D-02 0.182D-02 0.197D-01-0.268D-01 Coeff-Com: -0.503D-01-0.327D-02 0.168D+00 0.887D+00 Coeff: -0.706D-04 0.281D-02 0.117D-02 0.182D-02 0.197D-01-0.268D-01 Coeff: -0.503D-01-0.327D-02 0.168D+00 0.887D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=4.88D-06 DE=-1.28D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.71D-08 CP: 1.00D+00 1.15D+00 2.68D-01 2.02D+00 2.91D+00 CP: 2.34D+00 1.97D+00 1.69D+00 1.17D+00 1.45D+00 E= -4325.65425445297 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65425445297 IErMin=11 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.449D-02 0.173D-02-0.284D-02 0.313D-01 0.194D-01 Coeff-Com: -0.164D-01-0.129D+00-0.112D+00 0.572D+00 0.640D+00 Coeff: 0.155D-04-0.449D-02 0.173D-02-0.284D-02 0.313D-01 0.194D-01 Coeff: -0.164D-01-0.129D+00-0.112D+00 0.572D+00 0.640D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.69D-06 DE=-1.39D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.15D+00 2.68D-01 2.02D+00 2.91D+00 CP: 2.35D+00 1.98D+00 1.73D+00 1.28D+00 1.82D+00 CP: 1.13D+00 E= -4325.65425445305 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65425445305 IErMin=12 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.174D-02 0.259D-03-0.108D-02 0.512D-02 0.915D-02 Coeff-Com: 0.726D-02-0.335D-01-0.649D-01-0.780D-01 0.170D+00 0.988D+00 Coeff: 0.154D-04-0.174D-02 0.259D-03-0.108D-02 0.512D-02 0.915D-02 Coeff: 0.726D-02-0.335D-01-0.649D-01-0.780D-01 0.170D+00 0.988D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=1.87D-06 DE=-7.28D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 1.15D+00 2.68D-01 2.03D+00 2.92D+00 CP: 2.36D+00 1.99D+00 1.75D+00 1.33D+00 2.13D+00 CP: 1.58D+00 1.48D+00 E= -4325.65425445305 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4325.65425445305 IErMin=13 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-05 0.122D-02-0.793D-03 0.981D-03-0.127D-01-0.460D-02 Coeff-Com: 0.118D-01 0.438D-01 0.175D-01-0.336D+00-0.233D+00 0.582D+00 Coeff-Com: 0.930D+00 Coeff: 0.365D-05 0.122D-02-0.793D-03 0.981D-03-0.127D-01-0.460D-02 Coeff: 0.118D-01 0.438D-01 0.175D-01-0.336D+00-0.233D+00 0.582D+00 Coeff: 0.930D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=1.79D-06 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 9.54D-09 CP: 1.00D+00 1.15D+00 2.68D-01 2.03D+00 2.92D+00 CP: 2.36D+00 2.00D+00 1.77D+00 1.39D+00 2.39D+00 CP: 2.00D+00 2.12D+00 1.27D+00 E= -4325.65425445309 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4325.65425445309 IErMin=14 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 9.80D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05 0.878D-03-0.380D-03 0.761D-03-0.578D-02-0.333D-02 Coeff-Com: 0.232D-02 0.228D-01 0.205D-01-0.106D+00-0.127D+00 0.414D-01 Coeff-Com: 0.304D+00 0.850D+00 Coeff: -0.339D-05 0.878D-03-0.380D-03 0.761D-03-0.578D-02-0.333D-02 Coeff: 0.232D-02 0.228D-01 0.205D-01-0.106D+00-0.127D+00 0.414D-01 Coeff: 0.304D+00 0.850D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=4.71D-07 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.51D-09 CP: 1.00D+00 1.15D+00 2.68D-01 2.03D+00 2.92D+00 CP: 2.36D+00 2.00D+00 1.78D+00 1.40D+00 2.47D+00 CP: 2.12D+00 2.34D+00 1.53D+00 1.13D+00 E= -4325.65425445306 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 5.73D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4325.65425445309 IErMin=15 ErrMin= 5.73D-09 ErrMax= 5.73D-09 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 9.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-05 0.162D-03-0.399D-04 0.174D-03-0.459D-03-0.607D-03 Coeff-Com: -0.782D-03 0.250D-02 0.531D-02 0.529D-02-0.173D-01-0.516D-01 Coeff-Com: -0.189D-01 0.291D+00 0.785D+00 Coeff: -0.165D-05 0.162D-03-0.399D-04 0.174D-03-0.459D-03-0.607D-03 Coeff: -0.782D-03 0.250D-02 0.531D-02 0.529D-02-0.173D-01-0.516D-01 Coeff: -0.189D-01 0.291D+00 0.785D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=9.32D-08 DE= 2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65425445 A.U. after 15 cycles Convg = 0.5785D-08 -V/T = 2.0036 KE= 4.310091367070D+03 PE=-1.338792910080D+04 EE= 3.213998362080D+03 Leave Link 502 at Sat Feb 6 19:50:08 2010, MaxMem= 33554432 cpu: 35.5 (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 19:50:08 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 19:50:08 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 19:50:15 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28662533D+00 3.92952866D-01 2.73010716D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000186581 -0.000136302 -0.000009484 2 17 -0.000046156 0.000030230 0.000020846 3 17 -0.000031168 -0.000004609 0.000072220 4 17 -0.000061693 0.000005444 -0.000048913 5 6 -0.000261402 0.000077675 0.000160492 6 6 0.000151418 0.000025895 -0.000228446 7 17 -0.000130309 -0.000008815 0.000090898 8 17 -0.000003312 0.000017636 -0.000055875 9 17 0.000115810 0.000053978 -0.000001614 10 1 0.000080231 -0.000061132 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261402 RMS 0.000100095 Leave Link 716 at Sat Feb 6 19:50:15 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 0.000156727 RMS 0.000060554 Search for a local minimum. Step number 26 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60554D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -4.03D-06 DEPred=-2.29D-06 R= 1.76D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 4.1305D+00 5.9167D-02 Trust test= 1.76D+00 RLast= 1.97D-02 DXMaxT set to 2.46D+00 Eigenvalues --- 0.00717 0.02172 0.02834 0.03718 0.04282 Eigenvalues --- 0.04774 0.06043 0.07141 0.08129 0.09577 Eigenvalues --- 0.11289 0.11377 0.11570 0.12701 0.14174 Eigenvalues --- 0.18697 0.21698 0.24037 0.27327 0.28883 Eigenvalues --- 0.30097 0.35103 0.37159 0.399531000.00000 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: 26 25 24 23 22 RFO step: Lambda=-3.71956613D-07. DIIS coeffs: 1.88670 -1.32087 0.36950 0.13902 -0.07435 Iteration 1 RMS(Cart)= 0.00235120 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35713 -0.00004 0.00006 -0.00022 -0.00016 4.35697 R2 4.21014 0.00004 0.00037 -0.00001 0.00037 4.21051 R3 4.25833 -0.00007 -0.00078 -0.00007 -0.00085 4.25748 R4 3.59513 0.00005 -0.00022 0.00021 0.00000 3.59513 R5 3.49720 0.00008 -0.00003 0.00032 0.00029 3.49749 R6 2.69456 0.00014 0.00056 0.00003 0.00059 2.69515 R7 3.47330 -0.00005 -0.00036 -0.00005 -0.00041 3.47289 R8 2.03838 0.00005 0.00017 0.00002 0.00019 2.03857 R9 3.49742 -0.00016 -0.00099 -0.00037 -0.00136 3.49606 R10 3.44195 0.00003 0.00101 -0.00026 0.00074 3.44269 A1 1.67118 0.00000 0.00037 0.00017 0.00054 1.67172 A2 1.67229 0.00002 0.00009 0.00024 0.00034 1.67263 A3 2.64090 0.00000 0.00000 -0.00066 -0.00066 2.64024 A4 1.87168 -0.00003 -0.00052 -0.00064 -0.00116 1.87052 A5 1.71510 0.00001 -0.00098 0.00034 -0.00064 1.71445 A6 1.85645 0.00008 0.00116 0.00086 0.00203 1.85847 A7 1.57255 -0.00002 0.00045 -0.00002 0.00043 1.57298 A8 1.88369 -0.00004 -0.00147 -0.00024 -0.00171 1.88199 A9 2.19269 0.00015 0.00156 -0.00010 0.00146 2.19415 A10 1.95532 -0.00012 -0.00055 -0.00026 -0.00081 1.95451 A11 2.11030 0.00008 0.00014 0.00013 0.00027 2.11057 A12 2.05666 -0.00008 -0.00074 -0.00009 -0.00083 2.05583 A13 1.90523 -0.00002 -0.00025 0.00016 -0.00010 1.90514 A14 1.99880 -0.00006 0.00127 0.00029 0.00157 2.00037 A15 2.05930 0.00011 -0.00103 -0.00036 -0.00139 2.05791 A16 2.04680 0.00000 0.00078 -0.00016 0.00062 2.04742 A17 2.12947 0.00002 -0.00020 -0.00023 -0.00043 2.12905 A18 1.92217 -0.00003 -0.00044 0.00033 -0.00011 1.92206 D1 2.18586 0.00001 -0.00401 -0.00030 -0.00432 2.18154 D2 -1.71446 -0.00001 -0.00319 -0.00053 -0.00372 -1.71818 D3 0.11838 -0.00003 -0.00278 -0.00068 -0.00346 0.11492 D4 2.50125 -0.00004 -0.00196 -0.00090 -0.00286 2.49839 D5 -2.31059 0.00002 -0.00297 -0.00009 -0.00306 -2.31365 D6 0.07228 0.00000 -0.00214 -0.00032 -0.00246 0.06982 D7 -1.07659 -0.00003 -0.00139 -0.00039 -0.00177 -1.07836 D8 1.22961 -0.00003 -0.00178 0.00007 -0.00171 1.22790 D9 -2.84924 -0.00005 -0.00204 -0.00067 -0.00271 -2.85195 D10 -0.54304 -0.00005 -0.00243 -0.00022 -0.00265 -0.54569 D11 0.70772 -0.00003 -0.00205 -0.00047 -0.00251 0.70520 D12 3.01391 -0.00003 -0.00244 -0.00001 -0.00245 3.01146 D13 2.33497 -0.00007 -0.00302 -0.00025 -0.00327 2.33170 D14 -0.12880 -0.00004 -0.00309 -0.00028 -0.00337 -0.13218 D15 -0.08214 -0.00003 -0.00162 -0.00062 -0.00224 -0.08438 D16 -2.54592 0.00000 -0.00169 -0.00065 -0.00234 -2.54826 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007703 0.001800 