Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491518.cx1/Gau-23171.inp -scrdir=/tmp/pbs.3491518.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23172. 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/3.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 19:28:02 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ni -1.01515 0.18182 0. Cl -1.01515 -2.09818 0. Cl -3.29515 0.18182 0.00442 Cl 1.26484 0.18182 -0.00442 X -1.01515 2.47182 0. C -1.00289 2.47529 0.77383 C -1.002 2.48271 -0.72615 H -0.16274 2.48959 -1.27616 H -1.90833 2.48032 -1.14872 H -1.9357 2.46808 1.29796 Cl 0.5115 2.47835 1.6706 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 1 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 1 1 1 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:28:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.4205 estimate D2E/DX2 ! ! R5 R(1,6) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.5 estimate D2E/DX2 ! ! R7 R(5,9) 1.07 estimate D2E/DX2 ! ! R8 R(5,10) 1.76 estimate D2E/DX2 ! ! R9 R(6,7) 1.0034 estimate D2E/DX2 ! ! R10 R(6,8) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,6) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,9) 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 19:28:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015151 0.181818 0.000000 2 17 0 -1.015151 -2.098182 0.000000 3 17 0 -3.295147 0.181818 0.004421 4 17 0 1.264844 0.181818 -0.004421 5 6 0 -1.002892 2.475287 0.773827 6 6 0 -1.001996 2.482714 -0.726154 7 1 0 -0.162741 2.489590 -1.276158 8 1 0 -1.908326 2.480321 -1.148717 9 1 0 -1.935703 2.468078 1.297958 10 17 0 0.511502 2.478354 1.670600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 C 2.420528 4.638488 3.332629 3.317876 0.000000 6 C 2.412798 4.638111 3.329625 3.309620 1.500000 7 H 2.771461 4.837648 4.096055 2.996852 2.215513 8 H 2.720373 4.804165 2.921663 4.081855 2.125091 9 H 2.785515 4.835580 2.957754 4.143269 1.070000 10 Cl 3.224229 5.105512 4.747716 2.940629 1.760000 6 7 8 9 10 6 C 0.000000 7 H 1.003444 0.000000 8 H 1.000000 1.750256 0.000000 9 H 2.229137 3.125689 2.446859 0.000000 10 Cl 2.834629 3.022931 3.715389 2.475435 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2119915 0.7501644 0.5242436 Leave Link 202 at Sat Feb 6 19:28:02 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 937.1437388959 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 19:28:02 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83146 NUsed= 87706 NTot= 87738 NSgBfM= 101 101 101 101 101 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:03 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 19:28:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3410.97931505089 Leave Link 401 at Sat Feb 6 19:28:04 2010, MaxMem= 33554432 cpu: 1.2 (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. 87603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553435. IEnd= 140104 IEndB= 140104 NGot= 33554432 MDV= 17954676 LenX= 17954676 LenY= 17943210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3408.81781063423 DIIS: error= 2.50D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3408.81781063423 IErMin= 1 ErrMin= 2.50D-01 ErrMax= 2.50D-01 EMaxC= 1.00D-01 BMatC= 2.75D+00 BMatP= 2.75D+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= 0.448 Goal= None Shift= 0.000 GapD= 0.448 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.35D-02 MaxDP=1.21D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3409.82848888054 Delta-E= -1.010678246304 Rises=F Damp=T DIIS: error= 3.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3409.82848888054 IErMin= 2 ErrMin= 3.36D-02 ErrMax= 3.36D-02 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 2.75D+00 IDIUse=3 WtCom= 6.64D-01 WtEn= 3.36D-01 Coeff-Com: -0.170D+00 0.117D+01 Coeff-En: 0.117D-01 0.988D+00 Coeff: -0.109D+00 0.111D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.71D-02 MaxDP=2.66D-01 DE=-1.01D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3408.65307499713 Delta-E= 1.175413883411 Rises=F Damp=F DIIS: error= 2.62D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3409.82848888054 IErMin= 2 ErrMin= 3.36D-02 ErrMax= 2.62D-01 EMaxC= 1.00D-01 BMatC= 2.64D+00 BMatP= 1.47D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.498D+00 0.256D-01 0.477D+00 Coeff: 0.498D+00 0.256D-01 0.477D+00 Gap= -0.057 Goal= None Shift= 0.000 RMSDP=1.45D-02 MaxDP=3.51D-01 DE= 1.18D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3409.54757421725 Delta-E= -0.894499220121 Rises=F Damp=F DIIS: error= 1.13D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3409.82848888054 IErMin= 2 ErrMin= 3.36D-02 ErrMax= 1.13D-01 EMaxC= 1.00D-01 BMatC= 1.15D+00 BMatP= 1.47D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.423D+00 0.761D-02 0.230D+00 0.339D+00 Coeff: 0.423D+00 0.761D-02 0.230D+00 0.339D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=9.94D-03 MaxDP=1.41D-01 DE=-8.94D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.76868848813 Delta-E= -1.221114270877 Rises=F Damp=F DIIS: error= 1.84D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.76868848813 IErMin= 5 ErrMin= 1.84D-02 ErrMax= 1.84D-02 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 1.47D-01 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.983D-02 0.128D+00-0.325D-01-0.363D-01 0.931D+00 Coeff-En: 0.979D-02 0.000D+00 0.000D+00 0.000D+00 0.990D+00 Coeff: 0.983D-02 0.105D+00-0.265D-01-0.296D-01 0.942D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.49D-03 MaxDP=2.54D-02 DE=-1.22D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.77874477897 Delta-E= -0.010056290842 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.77874477897 IErMin= 6 ErrMin= 1.10D-02 ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 2.18D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: 0.221D-01 0.345D-01-0.189D-01-0.175D-01 0.457D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.613D-01 0.939D+00 Coeff: 0.197D-01 0.307D-01-0.168D-01-0.156D-01 0.413D+00 0.569D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=1.98D-02 DE=-1.01D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.78251725585 Delta-E= -0.003772476882 Rises=F Damp=F DIIS: error= 7.83D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.78251725585 IErMin= 7 ErrMin= 7.83D-03 ErrMax= 7.83D-03 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 6.72D-03 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.83D-02 Coeff-Com: 0.102D-01 0.185D-02-0.321D-02-0.556D-02-0.119D+00 0.377D+00 Coeff-Com: 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.263D+00 Coeff-En: 0.737D+00 Coeff: 0.938D-02 0.171D-02-0.295D-02-0.512D-02-0.110D+00 0.368D+00 Coeff: 0.739D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=1.09D-02 DE=-3.77D-03 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.78500869382 Delta-E= -0.002491437966 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.78500869382 IErMin= 8 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 2.63D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.531D-02-0.718D-02 0.159D-02-0.351D-02-0.647D-01 0.123D+00 Coeff-Com: 0.338D+00 0.607D+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 0.100D+01 Coeff: 0.522D-02-0.705D-02 0.156D-02-0.345D-02-0.636D-01 0.121D+00 Coeff: 0.332D+00 0.614D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=2.75D-03 DE=-2.49D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.78512560399 Delta-E= -0.000116910176 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.78512560399 IErMin= 9 ErrMin= 1.35D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 8.88D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: 0.182D-02-0.379D-02 0.164D-02-0.235D-02-0.694D-02 0.640D-01 Coeff-Com: 0.126D+00 0.288D+00 0.532D+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 0.169D+00 0.831D+00 Coeff: 0.180D-02-0.374D-02 0.161D-02-0.231D-02-0.685D-02 0.632D-01 Coeff: 0.124D+00 0.286D+00 0.536D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=8.11D-04 DE=-1.17D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.78517453832 Delta-E= -0.000048934329 Rises=F Damp=F DIIS: error= 7.15D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.78517453832 IErMin=10 ErrMin= 7.15D-04 ErrMax= 7.15D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 8.88D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.15D-03 Coeff-Com: -0.216D-03 0.948D-04 0.370D-03-0.873D-03 0.632D-02 0.366D-01 Coeff-Com: 0.415D-01 0.307D-01 0.272D-02 0.883D+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: -0.215D-03 0.941D-04 0.368D-03-0.867D-03 0.627D-02 0.364D-01 Coeff: 0.412D-01 0.304D-01 0.270D-02 0.884D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=6.93D-04 DE=-4.89D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.78519168088 Delta-E= -0.000017142562 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.78519168088 IErMin=11 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04 0.600D-05 0.332D-04-0.502D-04 0.741D-03 0.605D-02 Coeff-Com: 0.315D-02-0.185D-01-0.726D-01 0.310D+00 0.771D+00 Coeff: -0.275D-04 0.600D-05 0.332D-04-0.502D-04 0.741D-03 0.605D-02 Coeff: 0.315D-02-0.185D-01-0.726D-01 0.310D+00 0.771D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=3.40D-04 DE=-1.71D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.78519297454 Delta-E= -0.000001293656 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.78519297454 IErMin=12 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 7.99D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.249D-03-0.830D-05 0.138D-04 0.890D-03-0.885D-02 Coeff-Com: -0.122D-01-0.314D-02 0.234D-01-0.201D+00-0.212D+00 0.141D+01 Coeff: 0.138D-03-0.249D-03-0.830D-05 0.138D-04 0.890D-03-0.885D-02 Coeff: -0.122D-01-0.314D-02 0.234D-01-0.201D+00-0.212D+00 0.141D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=3.92D-04 DE=-1.29D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.78519365088 Delta-E= -0.000000676346 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.78519365088 IErMin=13 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 7.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04-0.269D-04-0.910D-05-0.189D-04 0.121D-02-0.408D-02 Coeff-Com: -0.587D-02 0.342D-02 0.266D-01-0.119D+00-0.312D+00 0.591D+00 Coeff-Com: 0.819D+00 Coeff: 0.404D-04-0.269D-04-0.910D-05-0.189D-04 0.121D-02-0.408D-02 Coeff: -0.587D-02 0.342D-02 0.266D-01-0.119D+00-0.312D+00 0.591D+00 Coeff: 0.819D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.18D-06 MaxDP=1.24D-04 DE=-6.76D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.78519377028 Delta-E= -0.000000119393 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.78519377028 IErMin=14 ErrMin= 8.83D-06 ErrMax= 8.83D-06 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.289D-04 0.311D-05-0.227D-05 0.459D-03 0.171D-02 Coeff-Com: 0.210D-02 0.485D-02 0.913D-02 0.295D-01-0.905D-01-0.188D+00 Coeff-Com: 0.247D+00 0.984D+00 Coeff: -0.158D-04 0.289D-04 0.311D-05-0.227D-05 0.459D-03 0.171D-02 Coeff: 0.210D-02 0.485D-02 0.913D-02 0.295D-01-0.905D-01-0.188D+00 Coeff: 0.247D+00 0.984D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=8.57D-05 DE=-1.19D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.78519380599 Delta-E= -0.000000035708 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.78519380599 IErMin=14 ErrMin= 8.83D-06 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 7.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-04 0.203D-04-0.204D-05 0.449D-05-0.807D-04 0.857D-03 Coeff-Com: 0.142D-02 0.104D-02-0.137D-02 0.101D-01 0.165D-01-0.787D-01 Coeff-Com: -0.718D-01 0.223D+00 0.899D+00 Coeff: -0.153D-04 0.203D-04-0.204D-05 0.449D-05-0.807D-04 0.857D-03 Coeff: 0.142D-02 0.104D-02-0.137D-02 0.101D-01 0.165D-01-0.787D-01 Coeff: -0.718D-01 0.223D+00 0.899D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.39D-05 DE=-3.57D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.78519381839 Delta-E= -0.000000012407 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.78519381839 IErMin=16 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 5.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05-0.192D-05-0.204D-05 0.380D-05-0.298D-03-0.532D-03 Coeff-Com: -0.648D-03-0.234D-02-0.464D-02-0.507D-02 0.565D-01 0.253D-01 Coeff-Com: -0.114D+00-0.322D+00-0.272D-02 0.137D+01 Coeff: 0.115D-05-0.192D-05-0.204D-05 0.380D-05-0.298D-03-0.532D-03 Coeff: -0.648D-03-0.234D-02-0.464D-02-0.507D-02 0.565D-01 0.253D-01 Coeff: -0.114D+00-0.322D+00-0.272D-02 0.137D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.94D-05 DE=-1.24D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.78519382427 Delta-E= -0.000000005873 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.78519382427 IErMin=16 ErrMin= 3.08D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 7.56D-10 BMatP= 4.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-05-0.108D-04 0.101D-05 0.234D-05-0.141D-03-0.334D-03 Coeff-Com: -0.519D-03-0.120D-02-0.140D-02 0.136D-02 0.218D-01-0.597D-03 Coeff-Com: -0.137D-01-0.150D+00-0.290D+00 0.553D+00 0.881D+00 Coeff: 0.604D-05-0.108D-04 0.101D-05 0.234D-05-0.141D-03-0.334D-03 Coeff: -0.519D-03-0.120D-02-0.140D-02 0.136D-02 0.218D-01-0.597D-03 Coeff: -0.137D-01-0.150D+00-0.290D+00 0.553D+00 0.881D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.76D-05 DE=-5.87D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.78519382599 Delta-E= -0.000000001728 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.78519382599 IErMin=18 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 4.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-06 0.206D-05-0.332D-06-0.496D-06 0.423D-04-0.311D-04 Coeff-Com: -0.540D-04 0.335D-04-0.310D-04-0.130D-02-0.970D-02 0.113D-01 Coeff-Com: 0.279D-01 0.126D-01-0.787D-01-0.249D+00 0.185D+00 0.110D+01 Coeff: 0.138D-06 0.206D-05-0.332D-06-0.496D-06 0.423D-04-0.311D-04 Coeff: -0.540D-04 0.335D-04-0.310D-04-0.130D-02-0.970D-02 0.113D-01 Coeff: 0.279D-01 0.126D-01-0.787D-01-0.249D+00 0.185D+00 0.110D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=1.08D-05 DE=-1.73D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.78519382643 Delta-E= -0.000000000441 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3410.78519382643 IErMin=19 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-07-0.501D-06 0.877D-07-0.177D-06 0.357D-05 0.483D-04 Coeff-Com: 0.660D-04 0.149D-03 0.338D-03 0.927D-03-0.398D-03-0.546D-02 Coeff-Com: -0.604D-02 0.175D-01 0.433D-01-0.520D-02-0.103D+00-0.199D+00 Coeff-Com: 0.126D+01 Coeff: -0.392D-07-0.501D-06 0.877D-07-0.177D-06 0.357D-05 0.483D-04 Coeff: 0.660D-04 0.149D-03 0.338D-03 0.927D-03-0.398D-03-0.546D-02 Coeff: -0.604D-02 0.175D-01 0.433D-01-0.520D-02-0.103D+00-0.199D+00 Coeff: 0.126D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.58D-06 DE=-4.41D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3410.78519382650 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.78519382650 IErMin=20 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-06-0.256D-06 0.743D-07 0.283D-06-0.202D-04-0.366D-04 Coeff-Com: -0.394D-04-0.154D-03-0.246D-03-0.733D-03 0.514D-02 0.197D-02 Coeff-Com: -0.101D-01-0.296D-01 0.130D-01 0.138D+00-0.363D-01-0.398D+00 Coeff-Com: -0.905D+00 0.222D+01 Coeff: -0.168D-06-0.256D-06 0.743D-07 0.283D-06-0.202D-04-0.366D-04 Coeff: -0.394D-04-0.154D-03-0.246D-03-0.733D-03 0.514D-02 0.197D-02 Coeff: -0.101D-01-0.296D-01 0.130D-01 0.138D+00-0.363D-01-0.398D+00 Coeff: -0.905D+00 0.222D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=5.16D-06 DE=-7.00D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3410.78519382655 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.78519382655 IErMin=20 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-07-0.706D-07 0.136D-07-0.720D-06-0.978D-05-0.149D-04 Coeff-Com: -0.312D-04-0.116D-03-0.149D-03 0.128D-03 0.772D-03 0.205D-02 Coeff-Com: -0.119D-02-0.142D-01 0.404D-02 0.280D-01 0.136D-01-0.241D+00 Coeff-Com: 0.194D-01 0.119D+01 Coeff: 0.144D-07-0.706D-07 0.136D-07-0.720D-06-0.978D-05-0.149D-04 Coeff: -0.312D-04-0.116D-03-0.149D-03 0.128D-03 0.772D-03 0.205D-02 Coeff: -0.119D-02-0.142D-01 0.404D-02 0.280D-01 0.136D-01-0.241D+00 Coeff: 0.194D-01 0.119D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=1.42D-06 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: E= -3410.78519382655 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.57D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3410.78519382655 IErMin=20 ErrMin= 5.57D-09 ErrMax= 5.57D-09 EMaxC= 1.00D-01 BMatC= 3.57D-15 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-08-0.312D-08 0.357D-06 0.199D-05 0.224D-05 0.426D-05 Coeff-Com: 0.758D-05 0.508D-04-0.839D-04-0.239D-03 0.161D-03 0.108D-02 Coeff-Com: 0.438D-04-0.467D-02 0.164D-02 0.125D-01 0.353D-01-0.701D-01 Coeff-Com: -0.684D-01 0.109D+01 Coeff: 0.588D-08-0.312D-08 0.357D-06 0.199D-05 0.224D-05 0.426D-05 Coeff: 0.758D-05 0.508D-04-0.839D-04-0.239D-03 0.161D-03 0.108D-02 Coeff: 0.438D-04-0.467D-02 0.164D-02 0.125D-01 0.353D-01-0.701D-01 Coeff: -0.684D-01 0.109D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=7.66D-08 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.78519383 A.U. after 22 cycles Convg = 0.5548D-08 -V/T = 2.0037 KE= 3.398299177789D+03 PE=-1.001052510936D+04 EE= 2.264296998845D+03 Leave Link 502 at Sat Feb 6 19:28:35 2010, MaxMem= 33554432 cpu: 30.9 (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 -- -297.92458-100.72270-100.62255-100.61104-100.60873 Alpha occ. eigenvalues -- -35.55792 -30.92013 -30.91701 -30.88572 -10.11847 Alpha occ. eigenvalues -- -10.05185 -9.29212 -9.18847 -9.17697 -9.17430 Alpha occ. eigenvalues -- -7.06560 -7.05358 -7.05268 -6.95772 -6.95208 Alpha occ. eigenvalues -- -6.95148 -6.94660 -6.94444 -6.94037 -6.93975 Alpha occ. eigenvalues -- -6.93794 -6.93662 -3.91521 -2.50220 -2.49731 Alpha occ. eigenvalues -- -2.44057 -0.77831 -0.65151 -0.61737 -0.60705 Alpha occ. eigenvalues -- -0.59258 -0.51091 -0.39735 -0.35209 -0.31462 Alpha occ. eigenvalues -- -0.28174 -0.22013 -0.21367 -0.18915 -0.18092 Alpha occ. eigenvalues -- -0.17584 -0.16713 -0.15671 -0.14456 -0.12710 Alpha occ. eigenvalues -- -0.12620 -0.11566 -0.09754 -0.09497 -0.09337 Alpha occ. eigenvalues -- -0.09094 Alpha virt. eigenvalues -- 0.04139 0.05034 0.13312 0.15767 0.16776 Alpha virt. eigenvalues -- 0.19630 0.20885 0.25116 0.26078 0.30328 Alpha virt. eigenvalues -- 0.34578 0.35643 0.37404 0.40144 0.41343 Alpha virt. eigenvalues -- 0.64195 0.66574 0.67788 0.71189 0.72023 Alpha virt. eigenvalues -- 0.76244 0.76904 0.77724 0.79513 0.79900 Alpha virt. eigenvalues -- 0.82400 0.84645 0.86762 0.87506 0.90280 Alpha virt. eigenvalues -- 0.92176 0.93141 0.97470 1.00402 1.06197 Alpha virt. eigenvalues -- 1.10551 1.14836 1.24131 1.26583 1.41632 Alpha virt. eigenvalues -- 1.76747 1.77946 1.99833 3.18424 3.21558 Alpha virt. eigenvalues -- 3.28366 3.30802 3.33344 23.11990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.102448 0.138469 0.128611 0.139101 0.019244 0.066862 2 Cl 0.138469 17.366267 -0.037864 -0.037664 0.000207 0.000318 3 Cl 0.128611 -0.037864 17.414073 0.001967 -0.013741 -0.016797 4 Cl 0.139101 -0.037664 0.001967 17.455531 -0.017098 -0.010193 5 C 0.019244 0.000207 -0.013741 -0.017098 5.859038 0.265134 6 C 0.066862 0.000318 -0.016797 -0.010193 0.265134 5.606730 7 H -0.010374 -0.000012 0.000493 0.005610 -0.023892 0.352683 8 H -0.010588 -0.000011 0.008169 0.000506 -0.032801 0.340689 9 H -0.012142 -0.000015 0.008085 0.000139 0.343770 -0.038019 10 Cl -0.033510 -0.000072 0.000552 -0.057811 0.168110 -0.069283 7 8 9 10 1 Ni -0.010374 -0.010588 -0.012142 -0.033510 2 Cl -0.000012 -0.000011 -0.000015 -0.000072 3 Cl 0.000493 0.008169 0.008085 0.000552 4 Cl 0.005610 0.000506 0.000139 -0.057811 5 C -0.023892 -0.032801 0.343770 0.168110 6 C 0.352683 0.340689 -0.038019 -0.069283 7 H 0.416604 -0.022386 0.001383 0.003233 8 H -0.022386 0.433966 0.000087 0.002068 9 H 0.001383 0.000087 0.426908 -0.030199 10 Cl 0.003233 0.002068 -0.030199 16.876394 Mulliken atomic charges: 1 1 Ni 0.471878 2 Cl -0.429623 3 Cl -0.493549 4 Cl -0.480087 5 C -0.567972 6 C -0.498125 7 H 0.276657 8 H 0.280300 9 H 0.300003 10 Cl 0.140518 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.471878 2 Cl -0.429623 3 Cl -0.493549 4 Cl -0.480087 5 C -0.267970 6 C 0.058832 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl 0.140518 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2407.2516 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8102 Y= 4.6545 Z= -0.7689 Tot= 6.0641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.0166 YY= -94.2038 ZZ= -81.4835 XY= -7.5407 XZ= -0.7995 YZ= -2.6868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4486 YY= 1.3642 ZZ= 14.0845 XY= -7.5407 XZ= -0.7995 YZ= -2.6868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 276.0919 YYY= -120.2439 ZZZ= -65.8938 XYY= 68.2647 XXY= -34.5546 XXZ= -17.6863 XZZ= 61.6357 YZZ= -41.5149 YYZ= -28.4273 XYZ= -2.6383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1723.6551 YYYY= -1535.3286 ZZZZ= -372.1754 XXXY= -13.9402 XXXZ= -28.5034 YYYX= -42.1173 YYYZ= -177.3870 ZZZX= -29.2218 ZZZY= -165.3560 XXYY= -473.7052 XXZZ= -291.7630 YYZZ= -302.3636 XXYZ= -44.6747 YYXZ= -17.4594 ZZXY= -10.9521 N-N= 9.371437388959D+02 E-N=-1.001052510896D+04 KE= 3.398299177789D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:28:35 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:28:36 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:28:36 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 19:28:42 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.49906466D+00 1.83122773D+00-3.02491858D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000668373 0.035242027 -0.001397036 2 17 -0.000319305 0.010024171 -0.000355686 3 17 0.002514149 0.008192191 0.000541533 4 17 -0.000533214 -0.008387229 -0.012533490 5 6 -0.005361323 -0.041696476 -0.111939371 6 6 0.004891085 -0.042960859 0.157136842 7 1 0.060647640 0.005995584 -0.032925653 8 1 -0.067384913 0.004616352 -0.032314572 9 1 -0.003640046 0.004174621 0.008750499 10 17 0.008517555 0.024799618 0.025036935 ------------------------------------------------------------------- Cartesian Forces: Max 0.157136842 RMS 0.042556621 Leave Link 716 at Sat Feb 6 19:28:42 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077459255 RMS 0.023418235 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 = .23418D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00927 0.01274 0.01484 0.03030 0.03092 Eigenvalues --- 0.04384 0.05762 0.05971 0.07020 0.09261 Eigenvalues --- 0.10228 0.11303 0.11303 0.11303 0.11717 Eigenvalues --- 0.18807 0.22011 0.24649 0.24970 0.29539 Eigenvalues --- 0.32017 0.37230 0.47088 0.476881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.66285113D-02 EMin= 9.26785697D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.07613393 RMS(Int)= 0.00302986 Iteration 2 RMS(Cart)= 0.00278658 RMS(Int)= 0.00044864 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00044863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01002 0.00000 -0.02677 -0.02677 4.28181 R2 4.30858 -0.00251 0.00000 -0.00670 -0.00670 4.30188 R3 4.30858 -0.00051 0.00000 -0.00137 -0.00137 4.30721 R4 4.57414 -0.00557 0.00000 -0.03389 -0.03430 4.53984 R5 4.55953 -0.04193 0.00000 -0.13603 -0.13568 4.42385 R6 2.83459 -0.07746 0.00000 -0.10217 -0.10206 2.73253 R7 2.02201 0.00743 0.00000 0.00838 0.00838 2.03039 R8 3.32592 0.02013 0.00000 0.02741 0.02741 3.35333 R9 1.89624 0.06881 0.00000 0.06365 0.06365 1.95989 R10 1.88973 0.07471 0.00000 0.06836 0.06836 1.95809 A1 1.57080 0.01107 0.00000 0.01625 0.01632 1.58712 A2 1.57080 -0.01140 0.00000 -0.01648 -0.01662 1.55418 A3 2.81614 0.00807 0.00000 0.00708 0.00734 2.82348 A4 2.83584 0.00646 0.00000 0.00457 0.00483 2.84067 A5 1.57524 -0.01242 0.00000 -0.02198 -0.02206 1.55318 A6 1.57683 -0.01158 0.00000 -0.01735 -0.01735 1.55948 A7 1.56635 0.01707 0.00000 0.04622 0.04579 1.61215 A8 1.56476 0.00781 0.00000 -0.00503 -0.00456 1.56020 A9 1.71712 -0.00595 0.00000 0.00634 0.00614 1.72326 A10 1.74051 0.03796 0.00000 0.09462 0.09465 1.83516 A11 2.08333 -0.00075 0.00000 0.00614 0.00578 2.08911 A12 2.10482 0.01493 0.00000 0.02557 0.02523 2.13005 A13 2.09503 -0.01418 0.00000 -0.03171 -0.03354 2.06150 A14 1.74777 0.00942 0.00000 0.01810 0.01766 1.76544 A15 1.69104 -0.01847 0.00000 -0.01625 -0.01670 1.67434 A16 2.15154 0.00585 0.00000 0.00908 0.00798 2.15951 A17 2.00645 -0.00829 0.00000 -0.01385 -0.01389 1.99256 A18 2.12520 0.00244 0.00000 0.00477 0.00475 2.12995 D1 -1.09501 0.00550 0.00000 0.01824 0.01811 -1.07691 D2 1.04454 -0.00041 0.00000 0.01363 0.01448 1.05902 D3 0.48896 0.00365 0.00000 0.00422 0.00362 0.49257 D4 2.62851 -0.00227 0.00000 -0.00038 -0.00001 2.62850 D5 -2.65264 -0.00910 0.00000 -0.06687 -0.06759 -2.72022 D6 -0.51308 -0.01502 0.00000 -0.07148 -0.07121 -0.58429 D7 -0.99622 -0.00095 0.00000 -0.00914 -0.00862 -1.00483 D8 1.16931 -0.00138 0.00000 -0.00413 -0.00404 1.16527 D9 -2.58614 -0.00146 0.00000 -0.00844 -0.00809 -2.59423 D10 -0.42061 -0.00188 0.00000 -0.00343 -0.00351 -0.42412 D11 0.55546 -0.01450 0.00000 -0.08014 -0.07985 0.47561 D12 2.72098 -0.01492 0.00000 -0.07513 -0.07527 2.64572 D13 3.14159 -0.01285 0.00000 -0.03504 -0.03511 3.10648 D14 0.00000 0.00039 0.00000 0.01540 0.01582 0.01582 D15 0.00000 0.01534 0.00000 0.04320 0.04272 0.04272 D16 -3.14158 0.02858 0.00000 0.09364 0.09365 -3.04794 Item Value Threshold Converged? Maximum Force 0.077459 0.000450 NO RMS Force 0.023418 0.000300 NO Maximum Displacement 0.280041 0.001800 NO RMS Displacement 0.076538 0.001200 NO Predicted change in Energy=-3.242514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:42 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 -1.011257 0.185407 0.004748 2 17 0 -1.025104 -2.080349 -0.008079 3 17 0 -3.287054 0.236575 -0.014539 4 17 0 1.262403 0.134486 -0.146830 5 6 0 -1.008854 2.462995 0.768957 6 6 0 -0.981629 2.424962 -0.676279 7 1 0 -0.109452 2.452658 -1.236791 8 1 0 -1.918845 2.414960 -1.118076 9 1 0 -1.951931 2.463377 1.283752 10 17 0 0.470962 2.626545 1.734493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.265835 0.000000 3 Cl 2.276454 3.237992 0.000000 4 Cl 2.279276 3.187073 4.552525 0.000000 5 C 2.402379 4.609341 3.280398 3.379235 0.000000 6 C 2.341000 4.554800 3.246832 3.249966 1.445993 7 H 2.737717 4.785008 4.062275 2.905843 2.198194 8 H 2.656192 4.715790 2.799134 4.032892 2.095539 9 H 2.776664 4.813863 2.902888 4.219270 1.074434 10 Cl 3.338884 5.237330 4.784742 3.221198 1.774503 6 7 8 9 10 6 C 0.000000 7 H 1.037128 0.000000 8 H 1.036174 1.813675 0.000000 9 H 2.187392 3.122176 2.402544 0.000000 10 Cl 2.821787 3.032433 3.727344 2.469858 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1882111 0.7368880 0.5160403 Leave Link 202 at Sat Feb 6 19:28:42 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 933.3060441391 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 19:28:42 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 101 101 101 101 101 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:42 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 19:28:42 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= -3410.99756688079 Leave Link 401 at Sat Feb 6 19:28:44 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.80712077062 DIIS: error= 5.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.80712077062 IErMin= 1 ErrMin= 5.66D-03 ErrMax= 5.66D-03 EMaxC= 1.00D-01 BMatC= 9.80D-03 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.137 Goal= None Shift= 0.000 GapD= 0.137 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.08D-03 MaxDP=3.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.81365088918 Delta-E= -0.006530118558 Rises=F Damp=F DIIS: error= 8.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.81365088918 IErMin= 1 ErrMin= 5.66D-03 ErrMax= 8.17D-03 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.17D-02 Coeff-Com: 0.210D+00 0.790D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.192D+00 0.808D+00 Gap= 0.140 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=3.05D-02 DE=-6.53D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.79214762059 Delta-E= 0.021503268590 Rises=F Damp=F DIIS: error= 3.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.81365088918 IErMin= 1 ErrMin= 5.66D-03 ErrMax= 3.47D-02 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 2.39D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.853D+00 0.147D+00 Coeff: 0.000D+00 0.853D+00 0.147D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.48D-04 MaxDP=1.24D-02 DE= 2.15D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.81239796024 Delta-E= -0.020250339651 Rises=F Damp=F DIIS: error= 1.17D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.81365088918 IErMin= 1 ErrMin= 5.66D-03 ErrMax= 1.17D-02 EMaxC= 1.00D-01 BMatC= 4.64D-03 BMatP= 2.39D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.587D+00 0.000D+00 0.413D+00 Coeff: 0.000D+00 0.587D+00 0.000D+00 0.413D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=8.93D-03 DE=-2.03D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.81530465825 Delta-E= -0.002906698010 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.81530465825 IErMin= 5 ErrMin= 4.95D-04 ErrMax= 4.95D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 2.39D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: -0.279D-02 0.725D-01 0.281D-01-0.760D-01 0.978D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.278D-02 0.722D-01 0.280D-01-0.756D-01 0.978D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=7.04D-05 MaxDP=1.02D-03 DE=-2.91D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.81532334289 Delta-E= -0.000018684636 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.81532334289 IErMin= 6 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.353D-03-0.371D-01 0.228D-01-0.112D+00 0.537D+00 0.590D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.352D-03-0.370D-01 0.227D-01-0.112D+00 0.536D+00 0.591D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.30D-05 MaxDP=4.71D-04 DE=-1.87D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.81532916710 Delta-E= -0.000005824217 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.81532916710 IErMin= 7 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 2.12D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.528D-03-0.308D-01 0.237D-02-0.214D-01-0.183D-01 0.180D+00 Coeff-Com: 0.887D+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: 0.527D-03-0.308D-01 0.237D-02-0.214D-01-0.183D-01 0.180D+00 Coeff: 0.887D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=5.73D-04 DE=-5.82D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.81533293785 Delta-E= -0.000003770750 Rises=F Damp=F DIIS: error= 9.02D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.81533293785 IErMin= 8 ErrMin= 9.02D-05 ErrMax= 9.02D-05 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 4.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03 0.136D-01-0.152D-01 0.638D-01-0.322D+00-0.281D+00 Coeff-Com: 0.341D+00 0.120D+01 Coeff: 0.300D-03 0.136D-01-0.152D-01 0.638D-01-0.322D+00-0.281D+00 Coeff: 0.341D+00 0.120D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=8.17D-04 DE=-3.77D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.81533619966 Delta-E= -0.000003261810 Rises=F Damp=F DIIS: error= 4.90D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.81533619966 IErMin= 9 ErrMin= 4.90D-05 ErrMax= 4.90D-05 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.130D-01-0.217D-02 0.154D-01-0.100D+00-0.165D+00 Coeff-Com: -0.255D+00 0.430D+00 0.106D+01 Coeff: -0.672D-04 0.130D-01-0.217D-02 0.154D-01-0.100D+00-0.165D+00 Coeff: -0.255D+00 0.430D+00 0.106D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=5.99D-04 DE=-3.26D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.81533722474 Delta-E= -0.000001025079 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.81533722474 IErMin=10 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-04 0.256D-02 0.221D-02-0.548D-02 0.207D-01-0.112D-01 Coeff-Com: -0.173D+00-0.661D-01 0.421D+00 0.809D+00 Coeff: -0.737D-04 0.256D-02 0.221D-02-0.548D-02 0.207D-01-0.112D-01 Coeff: -0.173D+00-0.661D-01 0.421D+00 0.809D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=2.06D-04 DE=-1.03D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.81533736357 Delta-E= -0.000000138827 Rises=F Damp=F DIIS: error= 9.94D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.81533736357 IErMin=11 ErrMin= 9.94D-06 ErrMax= 9.94D-06 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04-0.252D-02 0.170D-03-0.314D-02 0.349D-01 0.475D-01 Coeff-Com: 0.300D-01-0.150D+00-0.206D+00 0.166D+00 0.108D+01 Coeff: -0.118D-04-0.252D-02 0.170D-03-0.314D-02 0.349D-01 0.475D-01 Coeff: 0.300D-01-0.150D+00-0.206D+00 0.166D+00 0.108D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=1.16D-04 DE=-1.39D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.81533740197 Delta-E= -0.000000038399 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.81533740197 IErMin=12 ErrMin= 4.47D-06 ErrMax= 4.47D-06 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 4.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-05-0.124D-02-0.177D-03-0.578D-03 0.537D-02 0.136D-01 Coeff-Com: 0.363D-01-0.235D-01-0.122D+00-0.695D-01 0.198D+00 0.964D+00 Coeff: 0.803D-05-0.124D-02-0.177D-03-0.578D-03 0.537D-02 0.136D-01 Coeff: 0.363D-01-0.235D-01-0.122D+00-0.695D-01 0.198D+00 0.964D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.82D-05 DE=-3.84D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.81533741095 Delta-E= -0.000000008986 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.81533741095 IErMin=13 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 8.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04 0.541D-03-0.442D-04 0.105D-02-0.167D-01-0.190D-01 Coeff-Com: 0.565D-02 0.708D-01 0.439D-01-0.119D+00-0.496D+00 0.423D+00 Coeff-Com: 0.111D+01 Coeff: 0.168D-04 0.541D-03-0.442D-04 0.105D-02-0.167D-01-0.190D-01 Coeff: 0.565D-02 0.708D-01 0.439D-01-0.119D+00-0.496D+00 0.423D+00 Coeff: 0.111D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.44D-05 DE=-8.99D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.81533741620 Delta-E= -0.000000005242 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.81533741620 IErMin=14 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-05 0.530D-03-0.615D-04 0.705D-03-0.325D-02-0.604D-02 Coeff-Com: -0.106D-01 0.100D-01 0.448D-01 0.391D-02-0.613D-01-0.239D+00 Coeff-Com: 0.905D-02 0.125D+01 Coeff: -0.259D-05 0.530D-03-0.615D-04 0.705D-03-0.325D-02-0.604D-02 Coeff: -0.106D-01 0.100D-01 0.448D-01 0.391D-02-0.613D-01-0.239D+00 Coeff: 0.905D-02 0.125D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.41D-07 MaxDP=1.59D-05 DE=-5.24D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.81533741717 Delta-E= -0.000000000977 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.81533741717 IErMin=15 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 6.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-05 0.344D-04-0.750D-05-0.301D-04 0.974D-03 0.666D-03 Coeff-Com: -0.236D-02-0.264D-02 0.321D-02 0.431D-02 0.111D-01-0.198D-01 Coeff-Com: -0.734D-01-0.242D-01 0.110D+01 Coeff: -0.162D-05 0.344D-04-0.750D-05-0.301D-04 0.974D-03 0.666D-03 Coeff: -0.236D-02-0.264D-02 0.321D-02 0.431D-02 0.111D-01-0.198D-01 Coeff: -0.734D-01-0.242D-01 0.110D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=4.38D-06 DE=-9.77D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.81533741724 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.81533741724 IErMin=15 ErrMin= 3.86D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 6.46D-12 BMatP= 9.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-07-0.820D-04 0.215D-04-0.154D-03 0.661D-03 0.105D-02 Coeff-Com: 0.148D-02-0.127D-02-0.738D-02-0.229D-02 0.488D-02 0.567D-01 Coeff-Com: -0.933D-02-0.318D+00 0.499D+00 0.775D+00 Coeff: 0.292D-07-0.820D-04 0.215D-04-0.154D-03 0.661D-03 0.105D-02 Coeff: 0.148D-02-0.127D-02-0.738D-02-0.229D-02 0.488D-02 0.567D-01 Coeff: -0.933D-02-0.318D+00 0.499D+00 0.775D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=1.42D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.81533741727 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.81533741727 IErMin=17 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 6.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-06-0.446D-04 0.208D-04-0.718D-04-0.638D-04 0.148D-03 Coeff-Com: 0.127D-02 0.469D-03-0.364D-02-0.262D-02-0.194D-02 0.302D-01 Coeff-Com: 0.211D-01-0.131D+00-0.965D-01 0.269D+00 0.913D+00 Coeff: 0.601D-06-0.446D-04 0.208D-04-0.718D-04-0.638D-04 0.148D-03 Coeff: 0.127D-02 0.469D-03-0.364D-02-0.262D-02-0.194D-02 0.302D-01 Coeff: 0.211D-01-0.131D+00-0.965D-01 0.269D+00 0.913D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=8.82D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.81533741725 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3410.81533741727 IErMin=18 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-07 0.198D-04-0.447D-05 0.322D-04-0.241D-03-0.306D-03 Coeff-Com: -0.155D-03 0.845D-03 0.116D-02-0.787D-03-0.325D-02-0.257D-02 Coeff-Com: 0.965D-02 0.339D-01-0.127D+00-0.118D+00 0.782D-01 0.113D+01 Coeff: 0.560D-07 0.198D-04-0.447D-05 0.322D-04-0.241D-03-0.306D-03 Coeff: -0.155D-03 0.845D-03 0.116D-02-0.787D-03-0.325D-02-0.257D-02 Coeff: 0.965D-02 0.339D-01-0.127D+00-0.118D+00 0.782D-01 0.113D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=3.94D-07 DE= 1.27D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.81533741726 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -3410.81533741727 IErMin=19 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 3.68D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.25D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.57D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.59D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.356D-06 0.229D-04 0.214D-04-0.359D-04-0.310D-04-0.360D-04 Coeff-Com: 0.876D-04 0.478D-03-0.852D-03-0.218D-02 0.375D-02 0.132D-01 Coeff-Com: -0.102D-01-0.619D-01 0.259D-01 0.103D+01 Coeff: -0.356D-06 0.229D-04 0.214D-04-0.359D-04-0.310D-04-0.360D-04 Coeff: 0.876D-04 0.478D-03-0.852D-03-0.218D-02 0.375D-02 0.132D-01 Coeff: -0.102D-01-0.619D-01 0.259D-01 0.103D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.28D-09 MaxDP=3.59D-08 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.81533742 A.U. after 19 cycles Convg = 0.3277D-08 -V/T = 2.0037 KE= 3.398249483687D+03 PE=-1.000270881407D+04 EE= 2.260337948826D+03 Leave Link 502 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 28.5 (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 19:29:13 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 19:29:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 6.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.46602995D+00 1.75600677D+00-2.31914526D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003579783 0.039588387 0.001807362 2 17 -0.002093570 0.006366345 -0.000096254 3 17 0.001150470 0.006314830 0.000116241 4 17 -0.002612259 0.002436780 -0.005245332 5 6 -0.004518521 -0.042104792 -0.080333388 6 6 -0.000603019 -0.038773508 0.098197144 7 1 0.030764831 0.006358291 -0.015623143 8 1 -0.032894347 0.003661061 -0.019828477 9 1 -0.001221922 0.003597560 0.006771955 10 17 0.008448554 0.012555046 0.014233890 ------------------------------------------------------------------- Cartesian Forces: Max 0.098197144 RMS 0.028468899 Leave Link 716 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052152483 RMS 0.013984707 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 = .13985D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.01D-02 DEPred=-3.24D-02 R= 9.30D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9987D-01 Trust test= 9.30D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14241520 RMS(Int)= 0.01581889 Iteration 2 RMS(Cart)= 0.02051647 RMS(Int)= 0.00271674 Iteration 3 RMS(Cart)= 0.00017955 RMS(Int)= 0.00271441 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00271441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28181 -0.00635 -0.05354 0.00000 -0.05354 4.22827 R2 4.30188 -0.00101 -0.01340 0.00000 -0.01340 4.28847 R3 4.30721 -0.00231 -0.00274 0.00000 -0.00274 4.30447 R4 4.53984 -0.02292 -0.06859 0.00000 -0.07185 4.46799 R5 4.42385 -0.03467 -0.27136 0.00000 -0.26854 4.15531 R6 2.73253 -0.05215 -0.20412 0.00000 -0.20299 2.52954 R7 2.03039 0.00432 0.01676 0.00000 0.01676 2.04715 R8 3.35333 0.01595 0.05481 0.00000 0.05481 3.40814 R9 1.95989 0.03448 0.12731 0.00000 0.12731 2.08719 R10 1.95809 0.03817 0.13672 0.00000 0.13672 2.09480 A1 1.58712 0.00824 0.03264 0.00000 0.03311 1.62023 A2 1.55418 0.00346 -0.03324 0.00000 -0.03426 1.51991 A3 2.82348 0.00441 0.01468 0.00000 0.01590 2.83939 A4 2.84067 0.00381 0.00965 0.00000 0.01184 2.85251 A5 1.55318 -0.00804 -0.04412 0.00000 -0.04457 1.50861 A6 1.55948 -0.00801 -0.03470 0.00000 -0.03464 1.52484 A7 1.61215 -0.00153 0.09159 0.00000 0.08819 1.70033 A8 1.56020 -0.00465 -0.00912 0.00000 -0.00535 1.55485 A9 1.72326 -0.00195 0.01228 0.00000 0.01090 1.73416 A10 1.83516 0.01599 0.18930 0.00000 0.18934 2.02451 A11 2.08911 0.00160 0.01155 0.00000 0.00969 2.09880 A12 2.13005 0.00494 0.05046 0.00000 0.04923 2.17928 A13 2.06150 -0.00744 -0.06707 0.00000 -0.07692 1.98457 A14 1.76544 0.00504 0.03532 0.00000 0.03260 1.79804 A15 1.67434 -0.00632 -0.03340 0.00000 -0.03619 1.63815 A16 2.15951 0.00034 0.01595 0.00000 0.00848 2.16799 A17 1.99256 -0.00085 -0.02777 0.00000 -0.02770 1.96486 A18 2.12995 0.00009 0.00950 0.00000 0.00943 2.13938 D1 -1.07691 0.00286 0.03621 0.00000 0.03605 -1.04086 D2 1.05902 -0.00045 0.02896 0.00000 0.03394 1.09296 D3 0.49257 0.00467 0.00723 0.00000 0.00398 0.49655 D4 2.62850 0.00137 -0.00002 0.00000 0.00187 2.63037 D5 -2.72022 -0.00474 -0.13517 0.00000 -0.13948 -2.85971 D6 -0.58429 -0.00804 -0.14243 0.00000 -0.14159 -0.72589 D7 -1.00483 -0.00064 -0.01724 0.00000 -0.01387 -1.01870 D8 1.16527 -0.00119 -0.00808 0.00000 -0.00728 1.15799 D9 -2.59423 -0.00282 -0.01618 0.00000 -0.01414 -2.60836 D10 -0.42412 -0.00337 -0.00703 0.00000 -0.00755 -0.43168 D11 0.47561 -0.00512 -0.15969 0.00000 -0.15772 0.31789 D12 2.64572 -0.00567 -0.15054 0.00000 -0.15113 2.49458 D13 3.10648 -0.00855 -0.07022 0.00000 -0.06993 3.03655 D14 0.01582 0.00061 0.03164 0.00000 0.03453 0.05035 D15 0.04272 0.00550 0.08544 0.00000 0.08253 0.12525 D16 -3.04794 0.01466 0.18729 0.00000 0.18699 -2.86095 Item Value Threshold Converged? Maximum Force 0.052152 0.000450 NO RMS Force 0.013985 0.000300 NO Maximum Displacement 0.556840 0.001800 NO RMS Displacement 0.153360 0.001200 NO Predicted change in Energy=-1.255906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.997688 0.191758 0.015969 2 17 0 -1.040653 -2.044905 -0.027855 3 17 0 -3.260734 0.348642 -0.047433 4 17 0 1.231461 0.041731 -0.427743 5 6 0 -1.010368 2.435455 0.761523 6 6 0 -0.935725 2.310478 -0.569114 7 1 0 0.002259 2.381450 -1.147957 8 1 0 -1.933789 2.284084 -1.050772 9 1 0 -1.974638 2.451710 1.254943 10 17 0 0.359113 2.921212 1.829797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.237505 0.000000 3 Cl 2.269363 3.264692 0.000000 4 Cl 2.277827 3.110701 4.518699 0.000000 5 C 2.364358 4.549468 3.173853 3.488562 0.000000 6 C 2.198894 4.390141 3.086522 3.140683 1.338576 7 H 2.673830 4.683472 3.998822 2.739330 2.162046 8 H 2.528250 4.536982 2.552138 3.928755 2.039616 9 H 2.756242 4.768380 2.788031 4.349540 1.083303 10 Cl 3.546943 5.483843 4.821349 3.761501 1.803510 6 7 8 9 10 6 C 0.000000 7 H 1.104495 0.000000 8 H 1.108523 1.940929 0.000000 9 H 2.103918 3.112392 2.312161 0.000000 10 Cl 2.793632 3.047246 3.736444 2.448936 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1616934 0.7090483 0.5001282 Leave Link 202 at Sat Feb 6 19:29:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 930.2300297998 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 19:29:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:20 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:29:20 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3411.00456772871 Leave Link 401 at Sat Feb 6 19:29:21 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.80403224883 DIIS: error= 1.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.80403224883 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.11D-02 EMaxC= 1.00D-01 BMatC= 3.77D-02 BMatP= 3.77D-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=1.31D-02 MaxDP=2.14D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3409.17907948328 Delta-E= 1.624952765544 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.43D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.80403224883 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 2.43D-01 EMaxC= 1.00D+00 BMatC= 2.63D+00 BMatP= 3.77D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D+00 0.228D-01 Coeff: 0.977D+00 0.228D-01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.05D-03 MaxDP=7.22D-02 DE= 1.62D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.82673426260 Delta-E= -1.647654779313 Rises=F Damp=F DIIS: error= 1.88D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.82673426260 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.88D-02 EMaxC= 1.00D+00 BMatC= 1.38D-02 BMatP= 3.77D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-01 0.578D-01 0.885D+00 Coeff: 0.574D-01 0.578D-01 0.885D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=1.95D-02 DE=-1.65D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.83344443769 Delta-E= -0.006710175091 Rises=F Damp=F DIIS: error= 7.25D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.83344443769 IErMin= 4 ErrMin= 7.25D-03 ErrMax= 7.25D-03 EMaxC= 1.00D+00 BMatC= 2.54D-03 BMatP= 1.38D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-02 0.143D-01 0.401D+00 0.590D+00 Coeff: -0.527D-02 0.143D-01 0.401D+00 0.590D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=6.49D-04 MaxDP=1.59D-02 DE=-6.71D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.83480106503 Delta-E= -0.001356627341 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.83480106503 IErMin= 5 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D+00 BMatC= 4.44D-04 BMatP= 2.54D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02-0.975D-03 0.138D+00 0.350D+00 0.516D+00 Coeff: -0.324D-02-0.975D-03 0.138D+00 0.350D+00 0.516D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=6.78D-03 DE=-1.36D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.83531132812 Delta-E= -0.000510263090 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.83531132812 IErMin= 6 ErrMin= 6.68D-04 ErrMax= 6.68D-04 EMaxC= 1.00D+00 BMatC= 2.66D-05 BMatP= 4.44D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02-0.884D-03 0.588D-01 0.980D-01 0.171D+00 0.675D+00 Coeff: -0.147D-02-0.884D-03 0.588D-01 0.980D-01 0.171D+00 0.675D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=7.72D-04 DE=-5.10D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.83534431211 Delta-E= -0.000032983991 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.83534431211 IErMin= 7 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D+00 BMatC= 1.61D-06 BMatP= 2.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03 0.488D-04-0.150D-01-0.601D-01-0.786D-01 0.221D+00 Coeff-Com: 0.932D+00 Coeff: 0.169D-03 0.488D-04-0.150D-01-0.601D-01-0.786D-01 0.221D+00 Coeff: 0.932D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.16D-03 DE=-3.30D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.83535955964 Delta-E= -0.000015247533 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.83535955964 IErMin= 8 ErrMin= 1.87D-04 ErrMax= 1.87D-04 EMaxC= 1.00D+00 BMatC= 1.93D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03 0.188D-03-0.184D-01-0.174D-01-0.276D-01-0.750D-01 Coeff-Com: 0.108D+00 0.103D+01 Coeff: 0.244D-03 0.188D-03-0.184D-01-0.174D-01-0.276D-01-0.750D-01 Coeff: 0.108D+00 0.103D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=9.81D-04 DE=-1.52D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.83536879747 Delta-E= -0.000009237825 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.83536879747 IErMin= 9 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D+00 BMatC= 5.88D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03 0.121D-03-0.504D-02 0.110D-01 0.876D-02-0.181D+00 Coeff-Com: -0.452D+00 0.691D+00 0.927D+00 Coeff: 0.232D-03 0.121D-03-0.504D-02 0.110D-01 0.876D-02-0.181D+00 Coeff: -0.452D+00 0.691D+00 0.927D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=6.10D-05 MaxDP=1.12D-03 DE=-9.24D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.83537462894 Delta-E= -0.000005831471 Rises=F Damp=F DIIS: error= 5.41D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.83537462894 IErMin=10 ErrMin= 5.41D-05 ErrMax= 5.41D-05 EMaxC= 1.00D+00 BMatC= 2.77D-07 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04-0.172D-04 0.639D-02 0.168D-01 0.200D-01-0.104D+00 Coeff-Com: -0.357D+00 0.819D-01 0.513D+00 0.824D+00 Coeff: -0.112D-04-0.172D-04 0.639D-02 0.168D-01 0.200D-01-0.104D+00 Coeff: -0.357D+00 0.819D-01 0.513D+00 0.824D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.75D-05 MaxDP=7.15D-04 DE=-5.83D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.83537625092 Delta-E= -0.000001621977 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.83537625092 IErMin=11 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D+00 BMatC= 2.47D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04-0.201D-04 0.326D-02 0.297D-02 0.347D-02-0.111D-02 Coeff-Com: -0.227D-01-0.842D-01-0.224D-01 0.217D+00 0.903D+00 Coeff: -0.550D-04-0.201D-04 0.326D-02 0.297D-02 0.347D-02-0.111D-02 Coeff: -0.227D-01-0.842D-01-0.224D-01 0.217D+00 0.903D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.13D-04 DE=-1.62D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.83537641093 Delta-E= -0.000000160013 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.83537641093 IErMin=12 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D+00 BMatC= 8.25D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-04 0.482D-06-0.410D-03-0.112D-02-0.126D-02 0.210D-01 Coeff-Com: 0.625D-01-0.358D-01-0.115D+00-0.147D+00 0.300D+00 0.918D+00 Coeff: -0.247D-04 0.482D-06-0.410D-03-0.112D-02-0.126D-02 0.210D-01 Coeff: 0.625D-01-0.358D-01-0.115D+00-0.147D+00 0.300D+00 0.918D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=1.04D-04 DE=-1.60D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.83537645497 Delta-E= -0.000000044039 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.83537645497 IErMin=13 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D+00 BMatC= 1.04D-09 BMatP= 8.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-05 0.361D-05-0.760D-03-0.353D-03-0.230D-03 0.214D-02 Coeff-Com: 0.866D-02 0.194D-01-0.914D-02-0.735D-01-0.166D+00 0.214D+00 Coeff-Com: 0.101D+01 Coeff: 0.824D-05 0.361D-05-0.760D-03-0.353D-03-0.230D-03 0.214D-02 Coeff: 0.866D-02 0.194D-01-0.914D-02-0.735D-01-0.166D+00 0.214D+00 Coeff: 0.101D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=4.65D-05 DE=-4.40D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.83537646820 Delta-E= -0.000000013233 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.83537646820 IErMin=14 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D+00 BMatC= 5.39D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.764D-06-0.447D-04 0.859D-04 0.166D-03-0.655D-02 Coeff-Com: -0.188D-01 0.188D-01 0.368D-01 0.358D-01-0.162D+00-0.281D+00 Coeff-Com: 0.320D+00 0.106D+01 Coeff: 0.110D-04-0.764D-06-0.447D-04 0.859D-04 0.166D-03-0.655D-02 Coeff: -0.188D-01 0.188D-01 0.368D-01 0.358D-01-0.162D+00-0.281D+00 Coeff: 0.320D+00 0.106D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.15D-05 DE=-1.32D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.83537647378 Delta-E= -0.000000005577 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.83537647378 IErMin=15 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D+00 BMatC= 5.87D-11 BMatP= 5.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05-0.582D-06 0.198D-03 0.492D-04-0.149D-04-0.104D-02 Coeff-Com: -0.335D-02-0.383D-02 0.490D-02 0.228D-01 0.338D-01-0.919D-01 Coeff-Com: -0.269D+00 0.690D-01 0.124D+01 Coeff: -0.119D-05-0.582D-06 0.198D-03 0.492D-04-0.149D-04-0.104D-02 Coeff: -0.335D-02-0.383D-02 0.490D-02 0.228D-01 0.338D-01-0.919D-01 Coeff: -0.269D+00 0.690D-01 0.124D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.95D-05 DE=-5.58D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.83537647497 Delta-E= -0.000000001191 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.83537647497 IErMin=16 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D+00 BMatC= 1.03D-11 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-05 0.487D-07 0.386D-04-0.245D-04-0.595D-04 0.768D-03 Coeff-Com: 0.219D-02-0.327D-02-0.495D-02 0.132D-04 0.287D-01 0.158D-01 Coeff-Com: -0.112D+00-0.927D-01 0.333D+00 0.833D+00 Coeff: -0.141D-05 0.487D-07 0.386D-04-0.245D-04-0.595D-04 0.768D-03 Coeff: 0.219D-02-0.327D-02-0.495D-02 0.132D-04 0.287D-01 0.158D-01 Coeff: -0.112D+00-0.927D-01 0.333D+00 0.833D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=2.95D-06 DE=-1.19D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.83537647503 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.83537647503 IErMin=17 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D+00 BMatC= 3.54D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-06 0.133D-06-0.434D-04-0.742D-04-0.852D-04 0.988D-03 Coeff-Com: 0.297D-02-0.136D-02-0.507D-02-0.724D-02 0.716D-02 0.365D-01 Coeff-Com: 0.189D-01-0.625D-01-0.198D+00 0.368D+00 0.839D+00 Coeff: -0.467D-06 0.133D-06-0.434D-04-0.742D-04-0.852D-04 0.988D-03 Coeff: 0.297D-02-0.136D-02-0.507D-02-0.724D-02 0.716D-02 0.365D-01 Coeff: 0.189D-01-0.625D-01-0.198D+00 0.368D+00 0.839D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=1.37D-06 DE=-6.18D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.83537647505 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3410.83537647505 IErMin=18 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D+00 BMatC= 1.17D-12 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-06-0.223D-07-0.752D-05-0.176D-04-0.117D-04-0.797D-04 Coeff-Com: -0.173D-03-0.241D-04 0.134D-02 0.171D-03-0.307D-02-0.795D-02 Coeff-Com: 0.155D-01 0.247D-01-0.336D-01-0.282D+00-0.885D-01 0.137D+01 Coeff: 0.206D-06-0.223D-07-0.752D-05-0.176D-04-0.117D-04-0.797D-04 Coeff: -0.173D-03-0.241D-04 0.134D-02 0.171D-03-0.307D-02-0.795D-02 Coeff: 0.155D-01 0.247D-01-0.336D-01-0.282D+00-0.885D-01 0.137D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.04D-06 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.83537647508 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3410.83537647508 IErMin=19 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D+00 BMatC= 2.10D-14 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-07-0.160D-07 0.239D-05-0.134D-05-0.113D-05-0.427D-04 Coeff-Com: -0.106D-03-0.113D-04 0.285D-03 0.389D-03 0.197D-04-0.194D-02 Coeff-Com: -0.293D-02 0.496D-02 0.131D-01-0.445D-01-0.513D-01 0.609D-01 Coeff-Com: 0.102D+01 Coeff: 0.268D-07-0.160D-07 0.239D-05-0.134D-05-0.113D-05-0.427D-04 Coeff: -0.106D-03-0.113D-04 0.285D-03 0.389D-03 0.197D-04-0.194D-02 Coeff: -0.293D-02 0.496D-02 0.131D-01-0.445D-01-0.513D-01 0.609D-01 Coeff: 0.102D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.39D-07 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3410.83537647507 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.51D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3410.83537647508 IErMin=20 ErrMin= 6.51D-09 ErrMax= 6.51D-09 EMaxC= 1.00D+00 BMatC= 2.11D-15 BMatP= 2.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.90D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.98D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.00D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.40D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.20D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.525D-06 0.103D-04 0.197D-04-0.602D-04-0.322D-04 0.975D-04 Coeff-Com: 0.311D-03-0.778D-03-0.641D-03 0.198D-02 0.903D-02 0.257D-02 Coeff-Com: -0.545D-01 0.383D-01 0.100D+01 Coeff: 0.525D-06 0.103D-04 0.197D-04-0.602D-04-0.322D-04 0.975D-04 Coeff: 0.311D-03-0.778D-03-0.641D-03 0.198D-02 0.903D-02 0.257D-02 Coeff: -0.545D-01 0.383D-01 0.100D+01 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.27D-09 MaxDP=1.41D-08 DE= 5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.83537648 A.U. after 20 cycles Convg = 0.1275D-08 -V/T = 2.0037 KE= 3.398328994594D+03 PE=-9.996378445781D+03 EE= 2.256984044912D+03 Leave Link 502 at Sat Feb 6 19:29:52 2010, MaxMem= 33554432 cpu: 30.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:52 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 19:29:52 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:29:58 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.44009259D+00 1.57994636D+00-8.29082541D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.008357911 0.042044098 0.006994436 2 17 -0.006131651 -0.001788209 0.000782355 3 17 -0.002579770 0.001113987 0.000323991 4 17 -0.001347572 0.009164970 -0.000622070 5 6 -0.011330147 -0.029466023 0.016562347 6 6 0.000145520 -0.032146166 -0.038089693 7 1 -0.014735435 0.004531802 0.008381789 8 1 0.017309995 0.003535118 -0.002382449 9 1 0.003501707 0.001286748 0.003805991 10 17 0.006809441 0.001723674 0.004243302 ------------------------------------------------------------------- Cartesian Forces: Max 0.042044098 RMS 0.014718157 Leave Link 716 at Sat Feb 6 19:29:58 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 0.033873885 RMS 0.009530890 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 = .95309D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01167 0.01356 0.02794 0.02977 Eigenvalues --- 0.04454 0.05184 0.06046 0.06338 0.08528 Eigenvalues --- 0.09915 0.11296 0.11303 0.11354 0.11930 Eigenvalues --- 0.17350 0.22386 0.24542 0.24958 0.29072 Eigenvalues --- 0.37167 0.38972 0.44610 0.473891000.00000 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=-2.29334505D-02 EMin= 8.30009298D-03 Quartic linear search produced a step of -0.09015. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.07134251 RMS(Int)= 0.02470094 Iteration 2 RMS(Cart)= 0.03223769 RMS(Int)= 0.00102311 Iteration 3 RMS(Cart)= 0.00016532 RMS(Int)= 0.00101289 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00101289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22827 0.00189 0.00483 0.00110 0.00592 4.23419 R2 4.28847 0.00264 0.00121 0.01422 0.01543 4.30390 R3 4.30447 -0.00180 0.00025 -0.01383 -0.01359 4.29088 R4 4.46799 -0.03170 0.00648 -0.36132 -0.35434 4.11364 R5 4.15531 -0.01977 0.02421 -0.28392 -0.25948 3.89583 R6 2.52954 0.03387 0.01830 0.03954 0.05670 2.58624 R7 2.04715 -0.00136 -0.00151 0.00002 -0.00149 2.04566 R8 3.40814 0.00815 -0.00494 0.03300 0.02806 3.43620 R9 2.08719 -0.01662 -0.01148 -0.00802 -0.01949 2.06770 R10 2.09480 -0.01463 -0.01233 -0.00264 -0.01496 2.07984 A1 1.62023 0.00032 -0.00298 0.00944 0.00613 1.62635 A2 1.51991 0.01335 0.00309 0.04396 0.04712 1.56704 A3 2.83939 -0.00682 -0.00143 -0.03027 -0.03382 2.80557 A4 2.85251 -0.00540 -0.00107 -0.02729 -0.03056 2.82195 A5 1.50861 0.00019 0.00402 -0.01392 -0.00967 1.49894 A6 1.52484 0.00052 0.00312 -0.00926 -0.00561 1.51923 A7 1.70033 -0.01154 -0.00795 -0.01839 -0.02418 1.67616 A8 1.55485 -0.01504 0.00048 -0.05986 -0.06077 1.49408 A9 1.73416 0.00234 -0.00098 0.00918 0.00843 1.74260 A10 2.02451 -0.00159 -0.01707 0.02161 0.00657 2.03108 A11 2.09880 0.00412 -0.00087 0.02853 0.02776 2.12656 A12 2.17928 -0.00260 -0.00444 -0.00850 -0.01231 2.16696 A13 1.98457 -0.00149 0.00693 -0.02521 -0.01818 1.96640 A14 1.79804 0.00703 -0.00294 0.05403 0.05097 1.84901 A15 1.63815 0.00742 0.00326 0.03613 0.04074 1.67889 A16 2.16799 -0.00094 -0.00076 -0.01698 -0.01623 2.15177 A17 1.96486 0.00560 0.00250 0.03940 0.04276 2.00762 A18 2.13938 -0.00492 -0.00085 -0.02692 -0.02962 2.10976 D1 -1.04086 0.00097 -0.00325 0.03536 0.03173 -1.00913 D2 1.09296 -0.00005 -0.00306 0.02170 0.01858 1.11154 D3 0.49655 0.00384 -0.00036 0.02755 0.02787 0.52442 D4 2.63037 0.00282 -0.00017 0.01389 0.01472 2.64509 D5 -2.85971 -0.00059 0.01257 -0.02798 -0.01581 -2.87552 D6 -0.72589 -0.00161 0.01276 -0.04164 -0.02896 -0.75485 D7 -1.01870 -0.00083 0.00125 -0.03924 -0.03916 -1.05786 D8 1.15799 -0.00188 0.00066 -0.04268 -0.04111 1.11688 D9 -2.60836 -0.00360 0.00127 -0.04076 -0.04132 -2.64968 D10 -0.43168 -0.00466 0.00068 -0.04420 -0.04326 -0.47494 D11 0.31789 -0.00037 0.01422 -0.06570 -0.05171 0.26619 D12 2.49458 -0.00143 0.01362 -0.06914 -0.05365 2.44093 D13 3.03655 -0.00148 0.00630 -0.02668 -0.01962 3.01693 D14 0.05035 0.00082 -0.00311 0.00690 0.00324 0.05359 D15 0.12525 -0.00152 -0.00744 0.00490 -0.00277 0.12248 D16 -2.86095 0.00078 -0.01686 0.03849 0.02008 -2.84087 Item Value Threshold Converged? Maximum Force 0.033874 0.000450 NO RMS Force 0.009531 0.000300 NO Maximum Displacement 0.340077 0.001800 NO RMS Displacement 0.097539 0.001200 NO Predicted change in Energy=-1.459742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:58 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 -1.001147 0.281861 0.043826 2 17 0 -1.054028 -1.958152 0.040922 3 17 0 -3.270314 0.462032 -0.030628 4 17 0 1.213156 0.221692 -0.455205 5 6 0 -1.018368 2.337013 0.761264 6 6 0 -0.931265 2.238757 -0.601003 7 1 0 0.008857 2.340354 -1.151526 8 1 0 -1.896590 2.224182 -1.129458 9 1 0 -1.972031 2.346259 1.273398 10 17 0 0.360969 2.827619 1.839767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.240639 0.000000 3 Cl 2.277526 3.282428 0.000000 4 Cl 2.270637 3.184021 4.509937 0.000000 5 C 2.176847 4.355297 3.035441 3.306672 0.000000 6 C 2.061584 4.247492 2.992194 2.947601 1.368580 7 H 2.585801 4.585718 3.941759 2.534546 2.171167 8 H 2.439472 4.423982 2.489923 3.759668 2.087781 9 H 2.591564 4.570524 2.633692 4.200865 1.082515 10 Cl 3.400242 5.304872 4.720233 3.575468 1.818361 6 7 8 9 10 6 C 0.000000 7 H 1.094179 0.000000 8 H 1.100604 1.909113 0.000000 9 H 2.146655 3.131167 2.407137 0.000000 10 Cl 2.823824 3.051105 3.778492 2.448545 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1686960 0.7488038 0.5291722 Leave Link 202 at Sat Feb 6 19:29:58 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 946.5295489022 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 19:29:58 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:58 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:29:59 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= -3411.03943166293 Leave Link 401 at Sat Feb 6 19:30:00 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.84618016200 DIIS: error= 9.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.84618016200 IErMin= 1 ErrMin= 9.50D-03 ErrMax= 9.50D-03 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.09D-03 MaxDP=6.73D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.85349575606 Delta-E= -0.007315594054 Rises=F Damp=F DIIS: error= 7.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.85349575606 IErMin= 2 ErrMin= 7.34D-03 ErrMax= 7.34D-03 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 1.73D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.34D-02 Coeff-Com: 0.117D+00 0.883D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D+00 0.892D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=2.65D-02 DE=-7.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.83078209872 Delta-E= 0.022713657341 Rises=F Damp=F DIIS: error= 3.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.85349575606 IErMin= 2 ErrMin= 7.34D-03 ErrMax= 3.44D-02 EMaxC= 1.00D-01 BMatC= 4.32D-02 BMatP= 2.33D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.871D+00 0.129D+00 Coeff: 0.000D+00 0.871D+00 0.129D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=1.40D-02 DE= 2.27D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.85219771563 Delta-E= -0.021415616911 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.85349575606 IErMin= 2 ErrMin= 7.34D-03 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 4.97D-03 BMatP= 2.33D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.597D+00 0.000D+00 0.403D+00 Coeff: 0.000D+00 0.597D+00 0.000D+00 0.403D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=5.67D-04 MaxDP=9.31D-03 DE=-2.14D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.85508818250 Delta-E= -0.002890466871 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.85508818250 IErMin= 5 ErrMin= 5.62D-04 ErrMax= 5.62D-04 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.33D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: -0.124D-02 0.963D-01 0.108D+00-0.210D+00 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-02 0.958D-01 0.107D+00-0.209D+00 0.101D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.34D-05 MaxDP=1.34D-03 DE=-2.89D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.85511708418 Delta-E= -0.000028901679 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.85511708418 IErMin= 6 ErrMin= 8.49D-05 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.969D-04-0.456D-01 0.525D-01-0.169D+00 0.455D+00 0.707D+00 Coeff: 0.969D-04-0.456D-01 0.525D-01-0.169D+00 0.455D+00 0.707D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=5.28D-04 DE=-2.89D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.85512148610 Delta-E= -0.000004401920 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.85512148610 IErMin= 6 ErrMin= 8.49D-05 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.161D-01-0.101D-01 0.243D-01-0.526D-01 0.200D+00 Coeff-Com: 0.855D+00 Coeff: 0.434D-04-0.161D-01-0.101D-01 0.243D-01-0.526D-01 0.200D+00 Coeff: 0.855D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.20D-04 DE=-4.40D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.85512257546 Delta-E= -0.000001089357 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.85512257546 IErMin= 8 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04 0.388D-02-0.112D-01 0.394D-01-0.123D+00-0.109D+00 Coeff-Com: 0.387D+00 0.813D+00 Coeff: 0.616D-04 0.388D-02-0.112D-01 0.394D-01-0.123D+00-0.109D+00 Coeff: 0.387D+00 0.813D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.29D-04 DE=-1.09D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.85512297101 Delta-E= -0.000000395550 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.85512297101 IErMin= 9 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04 0.648D-02-0.175D-02 0.103D-01-0.481D-01-0.112D+00 Coeff-Com: 0.277D-01 0.442D+00 0.676D+00 Coeff: 0.217D-04 0.648D-02-0.175D-02 0.103D-01-0.481D-01-0.112D+00 Coeff: 0.277D-01 0.442D+00 0.676D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=7.49D-05 DE=-3.96D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.85512304457 Delta-E= -0.000000073569 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.85512304457 IErMin= 9 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04 0.284D-02 0.823D-03-0.252D-02 0.816D-02-0.166D-01 Coeff-Com: -0.701D-01-0.307D-01 0.188D+00 0.921D+00 Coeff: -0.237D-04 0.284D-02 0.823D-03-0.252D-02 0.816D-02-0.166D-01 Coeff: -0.701D-01-0.307D-01 0.188D+00 0.921D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=5.93D-05 DE=-7.36D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.85512307749 Delta-E= -0.000000032917 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.85512307749 IErMin=11 ErrMin= 7.75D-06 ErrMax= 7.75D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04-0.853D-03 0.735D-04-0.117D-02 0.921D-02 0.231D-01 Coeff-Com: -0.150D-01-0.102D+00-0.126D+00 0.160D+00 0.105D+01 Coeff: -0.105D-04-0.853D-03 0.735D-04-0.117D-02 0.921D-02 0.231D-01 Coeff: -0.150D-01-0.102D+00-0.126D+00 0.160D+00 0.105D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.68D-05 DE=-3.29D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.85512308855 Delta-E= -0.000000011063 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.85512308855 IErMin=12 ErrMin= 4.47D-06 ErrMax= 4.47D-06 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.172D-02 0.170D-04-0.255D-03-0.307D-03 0.116D-01 Coeff-Com: 0.230D-01-0.513D-02-0.919D-01-0.333D+00 0.322D+00 0.108D+01 Coeff: 0.118D-04-0.172D-02 0.170D-04-0.255D-03-0.307D-03 0.116D-01 Coeff: 0.230D-01-0.513D-02-0.919D-01-0.333D+00 0.322D+00 0.108D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.58D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.85512309297 Delta-E= -0.000000004415 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.85512309297 IErMin=13 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-05-0.990D-04 0.202D-04-0.228D-04-0.192D-02-0.493D-02 Coeff-Com: 0.658D-02 0.283D-01 0.301D-01-0.108D+00-0.310D+00 0.204D+00 Coeff-Com: 0.116D+01 Coeff: 0.520D-05-0.990D-04 0.202D-04-0.228D-04-0.192D-02-0.493D-02 Coeff: 0.658D-02 0.283D-01 0.301D-01-0.108D+00-0.310D+00 0.204D+00 Coeff: 0.116D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=9.41D-07 MaxDP=2.17D-05 DE=-4.41D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.85512309404 Delta-E= -0.000000001070 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.85512309404 IErMin=14 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-06 0.262D-03-0.400D-04 0.166D-03-0.741D-03-0.317D-02 Coeff-Com: -0.156D-02 0.764D-02 0.225D-01 0.211D-01-0.157D+00-0.100D+00 Coeff-Com: 0.414D+00 0.796D+00 Coeff: -0.633D-06 0.262D-03-0.400D-04 0.166D-03-0.741D-03-0.317D-02 Coeff: -0.156D-02 0.764D-02 0.225D-01 0.211D-01-0.157D+00-0.100D+00 Coeff: 0.414D+00 0.796D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=4.84D-06 DE=-1.07D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.85512309412 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.85512309412 IErMin=15 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-06 0.514D-04-0.167D-04 0.655D-04-0.598D-04-0.201D-04 Coeff-Com: -0.565D-03-0.140D-02 0.779D-03 0.111D-01 0.554D-03-0.306D-01 Coeff-Com: -0.252D-01 0.156D+00 0.889D+00 Coeff: -0.435D-06 0.514D-04-0.167D-04 0.655D-04-0.598D-04-0.201D-04 Coeff: -0.565D-03-0.140D-02 0.779D-03 0.111D-01 0.554D-03-0.306D-01 Coeff: -0.252D-01 0.156D+00 0.889D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=7.91D-07 DE=-8.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.85512309414 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.85512309414 IErMin=16 ErrMin= 9.97D-08 ErrMax= 9.97D-08 EMaxC= 1.00D-01 BMatC= 6.20D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-08-0.440D-04 0.548D-05-0.253D-04 0.162D-03 0.719D-03 Coeff-Com: 0.168D-03-0.212D-02-0.482D-02-0.116D-02 0.362D-01 0.128D-01 Coeff-Com: -0.110D+00-0.124D+00 0.365D+00 0.826D+00 Coeff: -0.945D-08-0.440D-04 0.548D-05-0.253D-04 0.162D-03 0.719D-03 Coeff: 0.168D-03-0.212D-02-0.482D-02-0.116D-02 0.362D-01 0.128D-01 Coeff: -0.110D+00-0.124D+00 0.365D+00 0.826D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=6.48D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.85512309412 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3410.85512309414 IErMin=17 ErrMin= 6.22D-08 ErrMax= 6.22D-08 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 6.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-06-0.307D-04 0.896D-05-0.359D-04 0.585D-04 0.125D-03 Coeff-Com: 0.304D-03 0.399D-03-0.137D-02-0.478D-02 0.749D-02 0.160D-01 Coeff-Com: -0.169D-01-0.957D-01-0.268D+00 0.242D+00 0.112D+01 Coeff: 0.156D-06-0.307D-04 0.896D-05-0.359D-04 0.585D-04 0.125D-03 Coeff: 0.304D-03 0.399D-03-0.137D-02-0.478D-02 0.749D-02 0.160D-01 Coeff: -0.169D-01-0.957D-01-0.268D+00 0.242D+00 0.112D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=6.43D-07 DE= 2.46D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.85512309413 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -3410.85512309414 IErMin=18 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 9.83D-14 BMatP= 1.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-08 0.998D-05-0.196D-05 0.111D-04-0.380D-04-0.135D-03 Coeff-Com: -0.454D-04 0.353D-03 0.793D-03 0.551D-03-0.796D-02-0.305D-02 Coeff-Com: 0.262D-01 0.279D-01-0.103D+00-0.190D+00 0.334D-01 0.121D+01 Coeff: -0.292D-08 0.998D-05-0.196D-05 0.111D-04-0.380D-04-0.135D-03 Coeff: -0.454D-04 0.353D-03 0.793D-03 0.551D-03-0.796D-02-0.305D-02 Coeff: 0.262D-01 0.279D-01-0.103D+00-0.190D+00 0.334D-01 0.121D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=3.07D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3410.85512309412 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 6.25D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -3410.85512309414 IErMin=19 ErrMin= 6.25D-09 ErrMax= 6.25D-09 EMaxC= 1.00D-01 BMatC= 2.91D-15 BMatP= 9.