NO RMS Displacement 0.002351 0.001200 NO Predicted change in Energy=-5.978401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:50:15 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 -1.055844 0.344156 0.199586 2 17 0 -0.897773 -1.340472 -1.366582 3 17 0 -3.156301 -0.099893 0.795699 4 17 0 1.022879 0.082495 1.027999 5 6 0 -1.019869 2.184764 0.679401 6 6 0 -1.099967 1.947085 -0.724585 7 17 0 0.411479 2.297334 -1.732303 8 17 0 -2.598042 2.336519 -1.685334 9 17 0 -2.354004 3.089694 1.561783 10 1 0 -0.064611 2.477449 1.086281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305610 0.000000 3 Cl 2.228105 3.363844 0.000000 4 Cl 2.252959 3.383454 4.189603 0.000000 5 C 1.902460 4.077774 3.130100 2.951928 0.000000 6 C 1.850789 3.355752 3.275652 3.324864 1.426213 7 Cl 3.114504 3.883494 4.986637 3.591461 2.806732 8 Cl 3.146555 4.063592 3.521829 5.055084 2.847039 9 Cl 3.328480 5.506569 3.376985 4.553187 1.837773 10 H 2.513903 4.613807 4.035551 2.630938 1.078765 6 7 8 9 10 6 C 0.000000 7 Cl 1.850037 0.000000 8 Cl 1.821792 3.010142 0.000000 9 Cl 2.847041 4.373412 3.342244 0.000000 10 H 2.152320 2.864178 3.757657 2.417078 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5809950 0.4828999 0.4378998 Leave Link 202 at Sat Feb 6 19:50:15 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1706544275 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 19:50:15 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 122 122 122 122 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:16 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 19:50:16 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 19:50:16 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65424916233 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65424916233 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 9.45D-06 BMatP= 9.45D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=5.09D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.25D-05 CP: 1.00D+00 E= -4325.65425499833 Delta-E= -0.000005835997 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4325.65425499833 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 9.45D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.591D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.590D-01 0.941D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=6.94D-04 DE=-5.84D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.18D-05 CP: 1.00D+00 1.02D+00 E= -4325.65424413594 Delta-E= 0.000010862388 Rises=F Damp=F DIIS: error= 7.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4325.65425499833 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 7.39D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 6.30D-07 IDIUse=3 WtCom= 2.69D-01 WtEn= 7.31D-01 Coeff-Com: -0.960D-02 0.865D+00 0.145D+00 Coeff-En: 0.000D+00 0.906D+00 0.940D-01 Coeff: -0.258D-02 0.895D+00 0.108D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.51D-04 DE= 1.09D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.32D-06 CP: 1.00D+00 1.07D+00 4.13D-01 E= -4325.65425472084 Delta-E= -0.000010584899 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4325.65425499833 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 6.30D-07 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: -0.853D-02 0.522D+00-0.505D-01 0.537D+00 Coeff-En: 0.000D+00 0.577D+00 0.000D+00 0.423D+00 Coeff: -0.360D-02 0.554D+00-0.213D-01 0.471D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.24D-06 MaxDP=2.27D-04 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 1.00D+00 1.10D+00 1.69D-01 1.12D+00 E= -4325.65425551010 Delta-E= -0.000000789261 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4325.65425551010 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 6.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-04-0.689D-01 0.199D-01 0.369D-01 0.101D+01 Coeff: -0.585D-04-0.689D-01 0.199D-01 0.369D-01 0.101D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=3.51D-05 DE=-7.89D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.77D-07 CP: 1.00D+00 1.12D+00 2.18D-01 1.44D+00 1.50D+00 E= -4325.65425555251 Delta-E= -0.000000042402 Rises=F Damp=F DIIS: error= 3.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4325.65425555251 IErMin= 6 ErrMin= 3.56D-06 ErrMax= 3.56D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 3.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-03-0.818D-01 0.103D-01-0.300D-01 0.434D+00 0.667D+00 Coeff: 0.850D-03-0.818D-01 0.103D-01-0.300D-01 0.434D+00 0.667D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.90D-05 DE=-4.24D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 1.13D+00 2.23D-01 1.61D+00 1.76D+00 CP: 1.23D+00 E= -4325.65425556036 Delta-E= -0.000000007849 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4325.65425556036 IErMin= 7 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.84D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03 0.247D-01-0.103D-01-0.181D-01-0.471D+00 0.146D+00 Coeff-Com: 0.133D+01 Coeff: 0.208D-03 0.247D-01-0.103D-01-0.181D-01-0.471D+00 0.146D+00 Coeff: 0.133D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.50D-05 DE=-7.85D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.13D+00 2.33D-01 1.85D+00 2.19D+00 CP: 2.06D+00 1.78D+00 E= -4325.65425556762 Delta-E= -0.000000007263 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4325.65425556762 IErMin= 8 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 3.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.461D-01-0.893D-02 0.592D-03-0.429D+00-0.131D+00 Coeff-Com: 0.775D+00 0.748D+00 Coeff: -0.230D-03 0.461D-01-0.893D-02 0.592D-03-0.429D+00-0.131D+00 Coeff: 0.775D+00 0.748D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=1.79D-05 DE=-7.26D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 1.14D+00 2.38D-01 1.95D+00 2.38D+00 CP: 2.44D+00 2.35D+00 1.10D+00 E= -4325.65425556900 Delta-E= -0.000000001382 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4325.65425556900 IErMin= 9 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.120D-01-0.552D-03 0.597D-02-0.312D-01-0.862D-01 Coeff-Com: -0.523D-01 0.328D+00 0.824D+00 Coeff: -0.152D-03 0.120D-01-0.552D-03 0.597D-02-0.312D-01-0.862D-01 Coeff: -0.523D-01 0.328D+00 0.824D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=6.17D-06 DE=-1.38D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.62D-08 CP: 1.00D+00 1.14D+00 2.39D-01 1.98D+00 2.43D+00 CP: 2.58D+00 2.53D+00 1.39D+00 9.94D-01 E= -4325.65425556915 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4325.65425556915 IErMin=10 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04-0.111D-02 0.895D-03 0.275D-02 0.479D-01-0.242D-01 Coeff-Com: -0.129D+00 0.235D-01 0.386D+00 0.693D+00 Coeff: -0.378D-04-0.111D-02 0.895D-03 0.275D-02 0.479D-01-0.242D-01 Coeff: -0.129D+00 0.235D-01 0.386D+00 0.693D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.18D-08 MaxDP=2.03D-06 DE=-1.46D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.14D+00 2.39D-01 1.98D+00 2.44D+00 CP: 2.61D+00 2.59D+00 1.47D+00 1.17D+00 1.14D+00 E= -4325.65425556917 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4325.65425556917 IErMin=11 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 6.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04-0.356D-02 0.838D-03-0.198D-03 0.349D-01 0.681D-02 Coeff-Com: -0.522D-01-0.741D-01 0.926D-02 0.305D+00 0.773D+00 Coeff: 0.158D-04-0.356D-02 0.838D-03-0.198D-03 0.349D-01 0.681D-02 Coeff: -0.522D-01-0.741D-01 0.926D-02 0.305D+00 0.773D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=1.01D-06 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.14D+00 2.39D-01 1.98D+00 2.44D+00 CP: 2.61D+00 2.61D+00 1.51D+00 1.27D+00 1.44D+00 CP: 1.22D+00 E= -4325.65425556920 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4325.65425556920 IErMin=12 ErrMin= 8.35D-08 ErrMax= 8.35D-08 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-05-0.246D-03 0.605D-04-0.836D-03-0.598D-02 0.630D-02 Coeff-Com: 0.220D-01-0.174D-01-0.879D-01-0.141D+00 0.122D+00 0.110D+01 Coeff: 0.944D-05-0.246D-03 0.605D-04-0.836D-03-0.598D-02 0.630D-02 Coeff: 0.220D-01-0.174D-01-0.879D-01-0.141D+00 0.122D+00 0.110D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=8.32D-07 DE=-2.91D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 6.76D-09 CP: 1.00D+00 1.14D+00 2.39D-01 1.99D+00 2.45D+00 CP: 2.62D+00 2.63D+00 1.54D+00 1.33D+00 1.67D+00 CP: 1.72D+00 1.63D+00 E= -4325.65425556918 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4325.65425556920 IErMin=13 ErrMin= 5.84D-08 ErrMax= 5.84D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 4.