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.88D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.04D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.04D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.84D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.999D-06 0.538D-05-0.119D-04-0.398D-04 0.478D-04-0.229D-03 Coeff-Com: 0.348D-03 0.425D-03-0.165D-02 0.218D-02 0.250D-01 0.156D-02 Coeff-Com: -0.898D-01-0.826D-01 0.114D+01 Coeff: 0.999D-06 0.538D-05-0.119D-04-0.398D-04 0.478D-04-0.229D-03 Coeff: 0.348D-03 0.425D-03-0.165D-02 0.218D-02 0.250D-01 0.156D-02 Coeff: -0.898D-01-0.826D-01 0.114D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=5.13D-08 DE= 6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.85512309 A.U. after 19 cycles Convg = 0.3212D-08 -V/T = 2.0037 KE= 3.398261318166D+03 PE=-1.002849046246D+04 EE= 2.272844472300D+03 Leave Link 502 at Sat Feb 6 19:30:29 2010, MaxMem= 33554432 cpu: 28.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:30:29 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 19:30:29 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 5.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.46197814D+00 1.16882883D+00-1.71309148D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.007929512 0.042211938 0.005685471 2 17 -0.003830556 -0.004488908 0.001162033 3 17 -0.003852264 -0.003189623 0.001029489 4 17 0.001447357 0.000158760 -0.000053661 5 6 -0.006840693 -0.034392141 0.002201282 6 6 -0.002885910 -0.023192431 -0.019420147 7 1 -0.009961631 0.006704382 0.006611694 8 1 0.011921680 0.008192999 0.000852748 9 1 0.002526989 0.005194289 0.000323316 10 17 0.003545518 0.002800736 0.001607776 ------------------------------------------------------------------- Cartesian Forces: Max 0.042211938 RMS 0.012320154 Leave Link 716 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027655034 RMS 0.006192160 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 = .61922D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.97D-02 DEPred=-1.46D-02 R= 1.35D+00 SS= 1.41D+00 RLast= 4.82D-01 DXNew= 8.4853D-01 1.4446D+00 Trust test= 1.35D+00 RLast= 4.82D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00939 0.01261 0.01464 0.01902 0.02975 Eigenvalues --- 0.03142 0.04950 0.06029 0.06565 0.08714 Eigenvalues --- 0.10062 0.11295 0.11299 0.11482 0.11684 Eigenvalues --- 0.16736 0.23621 0.24831 0.26850 0.29083 Eigenvalues --- 0.37168 0.40750 0.41475 0.473961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.46101172D-02 EMin= 9.38855337D-03 Quartic linear search produced a step of 0.86478. Iteration 1 RMS(Cart)= 0.06867145 RMS(Int)= 0.06858194 Iteration 2 RMS(Cart)= 0.05097490 RMS(Int)= 0.03300999 Iteration 3 RMS(Cart)= 0.04850095 RMS(Int)= 0.00691501 Iteration 4 RMS(Cart)= 0.00109241 RMS(Int)= 0.00685623 Iteration 5 RMS(Cart)= 0.00000375 RMS(Int)= 0.00685623 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00685623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23419 0.00458 0.00512 0.04989 0.05501 4.28920 R2 4.30390 0.00355 0.01334 0.03650 0.04984 4.35374 R3 4.29088 0.00142 -0.01175 0.02201 0.01026 4.30115 R4 4.11364 -0.02766 -0.30643 -0.36077 -0.66392 3.44972 R5 3.89583 -0.00762 -0.22439 -0.02217 -0.24681 3.64902 R6 2.58624 0.01173 0.04903 0.01682 0.06192 2.64816 R7 2.04566 -0.00203 -0.00129 -0.00727 -0.00855 2.03710 R8 3.43620 0.00440 0.02427 0.01977 0.04404 3.48024 R9 2.06770 -0.01126 -0.01686 -0.02911 -0.04597 2.02173 R10 2.07984 -0.01098 -0.01294 -0.02835 -0.04129 2.03854 A1 1.62635 -0.00525 0.00530 -0.03225 -0.02751 1.59884 A2 1.56704 0.00125 0.04075 -0.00635 0.03348 1.60052 A3 2.80557 -0.00581 -0.02925 -0.03759 -0.07108 2.73449 A4 2.82195 -0.00068 -0.02642 -0.00594 -0.03599 2.78596 A5 1.49894 0.00478 -0.00837 0.01963 0.00831 1.50725 A6 1.51923 0.00549 -0.00485 0.04780 0.04645 1.56568 A7 1.67616 -0.00004 -0.02091 -0.01214 -0.03278 1.64337 A8 1.49408 -0.00136 -0.05256 0.02487 -0.02736 1.46672 A9 1.74260 0.00295 0.00729 0.05951 0.06767 1.81027 A10 2.03108 -0.00224 0.00568 0.01312 0.02891 2.05999 A11 2.12656 0.00213 0.02401 -0.01154 0.00316 2.12973 A12 2.16696 -0.00278 -0.01065 -0.02515 -0.03954 2.12742 A13 1.96640 -0.00053 -0.01572 -0.00698 -0.03046 1.93594 A14 1.84901 0.00627 0.04407 0.09755 0.13028 1.97929 A15 1.67889 0.01026 0.03523 0.13929 0.16898 1.84787 A16 2.15177 -0.00051 -0.01403 -0.01294 -0.01844 2.13332 A17 2.00762 0.00318 0.03698 0.00072 0.04884 2.05646 A18 2.10976 -0.00364 -0.02561 -0.00623 -0.05604 2.05372 D1 -1.00913 -0.00016 0.02744 -0.05622 -0.02654 -1.03566 D2 1.11154 0.00009 0.01607 -0.01719 0.00164 1.11318 D3 0.52442 -0.00136 0.02410 -0.09118 -0.06597 0.45845 D4 2.64509 -0.00111 0.01273 -0.05214 -0.03779 2.60729 D5 -2.87552 0.00166 -0.01367 0.03767 0.02272 -2.85280 D6 -0.75485 0.00191 -0.02504 0.07670 0.05089 -0.70396 D7 -1.05786 -0.00263 -0.03386 -0.03983 -0.08162 -1.13948 D8 1.11688 -0.00021 -0.03555 0.04422 0.02091 1.13780 D9 -2.64968 -0.00251 -0.03573 -0.08152 -0.12740 -2.77708 D10 -0.47494 -0.00009 -0.03741 0.00253 -0.02487 -0.49981 D11 0.26619 -0.00219 -0.04471 0.02224 -0.03155 0.23463 D12 2.44093 0.00023 -0.04640 0.10629 0.07098 2.51191 D13 3.01693 -0.00642 -0.01697 -0.17489 -0.18608 2.83085 D14 0.05359 -0.00001 0.00280 -0.05837 -0.05825 -0.00466 D15 0.12248 -0.00020 -0.00240 0.05449 0.05052 0.17299 D16 -2.84087 0.00621 0.01737 0.17101 0.17835 -2.66252 Item Value Threshold Converged? Maximum Force 0.027655 0.000450 NO RMS Force 0.006192 0.000300 NO Maximum Displacement 0.422647 0.001800 NO RMS Displacement 0.146807 0.001200 NO Predicted change in Energy=-2.338934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.008030 0.408831 0.058466 2 17 0 -1.066226 -1.858376 0.148720 3 17 0 -3.308201 0.534082 0.096960 4 17 0 1.231985 0.402983 -0.345003 5 6 0 -1.020391 2.113357 0.711876 6 6 0 -0.933398 2.189510 -0.684694 7 1 0 -0.013661 2.401601 -1.188369 8 1 0 -1.849460 2.316077 -1.240137 9 1 0 -1.962974 2.181560 1.230474 10 17 0 0.369595 2.631991 1.803065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.269749 0.000000 3 Cl 2.303900 3.279174 0.000000 4 Cl 2.276068 3.261792 4.563529 0.000000 5 C 1.825516 4.011722 2.847158 3.019200 0.000000 6 C 1.930978 4.134925 2.998519 2.827712 1.401347 7 H 2.552352 4.587276 3.999211 2.501474 2.169682 8 H 2.456006 4.468606 2.662942 3.735839 2.130447 9 H 2.329826 4.277316 2.410119 3.981611 1.077989 10 Cl 3.143869 4.996182 4.564887 3.213470 1.841666 6 7 8 9 10 6 C 0.000000 7 H 1.069854 0.000000 8 H 1.078751 1.838519 0.000000 9 H 2.174387 3.114329 2.476873 0.000000 10 Cl 2.842978 3.024672 3.779561 2.443691 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1961107 0.8101962 0.5719516 Leave Link 202 at Sat Feb 6 19:30:35 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 971.7714236873 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 19:30:36 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 101 101 101 101 101 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:36 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:30:36 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= -3411.09633521857 Leave Link 401 at Sat Feb 6 19:30:38 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.82321656299 DIIS: error= 2.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.82321656299 IErMin= 1 ErrMin= 2.04D-02 ErrMax= 2.04D-02 EMaxC= 1.00D-01 BMatC= 5.66D-02 BMatP= 5.66D-02 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.70D-02 MaxDP=2.79D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.93986212120 Delta-E= 1.883354441781 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.33D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.82321656299 IErMin= 1 ErrMin= 2.04D-02 ErrMax= 2.33D-01 EMaxC= 1.00D+00 BMatC= 3.45D+00 BMatP= 5.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D+00 0.252D-01 Coeff: 0.975D+00 0.252D-01 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=6.16D-03 MaxDP=1.46D-01 DE= 1.88D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.84337439208 Delta-E= -1.903512270871 Rises=F Damp=F DIIS: error= 2.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.84337439208 IErMin= 1 ErrMin= 2.04D-02 ErrMax= 2.50D-02 EMaxC= 1.00D+00 BMatC= 3.86D-02 BMatP= 5.66D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D+00 0.707D-01 0.757D+00 Coeff: 0.172D+00 0.707D-01 0.757D+00 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=2.52D-03 MaxDP=2.98D-02 DE=-1.90D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.85686728373 Delta-E= -0.013492891650 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.85686728373 IErMin= 4 ErrMin= 1.24D-02 ErrMax= 1.24D-02 EMaxC= 1.00D+00 BMatC= 1.22D-02 BMatP= 3.86D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D-04 0.188D-01 0.436D+00 0.545D+00 Coeff: 0.520D-04 0.188D-01 0.436D+00 0.545D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=2.72D-02 DE=-1.35D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.86583633956 Delta-E= -0.008969055830 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.86583633956 IErMin= 5 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D+00 BMatC= 7.77D-04 BMatP= 1.22D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02-0.141D-02 0.152D+00 0.289D+00 0.565D+00 Coeff: -0.461D-02-0.141D-02 0.152D+00 0.289D+00 0.565D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.22D-04 MaxDP=7.53D-03 DE=-8.97D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.86661779323 Delta-E= -0.000781453674 Rises=F Damp=F DIIS: error= 7.93D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.86661779323 IErMin= 6 ErrMin= 7.93D-04 ErrMax= 7.93D-04 EMaxC= 1.00D+00 BMatC= 4.87D-05 BMatP= 7.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02-0.140D-02 0.638D-01 0.994D-01 0.208D+00 0.632D+00 Coeff: -0.226D-02-0.140D-02 0.638D-01 0.994D-01 0.208D+00 0.632D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.30D-05 MaxDP=9.79D-04 DE=-7.81D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.86665743235 Delta-E= -0.000039639125 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.86665743235 IErMin= 7 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D+00 BMatC= 4.45D-06 BMatP= 4.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-04 0.776D-04-0.894D-02-0.398D-01-0.850D-01 0.199D+00 Coeff-Com: 0.934D+00 Coeff: 0.929D-04 0.776D-04-0.894D-02-0.398D-01-0.850D-01 0.199D+00 Coeff: 0.934D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=8.10D-04 DE=-3.96D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.86666496671 Delta-E= -0.000007534359 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.86666496671 IErMin= 8 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D+00 BMatC= 1.31D-06 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03 0.124D-03-0.851D-02-0.116D-01-0.217D-01 0.145D-01 Coeff-Com: 0.165D+00 0.862D+00 Coeff: 0.144D-03 0.124D-03-0.851D-02-0.116D-01-0.217D-01 0.145D-01 Coeff: 0.165D+00 0.862D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=2.40D-04 DE=-7.53D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.86666634033 Delta-E= -0.000001373613 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.86666634033 IErMin= 9 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-04 0.335D-04-0.230D-02-0.173D-03-0.522D-03-0.312D-01 Coeff-Com: -0.698D-01 0.375D+00 0.729D+00 Coeff: 0.706D-04 0.335D-04-0.230D-02-0.173D-03-0.522D-03-0.312D-01 Coeff: -0.698D-01 0.375D+00 0.729D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=1.02D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.86666655678 Delta-E= -0.000000216456 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.86666655678 IErMin=10 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D+00 BMatC= 4.66D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05-0.147D-04 0.128D-02 0.226D-02 0.367D-02-0.192D-01 Coeff-Com: -0.623D-01-0.437D-02 0.293D+00 0.786D+00 Coeff: -0.123D-05-0.147D-04 0.128D-02 0.226D-02 0.367D-02-0.192D-01 Coeff: -0.623D-01-0.437D-02 0.293D+00 0.786D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=7.03D-05 DE=-2.16D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.86666662956 Delta-E= -0.000000072776 Rises=F Damp=F DIIS: error= 8.89D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.86666662956 IErMin=11 ErrMin= 8.89D-06 ErrMax= 8.89D-06 EMaxC= 1.00D+00 BMatC= 2.27D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04-0.650D-05 0.561D-03 0.389D-03 0.877D-03 0.235D-02 Coeff-Com: -0.544D-03-0.632D-01-0.555D-01 0.165D+00 0.950D+00 Coeff: -0.101D-04-0.650D-05 0.561D-03 0.389D-03 0.877D-03 0.235D-02 Coeff: -0.544D-03-0.632D-01-0.555D-01 0.165D+00 0.950D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=4.47D-05 DE=-7.28D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.86666664313 Delta-E= -0.000000013570 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.86666664313 IErMin=12 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D+00 BMatC= 1.47D-09 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-05 0.657D-06-0.679D-04-0.235D-03-0.107D-03 0.703D-02 Coeff-Com: 0.151D-01-0.313D-01-0.117D+00-0.153D+00 0.587D+00 0.692D+00 Coeff: -0.774D-05 0.657D-06-0.679D-04-0.235D-03-0.107D-03 0.703D-02 Coeff: 0.151D-01-0.313D-01-0.117D+00-0.153D+00 0.587D+00 0.692D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.63D-05 DE=-1.36D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.86666664828 Delta-E= -0.000000005150 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.86666664828 IErMin=13 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D+00 BMatC= 1.85D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-05 0.213D-05-0.194D-03-0.277D-03-0.660D-03 0.425D-03 Coeff-Com: 0.418D-02 0.132D-01-0.786D-02-0.750D-01-0.145D+00 0.706D-01 Coeff-Com: 0.114D+01 Coeff: 0.315D-05 0.213D-05-0.194D-03-0.277D-03-0.660D-03 0.425D-03 Coeff: 0.418D-02 0.132D-01-0.786D-02-0.750D-01-0.145D+00 0.706D-01 Coeff: 0.114D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=1.82D-05 DE=-5.15D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.86666664951 Delta-E= -0.000000001230 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.86666664951 IErMin=14 ErrMin= 7.41D-07 ErrMax= 7.41D-07 EMaxC= 1.00D+00 BMatC= 3.99D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-06-0.495D-07-0.359D-05 0.568D-04 0.137D-03-0.102D-02 Coeff-Com: -0.252D-02 0.399D-02 0.183D-01 0.206D-01-0.891D-01-0.105D+00 Coeff-Com: 0.609D-02 0.115D+01 Coeff: 0.949D-06-0.495D-07-0.359D-05 0.568D-04 0.137D-03-0.102D-02 Coeff: -0.252D-02 0.399D-02 0.183D-01 0.206D-01-0.891D-01-0.105D+00 Coeff: 0.609D-02 0.115D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=5.83D-06 DE=-1.23D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.86666664962 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.86666664962 IErMin=15 ErrMin= 8.93D-08 ErrMax= 8.93D-08 EMaxC= 1.00D+00 BMatC= 1.07D-12 BMatP= 3.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-07-0.691D-07 0.905D-05 0.305D-04 0.793D-04-0.257D-03 Coeff-Com: -0.851D-03 0.872D-04 0.513D-02 0.835D-02-0.102D-01-0.361D-01 Coeff-Com: -0.678D-01 0.337D+00 0.764D+00 Coeff: 0.648D-07-0.691D-07 0.905D-05 0.305D-04 0.793D-04-0.257D-03 Coeff: -0.851D-03 0.872D-04 0.513D-02 0.835D-02-0.102D-01-0.361D-01 Coeff: -0.678D-01 0.337D+00 0.764D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=4.59D-07 DE=-1.11D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.86666664961 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.86666664962 IErMin=16 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D+00 BMatC= 2.51D-13 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-07-0.231D-07 0.411D-05 0.558D-05 0.130D-04-0.936D-05 Coeff-Com: -0.937D-04-0.353D-03 0.473D-03 0.137D-02 0.533D-02-0.757D-02 Coeff-Com: -0.278D-01 0.277D-01 0.348D+00 0.653D+00 Coeff: -0.231D-07-0.231D-07 0.411D-05 0.558D-05 0.130D-04-0.936D-05 Coeff: -0.937D-04-0.353D-03 0.473D-03 0.137D-02 0.533D-02-0.757D-02 Coeff: -0.278D-01 0.277D-01 0.348D+00 0.653D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=9.66D-09 MaxDP=1.63D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.86666665 A.U. after 16 cycles Convg = 0.9659D-08 -V/T = 2.0037 KE= 3.398354894987D+03 PE=-1.007834959545D+04 EE= 2.297356610130D+03 Leave Link 502 at Sat Feb 6 19:31:04 2010, MaxMem= 33554432 cpu: 26.5 (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 19:31:04 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 19:31:04 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 19:31:11 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.46425273D+00 8.22647812D-01-5.48461579D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009538487 -0.013581964 -0.015692153 2 17 -0.001261244 -0.005495389 0.002079255 3 17 -0.001877571 -0.004534925 -0.002255845 4 17 0.003021419 -0.009218698 -0.002698166 5 6 -0.002795036 0.008586608 0.013043396 6 6 -0.010242156 -0.006221723 -0.000856182 7 1 0.004862614 0.004578779 0.000674422 8 1 -0.003449716 0.005083798 -0.000652033 9 1 0.001870090 0.013574660 0.001350398 10 17 0.000333114 0.007228855 0.005006909 ------------------------------------------------------------------- Cartesian Forces: Max 0.015692153 RMS 0.006915355 Leave Link 716 at Sat Feb 6 19:31:11 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 0.033425044 RMS 0.007529113 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 = .75291D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.15D-02 DEPred=-2.34D-02 R= 4.94D-01 Trust test= 4.94D-01 RLast= 8.37D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.01546 0.02141 0.02675 0.03051 Eigenvalues --- 0.03934 0.05648 0.06007 0.07386 0.09168 Eigenvalues --- 0.10348 0.11268 0.11299 0.11391 0.14391 Eigenvalues --- 0.16388 0.22715 0.24799 0.27133 0.29093 Eigenvalues --- 0.37107 0.40609 0.41136 0.474021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03490915D-02 EMin= 1.11919131D-02 Quartic linear search produced a step of -0.24385. Iteration 1 RMS(Cart)= 0.09201515 RMS(Int)= 0.00378404 Iteration 2 RMS(Cart)= 0.00307384 RMS(Int)= 0.00252795 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00252795 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00252795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28920 0.00560 -0.01341 0.05503 0.04161 4.33081 R2 4.35374 0.00159 -0.01215 0.03053 0.01838 4.37212 R3 4.30115 0.00348 -0.00250 0.02079 0.01828 4.31943 R4 3.44972 0.03343 0.16190 -0.00463 0.15604 3.60577 R5 3.64902 0.00230 0.06019 -0.09980 -0.03877 3.61025 R6 2.64816 0.00243 -0.01510 0.04360 0.02901 2.67717 R7 2.03710 -0.00013 0.00209 -0.00345 -0.00137 2.03574 R8 3.48024 0.00526 -0.01074 0.03042 0.01968 3.49993 R9 2.02173 0.00477 0.01121 -0.01288 -0.00167 2.02006 R10 2.03854 0.00386 0.01007 -0.01194 -0.00187 2.03668 A1 1.59884 -0.00610 0.00671 -0.03651 -0.02911 1.56973 A2 1.60052 -0.01143 -0.00816 -0.00664 -0.01445 1.58607 A3 2.73449 -0.00376 0.01733 -0.03287 -0.01363 2.72086 A4 2.78596 0.00641 0.00878 0.00538 0.01486 2.80082 A5 1.50725 0.00582 -0.00203 0.03191 0.03088 1.53813 A6 1.56568 0.00303 -0.01133 0.00680 -0.00500 1.56068 A7 1.64337 0.01310 0.00799 0.04452 0.05268 1.69605 A8 1.46672 0.01233 0.00667 0.00611 0.01298 1.47970 A9 1.81027 0.01085 -0.01650 0.12263 0.10357 1.91384 A10 2.05999 0.00740 -0.00705 0.06635 0.05419 2.11417 A11 2.12973 -0.00102 -0.00077 -0.02056 -0.01659 2.11314 A12 2.12742 0.00498 0.00964 -0.00756 0.00285 2.13027 A13 1.93594 -0.00743 0.00743 -0.03817 -0.03553 1.90041 A14 1.97929 -0.00404 -0.03177 0.06154 0.03418 2.01347 A15 1.84787 0.00005 -0.04121 0.08895 0.04931 1.89718 A16 2.13332 -0.00255 0.00450 -0.04228 -0.04370 2.08962 A17 2.05646 -0.00212 -0.01191 0.00929 -0.01120 2.04527 A18 2.05372 0.00203 0.01367 -0.02379 -0.01069 2.04303 D1 -1.03566 -0.00215 0.00647 -0.01742 -0.01480 -1.05047 D2 1.11318 0.00153 -0.00040 0.07279 0.07242 1.18560 D3 0.45845 -0.00315 0.01609 -0.02771 -0.01384 0.44461 D4 2.60729 0.00054 0.00922 0.06251 0.07338 2.68067 D5 -2.85280 -0.00141 -0.00554 -0.08575 -0.09322 -2.94602 D6 -0.70396 0.00228 -0.01241 0.00447 -0.00600 -0.70996 D7 -1.13948 -0.00176 0.01990 -0.10736 -0.08716 -1.22663 D8 1.13780 -0.00205 -0.00510 -0.02080 -0.02950 1.10830 D9 -2.77708 0.00649 0.03107 -0.02161 0.01139 -2.76570 D10 -0.49981 0.00620 0.00607 0.06495 0.06904 -0.43077 D11 0.23463 -0.00542 0.00769 -0.11345 -0.10382 0.13081 D12 2.51191 -0.00571 -0.01731 -0.02689 -0.04616 2.46575 D13 2.83085 -0.01017 0.04538 -0.22735 -0.18040 2.65045 D14 -0.00466 -0.00065 0.01420 -0.01041 0.00395 -0.00071 D15 0.17299 0.00054 -0.01232 -0.04974 -0.06048 0.11251 D16 -2.66252 0.01007 -0.04349 0.16720 0.12388 -2.53864 Item Value Threshold Converged? Maximum Force 0.033425 0.000450 NO RMS Force 0.007529 0.000300 NO Maximum Displacement 0.264025 0.001800 NO RMS Displacement 0.091631 0.001200 NO Predicted change in Energy=-7.802114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:11 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 -0.995438 0.370206 0.056670 2 17 0 -1.078067 -1.918312 0.146454 3 17 0 -3.306728 0.448498 -0.011650 4 17 0 1.226331 0.304035 -0.476234 5 6 0 -1.018630 2.142883 0.762278 6 6 0 -0.933772 2.143347 -0.651877 7 1 0 -0.015798 2.414635 -1.127721 8 1 0 -1.843306 2.328389 -1.199674 9 1 0 -1.955546 2.321276 1.263144 10 17 0 0.360192 2.766659 1.829965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.291768 0.000000 3 Cl 2.313625 3.254800 0.000000 4 Cl 2.285744 3.261414 4.559094 0.000000 5 C 1.908089 4.108050 2.950473 3.155175 0.000000 6 C 1.910464 4.141887 2.985518 2.842528 1.416699 7 H 2.557766 4.639652 3.992684 2.534157 2.156761 8 H 2.476240 4.520191 2.662142 3.747539 2.136296 9 H 2.486778 4.471138 2.637819 4.149583 1.077265 10 Cl 3.274950 5.181868 4.712931 3.483284 1.852081 6 7 8 9 10 6 C 0.000000 7 H 1.068972 0.000000 8 H 1.077763 1.830956 0.000000 9 H 2.177840 3.080190 2.465385 0.000000 10 Cl 2.867473 3.002199 3.771763 2.425343 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1706576 0.7667773 0.5473385 Leave Link 202 at Sat Feb 6 19:31:11 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 956.2481820717 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 19:31:11 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83146 NUsed= 87706 NTot= 87738 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:12 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 19:31:12 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= -3411.11495272887 Leave Link 401 at Sat Feb 6 19:31:13 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. 87603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553435. IEnd= 140104 IEndB= 140104 NGot= 33554432 MDV= 17954676 LenX= 17954676 LenY= 17943210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.86345471078 DIIS: error= 1.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.86345471078 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.08D-02 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 1.70D-02 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.46D-02 MaxDP=1.80D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.82328341016 Delta-E= 2.040171300619 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.86345471078 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 2.52D-01 EMaxC= 1.00D+00 BMatC= 3.63D+00 BMatP= 1.70D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.442D-02 Coeff: 0.100D+01-0.442D-02 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.68D-03 MaxDP=5.95D-02 DE= 2.04D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87132373903 Delta-E= -2.048040328868 Rises=F Damp=F DIIS: error= 5.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.87132373903 IErMin= 3 ErrMin= 5.19D-03 ErrMax= 5.19D-03 EMaxC= 1.00D+00 BMatC= 1.79D-03 BMatP= 1.70D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-01 0.155D-01 0.934D+00 Coeff: 0.503D-01 0.155D-01 0.934D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.63D-04 MaxDP=1.69D-02 DE=-2.05D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87152129331 Delta-E= -0.000197554287 Rises=F Damp=F DIIS: error= 3.86D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87152129331 IErMin= 4 ErrMin= 3.86D-03 ErrMax= 3.86D-03 EMaxC= 1.00D+00 BMatC= 1.02D-03 BMatP= 1.79D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.845D-02 0.539D+00 0.454D+00 Coeff: -0.160D-02 0.845D-02 0.539D+00 0.454D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=1.03D-02 DE=-1.98D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87256331253 Delta-E= -0.001042019211 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87256331253 IErMin= 5 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D+00 BMatC= 1.27D-04 BMatP= 1.02D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02-0.129D-03 0.170D+00 0.222D+00 0.610D+00 Coeff: -0.286D-02-0.129D-03 0.170D+00 0.222D+00 0.610D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.54D-05 MaxDP=1.20D-03 DE=-1.04D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87264155382 Delta-E= -0.000078241293 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87264155382 IErMin= 6 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D+00 BMatC= 8.09D-06 BMatP= 1.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02-0.523D-03 0.807D-01 0.966D-01 0.244D+00 0.581D+00 Coeff: -0.164D-02-0.523D-03 0.807D-01 0.966D-01 0.244D+00 0.581D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=7.80D-04 DE=-7.82D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87264842304 Delta-E= -0.000006869221 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87264842304 IErMin= 7 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D+00 BMatC= 1.44D-06 BMatP= 8.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-04-0.124D-03-0.865D-02-0.284D-01-0.143D+00 0.240D+00 Coeff-Com: 0.940D+00 Coeff: 0.481D-04-0.124D-03-0.865D-02-0.284D-01-0.143D+00 0.240D+00 Coeff: 0.940D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=3.23D-04 DE=-6.87D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87264975960 Delta-E= -0.000001336557 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87264975960 IErMin= 8 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D+00 BMatC= 1.18D-06 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03 0.176D-04-0.179D-01-0.223D-01-0.650D-01 0.690D-01 Coeff-Com: 0.477D+00 0.559D+00 Coeff: 0.145D-03 0.176D-04-0.179D-01-0.223D-01-0.650D-01 0.690D-01 Coeff: 0.477D+00 0.559D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.14D-04 DE=-1.34D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87265064880 Delta-E= -0.000000889206 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87265064880 IErMin= 9 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D+00 BMatC= 1.61D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-04 0.208D-04-0.647D-02-0.561D-02-0.800D-02-0.562D-02 Coeff-Com: 0.631D-01 0.155D+00 0.807D+00 Coeff: 0.786D-04 0.208D-04-0.647D-02-0.561D-02-0.800D-02-0.562D-02 Coeff: 0.631D-01 0.155D+00 0.807D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=3.96D-05 DE=-8.89D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87265068554 Delta-E= -0.000000036742 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87265068554 IErMin=10 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D+00 BMatC= 8.91D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-05 0.101D-05 0.182D-02 0.271D-02 0.836D-02-0.192D-01 Coeff-Com: -0.837D-01-0.558D-01 0.337D+00 0.808D+00 Coeff: 0.207D-05 0.101D-05 0.182D-02 0.271D-02 0.836D-02-0.192D-01 Coeff: -0.837D-01-0.558D-01 0.337D+00 0.808D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.28D-05 DE=-3.67D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87265070022 Delta-E= -0.000000014676 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87265070022 IErMin=11 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D+00 BMatC= 4.86D-10 BMatP= 8.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-05-0.132D-05 0.100D-02 0.982D-03 0.108D-02-0.238D-02 Coeff-Com: -0.210D-01-0.226D-01-0.764D-02 0.173D+00 0.877D+00 Coeff: -0.662D-05-0.132D-05 0.100D-02 0.982D-03 0.108D-02-0.238D-02 Coeff: -0.210D-01-0.226D-01-0.764D-02 0.173D+00 0.877D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=8.74D-06 DE=-1.47D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87265070168 Delta-E= -0.000000001460 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87265070168 IErMin=12 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D+00 BMatC= 2.56D-10 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-05-0.620D-06 0.572D-04-0.781D-04-0.110D-02 0.400D-02 Coeff-Com: 0.978D-02 0.167D-03-0.916D-01-0.131D+00 0.501D+00 0.709D+00 Coeff: -0.579D-05-0.620D-06 0.572D-04-0.781D-04-0.110D-02 0.400D-02 Coeff: 0.978D-02 0.167D-03-0.916D-01-0.131D+00 0.501D+00 0.709D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=6.03D-06 DE=-1.46D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87265070235 Delta-E= -0.000000000674 Rises=F Damp=F DIIS: error= 9.28D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87265070235 IErMin=13 ErrMin= 9.28D-07 ErrMax= 9.28D-07 EMaxC= 1.00D+00 BMatC= 1.48D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-05 0.637D-07-0.222D-03-0.234D-03-0.361D-03 0.670D-03 Coeff-Com: 0.621D-02 0.425D-02-0.356D-03-0.542D-01-0.157D+00 0.471D-01 Coeff-Com: 0.115D+01 Coeff: 0.117D-05 0.637D-07-0.222D-03-0.234D-03-0.361D-03 0.670D-03 Coeff: 0.621D-02 0.425D-02-0.356D-03-0.542D-01-0.157D+00 0.471D-01 Coeff: 0.115D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=4.85D-06 DE=-6.74D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87265070254 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87265070254 IErMin=14 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D+00 BMatC= 5.38D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-05 0.262D-07-0.822D-04-0.794D-04 0.772D-05-0.441D-03 Coeff-Com: 0.485D-03 0.165D-02 0.150D-01 0.580D-02-0.146D+00-0.104D+00 Coeff-Com: 0.391D+00 0.837D+00 Coeff: 0.163D-05 0.262D-07-0.822D-04-0.794D-04 0.772D-05-0.441D-03 Coeff: 0.485D-03 0.165D-02 0.150D-01 0.580D-02-0.146D+00-0.104D+00 Coeff: 0.391D+00 0.837D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.01D-06 DE=-1.86D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87265070257 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87265070257 IErMin=15 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D+00 BMatC= 2.01D-12 BMatP= 5.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-09 0.392D-07 0.658D-04 0.848D-04 0.272D-03-0.497D-03 Coeff-Com: -0.295D-02-0.126D-02 0.634D-02 0.271D-01 0.123D-02-0.631D-01 Coeff-Com: -0.319D+00 0.386D+00 0.966D+00 Coeff: 0.273D-09 0.392D-07 0.658D-04 0.848D-04 0.272D-03-0.497D-03 Coeff: -0.295D-02-0.126D-02 0.634D-02 0.271D-01 0.123D-02-0.631D-01 Coeff: -0.319D+00 0.386D+00 0.966D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=1.38D-06 DE=-3.18D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87265070258 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.87265070258 IErMin=16 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D+00 BMatC= 5.50D-14 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-06 0.160D-07 0.163D-04 0.160D-04 0.294D-04-0.402D-04 Coeff-Com: -0.379D-03-0.273D-03-0.344D-03 0.308D-02 0.136D-01 0.165D-03 Coeff-Com: -0.687D-01-0.508D-01 0.120D+00 0.984D+00 Coeff: -0.115D-06 0.160D-07 0.163D-04 0.160D-04 0.294D-04-0.402D-04 Coeff: -0.379D-03-0.273D-03-0.344D-03 0.308D-02 0.136D-01 0.165D-03 Coeff: -0.687D-01-0.508D-01 0.120D+00 0.984D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.07D-07 DE=-1.18D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.87265070257 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 8.20D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3410.87265070258 IErMin=17 ErrMin= 8.20D-09 ErrMax= 8.20D-09 EMaxC= 1.00D+00 BMatC= 7.12D-15 BMatP= 5.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-07-0.121D-08-0.101D-05-0.213D-05-0.670D-05 0.234D-04 Coeff-Com: 0.863D-04 0.568D-05-0.460D-03-0.876D-03 0.172D-02 0.342D-02 Coeff-Com: 0.783D-02-0.283D-01-0.382D-01 0.166D+00 0.889D+00 Coeff: -0.176D-07-0.121D-08-0.101D-05-0.213D-05-0.670D-05 0.234D-04 Coeff: 0.863D-04 0.568D-05-0.460D-03-0.876D-03 0.172D-02 0.342D-02 Coeff: 0.783D-02-0.283D-01-0.382D-01 0.166D+00 0.889D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=3.22D-08 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87265070 A.U. after 17 cycles Convg = 0.2046D-08 -V/T = 2.0037 KE= 3.398161014381D+03 PE=-1.004701774311D+04 EE= 2.281735895954D+03 Leave Link 502 at Sat Feb 6 19:31:41 2010, MaxMem= 33554432 cpu: 27.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:31:42 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 19:31:42 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 19:31:47 2010, MaxMem= 33554432 cpu: 5.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.46026944D+00 9.71239372D-01-3.67100711D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004994771 0.004055587 -0.003744255 2 17 -0.000386514 -0.001486793 0.002072409 3 17 0.004282056 0.000173086 0.000603864 4 17 -0.000802483 -0.004137249 0.001851501 5 6 -0.004401038 -0.005054803 -0.006952502 6 6 -0.005743353 0.004175444 0.009205715 7 1 0.005914554 0.000585237 -0.001986671 8 1 -0.004174142 0.001520176 -0.000954075 9 1 -0.000380041 0.000946441 0.000867680 10 17 0.000696191 -0.000777127 -0.000963665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009205715 RMS 0.003624632 Leave Link 716 at Sat Feb 6 19:31:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007009900 RMS 0.002915358 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 = .29154D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.98D-03 DEPred=-7.80D-03 R= 7.67D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 1.4270D+00 1.1751D+00 Trust test= 7.67D-01 RLast= 3.92D-01 DXMaxT set to 1.18D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01090 0.01568 0.02253 0.02641 0.03155 Eigenvalues --- 0.03876 0.05469 0.05851 0.07506 0.09227 Eigenvalues --- 0.09961 0.11186 0.11281 0.11425 0.15998 Eigenvalues --- 0.17872 0.22846 0.24119 0.25341 0.29152 Eigenvalues --- 0.37143 0.40683 0.41048 0.474041000.00000 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=-1.91431008D-03 EMin= 1.09007022D-02 Quartic linear search produced a step of -0.07020. Iteration 1 RMS(Cart)= 0.03731262 RMS(Int)= 0.00109357 Iteration 2 RMS(Cart)= 0.00094882 RMS(Int)= 0.00046002 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00046002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33081 0.00158 -0.00292 0.01327 0.01035 4.34117 R2 4.37212 -0.00429 -0.00129 -0.03588 -0.03717 4.33495 R3 4.31943 -0.00109 -0.00128 -0.00969 -0.01097 4.30846 R4 3.60577 -0.00357 -0.01095 0.01548 0.00466 3.61042 R5 3.61025 0.00473 0.00272 0.05177 0.05440 3.66465 R6 2.67717 -0.00658 -0.00204 -0.00884 -0.01092 2.66625 R7 2.03574 0.00089 0.00010 0.00302 0.00312 2.03885 R8 3.49993 -0.00030 -0.00138 0.00278 0.00140 3.50133 R9 2.02006 0.00612 0.00012 0.01524 0.01535 2.03542 R10 2.03668 0.00426 0.00013 0.01178 0.01191 2.04859 A1 1.56973 0.00051 0.00204 -0.00797 -0.00579 1.56394 A2 1.58607 -0.00476 0.00101 -0.01155 -0.01135 1.57472 A3 2.72086 -0.00391 0.00096 -0.01458 -0.01360 2.70726 A4 2.80082 0.00593 -0.00104 0.02247 0.02059 2.82142 A5 1.53813 -0.00154 -0.00217 -0.01152 -0.01397 1.52416 A6 1.56068 -0.00080 0.00035 -0.01004 -0.00919 1.55149 A7 1.69605 0.00549 -0.00370 0.01110 0.00751 1.70356 A8 1.47970 0.00701 -0.00091 0.05127 0.04940 1.52910 A9 1.91384 0.00119 -0.00727 0.01590 0.00894 1.92278 A10 2.11417 -0.00397 -0.00380 -0.00687 -0.01068 2.10350 A11 2.11314 -0.00082 0.00116 0.00197 0.00379 2.11693 A12 2.13027 -0.00121 -0.00020 -0.00576 -0.00698 2.12329 A13 1.90041 0.00121 0.00249 -0.00971 -0.00677 1.89364 A14 2.01347 -0.00194 -0.00240 -0.01386 -0.01627 1.99720 A15 1.89718 0.00254 -0.00346 0.00264 -0.00096 1.89622 A16 2.08962 0.00121 0.00307 0.00082 0.00480 2.09443 A17 2.04527 -0.00123 0.00079 -0.00432 -0.00406 2.04121 A18 2.04303 0.00040 0.00075 0.01088 0.01196 2.05499 D1 -1.05047 0.00042 0.00104 0.04585 0.04607 -1.00440 D2 1.18560 -0.00022 -0.00508 0.04164 0.03545 1.22105 D3 0.44461 -0.00101 0.00097 0.00337 0.00460 0.44921 D4 2.68067 -0.00165 -0.00515 -0.00083 -0.00602 2.67465 D5 -2.94602 0.00310 0.00654 0.06219 0.06896 -2.87706 D6 -0.70996 0.00246 0.00042 0.05799 0.05834 -0.65162 D7 -1.22663 -0.00160 0.00612 -0.05933 -0.05402 -1.28065 D8 1.10830 -0.00032 0.00207 -0.05385 -0.05268 1.05562 D9 -2.76570 -0.00027 -0.00080 -0.00490 -0.00562 -2.77132 D10 -0.43077 0.00100 -0.00485 0.00057 -0.00429 -0.43505 D11 0.13081 -0.00005 0.00729 0.03830 0.04574 0.17656 D12 2.46575 0.00123 0.00324 0.04378 0.04708 2.51283 D13 2.65045 -0.00035 0.01266 -0.00802 0.00459 2.65503 D14 -0.00071 -0.00125 -0.00028 -0.02702 -0.02711 -0.02782 D15 0.11251 0.00090 0.00425 0.02175 0.02604 0.13855 D16 -2.53864 0.00000 -0.00870 0.00274 -0.00566 -2.54431 Item Value Threshold Converged? Maximum Force 0.007010 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.145231 0.001800 NO RMS Displacement 0.037266 0.001200 NO Predicted change in Energy=-1.017048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.985889 0.364835 0.032520 2 17 0 -1.083287 -1.927802 0.140547 3 17 0 -3.278269 0.445147 0.004807 4 17 0 1.250238 0.258445 -0.399381 5 6 0 -1.021570 2.136635 0.746429 6 6 0 -0.951536 2.175039 -0.662227 7 1 0 -0.030043 2.448198 -1.148409 8 1 0 -1.877285 2.359284 -1.195376 9 1 0 -1.951072 2.309580 1.266210 10 17 0 0.367952 2.752256 1.806237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.297246 0.000000 3 Cl 2.293954 3.235315 0.000000 4 Cl 2.279939 3.242922 4.550341 0.000000 5 C 1.910553 4.109812 2.916132 3.162529 0.000000 6 C 1.939251 4.182716 2.975088 2.930910 1.410919 7 H 2.578495 4.681891 3.986614 2.644840 2.161158 8 H 2.506021 4.560069 2.658405 3.850783 2.133641 9 H 2.497119 4.469404 2.613178 4.150871 1.078914 10 Cl 3.267833 5.175283 4.675770 3.444165 1.852823 6 7 8 9 10 6 C 0.000000 7 H 1.077096 0.000000 8 H 1.084068 1.849976 0.000000 9 H 2.176245 3.088681 2.463193 0.000000 10 Cl 2.857891 2.996795 3.768978 2.421872 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1768818 0.7743460 0.5480042 Leave Link 202 at Sat Feb 6 19:31:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 957.2813856272 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 19:31:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83146 NUsed= 87706 NTot= 87738 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:47 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3411.11200720143 Leave Link 401 at Sat Feb 6 19:31:49 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. 87603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553435. IEnd= 140104 IEndB= 140104 NGot= 33554432 MDV= 17954676 LenX= 17954676 LenY= 17943210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87199552734 DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87199552734 IErMin= 1 ErrMin= 3.02D-03 ErrMax= 3.02D-03 EMaxC= 1.00D-01 BMatC= 2.95D-03 BMatP= 2.95D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 GapD= 0.125 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.06D-03 MaxDP=1.69D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87347886744 Delta-E= -0.001483340092 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87347886744 IErMin= 2 ErrMin= 6.04D-04 ErrMax= 6.04D-04 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 2.95D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: 0.754D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.750D-02 0.993D+00 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.73D-03 DE=-1.48D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87345953395 Delta-E= 0.000019333483 Rises=F Damp=F DIIS: error= 6.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87347886744 IErMin= 2 ErrMin= 6.04D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 7.43D-05 BMatP= 3.76D-05 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.769D-02 0.593D+00 0.415D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.213D-02 0.582D+00 0.420D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.81D-03 DE= 1.93D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87351997223 Delta-E= -0.000060438282 Rises=F Damp=F DIIS: error= 8.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87351997223 IErMin= 2 ErrMin= 6.04D-04 ErrMax= 8.99D-04 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 3.76D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03 Coeff-Com: -0.657D-02 0.466D+00 0.362D+00 0.179D+00 Coeff-En: 0.000D+00 0.000D+00 0.115D+00 0.885D+00 Coeff: -0.651D-02 0.462D+00 0.360D+00 0.185D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.42D-05 MaxDP=6.30D-04 DE=-6.04D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87353588612 Delta-E= -0.000015913882 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87353588612 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.122D-02 0.334D-01 0.652D-01 0.175D+00 0.728D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.907D-01 0.909D+00 Coeff: -0.122D-02 0.334D-01 0.650D-01 0.175D+00 0.728D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=1.96D-04 DE=-1.59D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87353713758 Delta-E= -0.000001251467 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87353713758 IErMin= 6 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.447D-01-0.157D-01 0.906D-01 0.377D+00 0.593D+00 Coeff: 0.194D-03-0.447D-01-0.157D-01 0.906D-01 0.377D+00 0.593D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=1.14D-04 DE=-1.25D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87353748526 Delta-E= -0.000000347673 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87353748526 IErMin= 7 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.166D-01-0.141D-01 0.186D-01-0.872D-02 0.141D+00 Coeff-Com: 0.880D+00 Coeff: 0.232D-03-0.166D-01-0.141D-01 0.186D-01-0.872D-02 0.141D+00 Coeff: 0.880D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=5.65D-06 MaxDP=1.02D-04 DE=-3.48D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87353758944 Delta-E= -0.000000104189 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87353758944 IErMin= 8 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-05 0.889D-02 0.634D-03-0.311D-01-0.113D+00-0.146D+00 Coeff-Com: 0.303D+00 0.978D+00 Coeff: 0.853D-05 0.889D-02 0.634D-03-0.311D-01-0.113D+00-0.146D+00 Coeff: 0.303D+00 0.978D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=9.48D-05 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87353763803 Delta-E= -0.000000048582 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87353763803 IErMin= 9 ErrMin= 5.97D-06 ErrMax= 5.97D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 8.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-04 0.882D-02 0.419D-02-0.243D-01-0.526D-01-0.114D+00 Coeff-Com: -0.101D+00 0.552D+00 0.726D+00 Coeff: -0.540D-04 0.882D-02 0.419D-02-0.243D-01-0.526D-01-0.114D+00 Coeff: -0.101D+00 0.552D+00 0.726D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.64D-05 DE=-4.86D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87353764938 Delta-E= -0.000000011351 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87353764938 IErMin=10 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04 0.226D-02 0.184D-02-0.279D-02-0.218D-02-0.187D-01 Coeff-Com: -0.123D+00 0.273D-01 0.323D+00 0.792D+00 Coeff: -0.275D-04 0.226D-02 0.184D-02-0.279D-02-0.218D-02-0.187D-01 Coeff: -0.123D+00 0.273D-01 0.323D+00 0.792D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.08D-05 DE=-1.14D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87353765140 Delta-E= -0.000000002025 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87353765140 IErMin=11 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 7.72D-11 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-05-0.950D-03-0.641D-04 0.466D-02 0.104D-01 0.187D-01 Coeff-Com: -0.343D-01-0.116D+00-0.136D-01 0.375D+00 0.756D+00 Coeff: -0.126D-05-0.950D-03-0.641D-04 0.466D-02 0.104D-01 0.187D-01 Coeff: -0.343D-01-0.116D+00-0.136D-01 0.375D+00 0.756D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=6.61D-06 DE=-2.03D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87353765165 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87353765165 IErMin=12 ErrMin= 5.05D-07 ErrMax= 5.05D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 7.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-05-0.713D-03-0.205D-03 0.219D-02 0.534D-02 0.113D-01 Coeff-Com: -0.245D-02-0.577D-01-0.428D-01 0.893D-01 0.354D+00 0.642D+00 Coeff: 0.240D-05-0.713D-03-0.205D-03 0.219D-02 0.534D-02 0.113D-01 Coeff: -0.245D-02-0.577D-01-0.428D-01 0.893D-01 0.354D+00 0.642D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=1.36D-06 DE=-2.46D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87353765169 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87353765169 IErMin=13 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-05-0.603D-04-0.368D-04-0.217D-03-0.270D-03 0.561D-03 Coeff-Com: 0.615D-02 0.317D-02-0.154D-01-0.408D-01-0.278D-01 0.202D+00 Coeff-Com: 0.872D+00 Coeff: 0.106D-05-0.603D-04-0.368D-04-0.217D-03-0.270D-03 0.561D-03 Coeff: 0.615D-02 0.317D-02-0.154D-01-0.408D-01-0.278D-01 0.202D+00 Coeff: 0.872D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=5.02D-07 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87353765169 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3410.87353765169 IErMin=14 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 3.73D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-06 0.699D-04 0.164D-04-0.376D-03-0.871D-03-0.128D-02 Coeff-Com: 0.283D-02 0.103D-01-0.112D-02-0.307D-01-0.665D-01-0.569D-02 Coeff-Com: 0.412D+00 0.682D+00 Coeff: 0.143D-06 0.699D-04 0.164D-04-0.376D-03-0.871D-03-0.128D-02 Coeff: 0.283D-02 0.103D-01-0.112D-02-0.307D-01-0.665D-01-0.569D-02 Coeff: 0.412D+00 0.682D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.22D-07 DE= 4.55D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87353765169 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3410.87353765169 IErMin=15 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 4.26D-14 BMatP= 3.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-06 0.307D-04 0.122D-04-0.121D-04-0.150D-03-0.424D-03 Coeff-Com: -0.852D-03 0.149D-02 0.318D-02 0.309D-02-0.562D-02-0.504D-01 Coeff-Com: -0.115D+00 0.147D+00 0.102D+01 Coeff: -0.209D-06 0.307D-04 0.122D-04-0.121D-04-0.150D-03-0.424D-03 Coeff: -0.852D-03 0.149D-02 0.318D-02 0.309D-02-0.562D-02-0.504D-01 Coeff: -0.115D+00 0.147D+00 0.102D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.04D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87353765169 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=13 EnMin= -3410.87353765169 IErMin=16 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 9.47D-15 BMatP= 4.26D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.68D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.163D-04-0.473D-05 0.467D-04 0.189D-03 0.252D-03-0.307D-03 Coeff-Com: -0.190D-02-0.150D-03 0.398D-02 0.120D-01 0.884D-02-0.445D-01 Coeff-Com: -0.129D+00-0.206D+00 0.136D+01 Coeff: -0.163D-04-0.473D-05 0.467D-04 0.189D-03 0.252D-03-0.307D-03 Coeff: -0.190D-02-0.150D-03 0.398D-02 0.120D-01 0.884D-02-0.445D-01 Coeff: -0.129D+00-0.206D+00 0.136D+01 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=1.35D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87353765 A.U. after 16 cycles Convg = 0.6264D-08 -V/T = 2.0037 KE= 3.398141909227D+03 PE=-1.004916883983D+04 EE= 2.282872007328D+03 Leave Link 502 at Sat Feb 6 19:32:15 2010, MaxMem= 33554432 cpu: 26.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:32:16 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 19:32:16 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:22 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.39145381D+00 1.01909166D+00-4.34632105D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004570155 0.007918577 -0.002443542 2 17 -0.000530365 -0.000615152 0.001625527 3 17 -0.000079407 -0.000319309 -0.000451051 4 17 -0.002008218 -0.000172752 -0.000442574 5 6 -0.003289866 -0.004047000 -0.002410511 6 6 -0.002420513 -0.002705674 0.003925690 7 1 0.001663744 -0.000689078 0.000216846 8 1 0.000539398 0.000423561 0.000434678 9 1 0.000658027 0.000209704 -0.000236453 10 17 0.000897045 -0.000002877 -0.000218610 ------------------------------------------------------------------- Cartesian Forces: Max 0.007918577 RMS 0.002340731 Leave Link 716 at Sat Feb 6 19:32:22 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 0.003618900 RMS 0.001342643 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 = .13426D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.87D-04 DEPred=-1.02D-03 R= 8.72D-01 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.9763D+00 5.4092D-01 Trust test= 8.72D-01 RLast= 1.80D-01 DXMaxT set to 1.18D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01040 0.01545 0.02488 0.02624 0.03206 Eigenvalues --- 0.03844 0.05821 0.06627 0.07826 0.09240 Eigenvalues --- 0.09800 0.10418 0.11316 0.11948 0.15241 Eigenvalues --- 0.17896 0.19992 0.23805 0.27708 0.29171 Eigenvalues --- 0.37190 0.38462 0.40906 0.473581000.00000 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=-7.98177356D-04 EMin= 1.04001675D-02 Quartic linear search produced a step of -0.06652. Iteration 1 RMS(Cart)= 0.02855019 RMS(Int)= 0.00066149 Iteration 2 RMS(Cart)= 0.00055789 RMS(Int)= 0.00029983 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00029983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34117 0.00071 -0.00069 0.02029 0.01960 4.36077 R2 4.33495 0.00007 0.00247 -0.01193 -0.00945 4.32549 R3 4.30846 -0.00188 0.00073 -0.01679 -0.01606 4.29240 R4 3.61042 -0.00362 -0.00031 -0.04407 -0.04436 3.56606 R5 3.66465 -0.00360 -0.00362 -0.03737 -0.04098 3.62368 R6 2.66625 -0.00246 0.00073 -0.00501 -0.00433 2.66192 R7 2.03885 -0.00065 -0.00021 -0.00070 -0.00091 2.03795 R8 3.50133 0.00055 -0.00009 0.00785 0.00775 3.50908 R9 2.03542 0.00115 -0.00102 0.00788 0.00686 2.04228 R10 2.04859 -0.00061 -0.00079 0.00310 0.00231 2.05090 A1 1.56394 -0.00050 0.00039 -0.01058 -0.00961 1.55432 A2 1.57472 0.00023 0.00076 -0.00511 -0.00416 1.57055 A3 2.70726 -0.00340 0.00090 -0.02914 -0.02793 2.67933 A4 2.82142 0.00335 -0.00137 0.01946 0.01751 2.83893 A5 1.52416 0.00031 0.00093 0.01039 0.01146 1.53562 A6 1.55149 0.00052 0.00061 -0.01036 -0.00936 1.54213 A7 1.70356 0.00117 -0.00050 0.02830 0.02811 1.73167 A8 1.52910 -0.00010 -0.00329 0.01419 0.01062 1.53973 A9 1.92278 0.00140 -0.00060 0.02907 0.02852 1.95131 A10 2.10350 -0.00152 0.00071 0.00087 0.00144 2.10493 A11 2.11693 0.00091 -0.00025 0.00064 0.00091 2.11784 A12 2.12329 -0.00114 0.00046 -0.01124 -0.01141 2.11188 A13 1.89364 0.00028 0.00045 -0.00705 -0.00690 1.88674 A14 1.99720 -0.00156 0.00108 -0.00842 -0.00731 1.98988 A15 1.89622 0.00125 0.00006 0.02126 0.02123 1.91745 A16 2.09443 0.00019 -0.00032 -0.00550 -0.00534 2.08909 A17 2.04121 -0.00047 0.00027 -0.00356 -0.00379 2.03742 A18 2.05499 0.00038 -0.00080 0.00350 0.00262 2.05761 D1 -1.00440 -0.00027 -0.00306 0.01456 0.01077 -0.99363 D2 1.22105 0.00019 -0.00236 0.03472 0.03176 1.25281 D3 0.44921 0.00024 -0.00031 0.02058 0.02017 0.46938 D4 2.67465 0.00070 0.00040 0.04075 0.04116 2.71582 D5 -2.87706 -0.00076 -0.00459 -0.01403 -0.01851 -2.89558 D6 -0.65162 -0.00030 -0.00388 0.00613 0.00249 -0.64913 D7 -1.28065 -0.00039 0.00359 -0.04954 -0.04646 -1.32711 D8 1.05562 -0.00006 0.00350 -0.03189 -0.02887 1.02675 D9 -2.77132 0.00049 0.00037 0.02065 0.02108 -2.75025 D10 -0.43505 0.00081 0.00029 0.03830 0.03867 -0.39639 D11 0.17656 -0.00125 -0.00304 -0.03028 -0.03339 0.14317 D12 2.51283 -0.00092 -0.00313 -0.01263 -0.01580 2.49703 D13 2.65503 0.00048 -0.00031 -0.02253 -0.02267 2.63236 D14 -0.02782 0.00015 0.00180 -0.01053 -0.00857 -0.03640 D15 0.13855 0.00028 -0.00173 0.01325 0.01153 0.15008 D16 -2.54431 -0.00005 0.00038 0.02525 0.02563 -2.51868 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.001343 0.000300 NO Maximum Displacement 0.115456 0.001800 NO RMS Displacement 0.028641 0.001200 NO Predicted change in Energy=-4.127291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:22 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 -0.976990 0.379145 0.035659 2 17 0 -1.081251 -1.921118 0.187424 3 17 0 -3.263314 0.438882 -0.056290 4 17 0 1.239223 0.246482 -0.444168 5 6 0 -1.026769 2.123249 0.754467 6 6 0 -0.957604 2.169175 -0.651713 7 1 0 -0.030400 2.445272 -1.133410 8 1 0 -1.883944 2.371442 -1.179764 9 1 0 -1.950373 2.314795 1.277234 10 17 0 0.370660 2.754292 1.801918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307621 0.000000 3 Cl 2.288952 3.223414 0.000000 4 Cl 2.271438 3.237591 4.523307 0.000000 5 C 1.887078 4.084289 2.914885 3.177058 0.000000 6 C 1.917567 4.177312 2.943593 2.926751 1.408629 7 H 2.555707 4.681266 3.954431 2.630908 2.158826 8 H 2.503810 4.575979 2.626717 3.848470 2.130164 9 H 2.497144 4.459375 2.649745 4.173088 1.078434 10 Cl 3.252254 5.155007 4.692529 3.476840 1.856926 6 7 8 9 10 6 C 0.000000 7 H 1.080727 0.000000 8 H 1.085290 1.855593 0.000000 9 H 2.174312 3.084563 2.458549 0.000000 10 Cl 2.850781 2.978673 3.757691 2.419845 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767428 0.7742870 0.5521488 Leave Link 202 at Sat Feb 6 19:32:22 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 959.2927685973 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 19:32:22 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:23 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:23 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= -3411.11670219596 Leave Link 401 at Sat Feb 6 19:32:25 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87313635942 DIIS: error= 2.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87313635942 IErMin= 1 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 GapD= 0.122 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.78D-04 MaxDP=1.64D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87382160149 Delta-E= -0.000685242067 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87382160149 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 1.75D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.75D-02 Coeff-Com: 0.125D+00 0.875D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.123D+00 0.877D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=5.18D-04 MaxDP=1.10D-02 DE=-6.85D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87196974886 Delta-E= 0.001851852629 Rises=F Damp=F DIIS: error= 9.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87382160149 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 9.18D-03 EMaxC= 1.00D-01 BMatC= 3.66D-03 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.45D-02 WtEn= 9.05D-01 Coeff-Com: 0.985D-02 0.814D+00 0.177D+00 Coeff-En: 0.000D+00 0.867D+00 0.133D+00 Coeff: 0.931D-03 0.862D+00 0.137D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.11D-04 MaxDP=4.77D-03 DE= 1.85D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87380851077 Delta-E= -0.001838761908 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87382160149 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 2.06D-03 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.675D-02 0.519D+00-0.876D-02 0.496D+00 Coeff-En: 0.000D+00 0.515D+00 0.000D+00 0.485D+00 Coeff: -0.122D-02 0.516D+00-0.158D-02 0.487D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=3.86D-03 DE=-1.84D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87396672238 Delta-E= -0.000158211619 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87396672238 IErMin= 5 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: -0.199D-02 0.827D-01 0.109D-01 0.103D+00 0.805D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D-02 0.826D-01 0.108D-01 0.103D+00 0.805D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=2.38D-04 DE=-1.58D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87396849948 Delta-E= -0.000001777100 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87396849948 IErMin= 6 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.590D-01 0.959D-02-0.440D-01 0.455D+00 0.638D+00 Coeff: 0.138D-03-0.590D-01 0.959D-02-0.440D-01 0.455D+00 0.638D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.31D-04 DE=-1.78D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87396897908 Delta-E= -0.000000479595 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87396897908 IErMin= 7 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.265D-01 0.430D-02-0.278D-01 0.141D-01 0.127D+00 Coeff-Com: 0.909D+00 Coeff: 0.322D-03-0.265D-01 0.430D-02-0.278D-01 0.141D-01 0.127D+00 Coeff: 0.909D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=1.09D-04 DE=-4.80D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87396913653 Delta-E= -0.000000157448 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87396913653 IErMin= 8 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-04 0.108D-01-0.180D-02 0.438D-02-0.166D+00-0.179D+00 Coeff-Com: 0.453D+00 0.879D+00 Coeff: 0.982D-04 0.108D-01-0.180D-02 0.438D-02-0.166D+00-0.179D+00 Coeff: 0.453D+00 0.879D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=9.46D-05 DE=-1.57D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87396920251 Delta-E= -0.000000065977 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87396920251 IErMin= 9 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 3.88D-09 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-04 0.117D-01-0.290D-02 0.103D-01-0.637D-01-0.850D-01 Coeff-Com: -0.142D+00 0.268D+00 0.100D+01 Coeff: -0.847D-04 0.117D-01-0.290D-02 0.103D-01-0.637D-01-0.850D-01 Coeff: -0.142D+00 0.268D+00 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=5.67D-05 DE=-6.60D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87396921884 Delta-E= -0.000000016333 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87396921884 IErMin=10 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 3.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04 0.116D-02 0.828D-04 0.911D-03 0.927D-02 0.833D-02 Coeff-Com: -0.863D-01-0.729D-01 0.225D+00 0.914D+00 Coeff: -0.289D-04 0.116D-02 0.828D-04 0.911D-03 0.927D-02 0.833D-02 Coeff: -0.863D-01-0.729D-01 0.225D+00 0.914D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.55D-07 MaxDP=1.26D-05 DE=-1.63D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87396921995 Delta-E= -0.000000001109 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87396921995 IErMin=11 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 7.69D-11 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-05-0.134D-02 0.265D-03-0.974D-03 0.109D-01 0.136D-01 Coeff-Com: -0.131D-02-0.590D-01-0.763D-01 0.261D+00 0.853D+00 Coeff: 0.302D-05-0.134D-02 0.265D-03-0.974D-03 0.109D-01 0.136D-01 Coeff: -0.131D-02-0.590D-01-0.763D-01 0.261D+00 0.853D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=2.84D-06 DE=-1.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87396922005 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87396922005 IErMin=12 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 7.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-05-0.629D-03 0.361D-05-0.342D-03 0.264D-02 0.380D-02 Coeff-Com: 0.909D-02-0.118D-01-0.535D-01-0.789D-02 0.324D+00 0.735D+00 Coeff: 0.439D-05-0.629D-03 0.361D-05-0.342D-03 0.264D-02 0.380D-02 Coeff: 0.909D-02-0.118D-01-0.535D-01-0.789D-02 0.324D+00 0.735D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=7.65D-08 MaxDP=1.04D-06 DE=-1.05D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87396922008 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87396922008 IErMin=13 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05-0.175D-04-0.675D-04 0.551D-04-0.139D-02-0.131D-02 Coeff-Com: 0.586D-02 0.901D-02-0.121D-01-0.743D-01-0.473D-01 0.416D+00 Coeff-Com: 0.705D+00 Coeff: 0.190D-05-0.175D-04-0.675D-04 0.551D-04-0.139D-02-0.131D-02 Coeff: 0.586D-02 0.901D-02-0.121D-01-0.743D-01-0.473D-01 0.416D+00 Coeff: 0.705D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.89D-07 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87396922007 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 6.49D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3410.87396922008 IErMin=14 ErrMin= 6.49D-08 ErrMax= 6.49D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-06 0.889D-04-0.521D-05 0.495D-04-0.633D-03-0.739D-03 Coeff-Com: -0.390D-03 0.318D-02 0.581D-02-0.126D-01-0.543D-01-0.177D-01 Coeff-Com: 0.153D+00 0.924D+00 Coeff: -0.291D-06 0.889D-04-0.521D-05 0.495D-04-0.633D-03-0.739D-03 Coeff: -0.390D-03 0.318D-02 0.581D-02-0.126D-01-0.543D-01-0.177D-01 Coeff: 0.153D+00 0.924D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.34D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87396922008 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87396922008 IErMin=15 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 1.99D-14 BMatP= 2.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-06 0.213D-04-0.226D-05 0.151D-04-0.972D-04-0.123D-03 Coeff-Com: -0.367D-03 0.345D-03 0.196D-02 0.142D-03-0.950D-02-0.194D-01 Coeff-Com: 0.422D-02 0.206D+00 0.816D+00 Coeff: -0.144D-06 0.213D-04-0.226D-05 0.151D-04-0.972D-04-0.123D-03 Coeff: -0.367D-03 0.345D-03 0.196D-02 0.142D-03-0.950D-02-0.194D-01 Coeff: 0.422D-02 0.206D+00 0.816D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.98D-09 MaxDP=2.30D-08 DE=-1.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87396922 A.U. after 15 cycles Convg = 0.1982D-08 -V/T = 2.0037 KE= 3.398167444977D+03 PE=-1.005312849244D+04 EE= 2.284794309645D+03 Leave Link 502 at Sat Feb 6 19:32:48 2010, MaxMem= 33554432 cpu: 23.5 (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 19:32:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:32:49 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 19:32:56 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.37318483D+00 1.01952185D+00-4.01324840D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001844390 -0.002232997 -0.003013954 2 17 -0.000180879 0.000065080 0.002053994 3 17 -0.001110568 -0.000271912 0.000179335 4 17 -0.000657556 0.000589516 -0.000263359 5 6 -0.001915851 0.001508656 0.001442605 6 6 -0.000187329 0.002924469 -0.001890737 7 1 -0.000828792 -0.000688307 0.000926396 8 1 0.001946640 -0.000308965 0.000262653 9 1 0.000145285 -0.000918568 0.000091030 10 17 0.000944659 -0.000666973 0.000212038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013954 RMS 0.001320792 Leave Link 716 at Sat Feb 6 19:32:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004027718 RMS 0.001170950 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 = .11710D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.32D-04 DEPred=-4.13D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.9763D+00 4.2027D-01 Trust test= 1.05D+00 RLast= 1.40D-01 DXMaxT set to 1.18D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00981 0.01684 0.02213 0.02868 0.03297 Eigenvalues --- 0.03934 0.05615 0.06656 0.07418 0.08084 Eigenvalues --- 0.09876 0.10756 0.11679 0.11867 0.14535 Eigenvalues --- 0.17487 0.18808 0.24075 0.28626 0.29274 Eigenvalues --- 0.37270 0.40597 0.43903 0.472901000.00000 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=-4.57167527D-04 EMin= 9.81499553D-03 Quartic linear search produced a step of 0.05087. Iteration 1 RMS(Cart)= 0.03105155 RMS(Int)= 0.00065904 Iteration 2 RMS(Cart)= 0.00073735 RMS(Int)= 0.00026370 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00026370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36077 0.00008 0.00100 0.01369 0.01468 4.37545 R2 4.32549 0.00110 -0.00048 -0.00187 -0.00235 4.32314 R3 4.29240 -0.00062 -0.00082 -0.01585 -0.01667 4.27573 R4 3.56606 0.00004 -0.00226 -0.00969 -0.01196 3.55411 R5 3.62368 0.00187 -0.00208 0.02615 0.02402 3.64770 R6 2.66192 0.00103 -0.00022 -0.00063 -0.00077 2.66115 R7 2.03795 -0.00024 -0.00005 -0.00092 -0.00097 2.03698 R8 3.50908 0.00060 0.00039 0.00483 0.00522 3.51431 R9 2.04228 -0.00130 0.00035 0.00115 0.00150 2.04378 R10 2.05090 -0.00185 0.00012 -0.00351 -0.00339 2.04751 A1 1.55432 -0.00036 -0.00049 -0.00618 -0.00613 1.54819 A2 1.57055 0.00141 -0.00021 -0.00010 -0.00009 1.57046 A3 2.67933 -0.00403 -0.00142 -0.03283 -0.03378 2.64555 A4 2.83893 0.00403 0.00089 0.03404 0.03453 2.87346 A5 1.53562 0.00023 0.00058 0.00413 0.00472 1.54034 A6 1.54213 0.00103 -0.00048 0.00198 0.00205 1.54418 A7 1.73167 -0.00018 0.00143 0.02293 0.02462 1.75629 A8 1.53973 -0.00111 0.00054 0.00254 0.00297 1.54270 A9 1.95131 0.00018 0.00145 0.00942 0.01086 1.96217 A10 2.10493 -0.00166 0.00007 -0.01770 -0.01771 2.08723 A11 2.11784 0.00125 0.00005 0.00655 0.00709 2.12493 A12 2.11188 -0.00135 -0.00058 -0.00788 -0.00904 2.10284 A13 1.88674 0.00067 -0.00035 -0.00077 -0.00108 1.88566 A14 1.98988 -0.00059 -0.00037 -0.01335 -0.01377 1.97612 A15 1.91745 0.00084 0.00108 0.01570 0.01673 1.93419 A16 2.08909 0.00040 -0.00027 -0.00676 -0.00673 2.08236 A17 2.03742 -0.00001 -0.00019 0.00510 0.00449 2.04191 A18 2.05761 -0.00017 0.00013 0.00447 0.00465 2.06226 D1 -0.99363 -0.00043 0.00055 0.00739 0.00735 -0.98628 D2 1.25281 -0.00085 0.00162 -0.00108 -0.00010 1.25272 D3 0.46938 0.00023 0.00103 0.01008 0.01114 0.48052 D4 2.71582 -0.00019 0.00209 0.00160 0.00369 2.71951 D5 -2.89558 0.00005 -0.00094 -0.01402 -0.01484 -2.91042 D6 -0.64913 -0.00038 0.00013 -0.02249 -0.02229 -0.67142 D7 -1.32711 -0.00027 -0.00236 -0.03535 -0.03805 -1.36516 D8 1.02675 -0.00025 -0.00147 -0.02606 -0.02795 0.99880 D9 -2.75025 -0.00036 0.00107 -0.00359 -0.00243 -2.75267 D10 -0.39639 -0.00034 0.00197 0.00569 0.00767 -0.38871 D11 0.14317 -0.00053 -0.00170 -0.03959 -0.04127 0.10190 D12 2.49703 -0.00052 -0.00080 -0.03031 -0.03117 2.46586 D13 2.63236 0.00090 -0.00115 0.00235 0.00117 2.63354 D14 -0.03640 0.00046 -0.00044 -0.00523 -0.00559 -0.04199 D15 0.15008 -0.00034 0.00059 0.00634 0.00695 0.15703 D16 -2.51868 -0.00078 0.00130 -0.00124 0.00019 -2.51849 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.128846 0.001800 NO RMS Displacement 0.031526 0.001200 NO Predicted change in Energy=-2.341304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:56 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 -0.971347 0.382056 0.032454 2 17 0 -1.072444 -1.920337 0.255606 3 17 0 -3.255770 0.419035 -0.084381 4 17 0 1.223228 0.233540 -0.497845 5 6 0 -1.037436 2.118176 0.752695 6 6 0 -0.958591 2.187004 -0.651632 7 1 0 -0.021095 2.460252 -1.116524 8 1 0 -1.876247 2.402932 -1.185715 9 1 0 -1.958235 2.310137 1.279189 10 17 0 0.367174 2.728821 1.807510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.315390 0.000000 3 Cl 2.287707 3.217945 0.000000 4 Cl 2.262617 3.236817 4.501865 0.000000 5 C 1.880752 4.069141 2.916981 3.197860 0.000000 6 C 1.930278 4.207885 2.953729 2.932577 1.408222 7 H 2.557739 4.709314 3.961693 2.624757 2.154982 8 H 2.527195 4.627544 2.655535 3.845279 2.131226 9 H 2.499158 4.441764 2.668180 4.194260 1.077922 10 Cl 3.232610 5.108383 4.694687 3.503416 1.859691 6 7 8 9 10 6 C 0.000000 7 H 1.081521 0.000000 8 H 1.083495 1.857327 0.000000 9 H 2.177733 3.084556 2.468012 0.000000 10 Cl 2.845804 2.961900 3.754801 2.421146 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1658895 0.7747325 0.5581113 Leave Link 202 at Sat Feb 6 19:32:56 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 959.5076210456 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 19:32:56 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:56 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 19:32:56 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= -3411.11803560536 Leave Link 401 at Sat Feb 6 19:32:58 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87356001229 DIIS: error= 2.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87356001229 IErMin= 1 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.27D-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= 0.121 Goal= None Shift= 0.000 GapD= 0.121 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.68D-04 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87428044216 Delta-E= -0.000720429878 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87428044216 IErMin= 2 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.152D-01 0.985D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.151D-01 0.985D+00 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=3.60D-03 DE=-7.20D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87411280708 Delta-E= 0.000167635087 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87428044216 IErMin= 2 ErrMin= 3.79D-04 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 2.69D-05 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.330D-02 0.805D+00 0.198D+00 Coeff-En: 0.000D+00 0.823D+00 0.177D+00 Coeff: -0.574D-03 0.820D+00 0.181D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=2.61D-03 DE= 1.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87429907078 Delta-E= -0.000186263704 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87429907078 IErMin= 2 ErrMin= 3.79D-04 ErrMax= 4.91D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 EnCoef did 3 forward-backward iterations Coeff-Com: -0.775D-02 0.499D+00 0.158D+00 0.351D+00 Coeff-En: 0.000D+00 0.238D+00 0.644D-01 0.698D+00 Coeff: -0.771D-02 0.498D+00 0.158D+00 0.352D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=7.72D-04 DE=-1.86D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87431900111 Delta-E= -0.000019930331 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87431900111 IErMin= 5 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-03-0.290D-02-0.308D-02 0.680D-01 0.939D+00 Coeff: -0.925D-03-0.290D-02-0.308D-02 0.680D-01 0.939D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=2.72D-04 DE=-1.99D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87431987123 Delta-E= -0.000000870119 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87431987123 IErMin= 6 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.530D-01-0.172D-01-0.272D-02 0.498D+00 0.575D+00 Coeff: 0.276D-03-0.530D-01-0.172D-01-0.272D-02 0.498D+00 0.575D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.32D-04 DE=-8.70D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87432017753 Delta-E= -0.000000306300 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87432017753 IErMin= 7 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-03-0.199D-01-0.579D-02-0.239D-01-0.126D+00 0.208D+00 Coeff-Com: 0.966D+00 Coeff: 0.428D-03-0.199D-01-0.579D-02-0.239D-01-0.126D+00 0.208D+00 Coeff: 0.966D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=1.69D-04 DE=-3.06D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87432035282 Delta-E= -0.000000175292 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87432035282 IErMin= 8 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04 0.109D-01 0.340D-02-0.697D-02-0.194D+00-0.981D-01 Coeff-Com: 0.293D+00 0.991D+00 Coeff: 0.361D-04 0.109D-01 0.340D-02-0.697D-02-0.194D+00-0.981D-01 Coeff: 0.293D+00 0.991D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=5.28D-06 MaxDP=1.17D-04 DE=-1.75D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87432040601 Delta-E= -0.000000053185 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87432040601 IErMin= 9 ErrMin= 4.82D-06 ErrMax= 4.82D-06 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 5.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.120D-01 0.361D-02 0.254D-02-0.779D-01-0.115D+00 Coeff-Com: -0.112D+00 0.603D+00 0.684D+00 Coeff: -0.102D-03 0.120D-01 0.361D-02 0.254D-02-0.779D-01-0.115D+00 Coeff: -0.112D+00 0.603D+00 0.684D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=4.94D-05 DE=-5.32D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87432041582 Delta-E= -0.000000009815 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87432041582 IErMin=10 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.241D-03 0.169D-03 0.142D-02 0.150D-01-0.595D-02 Coeff-Com: -0.559D-01-0.458D-01 0.123D+00 0.968D+00 Coeff: -0.182D-04 0.241D-03 0.169D-03 0.142D-02 0.150D-01-0.595D-02 Coeff: -0.559D-01-0.458D-01 0.123D+00 0.968D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=1.17D-05 DE=-9.82D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87432041633 Delta-E= -0.000000000511 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87432041633 IErMin=11 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-05-0.141D-02-0.357D-03 0.526D-03 0.178D-01 0.119D-01 Coeff-Com: -0.158D-01-0.106D+00-0.176D-01 0.550D+00 0.560D+00 Coeff: 0.273D-05-0.141D-02-0.357D-03 0.526D-03 0.178D-01 0.119D-01 Coeff: -0.158D-01-0.106D+00-0.176D-01 0.550D+00 0.560D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.37D-06 DE=-5.11D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87432041642 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87432041642 IErMin=12 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 4.