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-05 0.133D-02-0.437D-03 0.936D-04-0.147D-01-0.278D-03 Coeff-Com: 0.245D-01 0.231D-01-0.298D-01-0.167D+00-0.263D+00 0.343D+00 Coeff-Com: 0.108D+01 Coeff: -0.329D-05 0.133D-02-0.437D-03 0.936D-04-0.147D-01-0.278D-03 Coeff: 0.245D-01 0.231D-01-0.298D-01-0.167D+00-0.263D+00 0.343D+00 Coeff: 0.108D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=5.77D-07 DE= 1.36D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.72D-09 CP: 1.00D+00 1.14D+00 2.39D-01 1.99D+00 2.45D+00 CP: 2.63D+00 2.63D+00 1.56D+00 1.36D+00 1.84D+00 CP: 2.06D+00 2.30D+00 1.50D+00 E= -4325.65425556919 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4325.65425556920 IErMin=14 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 2.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-05 0.670D-03-0.241D-03 0.260D-03-0.594D-02-0.921D-03 Coeff-Com: 0.855D-02 0.120D-01-0.123D-02-0.573D-01-0.129D+00 0.897D-02 Coeff-Com: 0.472D+00 0.692D+00 Coeff: -0.355D-05 0.670D-03-0.241D-03 0.260D-03-0.594D-02-0.921D-03 Coeff: 0.855D-02 0.120D-01-0.123D-02-0.573D-01-0.129D+00 0.897D-02 Coeff: 0.472D+00 0.692D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=1.03D-07 DE=-9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65425557 A.U. after 14 cycles Convg = 0.6394D-08 -V/T = 2.0036 KE= 4.310091212073D+03 PE=-1.338789939509D+04 EE= 3.213983273017D+03 Leave Link 502 at Sat Feb 6 19:50:49 2010, MaxMem= 33554432 cpu: 33.1 (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 19:50:49 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 19:50:49 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 19:50:56 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28931026D+00 3.91803234D-01 2.74216846D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000052299 -0.000038610 -0.000017483 2 17 -0.000038673 0.000012240 0.000015938 3 17 -0.000018400 0.000000818 0.000033820 4 17 -0.000007871 -0.000004630 -0.000013575 5 6 -0.000058751 0.000042359 -0.000005387 6 6 -0.000037955 0.000012187 -0.000037911 7 17 -0.000006459 -0.000006065 0.000008960 8 17 0.000037760 0.000001969 0.000024964 9 17 0.000049263 0.000015618 0.000008804 10 1 0.000028788 -0.000035886 -0.000018130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058751 RMS 0.000028218 Leave Link 716 at Sat Feb 6 19:50:56 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 0.000046624 RMS 0.000018697 Search for a local minimum. Step number 27 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18697D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -1.12D-06 DEPred=-5.98D-07 R= 1.87D+00 SS= 1.41D+00 RLast= 1.25D-02 DXNew= 4.1305D+00 3.7425D-02 Trust test= 1.87D+00 RLast= 1.25D-02 DXMaxT set to 2.46D+00 Eigenvalues --- 0.00649 0.02162 0.02920 0.03607 0.04135 Eigenvalues --- 0.04778 0.06039 0.07219 0.08153 0.09451 Eigenvalues --- 0.11297 0.11471 0.11608 0.12128 0.13965 Eigenvalues --- 0.17673 0.20979 0.23348 0.26619 0.28203 Eigenvalues --- 0.30512 0.31036 0.37154 0.420901000.00000 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: 27 26 25 24 23 RFO step: Lambda=-3.82329328D-08. DIIS coeffs: 1.38184 -0.47948 0.01315 0.13096 -0.04647 Iteration 1 RMS(Cart)= 0.00044556 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35697 -0.00002 -0.00027 0.00003 -0.00024 4.35673 R2 4.21051 0.00002 0.00020 0.00005 0.00024 4.21075 R3 4.25748 -0.00001 -0.00019 0.00009 -0.00010 4.25738 R4 3.59513 0.00001 0.00018 -0.00007 0.00012 3.59525 R5 3.49749 0.00002 0.00015 0.00000 0.00015 3.49763 R6 2.69515 -0.00001 -0.00004 0.00000 -0.00004 2.69512 R7 3.47289 -0.00002 -0.00012 -0.00007 -0.00018 3.47270 R8 2.03857 0.00000 0.00000 0.00002 0.00002 2.03859 R9 3.49606 -0.00001 -0.00026 0.00010 -0.00015 3.49591 R10 3.44269 -0.00005 -0.00005 -0.00012 -0.00017 3.44252 A1 1.67172 -0.00001 0.00010 -0.00004 0.00006 1.67178 A2 1.67263 0.00001 0.00013 0.00006 0.00019 1.67282 A3 2.64024 0.00000 -0.00005 -0.00003 -0.00007 2.64017 A4 1.87052 0.00000 -0.00006 -0.00004 -0.00010 1.87041 A5 1.71445 0.00002 -0.00023 0.00006 -0.00017 1.71429 A6 1.85847 0.00003 0.00022 0.00009 0.00030 1.85878 A7 1.57298 -0.00001 0.00013 -0.00003 0.00009 1.57307 A8 1.88199 -0.00002 -0.00018 -0.00002 -0.00019 1.88179 A9 2.19415 0.00004 0.00038 0.00001 0.00039 2.19454 A10 1.95451 -0.00005 -0.00050 -0.00008 -0.00058 1.95393 A11 2.11057 0.00002 0.00016 0.00008 0.00024 2.11081 A12 2.05583 -0.00003 -0.00019 -0.00006 -0.00026 2.05558 A13 1.90514 0.00000 0.00008 0.00002 0.00010 1.90524 A14 2.00037 -0.00003 0.00008 0.00001 0.00008 2.00045 A15 2.05791 0.00004 0.00002 -0.00008 -0.00006 2.05785 A16 2.04742 -0.00001 -0.00008 -0.00004 -0.00012 2.04729 A17 2.12905 0.00001 -0.00009 0.00009 0.00000 2.12904 A18 1.92206 0.00000 0.00005 0.00002 0.00007 1.92213 D1 2.18154 0.00001 -0.00074 0.00007 -0.00068 2.18086 D2 -1.71818 0.00000 -0.00082 -0.00001 -0.00083 -1.71900 D3 0.11492 0.00000 -0.00042 0.00005 -0.00037 0.11455 D4 2.49839 -0.00001 -0.00049 -0.00002 -0.00051 2.49787 D5 -2.31365 0.00001 -0.00026 0.00012 -0.00013 -2.31378 D6 0.06982 0.00000 -0.00033 0.00005 -0.00028 0.06953 D7 -1.07836 -0.00002 -0.00052 -0.00007 -0.00059 -1.07896 D8 1.22790 -0.00001 -0.00033 -0.00012 -0.00045 1.22745 D9 -2.85195 -0.00002 -0.00068 -0.00005 -0.00073 -2.85269 D10 -0.54569 -0.00001 -0.00049 -0.00009 -0.00059 -0.54628 D11 0.70520 -0.00001 -0.00047 -0.00003 -0.00050 0.70470 D12 3.01146 0.00000 -0.00028 -0.00007 -0.00035 3.01111 D13 2.33170 -0.00001 -0.00054 -0.00001 -0.00055 2.33115 D14 -0.13218 0.00000 -0.00036 -0.00013 -0.00049 -0.13267 D15 -0.08438 -0.00001 -0.00064 -0.00007 -0.00071 -0.08509 D16 -2.54826 0.00000 -0.00046 -0.00019 -0.00065 -2.54891 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-5.659686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2281 -DE/DX = 0.0 ! ! R3 R(1,4) 2.253 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9025 -DE/DX = 0.0 ! ! R5 R(1,6) 1.8508 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4262 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8378 -DE/DX = 0.0 ! ! R8 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R9 R(6,7) 1.85 -DE/DX = 0.0 ! ! R10 R(6,8) 1.8218 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.7825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.8346 -DE/DX = 0.0 ! ! A3 A(2,1,5) 151.2747 -DE/DX = 0.0 ! ! A4 A(2,1,6) 107.1728 -DE/DX = 0.0 ! ! A5 A(3,1,5) 98.231 -DE/DX = 0.0 ! ! A6 A(3,1,6) 106.4826 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.125 -DE/DX = 0.0 ! ! A8 A(4,1,6) 107.8298 -DE/DX = 0.0 ! ! A9 A(1,5,9) 125.7157 -DE/DX = 0.0 ! ! A10 A(1,5,10) 111.985 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.9268 -DE/DX = 0.0 ! ! A12 A(6,5,10) 117.7905 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.1564 -DE/DX = 0.0 ! ! A14 A(1,6,7) 114.6125 -DE/DX = 0.0 ! ! A15 A(1,6,8) 117.9093 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.3084 -DE/DX = 0.0 ! ! A17 A(5,6,8) 121.9855 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.1259 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 124.9931 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -98.4443 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 6.5844 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 143.147 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -132.5624 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) 4.0002 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -61.7855 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 70.3535 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -163.405 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -31.2659 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 40.405 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 172.544 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 133.5968 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -7.5731 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) -4.8348 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -146.