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-05-0.492D-03-0.106D-03-0.235D-04 0.344D-02 0.480D-02 Coeff-Com: 0.173D-02-0.253D-01-0.198D-01 0.305D-01 0.170D+00 0.835D+00 Coeff: 0.323D-05-0.492D-03-0.106D-03-0.235D-04 0.344D-02 0.480D-02 Coeff: 0.173D-02-0.253D-01-0.198D-01 0.305D-01 0.170D+00 0.835D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=5.28D-07 DE=-8.19D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87432041642 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87432041642 IErMin=13 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-06 0.461D-05 0.287D-04-0.894D-04-0.921D-03 0.222D-03 Coeff-Com: 0.246D-02 0.342D-02-0.364D-02-0.518D-01-0.929D-02 0.251D+00 Coeff-Com: 0.809D+00 Coeff: 0.681D-06 0.461D-05 0.287D-04-0.894D-04-0.921D-03 0.222D-03 Coeff: 0.246D-02 0.342D-02-0.364D-02-0.518D-01-0.929D-02 0.251D+00 Coeff: 0.809D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.27D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87432041643 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87432041643 IErMin=14 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 5.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-06 0.101D-03 0.212D-04 0.744D-05-0.731D-03-0.969D-03 Coeff-Com: -0.201D-03 0.506D-02 0.416D-02-0.940D-02-0.365D-01-0.142D+00 Coeff-Com: 0.408D-01 0.114D+01 Coeff: -0.636D-06 0.101D-03 0.212D-04 0.744D-05-0.731D-03-0.969D-03 Coeff: -0.201D-03 0.506D-02 0.416D-02-0.940D-02-0.365D-01-0.142D+00 Coeff: 0.408D-01 0.114D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.03D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87432041644 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87432041644 IErMin=15 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 4.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-08-0.217D-04-0.578D-05 0.759D-05 0.325D-03 0.196D-03 Coeff-Com: -0.364D-03-0.178D-02-0.368D-03 0.112D-01 0.809D-02-0.123D-01 Coeff-Com: -0.158D+00-0.269D+00 0.142D+01 Coeff: -0.368D-08-0.217D-04-0.578D-05 0.759D-05 0.325D-03 0.196D-03 Coeff: -0.364D-03-0.178D-02-0.368D-03 0.112D-01 0.809D-02-0.123D-01 Coeff: -0.158D+00-0.269D+00 0.142D+01 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=2.02D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87432041643 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 7.33D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.87432041644 IErMin=16 ErrMin= 7.33D-09 ErrMax= 7.33D-09 EMaxC= 1.00D-01 BMatC= 4.49D-15 BMatP= 1.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.188D-04-0.632D-05 0.536D-05 0.213D-03 0.170D-03-0.138D-03 Coeff-Com: -0.125D-02-0.581D-03 0.570D-02 0.684D-02 0.123D-01-0.620D-01 Coeff-Com: -0.226D+00 0.495D+00 0.770D+00 Coeff: -0.188D-04-0.632D-05 0.536D-05 0.213D-03 0.170D-03-0.138D-03 Coeff: -0.125D-02-0.581D-03 0.570D-02 0.684D-02 0.123D-01-0.620D-01 Coeff: -0.226D+00 0.495D+00 0.770D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=2.22D-09 MaxDP=4.28D-08 DE= 4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87432042 A.U. after 16 cycles Convg = 0.2223D-08 -V/T = 2.0037 KE= 3.398160868630D+03 PE=-1.005354867299D+04 EE= 2.285005862897D+03 Leave Link 502 at Sat Feb 6 19:33:23 2010, MaxMem= 33554432 cpu: 25.1 (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 19:33:24 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:24 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 19:33:30 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.37091094D+00 1.05797729D+00-4.01739514D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001474386 -0.002632696 -0.004677612 2 17 0.000246709 0.001222253 0.002318188 3 17 -0.000746783 0.000473584 -0.000144750 4 17 0.000698254 0.001092924 -0.000475782 5 6 -0.000205431 0.002400735 0.002105003 6 6 0.001581337 0.000745101 0.000154592 7 1 -0.001576342 -0.000581337 0.000525056 8 1 0.000872285 -0.001060310 -0.000344538 9 1 -0.000267345 -0.001140546 -0.000001301 10 17 0.000871703 -0.000519709 0.000541143 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677612 RMS 0.001434561 Leave Link 716 at Sat Feb 6 19:33:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004561495 RMS 0.001258624 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 = .12586D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.51D-04 DEPred=-2.34D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.9763D+00 3.1965D-01 Trust test= 1.50D+00 RLast= 1.07D-01 DXMaxT set to 1.18D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00717 0.01509 0.01758 0.02832 0.03293 Eigenvalues --- 0.03943 0.04727 0.05864 0.06992 0.08213 Eigenvalues --- 0.10836 0.10971 0.11725 0.12512 0.13636 Eigenvalues --- 0.17082 0.20497 0.24522 0.28852 0.30542 Eigenvalues --- 0.37239 0.40822 0.45827 0.511421000.00000 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=-7.64393477D-04 EMin= 7.17328319D-03 Quartic linear search produced a step of 1.06898. Iteration 1 RMS(Cart)= 0.07444170 RMS(Int)= 0.00707268 Iteration 2 RMS(Cart)= 0.01123625 RMS(Int)= 0.00219622 Iteration 3 RMS(Cart)= 0.00052423 RMS(Int)= 0.00217530 Iteration 4 RMS(Cart)= 0.00000312 RMS(Int)= 0.00217530 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00217530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37545 -0.00100 0.01570 0.01173 0.02742 4.40288 R2 4.32314 0.00076 -0.00251 -0.00880 -0.01132 4.31182 R3 4.27573 0.00072 -0.01782 -0.01036 -0.02818 4.24755 R4 3.55411 0.00066 -0.01278 -0.01126 -0.02424 3.52986 R5 3.64770 -0.00090 0.02568 -0.01594 0.00917 3.65687 R6 2.66115 0.00130 -0.00082 -0.00714 -0.00692 2.65424 R7 2.03698 0.00003 -0.00104 -0.00031 -0.00134 2.03563 R8 3.51431 0.00080 0.00558 0.01134 0.01692 3.53123 R9 2.04378 -0.00174 0.00161 0.00470 0.00630 2.05008 R10 2.04751 -0.00078 -0.00363 0.00066 -0.00297 2.04454 A1 1.54819 0.00081 -0.00656 0.00168 0.00208 1.55027 A2 1.57046 0.00221 -0.00010 -0.00094 -0.00054 1.56992 A3 2.64555 -0.00456 -0.03611 -0.07798 -0.10967 2.53588 A4 2.87346 0.00427 0.03691 0.07677 0.11047 2.98393 A5 1.54034 -0.00042 0.00504 0.01096 0.01778 1.55812 A6 1.54418 -0.00004 0.00219 -0.00564 0.00171 1.54589 A7 1.75629 -0.00097 0.02631 0.03475 0.06196 1.81824 A8 1.54270 -0.00174 0.00318 0.01155 0.01337 1.55607 A9 1.96217 -0.00039 0.01161 0.01492 0.02655 1.98871 A10 2.08723 -0.00030 -0.01893 -0.02684 -0.04628 2.04094 A11 2.12493 0.00117 0.00758 0.01387 0.02545 2.15038 A12 2.10284 -0.00055 -0.00967 -0.00780 -0.02205 2.08078 A13 1.88566 0.00034 -0.00116 0.00330 0.00251 1.88816 A14 1.97612 0.00005 -0.01472 -0.02111 -0.03573 1.94039 A15 1.93419 -0.00063 0.01788 0.01053 0.02808 1.96227 A16 2.08236 0.00039 -0.00719 -0.00704 -0.01247 2.06989 A17 2.04191 -0.00015 0.00480 0.00676 0.00922 2.05114 A18 2.06226 -0.00004 0.00497 0.00491 0.01017 2.07244 D1 -0.98628 -0.00118 0.00786 -0.00973 -0.00618 -0.99246 D2 1.25272 -0.00137 -0.00010 -0.01524 -0.02001 1.23271 D3 0.48052 0.00077 0.01191 0.03165 0.04342 0.52394 D4 2.71951 0.00058 0.00395 0.02614 0.02960 2.74911 D5 -2.91042 -0.00022 -0.01587 -0.00970 -0.02453 -2.93495 D6 -0.67142 -0.00041 -0.02382 -0.01522 -0.03835 -0.70977 D7 -1.36516 -0.00009 -0.04068 -0.04787 -0.09013 -1.45529 D8 0.99880 -0.00071 -0.02988 -0.05082 -0.08265 0.91615 D9 -2.75267 -0.00005 -0.00259 0.02044 0.01817 -2.73450 D10 -0.38871 -0.00068 0.00820 0.01749 0.02565 -0.36307 D11 0.10190 0.00018 -0.04411 -0.04041 -0.08476 0.01715 D12 2.46586 -0.00045 -0.03332 -0.04336 -0.07728 2.38858 D13 2.63354 0.00103 0.00126 0.00857 0.00978 2.64331 D14 -0.04199 0.00061 -0.00598 -0.00327 -0.00893 -0.05092 D15 0.15703 -0.00076 0.00743 -0.00889 -0.00104 0.15600 D16 -2.51849 -0.00119 0.00020 -0.02073 -0.01974 -2.53823 Item Value Threshold Converged? Maximum Force 0.004561 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.358919 0.001800 NO RMS Displacement 0.085297 0.001200 NO Predicted change in Energy=-5.471181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.963593 0.398348 0.009057 2 17 0 -1.036663 -1.889139 0.445538 3 17 0 -3.236176 0.384411 -0.194425 4 17 0 1.180945 0.204819 -0.635674 5 6 0 -1.064632 2.107962 0.754811 6 6 0 -0.964893 2.220794 -0.641654 7 1 0 -0.005202 2.483170 -1.074164 8 1 0 -1.866015 2.462947 -1.189285 9 1 0 -1.975792 2.294755 1.298207 10 17 0 0.371260 2.653550 1.818946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.329903 0.000000 3 Cl 2.281718 3.227451 0.000000 4 Cl 2.247705 3.235964 4.442738 0.000000 5 C 1.867924 4.009146 2.930407 3.255460 0.000000 6 C 1.935132 4.251903 2.954834 2.944285 1.404562 7 H 2.537394 4.742414 3.951952 2.605783 2.146700 8 H 2.552050 4.722406 2.680933 3.832700 2.132542 9 H 2.506555 4.371953 2.732386 4.251202 1.077211 10 Cl 3.184881 4.950204 4.713411 3.560482 1.868644 6 7 8 9 10 6 C 0.000000 7 H 1.084856 0.000000 8 H 1.081923 1.864480 0.000000 9 H 2.188710 3.089801 2.495588 0.000000 10 Cl 2.833220 2.922471 3.753822 2.430751 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1332977 0.7778320 0.5775315 Leave Link 202 at Sat Feb 6 19:33:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.1370872933 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:33:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3411.12002973307 Leave Link 401 at Sat Feb 6 19:33:32 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87029976953 DIIS: error= 7.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87029976953 IErMin= 1 ErrMin= 7.46D-03 ErrMax= 7.46D-03 EMaxC= 1.00D-01 BMatC= 8.77D-03 BMatP= 8.77D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 GapD= 0.118 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.88D-03 MaxDP=2.65D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87474923756 Delta-E= -0.004449468031 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87474923756 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 8.77D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.326D-01 0.967D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.319D-01 0.968D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.67D-04 MaxDP=1.42D-02 DE=-4.45D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87060693291 Delta-E= 0.004142304644 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87474923756 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 1.12D-02 EMaxC= 1.00D-01 BMatC= 8.27D-03 BMatP= 3.38D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.891D+00 0.109D+00 Coeff: 0.000D+00 0.891D+00 0.109D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.25D-04 MaxDP=6.77D-03 DE= 4.14D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87459565789 Delta-E= -0.003988724973 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87474923756 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 3.38D-03 EMaxC= 1.00D-01 BMatC= 8.02D-04 BMatP= 3.38D-04 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: -0.641D-02 0.470D+00-0.108D+00 0.644D+00 Coeff-En: 0.000D+00 0.580D+00 0.000D+00 0.420D+00 Coeff: -0.940D-03 0.564D+00-0.158D-01 0.453D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=5.24D-03 DE=-3.99D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87500208887 Delta-E= -0.000406430985 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87500208887 IErMin= 5 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 8.68D-05 BMatP= 3.38D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: -0.841D-03-0.151D-01 0.255D+00-0.444D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.179D+00 0.821D+00 Coeff: -0.831D-03-0.149D-01 0.252D+00-0.437D+00 0.120D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=9.88D-04 DE=-4.06D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87505696764 Delta-E= -0.000054878770 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87505696764 IErMin= 6 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 8.68D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.306D-03-0.620D-01 0.109D+00-0.238D+00 0.525D+00 0.666D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.306D-03-0.620D-01 0.108D+00-0.237D+00 0.524D+00 0.667D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=3.81D-04 DE=-5.49D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87505975933 Delta-E= -0.000002791689 Rises=F Damp=F DIIS: error= 8.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87505975933 IErMin= 7 ErrMin= 8.18D-05 ErrMax= 8.18D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.284D-01-0.312D-01 0.309D-01-0.125D+00 0.355D+00 Coeff-Com: 0.798D+00 Coeff: 0.452D-03-0.284D-01-0.312D-01 0.309D-01-0.125D+00 0.355D+00 Coeff: 0.798D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.80D-04 DE=-2.79D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87506113169 Delta-E= -0.000001372356 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87506113169 IErMin= 8 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-04 0.194D-01-0.277D-01 0.624D-01-0.177D+00-0.222D+00 Coeff-Com: 0.289D-01 0.132D+01 Coeff: -0.727D-04 0.194D-01-0.277D-01 0.624D-01-0.177D+00-0.222D+00 Coeff: 0.289D-01 0.132D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=3.80D-04 DE=-1.37D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87506171531 Delta-E= -0.000000583624 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87506171531 IErMin= 9 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04 0.126D-01-0.798D-02 0.223D-01-0.611D-01-0.160D+00 Coeff-Com: -0.993D-01 0.647D+00 0.647D+00 Coeff: -0.904D-04 0.126D-01-0.798D-02 0.223D-01-0.611D-01-0.160D+00 Coeff: -0.993D-01 0.647D+00 0.647D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=8.03D-05 DE=-5.84D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87506175930 Delta-E= -0.000000043996 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87506175930 IErMin=10 ErrMin= 8.61D-06 ErrMax= 8.61D-06 EMaxC= 1.00D-01 BMatC= 6.43D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04-0.720D-03 0.363D-02-0.760D-02 0.266D-01-0.122D-02 Coeff-Com: -0.404D-01-0.121D+00 0.231D+00 0.910D+00 Coeff: -0.132D-04-0.720D-03 0.363D-02-0.760D-02 0.266D-01-0.122D-02 Coeff: -0.404D-01-0.121D+00 0.231D+00 0.910D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.63D-05 DE=-4.40D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87506176953 Delta-E= -0.000000010230 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87506176953 IErMin=11 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 6.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-05-0.160D-02 0.188D-02-0.428D-02 0.142D-01 0.183D-01 Coeff-Com: -0.137D-02-0.117D+00 0.122D-01 0.319D+00 0.758D+00 Coeff: 0.435D-05-0.160D-02 0.188D-02-0.428D-02 0.142D-01 0.183D-01 Coeff: -0.137D-02-0.117D+00 0.122D-01 0.319D+00 0.758D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=7.08D-06 DE=-1.02D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87506177040 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87506177040 IErMin=12 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 6.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-05-0.710D-03 0.165D-03-0.361D-03 0.144D-02 0.116D-01 Coeff-Com: 0.899D-02-0.385D-01-0.491D-01-0.410D-01 0.432D+00 0.676D+00 Coeff: 0.529D-05-0.710D-03 0.165D-03-0.361D-03 0.144D-02 0.116D-01 Coeff: 0.899D-02-0.385D-01-0.491D-01-0.410D-01 0.432D+00 0.676D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.60D-06 DE=-8.66D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87506177062 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87506177062 IErMin=13 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-06-0.127D-04-0.300D-03 0.656D-03-0.151D-02 0.184D-02 Coeff-Com: 0.293D-02 0.175D-02-0.184D-01-0.552D-01 0.498D-01 0.216D+00 Coeff-Com: 0.802D+00 Coeff: 0.841D-06-0.127D-04-0.300D-03 0.656D-03-0.151D-02 0.184D-02 Coeff: 0.293D-02 0.175D-02-0.184D-01-0.552D-01 0.498D-01 0.216D+00 Coeff: 0.802D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=9.31D-07 DE=-2.16D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87506177064 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 9.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87506177064 IErMin=14 ErrMin= 9.39D-08 ErrMax= 9.39D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-06 0.777D-04-0.129D-03 0.276D-03-0.720D-03-0.781D-03 Coeff-Com: 0.186D-04 0.561D-02-0.125D-02-0.174D-01-0.294D-01 0.360D-02 Coeff-Com: 0.268D+00 0.772D+00 Coeff: -0.341D-06 0.777D-04-0.129D-03 0.276D-03-0.720D-03-0.781D-03 Coeff: 0.186D-04 0.561D-02-0.125D-02-0.174D-01-0.294D-01 0.360D-02 Coeff: 0.268D+00 0.772D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=2.83D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87506177064 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87506177064 IErMin=15 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-06 0.276D-04 0.494D-06-0.758D-06-0.609D-04-0.545D-03 Coeff-Com: -0.310D-03 0.175D-02 0.191D-02 0.579D-03-0.161D-01-0.260D-01 Coeff-Com: -0.113D-01 0.278D+00 0.772D+00 Coeff: -0.175D-06 0.276D-04 0.494D-06-0.758D-06-0.609D-04-0.545D-03 Coeff: -0.310D-03 0.175D-02 0.191D-02 0.579D-03-0.161D-01-0.260D-01 Coeff: -0.113D-01 0.278D+00 0.772D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.11D-09 MaxDP=9.47D-08 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87506177 A.U. after 15 cycles Convg = 0.9108D-08 -V/T = 2.0037 KE= 3.398160209240D+03 PE=-1.005676506514D+04 EE= 2.286592706837D+03 Leave Link 502 at Sat Feb 6 19:33:55 2010, MaxMem= 33554432 cpu: 22.9 (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 19:33:56 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 19:33:56 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 19:34:02 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.34604620D+00 1.12778703D+00-3.87533886D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.007507417 -0.008153198 -0.004826990 2 17 0.000474897 0.003161879 0.002509691 3 17 -0.000415741 0.001023594 -0.000275301 4 17 0.003125542 0.002128667 -0.001175089 5 6 0.004371438 0.003434307 0.005326291 6 6 0.005355832 0.000967026 -0.001434730 7 1 -0.004229775 0.000468728 0.000248352 8 1 0.000302226 -0.001562379 -0.000935259 9 1 -0.000878921 -0.001206632 -0.000425863 10 17 -0.000598081 -0.000261994 0.000988898 ------------------------------------------------------------------- Cartesian Forces: Max 0.008153198 RMS 0.003141020 Leave Link 716 at Sat Feb 6 19:34:02 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 0.005336585 RMS 0.002036495 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 = .20365D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.41D-04 DEPred=-5.47D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.9763D+00 8.0854D-01 Trust test= 1.36D+00 RLast= 2.70D-01 DXMaxT set to 1.18D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00993 0.01830 0.02802 0.03311 Eigenvalues --- 0.03915 0.04485 0.05429 0.06854 0.08254 Eigenvalues --- 0.10902 0.11404 0.12090 0.13147 0.13715 Eigenvalues --- 0.16714 0.22445 0.24545 0.29181 0.31646 Eigenvalues --- 0.37230 0.40822 0.45999 0.634501000.00000 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=-7.13642473D-04 EMin= 4.22497681D-03 Quartic linear search produced a step of 0.52777. Iteration 1 RMS(Cart)= 0.04241941 RMS(Int)= 0.02303529 Iteration 2 RMS(Cart)= 0.04277462 RMS(Int)= 0.00587687 Iteration 3 RMS(Cart)= 0.00861854 RMS(Int)= 0.00278924 Iteration 4 RMS(Cart)= 0.00172246 RMS(Int)= 0.00265894 Iteration 5 RMS(Cart)= 0.00001887 RMS(Int)= 0.00265881 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00265881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40288 -0.00265 0.01447 0.00143 0.01591 4.41879 R2 4.31182 0.00043 -0.00597 -0.00468 -0.01066 4.30116 R3 4.24755 0.00314 -0.01487 0.00077 -0.01411 4.23344 R4 3.52986 0.00206 -0.01279 -0.01197 -0.02515 3.50471 R5 3.65687 -0.00026 0.00484 0.01742 0.02144 3.67831 R6 2.65424 0.00374 -0.00365 0.00148 -0.00051 2.65373 R7 2.03563 0.00032 -0.00071 -0.00080 -0.00151 2.03412 R8 3.53123 0.00003 0.00893 0.00636 0.01529 3.54651 R9 2.05008 -0.00373 0.00333 -0.00205 0.00127 2.05136 R10 2.04454 -0.00013 -0.00157 -0.00266 -0.00423 2.04031 A1 1.55027 0.00209 0.00110 0.00955 0.02137 1.57164 A2 1.56992 0.00379 -0.00029 0.00883 0.00924 1.57916 A3 2.53588 -0.00534 -0.05788 -0.06743 -0.11938 2.41650 A4 2.98393 0.00467 0.05830 0.07022 0.12519 3.10912 A5 1.55812 -0.00059 0.00938 0.01073 0.02346 1.58157 A6 1.54589 -0.00073 0.00090 0.00373 0.01156 1.55745 A7 1.81824 -0.00279 0.03270 0.02474 0.05789 1.87613 A8 1.55607 -0.00322 0.00706 -0.00294 0.00303 1.55910 A9 1.98871 -0.00213 0.01401 0.00587 0.01963 2.00834 A10 2.04094 0.00240 -0.02443 -0.01723 -0.04208 1.99886 A11 2.15038 0.00071 0.01343 0.00399 0.02158 2.17195 A12 2.08078 0.00053 -0.01164 -0.00169 -0.01805 2.06274 A13 1.88816 -0.00037 0.00132 -0.00085 0.00081 1.88897 A14 1.94039 0.00257 -0.01886 -0.00393 -0.02265 1.91774 A15 1.96227 -0.00261 0.01482 0.00948 0.02404 1.98631 A16 2.06989 0.00066 -0.00658 -0.00345 -0.00891 2.06098 A17 2.05114 0.00004 0.00487 0.00540 0.00868 2.05982 A18 2.07244 -0.00067 0.00537 -0.00058 0.00501 2.07745 D1 -0.99246 -0.00221 -0.00326 -0.02567 -0.03291 -1.02537 D2 1.23271 -0.00257 -0.01056 -0.03751 -0.05243 1.18028 D3 0.52394 0.00111 0.02292 0.01280 0.03492 0.55886 D4 2.74911 0.00075 0.01562 0.00096 0.01540 2.76451 D5 -2.93495 -0.00052 -0.01295 -0.02739 -0.03907 -2.97402 D6 -0.70977 -0.00087 -0.02024 -0.03924 -0.05859 -0.76837 D7 -1.45529 0.00008 -0.04757 -0.03955 -0.08736 -1.54265 D8 0.91615 -0.00092 -0.04362 -0.03500 -0.07913 0.83701 D9 -2.73450 -0.00011 0.00959 0.00679 0.01625 -2.71825 D10 -0.36307 -0.00111 0.01354 0.01135 0.02448 -0.33858 D11 0.01715 0.00098 -0.04473 -0.04621 -0.09154 -0.07440 D12 2.38858 -0.00002 -0.04079 -0.04166 -0.08331 2.30527 D13 2.64331 0.00046 0.00516 -0.00441 0.00060 2.64391 D14 -0.05092 0.00057 -0.00471 -0.00746 -0.01208 -0.06300 D15 0.15600 -0.00096 -0.00055 -0.00661 -0.00669 0.14931 D16 -2.53823 -0.00085 -0.01042 -0.00966 -0.01937 -2.55760 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.396965 0.001800 NO RMS Displacement 0.095334 0.001200 NO Predicted change in Energy=-5.360943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:02 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 -0.964904 0.409356 -0.016221 2 17 0 -0.986082 -1.830277 0.655603 3 17 0 -3.221853 0.346412 -0.303876 4 17 0 1.124621 0.177080 -0.789922 5 6 0 -1.089991 2.091210 0.755346 6 6 0 -0.963898 2.255323 -0.633612 7 1 0 0.013239 2.510949 -1.031398 8 1 0 -1.845456 2.527850 -1.194237 9 1 0 -1.994430 2.272355 1.310179 10 17 0 0.367992 2.561358 1.839495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.338322 0.000000 3 Cl 2.276078 3.264544 0.000000 4 Cl 2.240240 3.251782 4.376842 0.000000 5 C 1.854615 3.924131 2.951459 3.310022 0.000000 6 C 1.946476 4.284237 2.975067 2.950498 1.404292 7 H 2.530621 4.763492 3.959840 2.596232 2.141436 8 H 2.578976 4.811830 2.728715 3.809324 2.135944 9 H 2.507992 4.275140 2.796605 4.304541 1.076412 10 Cl 3.138695 4.745690 4.731492 3.629200 1.876734 6 7 8 9 10 6 C 0.000000 7 H 1.085531 0.000000 8 H 1.079684 1.865892 0.000000 9 H 2.200138 3.093646 2.521820 0.000000 10 Cl 2.825570 2.893167 3.755530 2.438183 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0908682 0.7795920 0.6031980 Leave Link 202 at Sat Feb 6 19:34:02 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 962.1672249930 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 19:34:02 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 630 NPtTot= 83146 NUsed= 87699 NTot= 87731 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:02 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 19:34:02 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= -3411.12277150703 Leave Link 401 at Sat Feb 6 19:34:04 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. 87596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553428. IEnd= 140097 IEndB= 140097 NGot= 33554432 MDV= 17954683 LenX= 17954683 LenY= 17943217 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87026032038 DIIS: error= 6.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87026032038 IErMin= 1 ErrMin= 6.92D-03 ErrMax= 6.92D-03 EMaxC= 1.00D-01 BMatC= 1.07D-02 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 GapD= 0.114 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.92D-03 MaxDP=2.18D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87561780536 Delta-E= -0.005357484975 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87561780536 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 1.07D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.398D-02 0.996D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.391D-02 0.996D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.28D-04 MaxDP=9.51D-03 DE=-5.36D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87392752342 Delta-E= 0.001690281937 Rises=F Damp=F DIIS: error= 9.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87561780536 IErMin= 2 ErrMin= 1.73D-03 ErrMax= 9.13D-03 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.47D-02 WtEn= 9.05D-01 Coeff-Com: -0.823D-02 0.844D+00 0.164D+00 Coeff-En: 0.000D+00 0.880D+00 0.120D+00 Coeff: -0.779D-03 0.877D+00 0.124D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=5.45D-03 DE= 1.69D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87574385841 Delta-E= -0.001816334991 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87574385841 IErMin= 4 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: -0.578D-02 0.415D+00-0.320D-01 0.623D+00 Coeff-En: 0.000D+00 0.203D+00 0.000D+00 0.797D+00 Coeff: -0.569D-02 0.411D+00-0.315D-01 0.626D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.48D-03 DE=-1.82D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87582560639 Delta-E= -0.000081747983 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87582560639 IErMin= 5 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 3.31D-06 BMatP= 1.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.832D-04-0.725D-01-0.455D-01 0.258D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.831D-04-0.724D-01-0.454D-01 0.258D+00 0.860D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=7.10D-04 DE=-8.17D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87583512234 Delta-E= -0.000009515944 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87583512234 IErMin= 6 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 3.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.468D-03-0.532D-01-0.138D-01 0.254D-01 0.239D+00 0.802D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.467D-03-0.531D-01-0.138D-01 0.254D-01 0.239D+00 0.802D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=4.07D-04 DE=-9.52D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87583730674 Delta-E= -0.000002184404 Rises=F Damp=F DIIS: error= 7.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87583730674 IErMin= 7 ErrMin= 7.53D-05 ErrMax= 7.53D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.533D-02 0.108D-01-0.854D-01-0.183D+00 0.460D+00 Coeff-Com: 0.803D+00 Coeff: 0.275D-03-0.533D-02 0.108D-01-0.854D-01-0.183D+00 0.460D+00 Coeff: 0.803D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=3.89D-04 DE=-2.18D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87583856417 Delta-E= -0.000001257425 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87583856417 IErMin= 8 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.226D-01 0.158D-01-0.558D-01-0.187D+00-0.133D+00 Coeff-Com: 0.332D+00 0.101D+01 Coeff: -0.106D-03 0.226D-01 0.158D-01-0.558D-01-0.187D+00-0.133D+00 Coeff: 0.332D+00 0.101D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=3.22D-04 DE=-1.26D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87583901883 Delta-E= -0.000000454662 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87583901883 IErMin= 9 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 8.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-04 0.117D-01 0.539D-02-0.138D-01-0.662D-01-0.124D+00 Coeff-Com: 0.554D-01 0.484D+00 0.648D+00 Coeff: -0.846D-04 0.117D-01 0.539D-02-0.138D-01-0.662D-01-0.124D+00 Coeff: 0.554D-01 0.484D+00 0.648D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=6.60D-05 DE=-4.55D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87583905285 Delta-E= -0.000000034022 Rises=F Damp=F DIIS: error= 8.03D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87583905285 IErMin=10 ErrMin= 8.03D-06 ErrMax= 8.03D-06 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-05-0.195D-02-0.374D-02 0.130D-01 0.267D-01-0.856D-02 Coeff-Com: -0.728D-01-0.120D+00 0.265D+00 0.902D+00 Coeff: -0.364D-05-0.195D-02-0.374D-02 0.130D-01 0.267D-01-0.856D-02 Coeff: -0.728D-01-0.120D+00 0.265D+00 0.902D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=3.66D-05 DE=-3.40D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87583906250 Delta-E= -0.000000009653 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87583906250 IErMin=11 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-05-0.213D-02-0.215D-02 0.703D-02 0.178D-01 0.113D-01 Coeff-Com: -0.362D-01-0.108D+00 0.402D-01 0.385D+00 0.687D+00 Coeff: 0.695D-05-0.213D-02-0.215D-02 0.703D-02 0.178D-01 0.113D-01 Coeff: -0.362D-01-0.108D+00 0.402D-01 0.385D+00 0.687D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=7.39D-06 DE=-9.65D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87583906319 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87583906319 IErMin=11 ErrMin= 1.08D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-05-0.500D-03 0.200D-04 0.147D-03 0.184D-02 0.698D-02 Coeff-Com: 0.197D-03-0.192D-01-0.431D-01-0.455D-01 0.306D+00 0.793D+00 Coeff: 0.363D-05-0.500D-03 0.200D-04 0.147D-03 0.184D-02 0.698D-02 Coeff: 0.197D-03-0.192D-01-0.431D-01-0.455D-01 0.306D+00 0.793D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=3.02D-06 DE=-6.86D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87583906339 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87583906339 IErMin=13 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-06 0.127D-03 0.280D-03-0.923D-03-0.208D-02 0.145D-02 Coeff-Com: 0.534D-02 0.762D-02-0.240D-01-0.718D-01 0.308D-01 0.318D+00 Coeff-Com: 0.735D+00 Coeff: 0.274D-06 0.127D-03 0.280D-03-0.923D-03-0.208D-02 0.145D-02 Coeff: 0.534D-02 0.762D-02-0.240D-01-0.718D-01 0.308D-01 0.318D+00 Coeff: 0.735D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=8.40D-07 DE=-1.96D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87583906342 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87583906342 IErMin=14 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-06 0.128D-03 0.888D-04-0.364D-03-0.113D-02-0.405D-03 Coeff-Com: 0.216D-02 0.606D-02-0.413D-02-0.223D-01-0.324D-01 0.174D-01 Coeff-Com: 0.266D+00 0.769D+00 Coeff: -0.495D-06 0.128D-03 0.888D-04-0.364D-03-0.113D-02-0.405D-03 Coeff: 0.216D-02 0.606D-02-0.413D-02-0.223D-01-0.324D-01 0.174D-01 Coeff: 0.266D+00 0.769D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=3.75D-07 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87583906343 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87583906343 IErMin=15 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-06 0.411D-04 0.151D-04-0.693D-04-0.266D-03-0.287D-03 Coeff-Com: 0.387D-03 0.168D-02 0.418D-03-0.240D-02-0.162D-01-0.211D-01 Coeff-Com: 0.400D-01 0.303D+00 0.695D+00 Coeff: -0.225D-06 0.411D-04 0.151D-04-0.693D-04-0.266D-03-0.287D-03 Coeff: 0.387D-03 0.168D-02 0.418D-03-0.240D-02-0.162D-01-0.211D-01 Coeff: 0.400D-01 0.303D+00 0.695D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=1.01D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87583906 A.U. after 15 cycles Convg = 0.7557D-08 -V/T = 2.0037 KE= 3.398142212423D+03 PE=-1.005873739222D+04 EE= 2.287552115738D+03 Leave Link 502 at Sat Feb 6 19:34:28 2010, MaxMem= 33554432 cpu: 23.7 (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 19:34:28 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:34:28 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:34 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32681804D+00 1.18744209D+00-3.81562432D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.010653984 -0.011151927 -0.007273253 2 17 0.000324257 0.004864471 0.002311096 3 17 0.000582534 0.001406303 0.000288264 4 17 0.004651916 0.002175527 -0.001332422 5 6 0.007358025 0.005045650 0.006760699 6 6 0.007166178 -0.000500148 0.001061230 7 1 -0.005028854 0.001113748 -0.000468554 8 1 -0.001067232 -0.001798287 -0.001664653 9 1 -0.001641488 -0.001003566 -0.000774422 10 17 -0.001691352 -0.000151772 0.001092014 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151927 RMS 0.004361722 Leave Link 716 at Sat Feb 6 19:34:34 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 0.005809415 RMS 0.002602012 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 = .26020D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -7.77D-04 DEPred=-5.36D-04 R= 1.45D+00 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.9763D+00 8.5664D-01 Trust test= 1.45D+00 RLast= 2.86D-01 DXMaxT set to 1.18D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00458 0.02146 0.02744 0.03308 Eigenvalues --- 0.03997 0.04195 0.05350 0.06869 0.08313 Eigenvalues --- 0.10974 0.11446 0.12386 0.13396 0.14278 Eigenvalues --- 0.16613 0.23573 0.24703 0.29212 0.33499 Eigenvalues --- 0.37262 0.40818 0.45410 0.655921000.00000 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=-1.14635287D-03 EMin= 3.25148314D-03 Quartic linear search produced a step of 0.60754. New curvilinear step failed, DQL= 4.41D+00 SP=-7.65D-02. New curvilinear step failed, DQL= 4.41D+00 SP=-1.00D-01. New curvilinear step failed, DQL= 4.41D+00 SP=-1.24D-01. New curvilinear step failed, DQL= 4.41D+00 SP=-1.47D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.70D-01. New curvilinear step failed, DQL= 4.42D+00 SP=-1.92D-01. New curvilinear step failed, DQL= 4.43D+00 SP=-2.14D-01. New curvilinear step failed, DQL= 4.43D+00 SP=-2.36D-01. New curvilinear step failed, DQL= 4.44D+00 SP=-2.58D-01. Iteration 1 RMS(Cart)= 0.00647691 RMS(Int)= 0.02573213 New curvilinear step failed, DQL= 4.44D+00 SP=-2.46D-01. Iteration 1 RMS(Cart)= 0.12914902 RMS(Int)= 0.66911779 Iteration 2 RMS(Cart)= 0.09789818 RMS(Int)= 0.61833055 Iteration 3 RMS(Cart)= 0.08563443 RMS(Int)= 0.67882206 Iteration 4 RMS(Cart)= 0.09399759 RMS(Int)= 0.65530052 Iteration 5 RMS(Cart)= 0.08610582 RMS(Int)= 0.69164124 Iteration 6 RMS(Cart)= 0.09290778 RMS(Int)= 0.68142229 Iteration 7 RMS(Cart)= 0.09024800 RMS(Int)= 0.71002178 Iteration 8 RMS(Cart)= 0.09465143 RMS(Int)= 0.70799022 Iteration 9 RMS(Cart)= 0.09760332 RMS(Int)= 0.73454668 Iteration 10 RMS(Cart)= 0.10041605 RMS(Int)= 0.73845616 Iteration 11 RMS(Cart)= 0.11006715 RMS(Int)= 0.76719527 Iteration 12 RMS(Cart)= 0.11388734 RMS(Int)= 0.77643671 Iteration 13 RMS(Cart)= 0.13379279 RMS(Int)= 0.81407198 Iteration 14 RMS(Cart)= 0.14581842 RMS(Int)= 0.83088004 Iteration 15 RMS(Cart)= 0.18815223 RMS(Int)= 0.88068539 Iteration 16 RMS(Cart)= 0.24127408 RMS(Int)= 0.95108247 Iteration 17 RMS(Cart)= 0.33344826 RMS(Int)= 1.02357641 Iteration 18 RMS(Cart)= 0.47552075 RMS(Int)= 1.29268639 Iteration 19 RMS(Cart)= 0.82272211 RMS(Int)= 1.72897021 Iteration 20 RMS(Cart)= 1.50439341 RMS(Int)= 3.05287398 Iteration 21 RMS(Cart)= 2.80199252 RMS(Int)= 5.86533341 Iteration 22 RMS(Cart)= 5.43423225 RMS(Int)= 11.56674767 Iteration 23 RMS(Cart)= 10.94039316 RMS(Int)= 23.05794342 Iteration 24 RMS(Cart)= 21.95997829 RMS(Int)= 46.09536897 Iteration 25 RMS(Cart)= 44.05141219 RMS(Int)= 92.21008765 Iteration 26 RMS(Cart)= 88.36252349 RMS(Int)=184.48933787 Iteration 27 RMS(Cart)=177.39729698 RMS(Int)=369.15701721 Iteration 28 RMS(Cart)=355.80012714 RMS(Int)=738.70810031 Iteration 29 RMS(Cart)=713.68652958 RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ RMS(Int)=************ Iteration 36 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RMS(Cart)=************ RMS(Int)=************ Iteration 54 RMS(Cart)=************ RMS(Int)=************ Iteration 55 RMS(Cart)=************ RMS(Int)=************ Iteration 56 RMS(Cart)=************ RMS(Int)=************ Iteration 57 RMS(Cart)=************ RMS(Int)=************ Iteration 58 RMS(Cart)=************ RMS(Int)=************ Iteration 59 RMS(Cart)=************ RMS(Int)=************ Iteration 60 RMS(Cart)=************ RMS(Int)=************ Iteration 61 RMS(Cart)=************ RMS(Int)=************ Iteration 62 RMS(Cart)=************ RMS(Int)=************ Iteration 63 RMS(Cart)=************ RMS(Int)=************ Iteration 64 RMS(Cart)=************ RMS(Int)=************ Iteration 65 RMS(Cart)=************ RMS(Int)=************ Iteration 66 RMS(Cart)=************ RMS(Int)=************ Iteration 67 RMS(Cart)=************ RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41879 -0.00400 0.00967 0.00236 0.06697 4.48576 R2 4.30116 -0.00066 -0.00648 -0.01497 -0.01897 4.28219 R3 4.23344 0.00457 -0.00857 -0.00627 -0.00497 4.22847 R4 3.50471 0.00409 -0.01528 0.00685 -0.00557 3.49914 R5 3.67831 -0.00140 0.01302 -0.00665 0.00933 3.68764 R6 2.65373 0.00364 -0.00031 -0.00290 0.00178 2.65551 R7 2.03412 0.00081 -0.00092 -0.00052 -0.00126 2.03286 R8 3.54651 -0.00072 0.00929 0.01132 0.02969 3.57620 R9 2.05136 -0.00410 0.00077 0.00138 0.00515 2.05650 R10 2.04031 0.00129 -0.00257 -0.00118 -0.00051 2.03979 A1 1.57164 0.00312 0.01298 0.02393 0.04421 1.61585 A2 1.57916 0.00389 0.00561 0.00352 0.01977 1.59894 A3 2.41650 -0.00581 -0.07253 -0.11577 -0.18523 2.23126 A4 3.10912 0.00530 0.07606 0.12564 -0.13393 2.97519 A5 1.58157 -0.00098 0.01425 0.00642 0.02238 1.60396 A6 1.55745 -0.00104 0.00702 0.02583 0.03664 1.59408 A7 1.87613 -0.00367 0.03517 0.03609 0.07263 1.94877 A8 1.55910 -0.00330 0.00184 0.00696 0.01146 1.57056 A9 2.00834 -0.00285 0.01193 0.01407 0.02605 2.03439 A10 1.99886 0.00430 -0.02557 -0.03240 -0.05667 1.94219 A11 2.17195 0.00041 0.01311 0.01652 0.03039 2.20234 A12 2.06274 0.00153 -0.01096 -0.00883 -0.02061 2.04213 A13 1.88897 -0.00097 0.00049 0.00541 0.00425 1.89322 A14 1.91774 0.00370 -0.01376 -0.01958 -0.03191 1.88583 A15 1.98631 -0.00424 0.01461 0.01192 0.02563 2.01193 A16 2.06098 0.00076 -0.00541 -0.00420 -0.01019 2.05079 A17 2.05982 -0.00018 0.00527 0.00435 0.01060 2.07042 A18 2.07745 -0.00074 0.00304 0.00165 0.00407 2.08151 D1 -1.02537 -0.00311 -0.01999 -0.05586 -0.06563 -1.09100 D2 1.18028 -0.00314 -0.03185 -0.06500 -0.08802 1.09226 D3 0.55886 0.00035 0.02121 -0.01553 0.00387 0.56273 D4 2.76451 0.00031 0.00936 -0.02468 -0.01852 2.74599 D5 -2.97402 -0.00023 -0.02374 -0.01905 -0.04192 -3.01595 D6 -0.76837 -0.00027 -0.03560 -0.02820 -0.06432 -0.83268 D7 -1.54265 0.00062 -0.05308 0.03025 3.10676 1.56411 D8 0.83701 -0.00089 -0.04808 0.02451 3.10517 -2.34100 D9 -2.71825 -0.00051 0.00987 -0.01477 -0.00682 -2.72506 D10 -0.33858 -0.00202 0.01487 -0.02051 -0.00841 -0.34699 D11 -0.07440 0.00211 -0.05561 -0.04502 -0.10155 -0.17594 D12 2.30527 0.00060 -0.05062 -0.05076 -0.10314 2.20213 D13 2.64391 0.00017 0.00037 0.00698 0.00406 2.64797 D14 -0.06300 0.00073 -0.00734 0.00221 -0.00788 -0.07087 D15 0.14931 -0.00130 -0.00407 -0.01814 -0.02217 0.12714 D16 -2.55760 -0.00074 -0.01177 -0.02291 -0.03410 -2.59170 Item Value Threshold Converged? Maximum Force 0.005809 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.524248 0.001800 NO RMS Displacement 0.129149 0.001200 NO Predicted change in Energy=-4.232728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:34 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 -0.976724 0.423720 -0.082044 2 17 0 -0.896341 -1.720555 0.933023 3 17 0 -3.215243 0.297252 -0.410618 4 17 0 1.050504 0.141390 -0.986222 5 6 0 -1.129933 2.070079 0.751441 6 6 0 -0.957028 2.298166 -0.624336 7 1 0 0.045962 2.538147 -0.971781 8 1 0 -1.807766 2.618521 -1.206356 9 1 0 -2.029672 2.241795 1.315544 10 17 0 0.355480 2.413100 1.872706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.373761 0.000000 3 Cl 2.266037 3.354732 0.000000 4 Cl 2.237610 3.307649 4.307227 0.000000 5 C 1.851667 3.802163 2.973519 3.390224 0.000000 6 C 1.951413 4.310356 3.024709 2.968640 1.405234 7 H 2.511637 4.759491 3.996496 2.598800 2.138062 8 H 2.602279 4.922928 2.828865 3.788713 2.143178 9 H 2.523361 4.138959 2.857702 4.381474 1.075745 10 Cl 3.090866 4.420087 4.737135 3.717149 1.892446 6 7 8 9 10 6 C 0.000000 7 H 1.088255 0.000000 8 H 1.079412 1.870240 0.000000 9 H 2.217403 3.102891 2.559520 0.000000 10 Cl 2.823315 2.864008 3.768614 2.455346 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0246553 0.7799560 0.6429871 Leave Link 202 at Sat Feb 6 19:34:34 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 961.1612115540 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 19:34:34 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:34 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:34:34 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= -3411.12725738267 Leave Link 401 at Sat Feb 6 19:34:36 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.86582666598 DIIS: error= 1.