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.233 Angstoms. Leave Link 103 at Sat Feb 6 19:50:56 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 -1.055844 0.344156 0.199586 2 17 0 -0.897773 -1.340472 -1.366582 3 17 0 -3.156301 -0.099893 0.795699 4 17 0 1.022879 0.082495 1.027999 5 6 0 -1.019869 2.184764 0.679401 6 6 0 -1.099967 1.947085 -0.724585 7 17 0 0.411479 2.297334 -1.732303 8 17 0 -2.598042 2.336519 -1.685334 9 17 0 -2.354004 3.089694 1.561783 10 1 0 -0.064611 2.477449 1.086281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305610 0.000000 3 Cl 2.228105 3.363844 0.000000 4 Cl 2.252959 3.383454 4.189603 0.000000 5 C 1.902460 4.077774 3.130100 2.951928 0.000000 6 C 1.850789 3.355752 3.275652 3.324864 1.426213 7 Cl 3.114504 3.883494 4.986637 3.591461 2.806732 8 Cl 3.146555 4.063592 3.521829 5.055084 2.847039 9 Cl 3.328480 5.506569 3.376985 4.553187 1.837773 10 H 2.513903 4.613807 4.035551 2.630938 1.078765 6 7 8 9 10 6 C 0.000000 7 Cl 1.850037 0.000000 8 Cl 1.821792 3.010142 0.000000 9 Cl 2.847041 4.373412 3.342244 0.000000 10 H 2.152320 2.864178 3.757657 2.417078 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5809950 0.4828999 0.4378998 Leave Link 202 at Sat Feb 6 19:50:56 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 -- -298.03369-100.73719-100.73441-100.72005-100.65644 Alpha occ. eigenvalues -- -100.65331-100.62449 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01162 -10.17930 -10.11072 -9.30443 -9.30126 Alpha occ. eigenvalues -- -9.28768 -9.22231 -9.21940 -9.18962 -7.07841 Alpha occ. eigenvalues -- -7.07508 -7.06548 -7.06516 -7.06237 -7.06214 Alpha occ. eigenvalues -- -7.06147 -7.04923 -7.04886 -6.99218 -6.98972 Alpha occ. eigenvalues -- -6.98572 -6.98447 -6.98268 -6.98119 -6.95900 Alpha occ. eigenvalues -- -6.95347 -6.95218 -4.01250 -2.58749 -2.58409 Alpha occ. eigenvalues -- -2.55445 -0.82117 -0.74908 -0.72896 -0.66234 Alpha occ. eigenvalues -- -0.64500 -0.64212 -0.60989 -0.47971 -0.40300 Alpha occ. eigenvalues -- -0.38124 -0.33816 -0.30856 -0.27029 -0.25540 Alpha occ. eigenvalues -- -0.24812 -0.23743 -0.23258 -0.22849 -0.21892 Alpha occ. eigenvalues -- -0.21488 -0.21047 -0.20523 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17698 -0.17089 -0.15494 -0.14854 -0.13695 Alpha occ. eigenvalues -- -0.13139 -0.12406 Alpha virt. eigenvalues -- -0.03859 0.02696 0.06908 0.09360 0.15809 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20514 0.21362 0.27126 Alpha virt. eigenvalues -- 0.31963 0.34677 0.37603 0.38448 0.42664 Alpha virt. eigenvalues -- 0.59597 0.59939 0.62863 0.63907 0.65197 Alpha virt. eigenvalues -- 0.66625 0.67431 0.68830 0.70420 0.71989 Alpha virt. eigenvalues -- 0.72840 0.75043 0.78477 0.79451 0.82125 Alpha virt. eigenvalues -- 0.83143 0.84652 0.86259 0.88764 0.90916 Alpha virt. eigenvalues -- 0.92307 0.93344 0.94476 0.96310 0.98606 Alpha virt. eigenvalues -- 1.00118 1.03432 1.06491 1.09748 1.15500 Alpha virt. eigenvalues -- 1.33110 1.83858 1.92472 1.98486 3.16070 Alpha virt. eigenvalues -- 3.20763 3.21307 3.32712 3.35101 23.57696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152729 0.254250 0.172100 0.162524 -0.095617 -0.170849 2 Cl 0.254250 17.237612 -0.034582 -0.031350 -0.000993 -0.013921 3 Cl 0.172100 -0.034582 17.249293 -0.003779 -0.014721 -0.014143 4 Cl 0.162524 -0.031350 -0.003779 17.281394 -0.020816 -0.015119 5 C -0.095617 -0.000993 -0.014721 -0.020816 6.510037 -0.195488 6 C -0.170849 -0.013921 -0.014143 -0.015119 -0.195488 6.884055 7 Cl -0.069023 -0.002496 0.000062 -0.000455 -0.050333 0.124847 8 Cl -0.068644 -0.001219 -0.001212 -0.000088 -0.046406 0.147845 9 Cl -0.062392 -0.000014 -0.007483 0.001784 0.157359 -0.049099 10 H -0.022233 -0.000040 0.000769 -0.000253 0.315821 -0.029576 7 8 9 10 1 Ni -0.069023 -0.068644 -0.062392 -0.022233 2 Cl -0.002496 -0.001219 -0.000014 -0.000040 3 Cl 0.000062 -0.001212 -0.007483 0.000769 4 Cl -0.000455 -0.000088 0.001784 -0.000253 5 C -0.050333 -0.046406 0.157359 0.315821 6 C 0.124847 0.147845 -0.049099 -0.029576 7 Cl 16.957637 -0.068863 0.001894 0.005051 8 Cl -0.068863 16.885137 0.007503 0.001407 9 Cl 0.001894 0.007503 16.948787 -0.041487 10 H 0.005051 0.001407 -0.041487 0.452276 Mulliken atomic charges: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.558843 6 C -0.668551 7 Cl 0.101679 8 Cl 0.144540 9 Cl 0.043149 10 H 0.318265 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.240577 6 C -0.668551 7 Cl 0.101679 8 Cl 0.144540 9 Cl 0.043149 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 4212.6709 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8188 Y= 0.9959 Z= 0.6970 Tot= 5.9445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.7860 YY= -118.1164 ZZ= -116.7152 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5802 YY= 4.0895 ZZ= 5.4907 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 447.7491 YYY= -351.7679 ZZZ= 46.0321 XYY= 149.3928 XXY= -119.1007 XXZ= -2.8435 XZZ= 137.5561 YZZ= -114.5444 YYZ= 19.9859 XYZ= 8.9002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2400.6499 YYYY= -2257.3380 ZZZZ= -1110.4619 XXXY= 515.7282 XXXZ= 63.5174 YYYX= 549.8665 YYYZ= 24.2797 ZZZX= 15.8503 ZZZY= 25.0087 XXYY= -766.5158 XXZZ= -564.3768 YYZZ= -568.6721 XXYZ= -9.5870 YYXZ= 14.8272 ZZXY= 174.3896 N-N= 1.538170654427D+03 E-N=-1.338789939649D+04 KE= 4.310091212073D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:50:56 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-CX1-50-4-2\FOpt\RB3LYP\3-21G\C2H1Cl6Ni1(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,-1.0558440709,0.344155835,0.199585781 6\Cl,-0.897773405,-1.3404718732,-1.3665822862\Cl,-3.1563011012,-0.0998 926451,0.7956989684\Cl,1.0228789587,0.0824946225,1.0279993395\C,-1.019 8689513,2.1847640446,0.6794010778\C,-1.0999665294,1.9470853235,-0.7245 850671\Cl,0.4114790837,2.2973338052,-1.7323029347\Cl,-2.5980417839,2.3 365189961,-1.6853342662\Cl,-2.3540036122,3.0896939237,1.5617830993\H,- 0.0646108586,2.4774488777,1.0862806576\\Version=EM64L-GDVRevH.01\HF=-4 325.6542556\RMSD=6.394e-09\RMSF=2.822e-05\Dipole=0.0286797,2.3095636,0 .0446089\Quadrupole=-7.1226096,3.0404235,4.082186,1.7934201,0.7525546, -2.6473963\PG=C01 [X(C2H1Cl6Ni1)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Leave Link 9999 at Sat Feb 6 19:50:56 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 22 minutes 2.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:50:56 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 19:50:56 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/8.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0558440709,0.344155835,0.1995857816 Cl,0,-0.897773405,-1.3404718732,-1.3665822862 Cl,0,-3.1563011012,-0.0998926451,0.7956989684 Cl,0,1.0228789587,0.0824946225,1.0279993395 C,0,-1.0198689513,2.1847640446,0.6794010778 C,0,-1.0999665294,1.9470853235,-0.7245850671 Cl,0,0.4114790837,2.2973338052,-1.7323029347 Cl,0,-2.5980417839,2.3365189961,-1.6853342662 Cl,0,-2.3540036122,3.0896939237,1.5617830993 H,0,-0.0646108586,2.4774488777,1.0862806576 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 35 35 35 1 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 34.9688527 34.9688527 1.0078250 NucSpn= 0 3 3 3 0 0 3 3 3 1 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -14.2400000 -14.2400000 -1.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 2.7928460 Leave Link 101 at Sat Feb 6 19:50:56 2010, MaxMem= 33554432 cpu: 0.1 (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) 2.3056 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2281 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.253 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9025 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8508 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4262 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.8378 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.0788 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.85 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.8218 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.7825 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 95.8346 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 151.2747 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 107.1728 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 98.231 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 106.4826 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.125 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 107.8298 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 125.7157 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 111.985 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 120.9268 