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.86582666598 IErMin= 1 ErrMin= 1.17D-02 ErrMax= 1.17D-02 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 2.20D-02 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.62D-02 MaxDP=1.66D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3408.69326267147 Delta-E= 2.172563994515 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.97D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3410.86582666598 IErMin= 1 ErrMin= 1.17D-02 ErrMax= 2.97D-01 EMaxC= 1.00D+00 BMatC= 3.87D+00 BMatP= 2.20D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.503D-02 Coeff: 0.995D+00 0.503D-02 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=2.63D-02 DE= 2.17D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87430845169 Delta-E= -2.181045780217 Rises=F Damp=F DIIS: error= 8.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.87430845169 IErMin= 3 ErrMin= 8.89D-03 ErrMax= 8.89D-03 EMaxC= 1.00D+00 BMatC= 3.50D-03 BMatP= 2.20D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01 0.252D-01 0.950D+00 Coeff: 0.243D-01 0.252D-01 0.950D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.71D-04 MaxDP=1.01D-02 DE=-2.18D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87571930794 Delta-E= -0.001410856256 Rises=F Damp=F DIIS: error= 6.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87571930794 IErMin= 4 ErrMin= 6.42D-03 ErrMax= 6.42D-03 EMaxC= 1.00D+00 BMatC= 1.55D-03 BMatP= 3.50D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.570D-03 0.410D+00 0.594D+00 Coeff: -0.445D-02 0.570D-03 0.410D+00 0.594D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=3.35D-03 DE=-1.41D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87649715993 Delta-E= -0.000777851986 Rises=F Damp=F DIIS: error= 6.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87649715993 IErMin= 5 ErrMin= 6.31D-04 ErrMax= 6.31D-04 EMaxC= 1.00D+00 BMatC= 6.20D-05 BMatP= 1.55D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-02-0.825D-03 0.224D+00 0.328D+00 0.452D+00 Coeff: -0.321D-02-0.825D-03 0.224D+00 0.328D+00 0.452D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.35D-03 DE=-7.78D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87655837759 Delta-E= -0.000061217666 Rises=F Damp=F DIIS: error= 5.99D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87655837759 IErMin= 6 ErrMin= 5.99D-04 ErrMax= 5.99D-04 EMaxC= 1.00D+00 BMatC= 1.58D-05 BMatP= 6.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03-0.127D-03-0.692D-02-0.111D+00 0.807D-01 0.104D+01 Coeff: -0.242D-03-0.127D-03-0.692D-02-0.111D+00 0.807D-01 0.104D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=8.97D-04 DE=-6.12D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87657753729 Delta-E= -0.000019159696 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87657753729 IErMin= 7 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D+00 BMatC= 2.74D-06 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-03 0.776D-04-0.434D-01-0.980D-01-0.276D-01 0.556D+00 Coeff-Com: 0.613D+00 Coeff: 0.396D-03 0.776D-04-0.434D-01-0.980D-01-0.276D-01 0.556D+00 Coeff: 0.613D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=4.67D-04 DE=-1.92D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87658270615 Delta-E= -0.000005168856 Rises=F Damp=F DIIS: error= 9.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87658270615 IErMin= 8 ErrMin= 9.45D-05 ErrMax= 9.45D-05 EMaxC= 1.00D+00 BMatC= 4.94D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03 0.683D-04-0.194D-01-0.255D-02-0.363D-01-0.687D-01 Coeff-Com: 0.234D+00 0.893D+00 Coeff: 0.268D-03 0.683D-04-0.194D-01-0.255D-02-0.363D-01-0.687D-01 Coeff: 0.234D+00 0.893D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=4.72D-04 DE=-5.17D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87658488033 Delta-E= -0.000002174185 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87658488033 IErMin= 9 ErrMin= 5.56D-05 ErrMax= 5.56D-05 EMaxC= 1.00D+00 BMatC= 2.24D-07 BMatP= 4.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04-0.640D-05 0.132D-01 0.348D-01-0.496D-02-0.275D+00 Coeff-Com: -0.157D+00 0.330D+00 0.106D+01 Coeff: -0.581D-04-0.640D-05 0.132D-01 0.348D-01-0.496D-02-0.275D+00 Coeff: -0.157D+00 0.330D+00 0.106D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=4.38D-04 DE=-2.17D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87658586645 Delta-E= -0.000000986120 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87658586645 IErMin=10 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D+00 BMatC= 3.29D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-04-0.134D-04 0.847D-02 0.121D-01 0.264D-02-0.964D-01 Coeff-Com: -0.911D-01 0.134D-02 0.436D+00 0.727D+00 Coeff: -0.636D-04-0.134D-04 0.847D-02 0.121D-01 0.264D-02-0.964D-01 Coeff: -0.911D-01 0.134D-02 0.436D+00 0.727D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=1.03D-04 DE=-9.86D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87658595956 Delta-E= -0.000000093107 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87658595956 IErMin=11 ErrMin= 9.93D-06 ErrMax= 9.93D-06 EMaxC= 1.00D+00 BMatC= 7.59D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04-0.355D-05 0.463D-03-0.260D-02 0.352D-02 0.315D-01 Coeff-Com: -0.250D-02-0.987D-01-0.113D+00 0.342D+00 0.839D+00 Coeff: -0.216D-04-0.355D-05 0.463D-03-0.260D-02 0.352D-02 0.315D-01 Coeff: -0.250D-02-0.987D-01-0.113D+00 0.342D+00 0.839D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=6.27D-05 DE=-9.31D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87658598487 Delta-E= -0.000000025311 Rises=F Damp=F DIIS: error= 6.36D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87658598487 IErMin=12 ErrMin= 6.36D-06 ErrMax= 6.36D-06 EMaxC= 1.00D+00 BMatC= 2.00D-09 BMatP= 7.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-05 0.112D-05-0.170D-02-0.309D-02 0.108D-02 0.342D-01 Coeff-Com: 0.180D-01-0.417D-01-0.143D+00-0.102D-01 0.339D+00 0.808D+00 Coeff: 0.399D-05 0.112D-05-0.170D-02-0.309D-02 0.108D-02 0.342D-01 Coeff: 0.180D-01-0.417D-01-0.143D+00-0.102D-01 0.339D+00 0.808D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.96D-05 DE=-2.53D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87658598844 Delta-E= -0.000000003575 Rises=F Damp=F DIIS: error= 8.87D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87658598844 IErMin=13 ErrMin= 8.87D-07 ErrMax= 8.87D-07 EMaxC= 1.00D+00 BMatC= 1.14D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-05 0.822D-06-0.773D-03-0.124D-02 0.360D-04 0.114D-01 Coeff-Com: 0.773D-02-0.827D-02-0.453D-01-0.361D-01 0.376D-01 0.341D+00 Coeff-Com: 0.694D+00 Coeff: 0.410D-05 0.822D-06-0.773D-03-0.124D-02 0.360D-04 0.114D-01 Coeff: 0.773D-02-0.827D-02-0.453D-01-0.361D-01 0.376D-01 0.341D+00 Coeff: 0.694D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=3.09D-06 DE=-3.58D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87658598867 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87658598867 IErMin=14 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D+00 BMatC= 1.79D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-06 0.492D-07 0.188D-04 0.129D-03-0.196D-03-0.225D-02 Coeff-Com: -0.473D-03 0.568D-02 0.101D-01-0.146D-01-0.599D-01-0.345D-03 Coeff-Com: 0.324D+00 0.738D+00 Coeff: 0.624D-06 0.492D-07 0.188D-04 0.129D-03-0.196D-03-0.225D-02 Coeff: -0.473D-03 0.568D-02 0.101D-01-0.146D-01-0.599D-01-0.345D-03 Coeff: 0.324D+00 0.738D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=1.41D-06 DE=-2.30D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87658598872 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87658598872 IErMin=15 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D+00 BMatC= 1.21D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-06-0.486D-07 0.964D-04 0.177D-03-0.295D-04-0.171D-02 Coeff-Com: -0.114D-02 0.223D-02 0.711D-02 0.847D-03-0.163D-01-0.394D-01 Coeff-Com: -0.316D-01 0.146D+00 0.934D+00 Coeff: -0.371D-06-0.486D-07 0.964D-04 0.177D-03-0.295D-04-0.171D-02 Coeff: -0.114D-02 0.223D-02 0.711D-02 0.847D-03-0.163D-01-0.394D-01 Coeff: -0.316D-01 0.146D+00 0.934D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=6.23D-07 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87658598873 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.87658598873 IErMin=16 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D+00 BMatC= 1.29D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-06-0.710D-08 0.202D-04 0.306D-04 0.158D-04-0.138D-03 Coeff-Com: -0.174D-03-0.136D-03 0.457D-03 0.144D-02 0.287D-02-0.759D-02 Coeff-Com: -0.425D-01-0.382D-01 0.189D+00 0.895D+00 Coeff: -0.188D-06-0.710D-08 0.202D-04 0.306D-04 0.158D-04-0.138D-03 Coeff: -0.174D-03-0.136D-03 0.457D-03 0.144D-02 0.287D-02-0.759D-02 Coeff: -0.425D-01-0.382D-01 0.189D+00 0.895D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=2.95D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.87658598874 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3410.87658598874 IErMin=17 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D+00 BMatC= 9.13D-14 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-08-0.208D-08-0.730D-05-0.188D-04 0.888D-05 0.219D-03 Coeff-Com: 0.136D-03-0.436D-03-0.936D-03 0.281D-03 0.330D-02 0.438D-02 Coeff-Com: -0.816D-02-0.360D-01-0.110D+00 0.411D+00 0.737D+00 Coeff: 0.174D-08-0.208D-08-0.730D-05-0.188D-04 0.888D-05 0.219D-03 Coeff: 0.136D-03-0.436D-03-0.936D-03 0.281D-03 0.330D-02 0.438D-02 Coeff: -0.816D-02-0.360D-01-0.110D+00 0.411D+00 0.737D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.79D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3410.87658598874 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3410.87658598874 IErMin=18 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D+00 BMatC= 9.31D-15 BMatP= 9.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-07 0.147D-08-0.508D-05-0.529D-05-0.274D-05 0.345D-04 Coeff-Com: 0.477D-04 0.341D-04-0.176D-03-0.328D-03-0.690D-03 0.268D-02 Coeff-Com: 0.109D-01 0.907D-02-0.482D-01-0.226D+00-0.272D-01 0.128D+01 Coeff: 0.276D-07 0.147D-08-0.508D-05-0.529D-05-0.274D-05 0.345D-04 Coeff: 0.477D-04 0.341D-04-0.176D-03-0.328D-03-0.690D-03 0.268D-02 Coeff: 0.109D-01 0.907D-02-0.482D-01-0.226D+00-0.272D-01 0.128D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.61D-09 MaxDP=1.63D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87658599 A.U. after 18 cycles Convg = 0.9615D-08 -V/T = 2.0038 KE= 3.398061583594D+03 PE=-1.005653877998D+04 EE= 2.286439398841D+03 Leave Link 502 at Sat Feb 6 19:35:04 2010, MaxMem= 33554432 cpu: 27.9 (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 19:35:04 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 19:35:04 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 19:35:13 2010, MaxMem= 33554432 cpu: 8.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.28407316D+00 1.27777852D+00-4.43722473D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.010818717 -0.013762880 -0.003869062 2 17 -0.000467063 0.009428857 -0.001133949 3 17 0.001708579 0.001895182 0.000498481 4 17 0.004639588 0.001656020 -0.001552046 5 6 0.011728911 0.003827763 0.008155476 6 6 0.008798673 -0.003275334 0.002148661 7 1 -0.007132004 0.002129663 -0.000956831 8 1 -0.001489832 -0.001433788 -0.001571696 9 1 -0.002106055 -0.000539137 -0.001223166 10 17 -0.004862079 0.000073654 -0.000495869 ------------------------------------------------------------------- Cartesian Forces: Max 0.013762880 RMS 0.005322727 Leave Link 716 at Sat Feb 6 19:35:13 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 0.009016858 RMS 0.003162806 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 = .31628D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.47D-04 DEPred=-4.23D-02 R= 1.76D-02 Trust test= 1.76D-02 RLast= 4.41D+00 DXMaxT set to 5.88D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.02203 0.02678 0.03242 0.03589 Eigenvalues --- 0.04012 0.05224 0.06882 0.07944 0.10691 Eigenvalues --- 0.11281 0.12137 0.13052 0.14472 0.16317 Eigenvalues --- 0.19206 0.22413 0.24712 0.28928 0.29574 Eigenvalues --- 0.37199 0.40702 0.45267 0.630701000.00000 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=-1.46807585D-03 EMin= 2.42541959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.01990733 RMS(Int)= 0.00448999 Iteration 2 RMS(Cart)= 0.00183542 RMS(Int)= 0.00102126 Iteration 3 RMS(Cart)= 0.00005312 RMS(Int)= 0.00102096 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00102096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48576 -0.00902 0.00000 -0.05167 -0.05167 4.43409 R2 4.28219 -0.00187 0.00000 -0.00692 -0.00692 4.27526 R3 4.22847 0.00462 0.00000 0.00152 0.00152 4.22999 R4 3.49914 0.00365 0.00000 0.00439 0.00447 3.50362 R5 3.68764 -0.00274 0.00000 -0.01486 -0.01480 3.67283 R6 2.65551 0.00294 0.00000 -0.00566 -0.00584 2.64966 R7 2.03286 0.00104 0.00000 0.00036 0.00036 2.03322 R8 3.57620 -0.00410 0.00000 -0.01117 -0.01117 3.56503 R9 2.05650 -0.00580 0.00000 -0.00610 -0.00610 2.05040 R10 2.03979 0.00160 0.00000 -0.00034 -0.00034 2.03945 A1 1.61585 0.00355 0.00000 -0.00534 -0.00771 1.60814 A2 1.59894 0.00308 0.00000 0.01667 0.01847 1.61740 A3 2.23126 -0.00483 0.00000 -0.03622 -0.03669 2.19458 A4 2.97519 -0.00405 0.00000 -0.02996 -0.03097 2.94422 A5 1.60396 -0.00157 0.00000 -0.00768 -0.00855 1.59541 A6 1.59408 -0.00224 0.00000 -0.00547 -0.00750 1.58658 A7 1.94877 -0.00352 0.00000 -0.00086 -0.00016 1.94861 A8 1.57056 -0.00257 0.00000 0.01013 0.01188 1.58243 A9 2.03439 -0.00371 0.00000 -0.00334 -0.00346 2.03093 A10 1.94219 0.00655 0.00000 0.01414 0.01420 1.95639 A11 2.20234 -0.00078 0.00000 -0.01044 -0.01257 2.18977 A12 2.04213 0.00299 0.00000 0.00824 0.01035 2.05248 A13 1.89322 -0.00162 0.00000 -0.00016 -0.00015 1.89306 A14 1.88583 0.00545 0.00000 0.01728 0.01703 1.90286 A15 2.01193 -0.00543 0.00000 -0.00251 -0.00232 2.00961 A16 2.05079 0.00096 0.00000 0.00419 0.00374 2.05453 A17 2.07042 -0.00015 0.00000 -0.00463 -0.00439 2.06603 A18 2.08151 -0.00126 0.00000 -0.00823 -0.00826 2.07325 D1 -1.09100 -0.00294 0.00000 0.00216 0.00473 -1.08627 D2 1.09226 -0.00247 0.00000 0.01168 0.01428 1.10654 D3 0.56273 -0.00014 0.00000 -0.01417 -0.01443 0.54830 D4 2.74599 0.00033 0.00000 -0.00465 -0.00488 2.74111 D5 -3.01595 -0.00054 0.00000 0.00453 0.00413 -3.01181 D6 -0.83268 -0.00007 0.00000 0.01405 0.01367 -0.81901 D7 1.56411 0.00152 0.00000 0.14596 0.14498 1.70909 D8 -2.34100 0.00001 0.00000 0.14914 0.14810 -2.19290 D9 -2.72506 -0.00062 0.00000 -0.00623 -0.00550 -2.73056 D10 -0.34699 -0.00212 0.00000 -0.00304 -0.00237 -0.34937 D11 -0.17594 0.00233 0.00000 0.01320 0.01394 -0.16200 D12 2.20213 0.00083 0.00000 0.01638 0.01707 2.21919 D13 2.64797 -0.00062 0.00000 -0.01439 -0.01453 2.63344 D14 -0.07087 0.00079 0.00000 0.00915 0.00906 -0.06182 D15 0.12714 -0.00135 0.00000 -0.01045 -0.01066 0.11648 D16 -2.59170 0.00006 0.00000 0.01309 0.01292 -2.57878 Item Value Threshold Converged? Maximum Force 0.009017 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.078950 0.001800 NO RMS Displacement 0.020991 0.001200 NO Predicted change in Energy=-7.438107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.967614 0.417280 -0.103881 2 17 0 -0.919467 -1.678776 0.949641 3 17 0 -3.206275 0.306030 -0.411042 4 17 0 1.068102 0.134988 -0.990825 5 6 0 -1.120160 2.055573 0.750617 6 6 0 -0.958575 2.290439 -0.622237 7 1 0 0.032590 2.554841 -0.975741 8 1 0 -1.816677 2.612697 -1.191933 9 1 0 -2.024386 2.220345 1.309957 10 17 0 0.351701 2.408200 1.876801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.346418 0.000000 3 Cl 2.262372 3.319700 0.000000 4 Cl 2.238414 3.317465 4.316909 0.000000 5 C 1.854034 3.745031 2.960106 3.392603 0.000000 6 C 1.943579 4.269309 3.005768 2.981484 1.402142 7 H 2.515893 4.747318 3.983251 2.632148 2.135044 8 H 2.593187 4.879351 2.803835 3.808075 2.137527 9 H 2.523241 4.068639 2.832543 4.382441 1.075935 10 Cl 3.102814 4.379369 4.723615 3.728807 1.886534 6 7 8 9 10 6 C 0.000000 7 H 1.085026 0.000000 8 H 1.079232 1.862760 0.000000 9 H 2.207768 3.093130 2.540972 0.000000 10 Cl 2.824160 2.874079 3.763085 2.449977 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0265594 0.7828871 0.6488224 Leave Link 202 at Sat Feb 6 19:35:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.5528054893 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 19:35:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:14 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 19:35:14 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= -3411.12632143989 Leave Link 401 at Sat Feb 6 19:35:15 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87727191602 DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87727191602 IErMin= 1 ErrMin= 2.83D-03 ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.73D-04 MaxDP=6.63D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87771212981 Delta-E= -0.000440213795 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87771212981 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 8.16D-05 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.618D-01 0.938D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.610D-01 0.939D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.73D-04 MaxDP=4.99D-03 DE=-4.40D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87670158423 Delta-E= 0.001010545588 Rises=F Damp=F DIIS: error= 6.86D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87771212981 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 6.86D-03 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 8.16D-05 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: 0.517D-04 0.836D+00 0.164D+00 Coeff-En: 0.000D+00 0.888D+00 0.112D+00 Coeff: 0.557D-05 0.883D+00 0.117D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=3.24D-03 DE= 1.01D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87768179748 Delta-E= -0.000980213252 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.87771212981 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 8.16D-05 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: -0.434D-02 0.493D+00-0.631D-01 0.574D+00 Coeff-En: 0.000D+00 0.569D+00 0.000D+00 0.431D+00 Coeff: -0.822D-03 0.554D+00-0.120D-01 0.458D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.78D-03 DE=-9.80D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87777283622 Delta-E= -0.000091038739 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87777283622 IErMin= 5 ErrMin= 4.06D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 8.16D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: -0.894D-03-0.267D-02 0.142D+00-0.287D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.609D-01 0.939D+00 Coeff: -0.891D-03-0.266D-02 0.141D+00-0.285D+00 0.115D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=3.85D-04 DE=-9.10D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87777699523 Delta-E= -0.000004159016 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87777699523 IErMin= 6 ErrMin= 3.01D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 6.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.926D-01 0.862D-01-0.251D+00 0.582D+00 0.675D+00 Coeff: 0.344D-03-0.926D-01 0.862D-01-0.251D+00 0.582D+00 0.675D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.47D-04 DE=-4.16D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87777730534 Delta-E= -0.000000310105 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87777730534 IErMin= 7 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.241D-01-0.541D-02-0.637D-02-0.628D-01 0.224D+00 Coeff-Com: 0.875D+00 Coeff: 0.263D-03-0.241D-01-0.541D-02-0.637D-02-0.628D-01 0.224D+00 Coeff: 0.875D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=8.62D-05 DE=-3.10D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87777738016 Delta-E= -0.000000074824 Rises=F Damp=F DIIS: error= 8.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87777738016 IErMin= 8 ErrMin= 8.50D-06 ErrMax= 8.50D-06 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04 0.507D-02-0.156D-01 0.350D-01-0.108D+00-0.359D-01 Coeff-Com: 0.273D+00 0.847D+00 Coeff: 0.448D-04 0.507D-02-0.156D-01 0.350D-01-0.108D+00-0.359D-01 Coeff: 0.273D+00 0.847D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=5.42D-05 DE=-7.48D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87777740239 Delta-E= -0.000000022224 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87777740239 IErMin= 9 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-04 0.111D-01-0.753D-02 0.231D-01-0.470D-01-0.948D-01 Coeff-Com: -0.106D+00 0.472D+00 0.749D+00 Coeff: -0.592D-04 0.111D-01-0.753D-02 0.231D-01-0.470D-01-0.948D-01 Coeff: -0.106D+00 0.472D+00 0.749D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=3.90D-05 DE=-2.22D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87777741117 Delta-E= -0.000000008780 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87777741117 IErMin=10 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.298D-02 0.224D-02-0.209D-02 0.163D-01-0.284D-01 Coeff-Com: -0.140D+00-0.628D-01 0.330D+00 0.882D+00 Coeff: -0.414D-04 0.298D-02 0.224D-02-0.209D-02 0.163D-01-0.284D-01 Coeff: -0.140D+00-0.628D-01 0.330D+00 0.882D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.61D-05 DE=-8.78D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87777741412 Delta-E= -0.000000002956 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87777741412 IErMin=11 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 4.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-05-0.260D-02 0.348D-02-0.873D-02 0.251D-01 0.225D-01 Coeff-Com: -0.320D-01-0.197D+00-0.128D+00 0.429D+00 0.888D+00 Coeff: 0.148D-05-0.260D-02 0.348D-02-0.873D-02 0.251D-01 0.225D-01 Coeff: -0.320D-01-0.197D+00-0.128D+00 0.429D+00 0.888D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.21D-07 MaxDP=1.52D-05 DE=-2.96D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87777741487 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87777741487 IErMin=12 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-05-0.139D-02 0.882D-03-0.279D-02 0.710D-02 0.137D-01 Coeff-Com: 0.890D-02-0.690D-01-0.105D+00 0.438D-01 0.372D+00 0.731D+00 Coeff: 0.518D-05-0.139D-02 0.882D-03-0.279D-02 0.710D-02 0.137D-01 Coeff: 0.890D-02-0.690D-01-0.105D+00 0.438D-01 0.372D+00 0.731D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.06D-06 DE=-7.46D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87777741492 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87777741492 IErMin=13 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-06 0.126D-03-0.395D-03 0.813D-03-0.282D-02-0.701D-03 Coeff-Com: 0.858D-02 0.189D-01-0.571D-02-0.757D-01-0.558D-01 0.280D+00 Coeff-Com: 0.832D+00 Coeff: 0.943D-06 0.126D-03-0.395D-03 0.813D-03-0.282D-02-0.701D-03 Coeff: 0.858D-02 0.189D-01-0.571D-02-0.757D-01-0.558D-01 0.280D+00 Coeff: 0.832D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=8.78D-07 DE=-5.73D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87777741492 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3410.87777741492 IErMin=14 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 7.83D-13 BMatP= 2.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-06 0.245D-03-0.275D-03 0.697D-03-0.224D-02-0.218D-02 Coeff-Com: 0.292D-02 0.176D-01 0.116D-01-0.393D-01-0.760D-01 0.246D-01 Coeff-Com: 0.368D+00 0.694D+00 Coeff: -0.247D-06 0.245D-03-0.275D-03 0.697D-03-0.224D-02-0.218D-02 Coeff: 0.292D-02 0.176D-01 0.116D-01-0.393D-01-0.760D-01 0.246D-01 Coeff: 0.368D+00 0.694D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=2.61D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87777741491 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3410.87777741492 IErMin=15 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 7.40D-14 BMatP= 7.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-06 0.883D-04-0.314D-04 0.125D-03-0.363D-03-0.816D-03 Coeff-Com: -0.536D-03 0.366D-02 0.656D-02-0.357D-03-0.230D-01-0.577D-01 Coeff-Com: -0.274D-01 0.323D+00 0.777D+00 Coeff: -0.391D-06 0.883D-04-0.314D-04 0.125D-03-0.363D-03-0.816D-03 Coeff: -0.536D-03 0.366D-02 0.656D-02-0.357D-03-0.230D-01-0.577D-01 Coeff: -0.274D-01 0.323D+00 0.777D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.32D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.87777741494 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3410.87777741494 IErMin=15 ErrMin= 1.73D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 2.66D-14 BMatP= 7.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-07-0.272D-04 0.249D-04-0.717D-04 0.242D-03 0.232D-03 Coeff-Com: -0.318D-03-0.189D-02-0.120D-02 0.401D-02 0.755D-02 0.177D-03 Coeff-Com: -0.356D-01-0.505D-01-0.400D-01 0.112D+01 Coeff: 0.380D-07-0.272D-04 0.249D-04-0.717D-04 0.242D-03 0.232D-03 Coeff: -0.318D-03-0.189D-02-0.120D-02 0.401D-02 0.755D-02 0.177D-03 Coeff: -0.356D-01-0.505D-01-0.400D-01 0.112D+01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=7.92D-08 DE=-2.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87777741 A.U. after 16 cycles Convg = 0.4578D-08 -V/T = 2.0038 KE= 3.398100514274D+03 PE=-1.006137036901D+04 EE= 2.288839271833D+03 Leave Link 502 at Sat Feb 6 19:35:41 2010, MaxMem= 33554432 cpu: 25.2 (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 19:35:41 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 19:35:41 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 19:35:48 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.27930185D+00 1.22196404D+00-4.52651983D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.010746190 -0.010539804 -0.002062828 2 17 0.000655048 0.005617988 -0.000074970 3 17 0.000405440 0.001461594 -0.000657071 4 17 0.003825365 0.001765385 -0.001683975 5 6 0.009535311 0.003755028 0.009900790 6 6 0.008406277 -0.001068743 -0.001102408 7 1 -0.004602652 0.001720035 -0.001344085 8 1 -0.001753179 -0.001406683 -0.001648349 9 1 -0.001833435 -0.001183692 -0.000770427 10 17 -0.003891985 -0.000121108 -0.000556678 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746190 RMS 0.004534153 Leave Link 716 at Sat Feb 6 19:35:49 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 0.005477847 RMS 0.002626365 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 = .26264D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.19D-03 DEPred=-7.44D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 9.8816D-01 6.8223D-01 Trust test= 1.60D+00 RLast= 2.27D-01 DXMaxT set to 6.82D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.02374 0.02746 0.03067 0.03837 Eigenvalues --- 0.04106 0.05217 0.06584 0.07032 0.08082 Eigenvalues --- 0.11002 0.12081 0.13207 0.14666 0.15830 Eigenvalues --- 0.17710 0.21645 0.24116 0.26358 0.29382 Eigenvalues --- 0.37198 0.41283 0.45363 0.507971000.00000 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=-1.67058091D-03 EMin= 3.17774106D-03 Quartic linear search produced a step of 1.05968. Iteration 1 RMS(Cart)= 0.05129969 RMS(Int)= 0.00325904 Iteration 2 RMS(Cart)= 0.00196252 RMS(Int)= 0.00207000 Iteration 3 RMS(Cart)= 0.00003990 RMS(Int)= 0.00206990 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00206990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43409 -0.00504 -0.05475 -0.05055 -0.10531 4.32878 R2 4.27526 -0.00039 -0.00734 0.01022 0.00288 4.27814 R3 4.22999 0.00392 0.00161 0.00887 0.01048 4.24046 R4 3.50362 0.00328 0.00474 -0.00471 0.00022 3.50384 R5 3.67283 -0.00117 -0.01569 0.00579 -0.01001 3.66282 R6 2.64966 0.00548 -0.00619 0.00825 0.00196 2.65162 R7 2.03322 0.00096 0.00038 0.00136 0.00174 2.03496 R8 3.56503 -0.00339 -0.01184 -0.02480 -0.03664 3.52839 R9 2.05040 -0.00335 -0.00646 -0.00593 -0.01239 2.03801 R10 2.03945 0.00185 -0.00036 0.00088 0.00052 2.03997 A1 1.60814 0.00295 -0.00817 0.03153 0.01958 1.62772 A2 1.61740 0.00352 0.01957 0.01754 0.04075 1.65816 A3 2.19458 -0.00502 -0.03887 -0.03999 -0.07951 2.11507 A4 2.94422 -0.00356 -0.03282 -0.04280 -0.07665 2.86757 A5 1.59541 -0.00065 -0.00906 0.01605 0.00540 1.60081 A6 1.58658 -0.00207 -0.00795 0.00222 -0.00930 1.57728 A7 1.94861 -0.00302 -0.00017 -0.00232 -0.00087 1.94773 A8 1.58243 -0.00271 0.01258 -0.01985 -0.00390 1.57853 A9 2.03093 -0.00352 -0.00367 -0.03352 -0.03779 1.99314 A10 1.95639 0.00544 0.01504 0.01752 0.03242 1.98881 A11 2.18977 -0.00077 -0.01332 -0.01023 -0.02827 2.16150 A12 2.05248 0.00273 0.01096 0.01442 0.02920 2.08168 A13 1.89306 -0.00117 -0.00016 0.00520 0.00557 1.89863 A14 1.90286 0.00466 0.01805 0.02661 0.04389 1.94675 A15 2.00961 -0.00468 -0.00246 -0.01793 -0.01996 1.98965 A16 2.05453 0.00072 0.00397 0.01512 0.01831 2.07284 A17 2.06603 0.00016 -0.00465 -0.00410 -0.00873 2.05729 A18 2.07325 -0.00101 -0.00876 -0.01070 -0.01929 2.05396 D1 -1.08627 -0.00201 0.00502 -0.04164 -0.03079 -1.11705 D2 1.10654 -0.00177 0.01513 -0.04721 -0.02682 1.07972 D3 0.54830 0.00080 -0.01529 0.00604 -0.00975 0.53855 D4 2.74111 0.00104 -0.00518 0.00047 -0.00579 2.73532 D5 -3.01181 -0.00076 0.00438 -0.03670 -0.03284 -3.04466 D6 -0.81901 -0.00052 0.01449 -0.04226 -0.02887 -0.84788 D7 1.70909 0.00073 0.15363 -0.09040 0.06071 1.76979 D8 -2.19290 -0.00055 0.15694 -0.09637 0.05767 -2.13523 D9 -2.73056 0.00054 -0.00583 0.02747 0.02345 -2.70711 D10 -0.34937 -0.00074 -0.00252 0.02151 0.02042 -0.32895 D11 -0.16200 0.00170 0.01477 -0.01313 0.00348 -0.15852 D12 2.21919 0.00042 0.01808 -0.01910 0.00045 2.21964 D13 2.63344 0.00010 -0.01540 0.01497 -0.00123 2.63221 D14 -0.06182 0.00066 0.00960 0.01698 0.02614 -0.03568 D15 0.11648 -0.00113 -0.01130 -0.00549 -0.01701 0.09947 D16 -2.57878 -0.00057 0.01369 -0.00347 0.01036 -2.56842 Item Value Threshold Converged? Maximum Force 0.005478 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.197621 0.001800 NO RMS Displacement 0.051354 0.001200 NO Predicted change in Energy=-1.451813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:49 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 -0.963776 0.404519 -0.126590 2 17 0 -0.928777 -1.574200 1.026976 3 17 0 -3.202627 0.323970 -0.452600 4 17 0 1.062203 0.128141 -1.050911 5 6 0 -1.094700 2.029058 0.757500 6 6 0 -0.947410 2.280145 -0.615150 7 1 0 0.018407 2.584213 -0.986411 8 1 0 -1.819405 2.597852 -1.166532 9 1 0 -2.016943 2.165180 1.296529 10 17 0 0.332266 2.382737 1.908546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.290692 0.000000 3 Cl 2.263895 3.310980 0.000000 4 Cl 2.243957 3.343588 4.311043 0.000000 5 C 1.854152 3.617128 2.969010 3.396478 0.000000 6 C 1.938280 4.189618 2.989823 2.976500 1.403177 7 H 2.540677 4.716279 3.970983 2.669449 2.142062 8 H 2.573769 4.796948 2.755638 3.796907 2.133218 9 H 2.496869 3.903809 2.802740 4.375059 1.076854 10 Cl 3.120071 4.245556 4.723240 3.791357 1.867144 6 7 8 9 10 6 C 0.000000 7 H 1.078469 0.000000 8 H 1.079507 1.846668 0.000000 9 H 2.193544 3.087079 2.508565 0.000000 10 Cl 2.831455 2.918883 3.759264 2.437350 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0164535 0.7834445 0.6665425 Leave Link 202 at Sat Feb 6 19:35:49 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 967.0071572373 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 19:35:49 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:49 2010, MaxMem= 33554432 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:35:50 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3411.12330102670 Leave Link 401 at Sat Feb 6 19:35:51 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87714759265 DIIS: error= 6.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87714759265 IErMin= 1 ErrMin= 6.27D-03 ErrMax= 6.27D-03 EMaxC= 1.00D-01 BMatC= 5.09D-03 BMatP= 5.09D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.16D-03 MaxDP=1.44D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87916610422 Delta-E= -0.002018511571 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87916610422 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 5.09D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.215D-01 0.979D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.211D-01 0.979D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.90D-04 MaxDP=6.63D-03 DE=-2.02D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87758193361 Delta-E= 0.001584170614 Rises=F Damp=F DIIS: error= 8.