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 117.7905 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.1564 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 114.6125 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 117.9093 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.3084 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 121.9855 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 110.1259 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) 124.9931 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) -98.4443 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 6.5844 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 143.147 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -132.5624 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) 4.0002 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -61.7855 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 70.3535 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -163.405 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -31.2659 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) 40.405 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 172.544 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 133.5968 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -7.5731 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) -4.8348 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -146.0047 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 19:50:57 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 -1.055844 0.344156 0.199586 2 17 0 -0.897773 -1.340472 -1.366582 3 17 0 -3.156301 -0.099893 0.795699 4 17 0 1.022879 0.082495 1.027999 5 6 0 -1.019869 2.184764 0.679401 6 6 0 -1.099967 1.947085 -0.724585 7 17 0 0.411479 2.297334 -1.732303 8 17 0 -2.598042 2.336519 -1.685334 9 17 0 -2.354004 3.089694 1.561783 10 1 0 -0.064611 2.477449 1.086281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305610 0.000000 3 Cl 2.228105 3.363844 0.000000 4 Cl 2.252959 3.383454 4.189603 0.000000 5 C 1.902460 4.077774 3.130100 2.951928 0.000000 6 C 1.850789 3.355752 3.275652 3.324864 1.426213 7 Cl 3.114504 3.883494 4.986637 3.591461 2.806732 8 Cl 3.146555 4.063592 3.521829 5.055084 2.847039 9 Cl 3.328480 5.506569 3.376985 4.553187 1.837773 10 H 2.513903 4.613807 4.035551 2.630938 1.078765 6 7 8 9 10 6 C 0.000000 7 Cl 1.850037 0.000000 8 Cl 1.821792 3.010142 0.000000 9 Cl 2.847041 4.373412 3.342244 0.000000 10 H 2.152320 2.864178 3.757657 2.417078 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5809950 0.4828999 0.4378998 Leave Link 202 at Sat Feb 6 19:50:57 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1706544275 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 19:50:57 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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 122 122 122 122 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:57 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 19:50:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/8.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 19:50:57 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65425556919 DIIS: error= 4.01D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65425556919 IErMin= 1 ErrMin= 4.01D-09 ErrMax= 4.01D-09 EMaxC= 1.00D-01 BMatC= 4.64D-15 BMatP= 4.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=5.36D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65425557 A.U. after 1 cycles Convg = 0.2798D-08 -V/T = 2.0036 KE= 4.310091211495D+03 PE=-1.338789939591D+04 EE= 3.213983274420D+03 Leave Link 502 at Sat Feb 6 19:51:00 2010, MaxMem= 33554432 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 127 NOA= 72 NOB= 72 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.11199000D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85464334D-01 Leave Link 801 at Sat Feb 6 19:51:00 2010, MaxMem= 33554432 cpu: 0.0 (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 19:51:00 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 19:51:00 2010, MaxMem= 33554432 cpu: 0.0 (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 19:51:40 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. Solving linear equations simultaneously, MaxMat= 0. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 82 DoRegI=F DoRafI=T ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.20D-14 3.03D-09 XBig12= 2.52D+02 7.99D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.20D-14 3.03D-09 XBig12= 1.60D+02 4.19D+00. 30 vectors produced by pass 2 Test12= 1.20D-14 3.03D-09 XBig12= 2.97D+00 2.71D-01. 30 vectors produced by pass 3 Test12= 1.20D-14 3.03D-09 XBig12= 2.90D-02 2.48D-02. 30 vectors produced by pass 4 Test12= 1.20D-14 3.03D-09 XBig12= 1.06D-04 1.80D-03. 30 vectors produced by pass 5 Test12= 1.20D-14 3.03D-09 XBig12= 2.66D-07 1.01D-04. 20 vectors produced by pass 6 Test12= 1.20D-14 3.03D-09 XBig12= 5.17D-10 3.37D-06. 3 vectors produced by pass 7 Test12= 1.20D-14 3.03D-09 XBig12= 8.03D-13 1.46D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 3.03D-09 XBig12= 1.40D-15 6.92D-09. Inverted reduced A of dimension 206 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.91 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 19:52:47 2010, MaxMem= 33554432 cpu: 66.9 (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 -- -298.03369-100.73719-100.73441-100.72005-100.65644 Alpha occ. eigenvalues -- -100.65331-100.62449 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01162 -10.17930 -10.11072 -9.30443 -9.30126 Alpha occ. eigenvalues -- -9.28768 -9.22231 -9.21940 -9.18962 -7.07841 Alpha occ. eigenvalues -- -7.07508 -7.06548 -7.06516 -7.06237 -7.06214 Alpha occ. eigenvalues -- -7.06147 -7.04923 -7.04886 -6.99218 -6.98972 Alpha occ. eigenvalues -- -6.98572 -6.98447 -6.98268 -6.98119 -6.95900 Alpha occ. eigenvalues -- -6.95347 -6.95218 -4.01250 -2.58749 -2.58409 Alpha occ. eigenvalues -- -2.55445 -0.82117 -0.74908 -0.72896 -0.66234 Alpha occ. eigenvalues -- -0.64500 -0.64212 -0.60989 -0.47971 -0.40300 Alpha occ. eigenvalues -- -0.38124 -0.33816 -0.30856 -0.27029 -0.25540 Alpha occ. eigenvalues -- -0.24812 -0.23743 -0.23258 -0.22849 -0.21892 Alpha occ. eigenvalues -- -0.21488 -0.21047 -0.20523 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17698 -0.17089 -0.15494 -0.14854 -0.13695 Alpha occ. eigenvalues -- -0.13139 -0.12406 Alpha virt. eigenvalues -- -0.03859 0.02696 0.06908 0.09360 0.15809 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20514 0.21362 0.27126 Alpha virt. eigenvalues -- 0.31963 0.34677 0.37603 0.38448 0.42664 Alpha virt. eigenvalues -- 0.59597 0.59939 0.62863 0.63907 0.65197 Alpha virt. eigenvalues -- 0.66625 0.67431 0.68830 0.70420 0.71989 Alpha virt. eigenvalues -- 0.72840 0.75043 0.78477 0.79451 0.82125 Alpha virt. eigenvalues -- 0.83143 0.84652 0.86259 0.88764 0.90916 Alpha virt. eigenvalues -- 0.92307 0.93344 0.94476 0.96310 0.98606 Alpha virt. eigenvalues -- 1.00118 1.03432 1.06491 1.09748 1.15500 Alpha virt. eigenvalues -- 1.33110 1.83858 1.92472 1.98486 3.16070 Alpha virt. eigenvalues -- 3.20763 3.21307 3.32712 3.35101 23.57696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152729 0.254250 0.172100 0.162524 -0.095617 -0.170850 2 Cl 0.254250 17.237612 -0.034582 -0.031350 -0.000993 -0.013921 3 Cl 0.172100 -0.034582 17.249293 -0.003779 -0.014721 -0.014143 4 Cl 0.162524 -0.031350 -0.003779 17.281394 -0.020816 -0.015119 5 C -0.095617 -0.000993 -0.014721 -0.020816 6.510037 -0.195488 6 C -0.170850 -0.013921 -0.014143 -0.015119 -0.195488 6.884055 7 Cl -0.069023 -0.002496 0.000062 -0.000455 -0.050333 0.124847 8 Cl -0.068644 -0.001219 -0.001212 -0.000088 -0.046406 0.147845 9 Cl -0.062392 -0.000014 -0.007483 0.001784 0.157359 -0.049099 10 H -0.022233 -0.000040 0.000769 -0.000253 0.315821 -0.029576 7 8 9 10 1 Ni -0.069023 -0.068644 -0.062392 -0.022233 2 Cl -0.002496 -0.001219 -0.000014 -0.000040 3 Cl 0.000062 -0.001212 -0.007483 0.000769 4 Cl -0.000455 -0.000088 0.001784 -0.000253 5 C -0.050333 -0.046406 0.157359 0.315821 6 C 0.124847 0.147845 -0.049099 -0.029576 7 Cl 16.957637 -0.068863 0.001894 0.005051 8 Cl -0.068863 16.885137 0.007503 0.001407 9 Cl 0.001894 0.007503 16.948787 -0.041487 10 H 0.005051 0.001407 -0.041487 0.452276 Mulliken atomic charges: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.558842 6 C -0.668551 7 Cl 0.101680 8 Cl 0.144540 9 Cl 0.043149 10 H 0.318265 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.240577 6 C -0.668551 7 Cl 0.101680 8 Cl 0.144540 9 Cl 0.043149 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.519704 2 Cl -0.566560 3 Cl -0.455053 4 Cl -0.507733 5 C 0.202559 6 C 0.910469 7 Cl -0.427092 8 Cl -0.360581 9 Cl -0.359285 10 H 0.043573 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.519704 2 Cl -0.566560 3 Cl -0.455053 4 Cl -0.507733 5 C 0.246132 6 C 0.910469 7 Cl -0.427092 8 Cl -0.360581 9 Cl -0.359285 10 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 4212.6709 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8188 Y= 0.9959 Z= 0.6970 Tot= 5.9445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.7860 YY= -118.1164 ZZ= -116.7152 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5802 YY= 4.0895 ZZ= 5.4907 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 447.7491 YYY= -351.7679 ZZZ= 46.0321 XYY= 149.3928 XXY= -119.1007 XXZ= -2.8435 XZZ= 137.5561 YZZ= -114.5444 YYZ= 19.9859 XYZ= 8.9002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2400.6498 YYYY= -2257.3380 ZZZZ= -1110.4619 XXXY= 515.7282 XXXZ= 63.5174 YYYX= 549.8665 YYYZ= 24.2797 ZZZX= 15.8503 ZZZY= 25.0087 XXYY= -766.5158 XXZZ= -564.3768 YYZZ= -568.6721 XXYZ= -9.5870 YYXZ= 14.8271 ZZXY= 174.3896 N-N= 1.538170654427D+03 E-N=-1.338789939307D+04 KE= 4.310091211495D+03 Exact polarizability: 131.038 -8.454 117.586 -7.034 7.237 108.110 Approx polarizability: 231.866 -12.559 184.377 -10.611 16.993 169.574 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:52:48 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 19:52:48 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 19:52:48 2010, MaxMem= 33554432 cpu: 0.0 (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 19:53:54 2010, MaxMem= 33554432 cpu: 65.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28931020D+00 3.91803512D-01 2.74217735D-01 Polarizability= 1.31037736D+02-8.45405230D+00 1.17585539D+02 -7.03383387D+00 7.23661958D+00 1.08110162D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.2725 -5.5786 0.0042 0.0044 0.0046 2.4473 Low frequencies --- 51.0010 73.4538 108.7065 Diagonal vibrational polarizability: 22.6947754 20.6606936 20.8063589 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 -- 50.9926 73.4523 108.7062 Red. masses -- 32.0553 33.2233 34.0663 Frc consts -- 0.0491 0.1056 0.2372 IR Inten -- 0.5736 0.1961 0.0555 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 -0.01 0.06 -0.03 -0.01 -0.09 -0.05 0.02 0.01 2 17 -0.32 0.21 -0.21 -0.13 -0.51 0.45 0.04 0.06 -0.02 3 17 0.09 -0.13 0.47 -0.06 0.09 -0.10 0.07 -0.32 0.14 4 17 0.06 -0.02 -0.26 0.13 0.16 -0.44 0.05 0.26 -0.10 5 6 -0.08 -0.02 0.06 -0.05 -0.03 0.07 -0.05 0.03 0.02 6 6 0.16 -0.02 0.04 0.06 0.09 0.05 -0.02 0.03 0.02 7 17 0.24 0.15 0.24 0.11 0.24 0.17 0.07 -0.58 -0.05 8 17 0.22 -0.24 -0.15 0.13 0.18 -0.03 0.08 0.58 0.09 9 17 -0.24 0.06 -0.23 -0.13 -0.15 0.06 -0.21 -0.07 -0.10 10 1 -0.15 0.01 0.20 -0.08 -0.08 0.17 -0.09 0.02 0.12 4 5 6 A A A Frequencies -- 122.2528 131.6520 145.9567 Red. masses -- 32.8031 32.9645 33.3618 Frc consts -- 0.2889 0.3366 0.4187 IR Inten -- 0.2199 3.2903 0.4559 Atom AN X Y Z X Y Z X Y Z 1 28 0.18 0.07 0.03 0.08 0.06 -0.15 0.21 -0.02 0.13 2 17 -0.40 0.12 -0.06 -0.14 -0.20 0.09 -0.33 0.01 0.05 3 17 0.11 0.39 -0.11 0.28 -0.14 0.31 0.13 -0.08 -0.40 4 17 0.17 0.18 0.18 -0.18 -0.28 0.40 0.26 -0.21 0.03 5 6 0.01 0.04 -0.05 0.05 0.04 -0.17 0.02 0.02 0.12 6 6 -0.05 -0.02 -0.05 0.02 0.12 -0.17 0.04 -0.03 0.14 7 17 0.01 -0.21 -0.05 -0.02 0.33 -0.20 -0.09 0.04 0.01 8 17 0.02 -0.09 -0.17 -0.01 0.33 -0.08 -0.10 0.04 0.39 9 17 -0.19 -0.51 0.20 -0.08 -0.20 -0.15 -0.23 0.23 -0.40 10 1 -0.03 0.26 -0.12 0.03 0.08 -0.14 -0.05 0.13 0.21 7 8 9 A A A Frequencies -- 146.0189 171.7966 193.9560 Red. masses -- 33.6732 28.8479 27.8531 Frc consts -- 0.4230 0.5016 0.6173 IR Inten -- 0.2815 0.5800 3.8461 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 -0.01 0.03 0.01 0.28 0.12 0.12 -0.02 -0.14 2 17 0.45 0.06 0.01 0.00 0.24 0.33 -0.03 -0.18 -0.11 3 17 -0.02 0.53 0.22 0.05 -0.29 -0.15 0.28 0.04 0.01 4 17 0.06 -0.42 -0.22 -0.01 -0.40 -0.21 0.09 -0.10 0.04 5 6 -0.07 -0.03 0.04 0.01 0.27 -0.03 -0.26 0.06 -0.02 6 6 -0.07 -0.02 0.03 -0.05 0.19 -0.03 -0.39 0.01 0.00 7 17 -0.09 -0.09 0.01 0.00 -0.09 -0.11 -0.09 -0.16 0.44 8 17 -0.07 0.10 0.08 0.03 -0.07 -0.27 -0.22 0.08 -0.31 9 17 -0.32 -0.14 -0.18 -0.07 -0.02 0.23 0.00 0.33 0.17 10 1 -0.12 0.08 0.10 0.02 0.39 -0.12 -0.19 0.09 -0.18 10 11 12 A A A Frequencies -- 218.1802 261.6138 311.6237 Red. masses -- 32.7195 21.2831 33.2531 Frc consts -- 0.9177 0.8582 1.9026 IR Inten -- 4.2166 0.9572 7.1144 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.24 0.32 -0.02 0.03 0.01 0.02 -0.08 0.14 2 17 -0.01 0.10 -0.01 -0.01 0.19 0.17 -0.01 0.11 0.10 3 17 -0.18 -0.04 0.00 -0.09 -0.04 0.00 0.51 0.11 -0.15 4 17 0.30 -0.01 0.03 0.05 0.01 -0.02 -0.58 0.13 -0.22 5 6 -0.07 -0.25 -0.01 0.13 -0.04 -0.28 0.08 -0.16 0.10 6 6 -0.17 -0.26 -0.03 -0.14 -0.08 -0.23 -0.03 -0.17 0.11 7 17 -0.33 0.22 -0.07 0.16 0.01 0.31 -0.26 -0.01 0.12 8 17 0.17 0.30 -0.42 -0.35 0.06 -0.01 0.16 0.01 -0.02 9 17 0.12 0.01 -0.04 0.27 -0.25 -0.28 0.14 -0.10 -0.15 10 1 -0.02 -0.16 -0.19 0.19 0.04 -0.50 0.09 -0.08 0.00 13 14 15 A A A Frequencies -- 331.0030 351.5164 406.4983 Red. masses -- 25.9770 28.8887 33.2310 Frc consts -- 1.6769 2.1031 3.2353 IR Inten -- 38.4090 22.1674 43.3146 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 0.19 0.39 0.01 -0.28 0.12 0.56 -0.08 -0.06 2 17 0.04 -0.40 -0.38 -0.01 0.14 0.10 -0.03 0.05 0.05 3 17 -0.02 -0.02 -0.03 0.17 0.07 -0.06 -0.46 -0.08 0.13 4 17 -0.12 0.00 -0.09 -0.11 0.02 -0.06 -0.35 0.05 -0.12 5 6 0.10 0.24 -0.13 -0.25 -0.14 -0.17 0.04 0.14 -0.05 6 6 -0.01 0.04 -0.10 -0.01 -0.21 -0.23 -0.06 -0.05 0.01 7 17 0.14 0.03 0.00 0.49 0.10 -0.25 -0.04 -0.02 0.04 8 17 -0.14 0.04 -0.03 -0.29 0.09 -0.02 0.01 0.04 -0.01 9 17 0.02 -0.07 -0.02 -0.16 0.16 0.23 -0.05 0.06 0.03 10 1 0.10 0.48 -0.30 -0.28 -0.08 -0.13 0.02 0.46 -0.21 16 17 18 A A A Frequencies -- 510.0173 548.9497 656.5498 Red. masses -- 7.0377 9.2273 9.3894 Frc consts -- 1.0786 1.6383 2.3846 IR Inten -- 12.0234 1.1532 94.7445 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 0.02 0.00 -0.05 -0.18 -0.01 0.02 -0.08 0.05 2 17 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 17 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 0.01 0.00 4 17 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 5 6 0.08 -0.25 0.42 0.37 0.55 0.00 -0.45 0.08 -0.13 6 6 0.11 0.23 0.26 0.08 0.21 0.20 -0.15 0.63 -0.02 7 17 0.05 -0.01 -0.06 -0.02 0.00 0.01 0.01 -0.02 -0.02 8 17 -0.16 0.01 -0.14 -0.06 0.00 -0.06 0.07 -0.03 0.05 9 17 0.03 -0.01 -0.06 -0.03 -0.02 -0.01 0.10 -0.05 -0.05 10 1 0.06 -0.44 0.61 0.39 0.51 -0.01 -0.36 -0.44 0.05 19 20 21 A A A Frequencies -- 696.1335 771.8273 991.1012 Red. masses -- 12.0090 6.8844 1.2056 Frc consts -- 3.4288 2.4163 0.6977 IR Inten -- 155.6676 85.3194 37.1221 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.03 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.22 -0.28 -0.27 -0.37 0.29 0.02 -0.06 -0.06 0.07 6 6 0.60 0.33 -0.40 0.44 -0.24 0.08 0.06 0.03 0.00 7 17 -0.13 -0.04 0.10 -0.04 0.00 0.01 0.00 0.00 0.00 8 17 -0.06 0.00 -0.01 -0.06 0.03 -0.03 0.00 0.00 0.00 9 17 -0.09 0.06 0.08 0.07 -0.04 -0.01 0.02 0.00 -0.01 10 1 0.06 -0.31 0.14 -0.40 -0.28 0.51 -0.16 0.90 -0.37 22 23 24 A A A Frequencies -- 1247.7493 1326.2736 3267.6948 Red. masses -- 2.4790 1.6363 1.0876 Frc consts -- 2.2740 1.6958 6.8421 IR Inten -- 16.1122 18.2451 8.3371 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.01 0.00 0.00 0.01 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 -0.03 -0.08 -0.18 0.05 -0.07 -0.18 0.07 0.02 0.04 6 6 0.08 0.01 0.29 -0.03 0.00 0.13 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 17 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.30 -0.25 -0.85 -0.51 0.38 0.73 -0.87 -0.28 -0.39 ------------------- - 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 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 292.75629 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3106.294063737.298804121.35683 X -0.59298 0.59009 0.54788 Y 0.78929 0.56061 0.25047 Z 0.15935 -0.58096 0.79818 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02788 0.02318 0.02102 Rotational constants (GHZ): 0.58099 0.48290 0.43790 Zero-point vibrational energy 78005.6 (Joules/Mol) 18.64378 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.37 105.68 156.40 175.89 189.42 (Kelvin) 210.00 210.09 247.18 279.06 313.91 376.40 448.36 476.24 505.75 584.86 733.80 789.82 944.63 1001.58 1110.49 1425.97 1795.23 1908.21 4701.48 Zero-point correction= 0.029711 (Hartree/Particle) Thermal correction to Energy= 0.041983 Thermal correction to Enthalpy= 0.042927 Thermal correction to Gibbs Free Energy= -0.011189 Sum of electronic and zero-point Energies= -4325.624545 Sum of electronic and thermal Energies= -4325.612273 Sum of electronic and thermal Enthalpies= -4325.611328 Sum of electronic and thermal Free Energies= -4325.665445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.345 38.607 113.