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87916610422 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 8.76D-03 EMaxC= 1.00D-01 BMatC= 3.11D-03 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.65D-02 WtEn= 9.03D-01 Coeff-Com: -0.276D-02 0.841D+00 0.161D+00 Coeff-En: 0.000D+00 0.887D+00 0.113D+00 Coeff: -0.267D-03 0.883D+00 0.118D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=4.46D-03 DE= 1.58D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87918721225 Delta-E= -0.001605278647 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87918721225 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.398D-02 0.425D+00-0.703D-01 0.649D+00 Coeff-En: 0.000D+00 0.463D+00 0.000D+00 0.537D+00 Coeff: -0.735D-03 0.456D+00-0.130D-01 0.558D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.51D-03 DE=-1.61D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87924090887 Delta-E= -0.000053696614 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87924090887 IErMin= 2 ErrMin= 1.59D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.795D-03-0.124D-01 0.260D+00-0.284D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.398D+00 0.602D+00 Coeff: -0.782D-03-0.122D-01 0.256D+00-0.272D+00 0.103D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.18D-05 MaxDP=1.11D-03 DE=-5.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87930474542 Delta-E= -0.000063836551 Rises=F Damp=F DIIS: error= 7.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87930474542 IErMin= 6 ErrMin= 7.32D-05 ErrMax= 7.32D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.533D-01 0.739D-01-0.138D+00 0.272D+00 0.845D+00 Coeff: 0.203D-03-0.533D-01 0.739D-01-0.138D+00 0.272D+00 0.845D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=3.53D-04 DE=-6.38D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87930591993 Delta-E= -0.000001174515 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87930591993 IErMin= 7 ErrMin= 4.86D-05 ErrMax= 4.86D-05 EMaxC= 1.00D-01 BMatC= 9.07D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.225D-01-0.382D-01 0.142D-01-0.159D+00 0.454D+00 Coeff-Com: 0.752D+00 Coeff: 0.324D-03-0.225D-01-0.382D-01 0.142D-01-0.159D+00 0.454D+00 Coeff: 0.752D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.71D-04 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87930649039 Delta-E= -0.000000570461 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87930649039 IErMin= 8 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 9.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.144D-01-0.340D-01 0.491D-01-0.127D+00-0.216D+00 Coeff-Com: 0.120D+00 0.119D+01 Coeff: -0.204D-04 0.144D-01-0.340D-01 0.491D-01-0.127D+00-0.216D+00 Coeff: 0.120D+00 0.119D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.66D-04 DE=-5.70D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87930673746 Delta-E= -0.000000247068 Rises=F Damp=F DIIS: error= 9.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87930673746 IErMin= 9 ErrMin= 9.83D-06 ErrMax= 9.83D-06 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-04 0.130D-01-0.937D-02 0.224D-01-0.328D-01-0.223D+00 Coeff-Com: -0.107D+00 0.684D+00 0.653D+00 Coeff: -0.878D-04 0.130D-01-0.937D-02 0.224D-01-0.328D-01-0.223D+00 Coeff: -0.107D+00 0.684D+00 0.653D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=9.04D-05 DE=-2.47D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87930677417 Delta-E= -0.000000036707 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87930677417 IErMin=10 ErrMin= 3.77D-06 ErrMax= 3.77D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-04 0.136D-02 0.453D-02-0.316D-02 0.185D-01-0.285D-01 Coeff-Com: -0.701D-01-0.518D-01 0.246D+00 0.884D+00 Coeff: -0.275D-04 0.136D-02 0.453D-02-0.316D-02 0.185D-01-0.285D-01 Coeff: -0.701D-01-0.518D-01 0.246D+00 0.884D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=4.02D-05 DE=-3.67D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87930677994 Delta-E= -0.000000005772 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87930677994 IErMin=11 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-06-0.160D-02 0.411D-02-0.555D-02 0.170D-01 0.223D-01 Coeff-Com: -0.194D-01-0.145D+00 0.148D-01 0.456D+00 0.657D+00 Coeff: -0.978D-06-0.160D-02 0.411D-02-0.555D-02 0.170D-01 0.223D-01 Coeff: -0.194D-01-0.145D+00 0.148D-01 0.456D+00 0.657D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=9.63D-06 DE=-5.77D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87930678079 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87930678079 IErMin=12 ErrMin= 6.40D-07 ErrMax= 6.40D-07 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-05-0.717D-03 0.316D-03-0.921D-03 0.172D-02 0.143D-01 Coeff-Com: 0.957D-02-0.435D-01-0.485D-01-0.148D-01 0.250D+00 0.832D+00 Coeff: 0.365D-05-0.717D-03 0.316D-03-0.921D-03 0.172D-02 0.143D-01 Coeff: 0.957D-02-0.435D-01-0.485D-01-0.148D-01 0.250D+00 0.832D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=2.40D-06 DE=-8.53D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87930678087 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87930678087 IErMin=13 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05-0.371D-04-0.291D-03 0.222D-03-0.127D-02 0.179D-02 Coeff-Com: 0.492D-02 0.305D-02-0.175D-01-0.564D-01 0.139D-01 0.286D+00 Coeff-Com: 0.765D+00 Coeff: 0.107D-05-0.371D-04-0.291D-03 0.222D-03-0.127D-02 0.179D-02 Coeff: 0.492D-02 0.305D-02-0.175D-01-0.564D-01 0.139D-01 0.286D+00 Coeff: 0.765D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.30D-08 MaxDP=8.20D-07 DE=-7.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87930678091 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87930678091 IErMin=14 ErrMin= 4.04D-08 ErrMax= 4.04D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 7.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-06 0.117D-03-0.101D-03 0.175D-03-0.508D-03-0.199D-02 Coeff-Com: -0.781D-03 0.810D-02 0.448D-02-0.955D-02-0.388D-01-0.862D-01 Coeff-Com: 0.157D+00 0.968D+00 Coeff: -0.465D-06 0.117D-03-0.101D-03 0.175D-03-0.508D-03-0.199D-02 Coeff: -0.781D-03 0.810D-02 0.448D-02-0.955D-02-0.388D-01-0.862D-01 Coeff: 0.157D+00 0.968D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=4.11D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87930678091 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.87930678091 IErMin=15 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 3.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-06 0.589D-04-0.364D-04 0.760D-04-0.179D-03-0.100D-02 Coeff-Com: -0.621D-03 0.354D-02 0.306D-02-0.987D-03-0.194D-01-0.615D-01 Coeff-Com: 0.179D-01 0.469D+00 0.591D+00 Coeff: -0.303D-06 0.589D-04-0.364D-04 0.760D-04-0.179D-03-0.100D-02 Coeff: -0.621D-03 0.354D-02 0.306D-02-0.987D-03-0.194D-01-0.615D-01 Coeff: 0.179D-01 0.469D+00 0.591D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=1.03D-07 DE=-5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87930678 A.U. after 15 cycles Convg = 0.8355D-08 -V/T = 2.0037 KE= 3.398161199753D+03 PE=-1.006832213861D+04 EE= 2.292274474843D+03 Leave Link 502 at Sat Feb 6 19:36:15 2010, MaxMem= 33554432 cpu: 23.5 (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 19:36:15 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 19:36:15 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 19:36:21 2010, MaxMem= 33554432 cpu: 6.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.31235573D+00 1.10736255D+00-4.22650244D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008372205 -0.002155985 -0.005799786 2 17 0.001540824 -0.002503924 0.003128318 3 17 -0.000004198 0.000451255 -0.000689951 4 17 0.002847885 0.000713835 -0.000513285 5 6 0.002806025 0.003632244 0.008070127 6 6 0.004441936 0.000885680 -0.001446121 7 1 0.000557213 0.000736383 -0.001245670 8 1 -0.002182410 -0.000955716 -0.001129281 9 1 -0.001174176 -0.000897460 0.000035821 10 17 -0.000460893 0.000093688 -0.000410172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008372205 RMS 0.002927480 Leave Link 716 at Sat Feb 6 19:36:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004514340 RMS 0.001639774 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 = .16398D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.53D-03 DEPred=-1.45D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.1474D+00 6.5200D-01 Trust test= 1.05D+00 RLast= 2.17D-01 DXMaxT set to 6.82D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.02687 0.02803 0.03286 0.03820 Eigenvalues --- 0.04277 0.04972 0.06002 0.07340 0.08044 Eigenvalues --- 0.10987 0.11962 0.13174 0.15206 0.16180 Eigenvalues --- 0.17854 0.21534 0.23805 0.27088 0.29358 Eigenvalues --- 0.37211 0.41821 0.45337 0.494051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.59931614D-04 EMin= 4.98542502D-03 Quartic linear search produced a step of 0.16978. Iteration 1 RMS(Cart)= 0.01861668 RMS(Int)= 0.00052915 Iteration 2 RMS(Cart)= 0.00039267 RMS(Int)= 0.00023478 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32878 0.00376 -0.01788 0.01908 0.00120 4.32998 R2 4.27814 0.00009 0.00049 0.00193 0.00241 4.28056 R3 4.24046 0.00269 0.00178 0.01095 0.01273 4.25319 R4 3.50384 0.00413 0.00004 0.02465 0.02473 3.52857 R5 3.66282 0.00021 -0.00170 -0.01054 -0.01233 3.65049 R6 2.65162 0.00451 0.00033 0.00389 0.00429 2.65591 R7 2.03496 0.00091 0.00029 0.00171 0.00200 2.03696 R8 3.52839 -0.00059 -0.00622 -0.00881 -0.01503 3.51336 R9 2.03801 0.00113 -0.00210 0.00166 -0.00044 2.03757 R10 2.03997 0.00206 0.00009 0.00271 0.00280 2.04277 A1 1.62772 0.00131 0.00332 0.00947 0.01276 1.64048 A2 1.65816 0.00171 0.00692 0.00077 0.00723 1.66539 A3 2.11507 -0.00331 -0.01350 -0.02507 -0.03878 2.07629 A4 2.86757 -0.00241 -0.01301 -0.02572 -0.03894 2.82863 A5 1.60081 0.00032 0.00092 0.00400 0.00479 1.60559 A6 1.57728 -0.00052 -0.00158 0.00064 -0.00099 1.57629 A7 1.94773 -0.00183 -0.00015 -0.01726 -0.01744 1.93029 A8 1.57853 -0.00140 -0.00066 -0.00144 -0.00213 1.57640 A9 1.99314 -0.00135 -0.00642 -0.01313 -0.01974 1.97341 A10 1.98881 0.00225 0.00550 0.00882 0.01429 2.00310 A11 2.16150 -0.00012 -0.00480 -0.00031 -0.00571 2.15579 A12 2.08168 0.00091 0.00496 -0.00006 0.00505 2.08672 A13 1.89863 -0.00013 0.00095 0.00870 0.00983 1.90846 A14 1.94675 0.00142 0.00745 0.00617 0.01343 1.96019 A15 1.98965 -0.00248 -0.00339 -0.01315 -0.01650 1.97315 A16 2.07284 -0.00007 0.00311 0.00519 0.00816 2.08099 A17 2.05729 -0.00006 -0.00148 -0.00443 -0.00597 2.05132 A18 2.05396 0.00022 -0.00327 -0.00164 -0.00482 2.04914 D1 -1.11705 -0.00101 -0.00523 -0.01092 -0.01530 -1.13235 D2 1.07972 -0.00039 -0.00455 -0.00247 -0.00642 1.07330 D3 0.53855 0.00045 -0.00166 0.00057 -0.00105 0.53750 D4 2.73532 0.00107 -0.00098 0.00902 0.00783 2.74315 D5 -3.04466 0.00030 -0.00558 0.01800 0.01227 -3.03239 D6 -0.84788 0.00092 -0.00490 0.02645 0.02115 -0.82674 D7 1.76979 -0.00033 0.01031 -0.00434 0.00583 1.77563 D8 -2.13523 -0.00105 0.00979 -0.01392 -0.00438 -2.13961 D9 -2.70711 0.00067 0.00398 0.01180 0.01596 -2.69115 D10 -0.32895 -0.00005 0.00347 0.00223 0.00574 -0.32320 D11 -0.15852 0.00147 0.00059 0.03249 0.03329 -0.12523 D12 2.21964 0.00075 0.00008 0.02291 0.02308 2.24272 D13 2.63221 0.00059 -0.00021 0.01212 0.01167 2.64389 D14 -0.03568 0.00031 0.00444 0.01455 0.01890 -0.01678 D15 0.09947 -0.00068 -0.00289 -0.00703 -0.00994 0.08953 D16 -2.56842 -0.00096 0.00176 -0.00460 -0.00271 -2.57114 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.052173 0.001800 NO RMS Displacement 0.018656 0.001200 NO Predicted change in Energy=-3.721021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:22 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 -0.971945 0.399736 -0.149363 2 17 0 -0.931720 -1.549384 1.054585 3 17 0 -3.212640 0.337416 -0.475565 4 17 0 1.074654 0.136690 -1.048169 5 6 0 -1.084421 2.024486 0.763933 6 6 0 -0.946010 2.275083 -0.612049 7 1 0 0.011324 2.588635 -0.996477 8 1 0 -1.826994 2.589647 -1.153761 9 1 0 -2.011662 2.144114 1.300412 10 17 0 0.338653 2.375193 1.907811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.291327 0.000000 3 Cl 2.265173 3.332263 0.000000 4 Cl 2.250691 3.360053 4.330018 0.000000 5 C 1.867237 3.588919 2.985277 3.392506 0.000000 6 C 1.931755 4.171861 2.985095 2.974224 1.405448 7 H 2.544739 4.713744 3.966520 2.673084 2.148945 8 H 2.556488 4.775970 2.729928 3.801014 2.132691 9 H 2.495138 3.855987 2.803677 4.367028 1.077913 10 Cl 3.138800 4.212380 4.737584 3.780266 1.859191 6 7 8 9 10 6 C 0.000000 7 H 1.078233 0.000000 8 H 1.080988 1.845035 0.000000 9 H 2.193234 3.092858 2.501113 0.000000 10 Cl 2.830208 2.930458 3.756227 2.438506 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0131535 0.7796557 0.6677458 Leave Link 202 at Sat Feb 6 19:36:22 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 965.8675421191 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 19:36:22 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:22 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3411.12175768769 Leave Link 401 at Sat Feb 6 19:36:24 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87921566085 DIIS: error= 2.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87921566085 IErMin= 1 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.28D-04 MaxDP=1.00D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.87974001209 Delta-E= -0.000524351238 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.87974001209 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.681D-01 0.932D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.672D-01 0.933D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.11D-04 MaxDP=7.68D-03 DE=-5.24D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87867339429 Delta-E= 0.001066617796 Rises=F Damp=F DIIS: error= 7.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.87974001209 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 7.16D-03 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 9.51D-05 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: 0.238D-02 0.830D+00 0.167D+00 Coeff-En: 0.000D+00 0.878D+00 0.122D+00 Coeff: 0.252D-03 0.873D+00 0.127D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=3.90D-03 DE= 1.07D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87974786810 Delta-E= -0.001074473810 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.87974786810 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 9.51D-05 IDIUse=3 WtCom= 2.03D-01 WtEn= 7.97D-01 Coeff-Com: -0.493D-02 0.501D+00-0.221D-01 0.526D+00 Coeff-En: 0.000D+00 0.482D+00 0.000D+00 0.518D+00 Coeff: -0.999D-03 0.485D+00-0.448D-02 0.520D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=3.13D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.87981978395 Delta-E= -0.000071915847 Rises=F Damp=F DIIS: error= 6.57D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.87981978395 IErMin= 5 ErrMin= 6.57D-04 ErrMax= 6.57D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 9.51D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.57D-03 Coeff-Com: -0.105D-02-0.128D-01 0.903D-01-0.206D-01 0.944D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.178D+00 0.822D+00 Coeff: -0.104D-02-0.127D-01 0.897D-01-0.193D-01 0.943D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=5.29D-04 DE=-7.19D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.87983171326 Delta-E= -0.000011929310 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.87983171326 IErMin= 6 ErrMin= 5.04D-05 ErrMax= 5.04D-05 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 1.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.113D+00 0.516D-01-0.117D+00 0.527D+00 0.651D+00 Coeff: 0.328D-03-0.113D+00 0.516D-01-0.117D+00 0.527D+00 0.651D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.44D-04 DE=-1.19D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.87983262175 Delta-E= -0.000000908487 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.87983262175 IErMin= 7 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 2.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.306D-01-0.454D-02-0.254D-01-0.475D-01 0.170D+00 Coeff-Com: 0.938D+00 Coeff: 0.363D-03-0.306D-01-0.454D-02-0.254D-01-0.475D-01 0.170D+00 Coeff: 0.938D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.11D-04 DE=-9.08D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.87983292448 Delta-E= -0.000000302735 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.87983292448 IErMin= 8 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-04 0.128D-01-0.139D-01 0.145D-01-0.146D+00-0.670D-01 Coeff-Com: 0.414D+00 0.786D+00 Coeff: 0.903D-04 0.128D-01-0.139D-01 0.145D-01-0.146D+00-0.670D-01 Coeff: 0.414D+00 0.786D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=1.28D-04 DE=-3.03D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.87983302837 Delta-E= -0.000000103883 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.87983302837 IErMin= 9 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.211D-01-0.410D-02 0.178D-01-0.475D-01-0.107D+00 Coeff-Com: -0.281D+00 0.373D+00 0.103D+01 Coeff: -0.159D-03 0.211D-01-0.410D-02 0.178D-01-0.475D-01-0.107D+00 Coeff: -0.281D+00 0.373D+00 0.103D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.25D-04 DE=-1.04D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.87983307539 Delta-E= -0.000000047029 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.87983307539 IErMin=10 ErrMin= 3.23D-06 ErrMax= 3.23D-06 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04-0.352D-03 0.262D-02-0.933D-03 0.231D-01 0.442D-02 Coeff-Com: -0.818D-01-0.128D+00 0.756D-01 0.111D+01 Coeff: -0.322D-04-0.352D-03 0.262D-02-0.933D-03 0.231D-01 0.442D-02 Coeff: -0.818D-01-0.128D+00 0.756D-01 0.111D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=3.72D-05 DE=-4.70D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.87983307970 Delta-E= -0.000000004304 Rises=F Damp=F DIIS: error= 7.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.87983307970 IErMin=11 ErrMin= 7.09D-07 ErrMax= 7.09D-07 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 6.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-05-0.313D-02 0.198D-02-0.277D-02 0.197D-01 0.167D-01 Coeff-Com: -0.106D-01-0.124D+00-0.100D+00 0.653D+00 0.549D+00 Coeff: 0.213D-05-0.313D-02 0.198D-02-0.277D-02 0.197D-01 0.167D-01 Coeff: -0.106D-01-0.124D+00-0.100D+00 0.653D+00 0.549D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=7.98D-06 DE=-4.30D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.87983308022 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.87983308022 IErMin=12 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-05-0.637D-03-0.101D-03-0.276D-03 0.178D-03 0.336D-02 Coeff-Com: 0.150D-01-0.591D-02-0.526D-01-0.355D-01 0.149D+00 0.927D+00 Coeff: 0.505D-05-0.637D-03-0.101D-03-0.276D-03 0.178D-03 0.336D-02 Coeff: 0.150D-01-0.591D-02-0.526D-01-0.355D-01 0.149D+00 0.927D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=2.85D-06 DE=-5.23D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.87983308027 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.87983308027 IErMin=13 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05 0.323D-03-0.334D-03 0.305D-03-0.330D-02-0.147D-02 Coeff-Com: 0.780D-02 0.178D-01-0.432D-02-0.118D+00-0.266D-01 0.400D+00 Coeff-Com: 0.727D+00 Coeff: 0.111D-05 0.323D-03-0.334D-03 0.305D-03-0.330D-02-0.147D-02 Coeff: 0.780D-02 0.178D-01-0.432D-02-0.118D+00-0.266D-01 0.400D+00 Coeff: 0.727D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.08D-08 MaxDP=7.44D-07 DE=-4.46D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.87983308029 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.87983308029 IErMin=14 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 4.63D-13 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-06 0.292D-03-0.111D-03 0.164D-03-0.145D-02-0.126D-02 Coeff-Com: 0.132D-03 0.840D-02 0.935D-02-0.432D-01-0.404D-01-0.391D-02 Coeff-Com: 0.246D+00 0.826D+00 Coeff: -0.831D-06 0.292D-03-0.111D-03 0.164D-03-0.145D-02-0.126D-02 Coeff: 0.132D-03 0.840D-02 0.935D-02-0.432D-01-0.404D-01-0.391D-02 Coeff: 0.246D+00 0.826D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=3.44D-07 DE=-2.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.87983308028 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3410.87983308029 IErMin=15 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 8.04D-14 BMatP= 4.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-06 0.990D-04-0.149D-04 0.425D-04-0.282D-03-0.384D-03 Coeff-Com: -0.885D-03 0.177D-02 0.477D-02-0.590D-02-0.153D-01-0.490D-01 Coeff-Com: 0.117D-01 0.358D+00 0.696D+00 Coeff: -0.525D-06 0.990D-04-0.149D-04 0.425D-04-0.282D-03-0.384D-03 Coeff: -0.885D-03 0.177D-02 0.477D-02-0.590D-02-0.153D-01-0.490D-01 Coeff: 0.117D-01 0.358D+00 0.696D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.88D-09 MaxDP=9.65D-08 DE= 1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.87983308 A.U. after 15 cycles Convg = 0.7878D-08 -V/T = 2.0037 KE= 3.398147198774D+03 PE=-1.006603922880D+04 EE= 2.291144654826D+03 Leave Link 502 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 24.5 (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 19:36:49 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 19:36:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:56 2010, MaxMem= 33554432 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32103232D+00 1.08973241D+00-4.31706976D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.005390622 0.000774387 -0.002540451 2 17 0.001225496 -0.002710528 0.002635883 3 17 0.000382185 -0.000084238 -0.000883681 4 17 0.000942886 0.000269577 -0.000330538 5 6 0.001477474 0.000473525 0.004012699 6 6 0.002258747 0.001676731 -0.002079252 7 1 0.000964323 0.000524696 -0.000412399 8 1 -0.001428474 -0.000505991 -0.000516814 9 1 -0.000401895 -0.000491221 0.000102487 10 17 -0.000030119 0.000073064 0.000012065 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390622 RMS 0.001722579 Leave Link 716 at Sat Feb 6 19:36:56 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003714827 RMS 0.001041460 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 = .10415D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -5.26D-04 DEPred=-3.72D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 9.80D-02 DXNew= 1.1474D+00 2.9395D-01 Trust test= 1.41D+00 RLast= 9.80D-02 DXMaxT set to 6.82D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.02465 0.02817 0.03210 0.03673 Eigenvalues --- 0.04109 0.05574 0.05860 0.07260 0.08047 Eigenvalues --- 0.10922 0.11442 0.12894 0.13738 0.16757 Eigenvalues --- 0.17518 0.21765 0.23531 0.27716 0.29673 Eigenvalues --- 0.37200 0.41474 0.42468 0.496671000.00000 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=-3.27877204D-04 EMin= 5.77903597D-03 Quartic linear search produced a step of 0.77969. Iteration 1 RMS(Cart)= 0.02688571 RMS(Int)= 0.00179437 Iteration 2 RMS(Cart)= 0.00113125 RMS(Int)= 0.00056665 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00056663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32998 0.00371 0.00094 0.01600 0.01693 4.34692 R2 4.28056 -0.00025 0.00188 -0.00741 -0.00553 4.27503 R3 4.25319 0.00096 0.00992 0.00586 0.01578 4.26897 R4 3.52857 0.00102 0.01928 -0.01118 0.00806 3.53663 R5 3.65049 0.00112 -0.00961 0.01049 0.00070 3.65119 R6 2.65591 0.00305 0.00335 0.00675 0.01039 2.66631 R7 2.03696 0.00034 0.00156 0.00055 0.00211 2.03907 R8 3.51336 0.00000 -0.01172 -0.00336 -0.01508 3.49829 R9 2.03757 0.00115 -0.00035 -0.00081 -0.00116 2.03641 R10 2.04277 0.00128 0.00218 0.00167 0.00386 2.04663 A1 1.64048 0.00062 0.00995 0.01800 0.02958 1.67006 A2 1.66539 0.00079 0.00564 0.00121 0.00466 1.67004 A3 2.07629 -0.00210 -0.03024 -0.01364 -0.04361 2.03268 A4 2.82863 -0.00145 -0.03036 -0.01423 -0.04480 2.78383 A5 1.60559 0.00119 0.00373 0.01597 0.02015 1.62574 A6 1.57629 0.00019 -0.00077 0.00494 0.00529 1.58158 A7 1.93029 -0.00060 -0.01360 -0.00164 -0.01587 1.91442 A8 1.57640 -0.00057 -0.00166 -0.00880 -0.01168 1.56472 A9 1.97341 -0.00091 -0.01539 -0.00869 -0.02422 1.94918 A10 2.00310 0.00097 0.01114 0.00593 0.01709 2.02019 A11 2.15579 -0.00024 -0.00445 -0.00435 -0.00839 2.14741 A12 2.08672 0.00042 0.00394 0.00352 0.00660 2.09332 A13 1.90846 0.00000 0.00766 -0.00083 0.00702 1.91548 A14 1.96019 0.00086 0.01047 0.01196 0.02240 1.98259 A15 1.97315 -0.00107 -0.01287 -0.00784 -0.02079 1.95236 A16 2.08099 -0.00024 0.00636 0.00107 0.00729 2.08828 A17 2.05132 0.00026 -0.00466 -0.00096 -0.00571 2.04561 A18 2.04914 0.00019 -0.00376 0.00091 -0.00271 2.04643 D1 -1.13235 -0.00047 -0.01193 -0.02019 -0.03224 -1.16460 D2 1.07330 -0.00043 -0.00501 -0.02392 -0.02928 1.04402 D3 0.53750 0.00072 -0.00082 0.00815 0.00738 0.54489 D4 2.74315 0.00076 0.00611 0.00443 0.01035 2.75350 D5 -3.03239 0.00018 0.00957 -0.01259 -0.00316 -3.03555 D6 -0.82674 0.00022 0.01649 -0.01631 -0.00020 -0.82694 D7 1.77563 -0.00068 0.00455 -0.05146 -0.04609 1.72954 D8 -2.13961 -0.00059 -0.00342 -0.04582 -0.04857 -2.18818 D9 -2.69115 0.00088 0.01244 0.01330 0.02545 -2.66570 D10 -0.32320 0.00096 0.00448 0.01894 0.02296 -0.30024 D11 -0.12523 0.00004 0.02596 -0.01170 0.01399 -0.11124 D12 2.24272 0.00013 0.01799 -0.00605 0.01151 2.25422 D13 2.64389 0.00031 0.00910 -0.00407 0.00486 2.64875 D14 -0.01678 -0.00020 0.01473 -0.00655 0.00818 -0.00860 D15 0.08953 -0.00007 -0.00775 -0.00054 -0.00827 0.08126 D16 -2.57114 -0.00059 -0.00212 -0.00302 -0.00495 -2.57609 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.102608 0.001800 NO RMS Displacement 0.026722 0.001200 NO Predicted change in Energy=-2.825314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:56 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 -0.989410 0.396112 -0.163572 2 17 0 -0.917956 -1.518850 1.108883 3 17 0 -3.222616 0.344457 -0.521179 4 17 0 1.066100 0.142285 -1.065635 5 6 0 -1.072362 2.015625 0.770676 6 6 0 -0.940306 2.275347 -0.609861 7 1 0 0.008954 2.600711 -1.002685 8 1 0 -1.830424 2.586764 -1.142460 9 1 0 -2.005154 2.121625 1.302619 10 17 0 0.342414 2.357538 1.914571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.300289 0.000000 3 Cl 2.262247 3.382377 0.000000 4 Cl 2.259041 3.379996 4.327862 0.000000 5 C 1.871503 3.553975 3.014181 3.384443 0.000000 6 C 1.932126 4.165395 2.990844 2.963671 1.410949 7 H 2.561464 4.721087 3.970589 2.676823 2.157864 8 H 2.542534 4.770451 2.711481 3.790940 2.135637 9 H 2.481703 3.804286 2.822549 4.354195 1.079029 10 Cl 3.152717 4.155003 4.763907 3.783212 1.851213 6 7 8 9 10 6 C 0.000000 7 H 1.077620 0.000000 8 H 1.083029 1.844733 0.000000 9 H 2.194337 3.098481 2.495055 0.000000 10 Cl 2.832822 2.946304 3.757553 2.437461 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0052899 0.7724490 0.6725470 Leave Link 202 at Sat Feb 6 19:36:56 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.2072371404 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 19:36:56 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:56 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:56 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= -3411.12167553520 Leave Link 401 at Sat Feb 6 19:36:58 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.87941464909 DIIS: error= 3.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.87941464909 IErMin= 1 ErrMin= 3.04D-03 ErrMax= 3.04D-03 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.32D-04 MaxDP=7.94D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88001053325 Delta-E= -0.000595884158 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88001053325 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.982D-01 0.902D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.963D-01 0.904D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.39D-04 MaxDP=8.29D-03 DE=-5.96D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.87803326655 Delta-E= 0.001977266701 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88001053325 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.85D-03 BMatP= 1.71D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.881D+00 0.119D+00 Coeff: 0.000D+00 0.881D+00 0.119D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=4.15D-03 DE= 1.98D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.87991154397 Delta-E= -0.001878277422 Rises=F Damp=F DIIS: error= 3.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88001053325 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 1.52D-01 WtEn= 8.48D-01 Coeff-Com: -0.428D-02 0.500D+00-0.848D-01 0.589D+00 Coeff-En: 0.000D+00 0.596D+00 0.000D+00 0.404D+00 Coeff: -0.649D-03 0.581D+00-0.129D-01 0.432D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=2.75D-03 DE=-1.88D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88013940761 Delta-E= -0.000227863640 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88013940761 IErMin= 5 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: -0.970D-03-0.122D-01 0.169D+00-0.407D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.966D-03-0.122D-01 0.169D+00-0.406D+00 0.125D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=5.24D-04 DE=-2.28D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88014598807 Delta-E= -0.000006580463 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88014598807 IErMin= 6 ErrMin= 7.05D-05 ErrMax= 7.05D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 5.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.969D-01 0.883D-01-0.285D+00 0.580D+00 0.713D+00 Coeff: 0.250D-03-0.969D-01 0.883D-01-0.285D+00 0.580D+00 0.713D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=3.23D-04 DE=-6.58D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88014712362 Delta-E= -0.000001135543 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88014712362 IErMin= 7 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.313D-01-0.270D-01 0.391D-01-0.202D+00 0.255D+00 Coeff-Com: 0.966D+00 Coeff: 0.429D-03-0.313D-01-0.270D-01 0.391D-01-0.202D+00 0.255D+00 Coeff: 0.966D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=3.23D-04 DE=-1.14D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88014770632 Delta-E= -0.000000582704 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88014770632 IErMin= 8 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 5.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-04 0.165D-01-0.365D-01 0.998D-01-0.261D+00-0.937D-01 Coeff-Com: 0.404D+00 0.870D+00 Coeff: 0.998D-04 0.165D-01-0.365D-01 0.998D-01-0.261D+00-0.937D-01 Coeff: 0.404D+00 0.870D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=2.00D-04 DE=-5.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88014788536 Delta-E= -0.000000179042 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88014788536 IErMin= 9 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 7.51D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.224D-01-0.776D-02 0.365D-01-0.601D-01-0.158D+00 Coeff-Com: -0.184D+00 0.509D+00 0.842D+00 Coeff: -0.145D-03 0.224D-01-0.776D-02 0.365D-01-0.601D-01-0.158D+00 Coeff: -0.184D+00 0.509D+00 0.842D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=1.30D-04 DE=-1.79D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88014793632 Delta-E= -0.000000050954 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88014793632 IErMin=10 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 7.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.191D-02 0.364D-02-0.680D-02 0.228D-01-0.194D-01 Coeff-Com: -0.752D-01-0.295D-01 0.144D+00 0.959D+00 Coeff: -0.414D-04 0.191D-02 0.364D-02-0.680D-02 0.228D-01-0.194D-01 Coeff: -0.752D-01-0.295D-01 0.144D+00 0.959D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.86D-05 DE=-5.10D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88014793928 Delta-E= -0.000000002961 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88014793928 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05-0.238D-02 0.332D-02-0.957D-02 0.230D-01 0.149D-01 Coeff-Com: -0.105D-01-0.103D+00-0.648D-01 0.536D+00 0.614D+00 Coeff: -0.174D-05-0.238D-02 0.332D-02-0.957D-02 0.230D-01 0.149D-01 Coeff: -0.105D-01-0.103D+00-0.648D-01 0.536D+00 0.614D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=6.15D-06 DE=-2.96D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88014793969 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 6.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88014793969 IErMin=12 ErrMin= 6.40D-07 ErrMax= 6.40D-07 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-05-0.119D-02 0.568D-03-0.216D-02 0.427D-02 0.875D-02 Coeff-Com: 0.965D-02-0.332D-01-0.533D-01 0.421D-01 0.264D+00 0.760D+00 Coeff: 0.510D-05-0.119D-02 0.568D-03-0.216D-02 0.427D-02 0.875D-02 Coeff: 0.965D-02-0.332D-01-0.533D-01 0.421D-01 0.264D+00 0.760D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=2.15D-06 DE=-4.07D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88014793973 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88014793973 IErMin=13 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05 0.298D-04-0.349D-03 0.901D-03-0.235D-02 0.835D-03 Coeff-Com: 0.533D-02 0.403D-02-0.953D-02-0.702D-01 0.485D-02 0.283D+00 Coeff-Com: 0.784D+00 Coeff: 0.112D-05 0.298D-04-0.349D-03 0.901D-03-0.235D-02 0.835D-03 Coeff: 0.533D-02 0.403D-02-0.953D-02-0.702D-01 0.485D-02 0.283D+00 Coeff: 0.784D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.44D-08 MaxDP=8.98D-07 DE=-4.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88014793975 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.88014793975 IErMin=14 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 4.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-06 0.193D-03-0.177D-03 0.544D-03-0.116D-02-0.105D-02 Coeff-Com: -0.475D-03 0.564D-02 0.655D-02-0.234D-01-0.366D-01-0.490D-01 Coeff-Com: 0.176D+00 0.923D+00 Coeff: -0.524D-06 0.193D-03-0.177D-03 0.544D-03-0.116D-02-0.105D-02 Coeff: -0.475D-03 0.564D-02 0.655D-02-0.234D-01-0.366D-01-0.490D-01 Coeff: 0.176D+00 0.923D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=4.33D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88014793976 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.88014793976 IErMin=15 ErrMin= 3.94D-08 ErrMax= 3.94D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 7.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-06 0.107D-03-0.431D-04 0.167D-03-0.275D-03-0.708D-03 Coeff-Com: -0.113D-02 0.237D-02 0.512D-02-0.120D-02-0.197D-01-0.722D-01 Coeff-Com: -0.408D-01 0.447D+00 0.682D+00 Coeff: -0.578D-06 0.107D-03-0.431D-04 0.167D-03-0.275D-03-0.708D-03 Coeff: -0.113D-02 0.237D-02 0.512D-02-0.120D-02-0.197D-01-0.722D-01 Coeff: -0.408D-01 0.447D+00 0.682D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.90D-07 DE=-9.09D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3410.88014793976 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3410.88014793976 IErMin=16 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 4.13D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.896D-07-0.392D-04 0.413D-04-0.117D-03 0.251D-03 0.227D-03 Coeff-Com: 0.596D-04-0.127D-02-0.123D-02 0.533D-02 0.779D-02 0.752D-02 Coeff-Com: -0.400D-01-0.186D+00 0.348D-01 0.117D+01 Coeff: 0.896D-07-0.392D-04 0.413D-04-0.117D-03 0.251D-03 0.227D-03 Coeff: 0.596D-04-0.127D-02-0.123D-02 0.533D-02 0.779D-02 0.752D-02 Coeff: -0.400D-01-0.186D+00 0.348D-01 0.117D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.00D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3410.88014793975 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -3410.88014793976 IErMin=17 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 9.33D-15 BMatP= 4.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.36D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.56D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.133D-04-0.124D-04 0.284D-04 0.104D-03 0.164D-03-0.347D-03 Coeff-Com: -0.575D-03-0.381D-03 0.296D-02 0.117D-01 0.156D-01-0.411D-01 Coeff-Com: -0.148D+00-0.263D+00 0.142D+01 Coeff: -0.133D-04-0.124D-04 0.284D-04 0.104D-03 0.164D-03-0.347D-03 Coeff: -0.575D-03-0.381D-03 0.296D-02 0.117D-01 0.156D-01-0.411D-01 Coeff: -0.148D+00-0.263D+00 0.142D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=1.37D-07 DE= 9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88014794 A.U. after 17 cycles Convg = 0.7331D-08 -V/T = 2.0038 KE= 3.398119106405D+03 PE=-1.006267165832D+04 EE= 2.289465166839D+03 Leave Link 502 at Sat Feb 6 19:37:27 2010, MaxMem= 33554432 cpu: 28.5 (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 19:37:27 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 19:37:27 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:37:34 2010, MaxMem= 33554432 cpu: 6.