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.920 Rotational 0.889 2.981 32.237 Vibrational 24.567 32.645 38.740 Vibration 1 0.595 1.977 4.779 Vibration 2 0.599 1.967 4.059 Vibration 3 0.606 1.942 3.292 Vibration 4 0.610 1.931 3.064 Vibration 5 0.612 1.922 2.922 Vibration 6 0.617 1.907 2.724 Vibration 7 0.617 1.907 2.723 Vibration 8 0.626 1.877 2.416 Vibration 9 0.635 1.848 2.190 Vibration 10 0.646 1.813 1.974 Vibration 11 0.669 1.743 1.651 Vibration 12 0.700 1.652 1.354 Vibration 13 0.713 1.614 1.255 Vibration 14 0.728 1.572 1.159 Vibration 15 0.771 1.456 0.939 Vibration 16 0.865 1.228 0.634 Vibration 17 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.140148D+06 5.146587 11.850455 Total V=0 0.649469D+19 18.812558 43.317517 Vib (Bot) 0.287479D-09 -9.541394 -21.969872 Vib (Bot) 1 0.405358D+01 0.607839 1.399601 Vib (Bot) 2 0.280650D+01 0.448165 1.031939 Vib (Bot) 3 0.188460D+01 0.275219 0.633716 Vib (Bot) 4 0.167072D+01 0.222903 0.513254 Vib (Bot) 5 0.154787D+01 0.189735 0.436882 Vib (Bot) 6 0.139084D+01 0.143277 0.329908 Vib (Bot) 7 0.139022D+01 0.143085 0.329465 Vib (Bot) 8 0.117236D+01 0.069061 0.159018 Vib (Bot) 9 0.103039D+01 0.013000 0.029935 Vib (Bot) 10 0.907296D+00 -0.042251 -0.097286 Vib (Bot) 11 0.741846D+00 -0.129686 -0.298613 Vib (Bot) 12 0.606226D+00 -0.217365 -0.500502 Vib (Bot) 13 0.564137D+00 -0.248616 -0.572459 Vib (Bot) 14 0.524350D+00 -0.280378 -0.645595 Vib (Bot) 15 0.436372D+00 -0.360143 -0.829260 Vib (Bot) 16 0.319374D+00 -0.495700 -1.141392 Vib (Bot) 17 0.286166D+00 -0.543382 -1.251183 Vib (V=0) 0.133222D+05 4.124577 9.497190 Vib (V=0) 1 0.458430D+01 0.661273 1.522638 Vib (V=0) 2 0.335069D+01 0.525135 1.209168 Vib (V=0) 3 0.244980D+01 0.389131 0.896006 Vib (V=0) 4 0.224393D+01 0.351010 0.808230 Vib (V=0) 5 0.212663D+01 0.327691 0.754536 Vib (V=0) 6 0.197798D+01 0.296223 0.682078 Vib (V=0) 7 0.197740D+01 0.296096 0.681785 Vib (V=0) 8 0.177453D+01 0.249083 0.573536 Vib (V=0) 9 0.164529D+01 0.216243 0.497919 Vib (V=0) 10 0.153595D+01 0.186376 0.429147 Vib (V=0) 11 0.139461D+01 0.144454 0.332618 Vib (V=0) 12 0.128582D+01 0.109180 0.251395 Vib (V=0) 13 0.125382D+01 0.098237 0.226198 Vib (V=0) 14 0.122453D+01 0.087969 0.202557 Vib (V=0) 15 0.116364D+01 0.065819 0.151555 Vib (V=0) 16 0.109330D+01 0.038738 0.089197 Vib (V=0) 17 0.107610D+01 0.031853 0.073343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196886D+09 8.294215 19.098135 Rotational 0.247609D+07 6.393767 14.722192 Initial opt and freq check IR Spectrum 3 1 1 2 3 2 9 7 6 6 5 5 4333221111111 6 2 4 9 7 9 5 4 1 0531619744320 75 8 6 8 1 2 6 7 9 0 6212284266229 31 X X X X X X X X X XXXXXXXXXXXXX XX X X X X X X X XXX X X X X XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000052294 -0.000038595 -0.000017490 2 17 -0.000038671 0.000012233 0.000015931 3 17 -0.000018393 0.000000819 0.000033818 4 17 -0.000007875 -0.000004628 -0.000013576 5 6 -0.000058750 0.000042357 -0.000005360 6 6 -0.000037940 0.000012174 -0.000037899 7 17 -0.000006466 -0.000006064 0.000008956 8 17 0.000037755 0.000001972 0.000024957 9 17 0.000049264 0.000015620 0.000008799 10 1 0.000028782 -0.000035887 -0.000018136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058750 RMS 0.000028215 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.233895D+00 2 0.825217D-02 0.289132D+00 3 -0.498743D-03 -0.876320D-02 0.148919D+00 4 -0.134659D-01 0.309821D-02 0.368113D-02 0.141763D-01 5 0.321097D-02 -0.452083D-01 -0.315027D-01 -0.332892D-02 0.526551D-01 6 0.424319D-02 -0.296271D-01 -0.380825D-01 -0.419180D-02 0.424170D-01 7 -0.925295D-01 -0.174144D-01 0.191203D-01 -0.159819D-02 0.217717D-02 8 -0.141922D-01 -0.163082D-01 0.308994D-02 0.472688D-02 0.927060D-03 9 0.243648D-01 0.334076D-02 -0.197450D-01 0.530009D-02 -0.226780D-02 10 -0.799017D-01 0.120054D-01 -0.204986D-01 0.306386D-04 -0.258273D-02 11 0.659496D-02 -0.157130D-01 0.150246D-02 -0.457597D-02 0.749243D-03 12 -0.269198D-01 0.246886D-02 -0.229843D-01 -0.472672D-02 -0.289982D-02 13 -0.232453D-01 -0.117180D-01 -0.625852D-03 0.144363D-02 -0.593591D-03 14 -0.349734D-02 -0.910230D-01 -0.395040D-02 -0.138471D-04 -0.186907D-02 15 -0.495844D-03 -0.496616D-01 -0.257426D-01 -0.139083D-03 -0.367940D-02 16 -0.344555D-02 0.120675D-02 -0.467612D-02 -0.144945D-02 -0.112194D-03 17 0.196758D-02 -0.930081D-01 0.413851D-01 0.111605D-03 -0.303687D-02 18 -0.374363D-02 0.759043D-01 -0.307409D-01 0.436050D-03 -0.164991D-02 19 -0.723971D-02 -0.109752D-02 0.893369D-02 0.702083D-03 -0.728528D-03 20 -0.748110D-02 -0.466989D-02 0.856840D-02 -0.108459D-02 -0.123151D-02 21 0.548349D-02 0.307071D-02 -0.729555D-02 -0.609591D-03 -0.129245D-03 22 -0.718124D-02 0.190907D-02 -0.748398D-02 0.319923D-03 0.501404D-03 23 0.836293D-02 -0.443817D-02 0.858801D-02 0.533978D-03 -0.882515D-04 24 -0.628035D-02 0.458721D-02 -0.630824D-02 0.347261D-03 -0.267475D-03 25 -0.482125D-02 0.328030D-03 0.316190D-02 -0.142788D-03 0.150297D-02 26 0.116586D-01 -0.579760D-02 -0.917082D-02 -0.229653D-03 -0.193691D-02 27 0.174660D-02 -0.244003D-02 -0.176302D-02 0.900495D-04 -0.564129D-03 28 -0.206521D-02 0.343020D-02 -0.111378D-02 -0.162901D-04 -0.465477D-04 29 -0.148765D-01 -0.129657D-01 -0.974678D-02 0.762308D-03 -0.960483D-03 30 0.210026D-02 0.112010D-02 0.374339D-02 -0.187389D-03 0.543504D-03 6 7 8 9 10 6 0.450200D-01 7 0.433607D-02 0.101083D+00 8 -0.250441D-02 0.185500D-01 0.224044D-01 9 -0.226199D-02 -0.255375D-01 -0.181021D-02 0.189134D-01 10 -0.406114D-02 -0.777943D-02 -0.104300D-02 -0.130453D-02 0.919589D-01 11 -0.320865D-02 -0.359531D-03 0.145954D-02 -0.100137D-02 -0.160465D-01 12 -0.327850D-02 -0.377947D-03 -0.134920D-02 0.396292D-02 0.301996D-01 13 -0.170602D-02 -0.420041D-02 -0.468221D-02 0.573932D-04 -0.540420D-02 14 -0.568242D-02 -0.838328D-03 -0.253121D-02 -0.141070D-02 0.364381D-02 15 0.271378D-02 0.181666D-02 -0.164312D-02 -0.435929D-03 -0.232324D-02 16 0.530352D-03 0.331098D-03 0.148861D-02 -0.200820D-02 0.308981D-03 17 -0.180581D-02 -0.519579D-03 0.148611D-02 0.823957D-03 0.886531D-03 18 -0.659591D-02 -0.854154D-03 0.170766D-02 0.145998D-02 -0.184076D-03 19 -0.130491D-02 0.324450D-03 0.655198D-03 -0.448408D-04 0.210130D-02 20 0.762024D-03 0.106039D-03 -0.843179D-04 -0.401395D-03 0.960294D-03 21 0.175035D-02 0.415189D-03 -0.614876D-03 0.320101D-04 -0.138101D-02 22 0.963274D-03 0.243993D-02 -0.153544D-02 0.142977D-02 0.133238D-03 23 0.374959D-03 -0.118949D-02 -0.284199D-02 0.366593D-02 -0.716543D-04 24 0.103446D-02 0.167932D-02 0.290363D-02 -0.300021D-02 -0.448386D-03 25 0.130417D-02 0.173368D-02 -0.385510D-02 -0.203095D-02 0.145669D-03 26 -0.709801D-03 -0.464120D-03 -0.402984D-02 -0.881363D-03 0.358564D-03 27 -0.386747D-03 -0.228547D-03 0.302009D-04 0.935204D-03 0.192897D-03 28 -0.113188D-03 0.195789D-03 -0.112643D-03 -0.226106D-03 -0.159340D-02 29 -0.158089D-04 -0.477536D-04 -0.481560D-03 -0.578100D-04 0.188927D-02 30 0.870237D-04 -0.369472D-03 0.190376D-03 0.139685D-03 -0.191566D-03 11 12 13 14 15 11 0.223462D-01 12 -0.232296D-02 0.227327D-01 13 0.978134D-02 0.128536D-03 0.475632D+00 14 -0.693154D-02 -0.170107D-02 0.606039D-01 0.223073D+00 15 0.670932D-03 0.192651D-02 0.974089D-01 0.144578D+00 0.452945D+00 16 -0.948036D-03 0.304573D-02 -0.551578D-01 -0.206196D-02 -0.174354D-01 17 0.120668D-02 0.168025D-02 -0.174763D-02 -0.370979D-01 -0.137993D-01 18 0.168045D-02 0.126912D-02 -0.195673D-01 -0.913038D-01 -0.276245D+00 19 0.160318D-02 -0.161874D-02 -0.695372D-02 -0.794157D-02 0.681093D-02 20 -0.185285D-02 0.274612D-02 0.553075D-02 0.389206D-02 -0.409878D-02 21 0.226404D-02 -0.331592D-02 0.202410D-01 0.710917D-02 -0.143226D-01 22 -0.301599D-03 0.147593D-03 -0.936554D-02 0.788453D-02 -0.346921D-02 23 0.133663D-03 -0.394670D-03 -0.453879D-02 0.110457D-02 -0.453139D-02 24 -0.193264D-03 0.187159D-03 -0.223779D-01 0.594070D-02 -0.896506D-02 25 0.774698D-03 -0.380936D-03 -0.855435D-01 0.271991D-01 0.312888D-01 26 -0.524481D-03 0.564002D-03 0.381396D-01 -0.371144D-01 -0.252744D-01 27 0.145472D-03 0.307716D-03 0.287003D-01 -0.174545D-01 -0.443442D-01 28 0.347744D-02 0.502660D-03 -0.287205D+00 -0.849783D-01 -0.113463D+00 29 -0.873412D-03 0.120849D-02 -0.907754D-01 -0.515021D-01 -0.425608D-01 30 0.462889D-03 -0.807451D-03 -0.102259D+00 -0.361249D-01 -0.875290D-01 16 17 18 19 20 16 0.226918D+00 17 -0.109261D-01 0.175870D+00 18 0.292374D-01 -0.164555D-01 0.447307D+00 19 -0.744008D-01 -0.854124D-02 0.394304D-01 0.118729D+00 20 -0.187068D-01 -0.219479D-01 0.100384D-01 0.172010D-01 0.222608D-01 21 0.352508D-01 0.472125D-02 -0.519843D-01 -0.565840D-01 -0.163358D-01 22 -0.869960D-01 0.126566D-01 -0.485649D-01 -0.347017D-01 0.236450D-02 23 0.241116D-01 -0.248934D-01 0.134037D-01 -0.146349D-02 0.414886D-02 24 -0.376228D-01 0.589477D-02 -0.571253D-01 0.531792D-02 -0.872493D-03 25 -0.781929D-02 0.742504D-02 0.179919D-02 0.104876D-02 0.660251D-03 26 0.357626D-02 -0.337999D-02 -0.921929D-03 -0.120676D-02 0.100152D-03 27 0.206049D-01 -0.147200D-01 -0.123222D-01 -0.455648D-03 -0.132752D-02 28 0.171070D-02 -0.131284D-02 0.201106D-02 0.389878D-03 0.449607D-03 29 0.237183D-02 0.480090D-02 0.759658D-02 0.151970D-02 -0.615432D-03 30 -0.269267D-01 -0.772473D-02 -0.150221D-01 -0.484762D-03 0.921020D-03 21 22 23 24 25 21 0.723361D-01 22 -0.445660D-02 0.132414D+00 23 -0.469295D-03 -0.233049D-01 0.251066D-01 24 0.419625D-02 0.598465D-01 -0.187556D-01 0.757526D-01 25 -0.227427D-03 0.180116D-02 -0.212791D-02 -0.211060D-02 0.108904D+00 26 0.189314D-02 -0.155363D-02 0.929806D-03 -0.125066D-02 -0.515934D-01 27 -0.110339D-02 0.193634D-02 -0.196176D-03 -0.319301D-02 -0.531480D-01 28 0.186817D-02 0.113626D-02 -0.312232D-03 0.164907D-02 -0.153060D-01 29 -0.150912D-02 0.137949D-02 0.838322D-03 0.201315D-02 0.196863D-01 30 -0.293019D-03 -0.348744D-03 -0.168547D-02 -0.257858D-02 0.203439D-01 26 27 28 29 30 26 0.539971D-01 27 0.396702D-01 0.621405D-01 28 0.131453D-02 0.561085D-03 0.302753D+00 29 -0.224379D-02 -0.314353D-02 0.780908D-01 0.640032D-01 30 -0.391841D-02 -0.270839D-03 0.108324D+00 0.462156D-01 0.102531D+00 Leave Link 716 at Sat Feb 6 19:53:54 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046623 RMS 0.000018696 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 --- 0.00556 0.01701 0.02776 0.03082 0.03681 Eigenvalues --- 0.04367 0.05271 0.05645 0.06308 0.08477 Eigenvalues --- 0.09024 0.09328 0.09890 0.11103 0.11967 Eigenvalues --- 0.12879 0.15019 0.16976 0.18380 0.19529 Eigenvalues --- 0.20645 0.21151 0.34369 0.377071000.00000 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= 59.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052868 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35697 -0.00002 0.00000 -0.00027 -0.00027 4.35670 R2 4.21051 0.00002 0.00000 0.00025 0.00025 4.21076 R3 4.25748 -0.00001 0.00000 -0.00009 -0.00009 4.25739 R4 3.59513 0.00001 0.00000 0.00015 0.00015 3.59528 R5 3.49749 0.00002 0.00000 0.00015 0.00015 3.49764 R6 2.69515 -0.00001 0.00000 -0.00004 -0.00004 2.69511 R7 3.47289 -0.00002 0.00000 -0.00025 -0.00025 3.47264 R8 2.03857 0.00000 0.00000 0.00002 0.00002 2.03859 R9 3.49606 -0.00001 0.00000 0.00001 0.00001 3.49607 R10 3.44269 -0.00005 0.00000 -0.00032 -0.00032 3.44237 A1 1.67172 -0.00001 0.00000 0.00002 0.00002 1.67174 A2 1.67263 0.00001 0.00000 0.00025 0.00025 1.67288 A3 2.64024 0.00000 0.00000 -0.00009 -0.00009 2.64015 A4 1.87052 0.00000 0.00000 -0.00013 -0.00013 1.87039 A5 1.71445 0.00002 0.00000 -0.00014 -0.00014 1.71432 A6 1.85847 0.00003 0.00000 0.00039 0.00039 1.85887 A7 1.57298 -0.00001 0.00000 0.00007 0.00007 1.57305 A8 1.88199 -0.00002 0.00000 -0.00025 -0.00025 1.88173 A9 2.19415 0.00004 0.00000 0.00041 0.00041 2.19456 A10 1.95451 -0.00005 0.00000 -0.00067 -0.00067 1.95383 A11 2.11057 0.00002 0.00000 0.00027 0.00027 2.11084 A12 2.05583 -0.00003 0.00000 -0.00029 -0.00029 2.05554 A13 1.90514 0.00000 0.00000 0.00015 0.00015 1.90529 A14 2.00037 -0.00003 0.00000 0.00008 0.00008 2.00045 A15 2.05791 0.00004 0.00000 -0.00009 -0.00009 2.05781 A16 2.04742 -0.00001 0.00000 -0.00017 -0.00017 2.04725 A17 2.12905 0.00001 0.00000 0.00003 0.00003 2.12907 A18 1.92206 0.00000 0.00000 0.00009 0.00009 1.92215 D1 2.18154 0.00001 0.00000 -0.00079 -0.00079 2.18075 D2 -1.71818 0.00000 0.00000 -0.00096 -0.00096 -1.71914 D3 0.11492 0.00000 0.00000 -0.00044 -0.00044 0.11448 D4 2.49839 -0.00001 0.00000 -0.00061 -0.00061 2.49778 D5 -2.31365 0.00001 0.00000 -0.00016 -0.00016 -2.31381 D6 0.06982 0.00000 0.00000 -0.00033 -0.00033 0.06949 D7 -1.07836 -0.00002 0.00000 -0.00070 -0.00070 -1.07906 D8 1.22790 -0.00001 0.00000 -0.00056 -0.00056 1.22734 D9 -2.85195 -0.00002 0.00000 -0.00082 -0.00082 -2.85278 D10 -0.54569 -0.00001 0.00000 -0.00068 -0.00068 -0.54638 D11 0.70520 -0.00001 0.00000 -0.00057 -0.00057 0.70463 D12 3.01146 0.00000 0.00000 -0.00043 -0.00043 3.01103 D13 2.33170 -0.00001 0.00000 -0.00058 -0.00058 2.33112 D14 -0.13218 0.00000 0.00000 -0.00054 -0.00054 -0.13272 D15 -0.08438 -0.00001 0.00000 -0.00083 -0.00083 -0.08521 D16 -2.54826 0.00000 0.00000 -0.00079 -0.00079 -2.54905 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-9.064939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2281 -DE/DX = 0.0 ! ! R3 R(1,4) 2.253 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9025 -DE/DX = 0.0 ! ! R5 R(1,6) 1.8508 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4262 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8378 -DE/DX = 0.0 ! ! R8 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R9 R(6,7) 1.85 -DE/DX = 0.0 ! ! R10 R(6,8) 1.8218 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.7825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.8346 -DE/DX = 0.0 ! ! A3 A(2,1,5) 151.2747 -DE/DX = 0.0 ! ! A4 A(2,1,6) 107.1728 -DE/DX = 0.0 ! ! A5 A(3,1,5) 98.231 -DE/DX = 0.0 ! ! A6 A(3,1,6) 106.4826 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.125 -DE/DX = 0.0 ! ! A8 A(4,1,6) 107.8298 -DE/DX = 0.0 ! ! A9 A(1,5,9) 125.7157 -DE/DX = 0.0 ! ! A10 A(1,5,10) 111.985 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.9268 -DE/DX = 0.0 ! ! A12 A(6,5,10) 117.7905 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.1564 -DE/DX = 0.0 ! ! A14 A(1,6,7) 114.6125 -DE/DX = 0.0 ! ! A15 A(1,6,8) 117.9093 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.3084 -DE/DX = 0.0 ! ! A17 A(5,6,8) 121.9855 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.1259 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 124.9931 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -98.4443 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 6.5844 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 143.147 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -132.5624 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) 4.0002 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -61.7855 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 70.3535 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -163.405 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -31.2659 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 40.405 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 172.544 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 133.5968 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -7.5731 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) -4.8348 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -146.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:53:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-2\Freq\RB3LYP\3-21G\C2H1Cl6Ni1(1-)\CSY07\06-Feb-2010 \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq\ \Initial opt and freq check\\-1,1\Ni,-1.0558440709,0.344155835,0.19958 57816\Cl,-0.897773405,-1.3404718732,-1.3665822862\Cl,-3.1563011012,-0. 0998926451,0.7956989684\Cl,1.0228789587,0.0824946225,1.0279993395\C,-1 .0198689513,2.1847640446,0.6794010778\C,-1.0999665294,1.9470853235,-0. 7245850671\Cl,0.4114790837,2.2973338052,-1.7323029347\Cl,-2.5980417839 ,2.3365189961,-1.6853342662\Cl,-2.3540036122,3.0896939237,1.5617830993 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THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 2 minutes 57.1 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:53:54 2010.