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.33157402D+00 1.08370273D+00-4.35529411D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000112356 0.002022040 -0.002066267 2 17 0.000245409 -0.001499757 0.001356314 3 17 0.000453718 -0.000469227 -0.000185545 4 17 -0.000621877 -0.000422678 0.000349088 5 6 -0.000980740 -0.000420432 -0.000768123 6 6 -0.001243647 0.000812266 0.000521712 7 1 0.001505681 -0.000279920 0.000052711 8 1 -0.000362671 -0.000008157 0.000290806 9 1 0.000169385 0.000114680 0.000214835 10 17 0.000722386 0.000151185 0.000234469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066267 RMS 0.000839182 Leave Link 716 at Sat Feb 6 19:37:34 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 0.002007266 RMS 0.000566706 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 = .56671D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -3.15D-04 DEPred=-2.83D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.1474D+00 3.9027D-01 Trust test= 1.11D+00 RLast= 1.30D-01 DXMaxT set to 6.82D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.02423 0.02851 0.03211 0.03591 Eigenvalues --- 0.04170 0.05482 0.05845 0.07338 0.08011 Eigenvalues --- 0.10047 0.10997 0.12940 0.13397 0.16873 Eigenvalues --- 0.17527 0.21511 0.23412 0.27235 0.29385 Eigenvalues --- 0.37194 0.40953 0.44255 0.506771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.99078374D-05 EMin= 6.27052774D-03 Quartic linear search produced a step of 0.08549. Iteration 1 RMS(Cart)= 0.00550731 RMS(Int)= 0.00004690 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00004474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34692 0.00201 0.00145 0.01565 0.01710 4.36401 R2 4.27503 -0.00041 -0.00047 -0.00523 -0.00570 4.26933 R3 4.26897 -0.00066 0.00135 -0.00199 -0.00064 4.26833 R4 3.53663 0.00012 0.00069 0.00213 0.00282 3.53945 R5 3.65119 0.00039 0.00006 0.00021 0.00025 3.65144 R6 2.66631 -0.00065 0.00089 -0.00080 0.00011 2.66641 R7 2.03907 -0.00003 0.00018 0.00010 0.00028 2.03935 R8 3.49829 0.00073 -0.00129 0.00404 0.00275 3.50104 R9 2.03641 0.00122 -0.00010 0.00219 0.00209 2.03850 R10 2.04663 0.00015 0.00033 0.00080 0.00113 2.04776 A1 1.67006 -0.00029 0.00253 -0.00046 0.00221 1.67227 A2 1.67004 -0.00040 0.00040 -0.00329 -0.00304 1.66700 A3 2.03268 -0.00066 -0.00373 -0.00010 -0.00379 2.02888 A4 2.78383 -0.00094 -0.00383 -0.00037 -0.00421 2.77962 A5 1.62574 0.00094 0.00172 0.00447 0.00623 1.63197 A6 1.58158 0.00081 0.00045 0.00132 0.00187 1.58345 A7 1.91442 0.00062 -0.00136 -0.00033 -0.00174 1.91268 A8 1.56472 0.00075 -0.00100 0.00322 0.00213 1.56685 A9 1.94918 0.00041 -0.00207 0.00280 0.00072 1.94991 A10 2.02019 -0.00053 0.00146 -0.00149 -0.00003 2.02016 A11 2.14741 0.00015 -0.00072 0.00250 0.00183 2.14924 A12 2.09332 -0.00032 0.00056 -0.00207 -0.00157 2.09175 A13 1.91548 0.00009 0.00060 -0.00079 -0.00018 1.91530 A14 1.98259 -0.00073 0.00191 -0.00511 -0.00319 1.97940 A15 1.95236 0.00032 -0.00178 -0.00068 -0.00246 1.94990 A16 2.08828 -0.00037 0.00062 -0.00159 -0.00098 2.08730 A17 2.04561 0.00001 -0.00049 -0.00057 -0.00106 2.04455 A18 2.04643 0.00047 -0.00023 0.00410 0.00387 2.05030 D1 -1.16460 -0.00007 -0.00276 0.00319 0.00040 -1.16420 D2 1.04402 -0.00004 -0.00250 0.00331 0.00077 1.04479 D3 0.54489 -0.00001 0.00063 0.00494 0.00557 0.55046 D4 2.75350 0.00003 0.00088 0.00507 0.00594 2.75944 D5 -3.03555 0.00039 -0.00027 0.00751 0.00723 -3.02832 D6 -0.82694 0.00042 -0.00002 0.00764 0.00760 -0.81934 D7 1.72954 -0.00023 -0.00394 0.00306 -0.00081 1.72873 D8 -2.18818 0.00006 -0.00415 0.00328 -0.00081 -2.18900 D9 -2.66570 0.00033 0.00218 0.00510 0.00724 -2.65846 D10 -0.30024 0.00062 0.00196 0.00532 0.00724 -0.29299 D11 -0.11124 -0.00042 0.00120 0.00411 0.00528 -0.10596 D12 2.25422 -0.00013 0.00098 0.00433 0.00528 2.25950 D13 2.64875 0.00014 0.00042 0.00254 0.00295 2.65170 D14 -0.00860 -0.00022 0.00070 -0.00286 -0.00215 -0.01075 D15 0.08126 0.00029 -0.00071 0.00359 0.00289 0.08415 D16 -2.57609 -0.00007 -0.00042 -0.00180 -0.00221 -2.57830 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.023118 0.001800 NO RMS Displacement 0.005505 0.001200 NO Predicted change in Energy=-3.713869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:34 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 -0.992452 0.397614 -0.166450 2 17 0 -0.917580 -1.522176 1.114889 3 17 0 -3.220963 0.341079 -0.533412 4 17 0 1.065304 0.141264 -1.061801 5 6 0 -1.071887 2.016897 0.771484 6 6 0 -0.942471 2.277817 -0.609134 7 1 0 0.008424 2.600152 -1.003529 8 1 0 -1.834913 2.588862 -1.139269 9 1 0 -2.002661 2.122879 1.307257 10 17 0 0.348439 2.357228 1.911322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309335 0.000000 3 Cl 2.259230 3.390309 0.000000 4 Cl 2.258701 3.381840 4.323333 0.000000 5 C 1.872995 3.559042 3.021531 3.383270 0.000000 6 C 1.932260 4.172867 2.991356 2.966635 1.411004 7 H 2.560005 4.726390 3.969050 2.677036 2.158223 8 H 2.541198 4.777381 2.709378 3.795787 2.135493 9 H 2.483722 3.807996 2.836747 4.353349 1.079179 10 Cl 3.155189 4.157750 4.773072 3.776752 1.852669 6 7 8 9 10 6 C 0.000000 7 H 1.078725 0.000000 8 H 1.083626 1.848363 0.000000 9 H 2.195578 3.100320 2.496152 0.000000 10 Cl 2.832923 2.944652 3.758562 2.438747 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0055714 0.7703509 0.6718380 Leave Link 202 at Sat Feb 6 19:37:34 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.5728610395 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 19:37:34 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:34 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 19:37:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3411.12205118900 Leave Link 401 at Sat Feb 6 19:37:36 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88016616328 DIIS: error= 6.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88016616328 IErMin= 1 ErrMin= 6.19D-04 ErrMax= 6.19D-04 EMaxC= 1.00D-01 BMatC= 6.47D-05 BMatP= 6.47D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88019135505 Delta-E= -0.000025191766 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88019135505 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 5.17D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 6.47D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: 0.158D+00 0.842D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.157D+00 0.843D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.84D-03 DE=-2.52D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88007482026 Delta-E= 0.000116534795 Rises=F Damp=F DIIS: error= 2.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88019135505 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 1.09D-05 IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01 Coeff-Com: -0.107D-02 0.823D+00 0.178D+00 Coeff-En: 0.000D+00 0.875D+00 0.125D+00 Coeff: -0.179D-03 0.866D+00 0.134D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.31D-05 MaxDP=1.06D-03 DE= 1.17D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88018716285 Delta-E= -0.000112342597 Rises=F Damp=F DIIS: error= 7.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88019135505 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 7.26D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.09D-05 IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 Coeff-Com: -0.555D-02 0.474D+00-0.779D-01 0.609D+00 Coeff-En: 0.000D+00 0.575D+00 0.000D+00 0.425D+00 Coeff: -0.150D-02 0.547D+00-0.211D-01 0.475D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=5.68D-04 DE=-1.12D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88019835329 Delta-E= -0.000011190439 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88019835329 IErMin= 5 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03-0.263D-01 0.623D-01-0.205D+00 0.117D+01 Coeff: -0.776D-03-0.263D-01 0.623D-01-0.205D+00 0.117D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=4.59D-05 DE=-1.12D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88019840369 Delta-E= -0.000000050398 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88019840369 IErMin= 6 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 8.67D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.892D-01 0.496D-01-0.218D+00 0.704D+00 0.553D+00 Coeff: 0.453D-03-0.892D-01 0.496D-01-0.218D+00 0.704D+00 0.553D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.95D-05 DE=-5.04D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88019842084 Delta-E= -0.000000017154 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88019842084 IErMin= 7 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 8.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.628D-02-0.700D-02 0.142D-01-0.161D+00 0.802D-01 Coeff-Com: 0.108D+01 Coeff: 0.205D-03-0.628D-02-0.700D-02 0.142D-01-0.161D+00 0.802D-01 Coeff: 0.108D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.28D-05 DE=-1.72D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88019842617 Delta-E= -0.000000005330 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88019842617 IErMin= 8 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 6.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-04 0.122D-01-0.113D-01 0.407D-01-0.177D+00-0.711D-01 Coeff-Com: 0.414D+00 0.793D+00 Coeff: 0.186D-04 0.122D-01-0.113D-01 0.407D-01-0.177D+00-0.711D-01 Coeff: 0.414D+00 0.793D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=1.20D-05 DE=-5.33D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88019842773 Delta-E= -0.000000001561 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88019842773 IErMin= 9 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-04 0.103D-01-0.348D-02 0.178D-01-0.347D-01-0.793D-01 Coeff-Com: -0.205D+00 0.443D+00 0.851D+00 Coeff: -0.789D-04 0.103D-01-0.348D-02 0.178D-01-0.347D-01-0.793D-01 Coeff: -0.205D+00 0.443D+00 0.851D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=1.02D-05 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88019842846 Delta-E= -0.000000000729 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88019842846 IErMin=10 ErrMin= 8.19D-07 ErrMax= 8.19D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 7.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04-0.119D-02 0.279D-02-0.759D-02 0.387D-01 0.589D-02 Coeff-Com: -0.148D+00-0.127D+00 0.892D-01 0.115D+01 Coeff: -0.266D-04-0.119D-02 0.279D-02-0.759D-02 0.387D-01 0.589D-02 Coeff: -0.148D+00-0.127D+00 0.892D-01 0.115D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=6.30D-06 DE=-7.29D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88019842866 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88019842866 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-05-0.269D-02 0.165D-02-0.642D-02 0.207D-01 0.203D-01 Coeff-Com: -0.998D-02-0.144D+00-0.174D+00 0.483D+00 0.811D+00 Coeff: 0.665D-05-0.269D-02 0.165D-02-0.642D-02 0.207D-01 0.203D-01 Coeff: -0.998D-02-0.144D+00-0.174D+00 0.483D+00 0.811D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.15D-06 DE=-1.96D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88019842867 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88019842867 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 9.29D-13 BMatP= 5.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-05-0.258D-03-0.311D-03 0.421D-03-0.434D-02 0.317D-02 Coeff-Com: 0.325D-01-0.104D-01-0.709D-01-0.988D-01 0.243D+00 0.906D+00 Coeff: 0.562D-05-0.258D-03-0.311D-03 0.421D-03-0.434D-02 0.317D-02 Coeff: 0.325D-01-0.104D-01-0.709D-01-0.988D-01 0.243D+00 0.906D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=7.55D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88019842868 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88019842868 IErMin=13 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.57D-13 BMatP= 9.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-07 0.431D-03-0.313D-03 0.118D-02-0.454D-02-0.330D-02 Coeff-Com: 0.106D-01 0.227D-01 0.122D-01-0.113D+00-0.785D-01 0.267D+00 Coeff-Com: 0.886D+00 Coeff: -0.471D-07 0.431D-03-0.313D-03 0.118D-02-0.454D-02-0.330D-02 Coeff: 0.106D-01 0.227D-01 0.122D-01-0.113D+00-0.785D-01 0.267D+00 Coeff: 0.886D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=2.65D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88019842868 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.88019842868 IErMin=14 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 1.88D-14 BMatP= 4.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-06 0.271D-03-0.149D-03 0.655D-03-0.226D-02-0.201D-02 Coeff-Com: 0.245D-02 0.116D-01 0.116D-01-0.361D-01-0.641D-01 0.285D-02 Coeff-Com: 0.379D+00 0.696D+00 Coeff: -0.807D-06 0.271D-03-0.149D-03 0.655D-03-0.226D-02-0.201D-02 Coeff: 0.245D-02 0.116D-01 0.116D-01-0.361D-01-0.641D-01 0.285D-02 Coeff: 0.379D+00 0.696D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=8.40D-08 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88019843 A.U. after 14 cycles Convg = 0.5400D-08 -V/T = 2.0038 KE= 3.398107783818D+03 PE=-1.006138947996D+04 EE= 2.288828636674D+03 Leave Link 502 at Sat Feb 6 19:37:59 2010, MaxMem= 33554432 cpu: 22.9 (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 19:37:59 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 19:37:59 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 19:38:07 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32630154D+00 1.09816332D+00-4.40575094D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000894060 0.001126910 -0.000887831 2 17 0.000023242 -0.000244893 0.000543877 3 17 0.000083729 -0.000384914 -0.000079814 4 17 -0.000693192 -0.000301486 0.000247031 5 6 -0.000566877 -0.000713412 -0.000764035 6 6 -0.001016998 0.000546448 0.000252882 7 1 0.000648323 -0.000251050 0.000209935 8 1 0.000178701 0.000079077 0.000339947 9 1 0.000189015 0.000105383 0.000103049 10 17 0.000259997 0.000037939 0.000034958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126910 RMS 0.000504235 Leave Link 716 at Sat Feb 6 19:38:07 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 0.000854034 RMS 0.000373560 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 = .37356D-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 15 16 17 DE= -5.05D-05 DEPred=-3.71D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 2.91D-02 DXNew= 1.1474D+00 8.7371D-02 Trust test= 1.36D+00 RLast= 2.91D-02 DXMaxT set to 6.82D-01 Eigenvalues --- 0.00624 0.02286 0.02852 0.03152 0.03566 Eigenvalues --- 0.04170 0.05429 0.05918 0.07139 0.08063 Eigenvalues --- 0.08973 0.11062 0.12999 0.13664 0.16427 Eigenvalues --- 0.17694 0.21526 0.23498 0.23926 0.29732 Eigenvalues --- 0.37223 0.40961 0.44359 0.486631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.41593419D-05. DIIS coeffs: 1.58013 -0.58013 Iteration 1 RMS(Cart)= 0.00697774 RMS(Int)= 0.00002413 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36401 0.00051 0.00992 -0.00057 0.00935 4.37336 R2 4.26933 -0.00006 -0.00331 -0.00066 -0.00396 4.26536 R3 4.26833 -0.00070 -0.00037 -0.00220 -0.00257 4.26576 R4 3.53945 -0.00044 0.00164 -0.00360 -0.00196 3.53749 R5 3.65144 0.00027 0.00015 -0.00037 -0.00022 3.65122 R6 2.66641 -0.00061 0.00006 0.00039 0.00045 2.66686 R7 2.03935 -0.00010 0.00016 -0.00002 0.00015 2.03950 R8 3.50104 0.00023 0.00160 0.00019 0.00179 3.50282 R9 2.03850 0.00042 0.00121 -0.00041 0.00080 2.03930 R10 2.04776 -0.00029 0.00065 -0.00060 0.00005 2.04781 A1 1.67227 -0.00027 0.00128 0.00051 0.00184 1.67412 A2 1.66700 -0.00023 -0.00177 0.00123 -0.00055 1.66646 A3 2.02888 -0.00067 -0.00220 -0.00795 -0.01016 2.01873 A4 2.77962 -0.00085 -0.00244 -0.00743 -0.00987 2.76975 A5 1.63197 0.00065 0.00362 0.00380 0.00743 1.63940 A6 1.58345 0.00066 0.00108 0.00222 0.00333 1.58677 A7 1.91268 0.00058 -0.00101 0.00164 0.00063 1.91331 A8 1.56685 0.00058 0.00124 0.00154 0.00278 1.56963 A9 1.94991 0.00031 0.00042 0.00061 0.00103 1.95094 A10 2.02016 -0.00049 -0.00001 0.00074 0.00073 2.02089 A11 2.14924 0.00013 0.00106 -0.00046 0.00060 2.14984 A12 2.09175 -0.00030 -0.00091 0.00027 -0.00064 2.09111 A13 1.91530 0.00007 -0.00011 -0.00091 -0.00102 1.91428 A14 1.97940 -0.00048 -0.00185 -0.00011 -0.00196 1.97743 A15 1.94990 0.00043 -0.00143 0.00115 -0.00028 1.94962 A16 2.08730 -0.00019 -0.00057 -0.00077 -0.00134 2.08596 A17 2.04455 0.00004 -0.00062 -0.00016 -0.00078 2.04377 A18 2.05030 0.00020 0.00225 0.00072 0.00296 2.05326 D1 -1.16420 -0.00001 0.00023 -0.00111 -0.00085 -1.16505 D2 1.04479 -0.00006 0.00045 -0.00121 -0.00074 1.04405 D3 0.55046 -0.00008 0.00323 0.00033 0.00355 0.55400 D4 2.75944 -0.00012 0.00345 0.00023 0.00366 2.76310 D5 -3.02832 0.00025 0.00420 0.00049 0.00468 -3.02364 D6 -0.81934 0.00021 0.00441 0.00039 0.00480 -0.81454 D7 1.72873 -0.00011 -0.00047 0.00092 0.00045 1.72918 D8 -2.18900 0.00015 -0.00047 0.00305 0.00258 -2.18642 D9 -2.65846 0.00014 0.00420 0.00192 0.00612 -2.65233 D10 -0.29299 0.00040 0.00420 0.00405 0.00825 -0.28474 D11 -0.10596 -0.00044 0.00306 -0.00163 0.00144 -0.10452 D12 2.25950 -0.00018 0.00306 0.00050 0.00357 2.26307 D13 2.65170 0.00004 0.00171 -0.00080 0.00091 2.65261 D14 -0.01075 -0.00013 -0.00125 -0.00051 -0.00176 -0.01251 D15 0.08415 0.00024 0.00168 0.00177 0.00344 0.08759 D16 -2.57830 0.00007 -0.00128 0.00205 0.00077 -2.57753 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.026010 0.001800 NO RMS Displacement 0.006987 0.001200 NO Predicted change in Energy=-1.975107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:07 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 -0.994733 0.399324 -0.170645 2 17 0 -0.916591 -1.515240 1.127139 3 17 0 -3.219298 0.334694 -0.547176 4 17 0 1.062099 0.138703 -1.063455 5 6 0 -1.070965 2.014995 0.771702 6 6 0 -0.943951 2.280514 -0.608504 7 1 0 0.007947 2.601434 -1.002793 8 1 0 -1.837697 2.593653 -1.135254 9 1 0 -2.000123 2.120913 1.310442 10 17 0 0.352550 2.352626 1.909901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314283 0.000000 3 Cl 2.257132 3.395298 0.000000 4 Cl 2.257341 3.383702 4.316864 0.000000 5 C 1.871957 3.551440 3.029552 3.382046 0.000000 6 C 1.932143 4.173841 2.994525 2.969607 1.411241 7 H 2.558735 4.726350 3.969988 2.679544 2.157961 8 H 2.540893 4.780153 2.712481 3.800099 2.135229 9 H 2.483606 3.798585 2.850914 4.352211 1.079256 10 Cl 3.155826 4.145338 4.781985 3.774356 1.853614 6 7 8 9 10 6 C 0.000000 7 H 1.079149 0.000000 8 H 1.083653 1.850407 0.000000 9 H 2.196207 3.100694 2.496256 0.000000 10 Cl 2.833457 2.943543 3.758756 2.438875 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0061901 0.7685317 0.6730876 Leave Link 202 at Sat Feb 6 19:38:07 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.4735972563 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 19:38:07 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:07 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 19:38:07 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= -3411.12264730120 Leave Link 401 at Sat Feb 6 19:38:09 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88018792949 DIIS: error= 7.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88018792949 IErMin= 1 ErrMin= 7.51D-04 ErrMax= 7.51D-04 EMaxC= 1.00D-01 BMatC= 8.48D-05 BMatP= 8.48D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.41D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88022288002 Delta-E= -0.000034950524 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88022288002 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 8.48D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.577D-01 0.942D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.575D-01 0.943D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=9.75D-05 MaxDP=1.44D-03 DE=-3.50D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88015367134 Delta-E= 0.000069208678 Rises=F Damp=F DIIS: error= 1.94D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88022288002 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 4.96D-06 IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01 Coeff-Com: -0.691D-02 0.847D+00 0.160D+00 Coeff-En: 0.000D+00 0.897D+00 0.103D+00 Coeff: -0.128D-02 0.887D+00 0.114D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.58D-05 MaxDP=8.18D-04 DE= 6.92D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88021987398 Delta-E= -0.000066202642 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3410.88022288002 IErMin= 2 ErrMin= 3.64D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 4.96D-06 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 Coeff-Com: -0.493D-02 0.388D+00-0.158D+00 0.775D+00 Coeff-En: 0.000D+00 0.603D+00 0.000D+00 0.397D+00 Coeff: -0.144D-02 0.540D+00-0.463D-01 0.508D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=3.64D-04 DE=-6.62D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88022641910 Delta-E= -0.000006545123 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88022641910 IErMin= 5 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 4.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03-0.104D+00 0.133D+00-0.420D+00 0.139D+01 Coeff: 0.374D-03-0.104D+00 0.133D+00-0.420D+00 0.139D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=6.55D-05 DE=-6.55D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88022648197 Delta-E= -0.000000062870 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88022648197 IErMin= 6 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.827D-01 0.837D-01-0.290D+00 0.786D+00 0.502D+00 Coeff: 0.536D-03-0.827D-01 0.837D-01-0.290D+00 0.786D+00 0.502D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.91D-05 DE=-6.29D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88022648980 Delta-E= -0.000000007831 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88022648980 IErMin= 7 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-04 0.450D-02-0.129D-01 0.269D-01-0.184D+00 0.145D+00 Coeff-Com: 0.102D+01 Coeff: 0.943D-04 0.450D-02-0.129D-01 0.269D-01-0.184D+00 0.145D+00 Coeff: 0.102D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.18D-05 DE=-7.83D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88022649176 Delta-E= -0.000000001953 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88022649176 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 6.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-04 0.119D-01-0.151D-01 0.468D-01-0.173D+00-0.447D-02 Coeff-Com: 0.400D+00 0.734D+00 Coeff: -0.215D-04 0.119D-01-0.151D-01 0.468D-01-0.173D+00-0.447D-02 Coeff: 0.400D+00 0.734D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=4.38D-06 DE=-1.95D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88022649215 Delta-E= -0.000000000390 Rises=F Damp=F DIIS: error= 8.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88022649215 IErMin= 9 ErrMin= 8.20D-07 ErrMax= 8.20D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-04 0.316D-02-0.255D-02 0.112D-01-0.167D-01-0.403D-01 Coeff-Com: -0.107D+00 0.297D+00 0.855D+00 Coeff: -0.270D-04 0.316D-02-0.255D-02 0.112D-01-0.167D-01-0.403D-01 Coeff: -0.107D+00 0.297D+00 0.855D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=3.58D-06 DE=-3.90D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88022649230 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88022649230 IErMin=10 ErrMin= 5.16D-07 ErrMax= 5.16D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-05-0.226D-02 0.347D-02-0.980D-02 0.466D-01-0.176D-01 Coeff-Com: -0.168D+00-0.917D-01 0.360D+00 0.879D+00 Coeff: -0.596D-05-0.226D-02 0.347D-02-0.980D-02 0.466D-01-0.176D-01 Coeff: -0.168D+00-0.917D-01 0.360D+00 0.879D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=2.81D-06 DE=-1.51D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88022649237 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88022649237 IErMin=11 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-05-0.162D-02 0.192D-02-0.681D-02 0.157D-01 0.929D-02 Coeff-Com: 0.263D-03-0.132D+00-0.252D+00 0.271D+00 0.109D+01 Coeff: 0.690D-05-0.162D-02 0.192D-02-0.681D-02 0.157D-01 0.929D-02 Coeff: 0.263D-03-0.132D+00-0.252D+00 0.271D+00 0.109D+01 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.32D-06 DE=-6.73D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88022649239 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88022649239 IErMin=12 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05-0.144D-03 0.160D-03-0.827D-03-0.306D-02 0.748D-02 Coeff-Com: 0.347D-01-0.362D-01-0.186D+00-0.472D-01 0.442D+00 0.788D+00 Coeff: 0.303D-05-0.144D-03 0.160D-03-0.827D-03-0.306D-02 0.748D-02 Coeff: 0.347D-01-0.362D-01-0.186D+00-0.472D-01 0.442D+00 0.788D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=7.63D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88022649238 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3410.88022649239 IErMin=13 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 9.38D-14 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-06 0.495D-03-0.634D-03 0.202D-02-0.734D-02 0.880D-03 Coeff-Com: 0.195D-01 0.198D-01-0.228D-01-0.835D-01-0.923D-01 0.348D+00 Coeff-Com: 0.816D+00 Coeff: -0.985D-06 0.495D-03-0.634D-03 0.202D-02-0.734D-02 0.880D-03 Coeff: 0.195D-01 0.198D-01-0.228D-01-0.835D-01-0.923D-01 0.348D+00 Coeff: 0.816D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=2.98D-07 DE= 1.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88022649239 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3410.88022649239 IErMin=14 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 9.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-06 0.259D-03-0.332D-03 0.108D-02-0.288D-02-0.666D-03 Coeff-Com: 0.442D-02 0.141D-01 0.157D-01-0.321D-01-0.113D+00 0.492D-01 Coeff-Com: 0.385D+00 0.679D+00 Coeff: -0.988D-06 0.259D-03-0.332D-03 0.108D-02-0.288D-02-0.666D-03 Coeff: 0.442D-02 0.141D-01 0.157D-01-0.321D-01-0.113D+00 0.492D-01 Coeff: 0.385D+00 0.679D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.16D-09 MaxDP=9.16D-08 DE=-4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88022649 A.U. after 14 cycles Convg = 0.6164D-08 -V/T = 2.0038 KE= 3.398102649570D+03 PE=-1.006117999885D+04 EE= 2.288723525527D+03 Leave Link 502 at Sat Feb 6 19:38:32 2010, MaxMem= 33554432 cpu: 22.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:38:32 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 19:38:32 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 19:38:38 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32440254D+00 1.10347985D+00-4.45383629D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001321849 0.000290192 -0.000371230 2 17 -0.000105257 0.000334295 0.000099928 3 17 -0.000118403 -0.000168648 0.000006229 4 17 -0.000548646 -0.000214535 0.000128728 5 6 -0.000472156 -0.000405224 -0.000493224 6 6 -0.000835065 0.000130717 0.000350398 7 1 0.000264618 -0.000170393 0.000154495 8 1 0.000327307 0.000177795 0.000214348 9 1 0.000139288 0.000052018 0.000043026 10 17 0.000026465 -0.000026217 -0.000132699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321849 RMS 0.000379755 Leave Link 716 at Sat Feb 6 19:38:38 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 0.000670984 RMS 0.000269942 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 = .26994D-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 15 16 17 18 DE= -2.81D-05 DEPred=-1.98D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.1474D+00 7.5335D-02 Trust test= 1.42D+00 RLast= 2.51D-02 DXMaxT set to 6.82D-01 Eigenvalues --- 0.00605 0.02188 0.02830 0.03144 0.03781 Eigenvalues --- 0.04161 0.05184 0.05653 0.06721 0.08053 Eigenvalues --- 0.08797 0.11071 0.12760 0.14054 0.15874 Eigenvalues --- 0.17791 0.19672 0.22644 0.24364 0.30069 Eigenvalues --- 0.37237 0.40233 0.42815 0.476841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-8.38762008D-06. DIIS coeffs: 2.37563 -1.92042 0.54480 Iteration 1 RMS(Cart)= 0.00970109 RMS(Int)= 0.00010818 Iteration 2 RMS(Cart)= 0.00008038 RMS(Int)= 0.00003916 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37336 -0.00022 0.00355 -0.00100 0.00255 4.37591 R2 4.26536 0.00012 -0.00235 -0.00048 -0.00283 4.26253 R3 4.26576 -0.00053 -0.00319 -0.00165 -0.00483 4.26092 R4 3.53749 -0.00036 -0.00423 0.00192 -0.00231 3.53518 R5 3.65122 0.00013 -0.00044 -0.00105 -0.00149 3.64973 R6 2.66686 -0.00054 0.00056 -0.00098 -0.00043 2.66643 R7 2.03950 -0.00009 0.00005 0.00001 0.00006 2.03956 R8 3.50282 -0.00007 0.00096 0.00005 0.00101 3.50383 R9 2.03930 0.00013 -0.00004 0.00064 0.00060 2.03990 R10 2.04781 -0.00032 -0.00055 0.00016 -0.00039 2.04742 A1 1.67412 -0.00012 0.00133 -0.00120 0.00013 1.67425 A2 1.66646 -0.00011 0.00091 0.00170 0.00272 1.66918 A3 2.01873 -0.00052 -0.01190 -0.00403 -0.01593 2.00279 A4 2.76975 -0.00067 -0.01128 -0.00378 -0.01507 2.75468 A5 1.63940 0.00019 0.00683 -0.00068 0.00613 1.64553 A6 1.58677 0.00033 0.00356 -0.00102 0.00249 1.58927 A7 1.91331 0.00052 0.00181 0.00269 0.00454 1.91785 A8 1.56963 0.00043 0.00266 0.00310 0.00583 1.57546 A9 1.95094 0.00027 0.00102 0.00066 0.00168 1.95261 A10 2.02089 -0.00043 0.00101 -0.00079 0.00022 2.02110 A11 2.14984 0.00015 -0.00017 0.00116 0.00091 2.15075 A12 2.09111 -0.00028 -0.00003 -0.00099 -0.00095 2.09016 A13 1.91428 0.00008 -0.00130 0.00032 -0.00098 1.91330 A14 1.97743 -0.00035 -0.00096 -0.00187 -0.00284 1.97459 A15 1.94962 0.00043 0.00095 0.00212 0.00309 1.95270 A16 2.08596 -0.00003 -0.00131 -0.00072 -0.00203 2.08392 A17 2.04377 -0.00001 -0.00049 -0.00013 -0.00063 2.04314 A18 2.05326 0.00004 0.00196 0.00011 0.00208 2.05534 D1 -1.16505 0.00002 -0.00139 0.00399 0.00270 -1.16235 D2 1.04405 0.00000 -0.00143 0.00435 0.00302 1.04707 D3 0.55400 -0.00009 0.00184 0.00174 0.00354 0.55755 D4 2.76310 -0.00011 0.00180 0.00210 0.00387 2.76697 D5 -3.02364 0.00011 0.00250 0.00235 0.00485 -3.01879 D6 -0.81454 0.00009 0.00246 0.00271 0.00517 -0.80937 D7 1.72918 0.00002 0.00106 0.00984 0.01084 1.74002 D8 -2.18642 0.00016 0.00399 0.01029 0.01422 -2.17220 D9 -2.65233 -0.00002 0.00448 0.00019 0.00470 -2.64763 D10 -0.28474 0.00012 0.00741 0.00064 0.00808 -0.27666 D11 -0.10452 -0.00034 -0.00090 -0.00060 -0.00147 -0.10599 D12 2.26307 -0.00020 0.00203 -0.00015 0.00191 2.26498 D13 2.65261 0.00001 -0.00035 0.00137 0.00101 2.65362 D14 -0.01251 0.00002 -0.00125 0.00297 0.00172 -0.01080 D15 0.08759 0.00013 0.00316 0.00028 0.00343 0.09102 D16 -2.57753 0.00013 0.00226 0.00188 0.00414 -2.57340 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.031426 0.001800 NO RMS Displacement 0.009717 0.001200 NO Predicted change in Energy=-1.216898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:38 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 -0.994297 0.400728 -0.176931 2 17 0 -0.917477 -1.499800 1.143769 3 17 0 -3.215552 0.326987 -0.562250 4 17 0 1.058764 0.133042 -1.069870 5 6 0 -1.070492 2.011247 0.771789 6 6 0 -0.945919 2.282919 -0.607211 7 1 0 0.006911 2.603817 -1.000136 8 1 0 -1.840211 2.600783 -1.129765 9 1 0 -1.998081 2.115288 1.313653 10 17 0 0.355592 2.346606 1.908310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.315633 0.000000 3 Cl 2.255634 3.395409 0.000000 4 Cl 2.254784 3.387018 4.308720 0.000000 5 C 1.870734 3.534011 3.036062 3.384241 0.000000 6 C 1.931353 4.168417 2.996486 2.975697 1.411015 7 H 2.556108 4.721281 3.969883 2.686259 2.156769 8 H 2.542383 4.778617 2.717312 3.807544 2.134462 9 H 2.483775 3.776959 2.863436 4.353708 1.079289 10 Cl 3.155451 4.123113 4.789112 3.776754 1.854147 6 7 8 9 10 6 C 0.000000 7 H 1.079467 0.000000 8 H 1.083448 1.851668 0.000000 9 H 2.196558 3.100367 2.496182 0.000000 10 Cl 2.832990 2.940543 3.757134 2.438627 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0069629 0.7671301 0.6757573 Leave Link 202 at Sat Feb 6 19:38:39 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.7981336356 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 19:38:39 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:39 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 19:38:39 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= -3411.12317215308 Leave Link 401 at Sat Feb 6 19:38:41 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88018520985 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88018520985 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-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=2.02D-04 MaxDP=1.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88024746401 Delta-E= -0.000062254157 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88024746401 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.28D-04 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: 0.803D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.801D-02 0.992D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.94D-05 MaxDP=9.93D-04 DE=-6.23D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88021926174 Delta-E= 0.000028202267 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88024746401 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 2.21D-06 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.632D-02 0.849D+00 0.157D+00 Coeff-En: 0.000D+00 0.886D+00 0.114D+00 Coeff: -0.138D-02 0.878D+00 0.124D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=6.30D-04 DE= 2.82D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88024894035 Delta-E= -0.000029678609 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88024894035 IErMin= 2 ErrMin= 2.28D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 2.21D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.461D-02 0.423D+00-0.357D-01 0.617D+00 Coeff-En: 0.000D+00 0.303D+00 0.000D+00 0.697D+00 Coeff: -0.460D-02 0.423D+00-0.356D-01 0.618D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.62D-04 DE=-2.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88025029926 Delta-E= -0.000001358915 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88025029926 IErMin= 5 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.869D-01-0.770D-01 0.264D+00 0.899D+00 Coeff: 0.166D-03-0.869D-01-0.770D-01 0.264D+00 0.899D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=5.80D-05 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88025039044 Delta-E= -0.000000091177 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88025039044 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.707D-01-0.397D-01 0.779D-01 0.380D+00 0.652D+00 Coeff: 0.466D-03-0.707D-01-0.397D-01 0.779D-01 0.380D+00 0.652D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.59D-05 DE=-9.12D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88025040789 Delta-E= -0.000000017451 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88025040789 IErMin= 7 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.100D-01 0.117D-02-0.305D-01-0.625D-01 0.267D+00 Coeff-Com: 0.835D+00 Coeff: 0.173D-03-0.100D-01 0.117D-02-0.305D-01-0.625D-01 0.267D+00 Coeff: 0.835D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.22D-05 DE=-1.75D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88025041418 Delta-E= -0.000000006288 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88025041418 IErMin= 8 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.158D-01 0.137D-01-0.418D-01-0.152D+00-0.594D-01 Coeff-Com: 0.438D+00 0.785D+00 Coeff: -0.414D-04 0.158D-01 0.137D-01-0.418D-01-0.152D+00-0.594D-01 Coeff: 0.438D+00 0.785D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.75D-05 DE=-6.29D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88025041690 Delta-E= -0.000000002721 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88025041690 IErMin= 9 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 7.81D-11 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-04 0.708D-02 0.307D-02-0.187D-02-0.273D-01-0.956D-01 Coeff-Com: -0.802D-01 0.228D+00 0.967D+00 Coeff: -0.538D-04 0.708D-02 0.307D-02-0.187D-02-0.273D-01-0.956D-01 Coeff: -0.802D-01 0.228D+00 0.967D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=1.26D-05 DE=-2.72D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88025041784 Delta-E= -0.000000000937 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88025041784 IErMin=10 ErrMin= 7.39D-07 ErrMax= 7.39D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 7.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04-0.134D-02-0.329D-02 0.142D-01 0.343D-01-0.272D-01 Coeff-Com: -0.179D+00-0.173D+00 0.488D+00 0.847D+00 Coeff: -0.199D-04-0.134D-02-0.329D-02 0.142D-01 0.343D-01-0.272D-01 Coeff: -0.179D+00-0.173D+00 0.488D+00 0.847D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.58D-07 MaxDP=8.18D-06 DE=-9.37D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88025041814 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88025041814 IErMin=11 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-05-0.274D-02-0.228D-02 0.753D-02 0.243D-01 0.156D-01 Coeff-Com: -0.626D-01-0.157D+00-0.482D-01 0.385D+00 0.841D+00 Coeff: 0.539D-05-0.274D-02-0.228D-02 0.753D-02 0.243D-01 0.156D-01 Coeff: -0.626D-01-0.157D+00-0.482D-01 0.385D+00 0.841D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=4.20D-06 DE=-3.00D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88025041819 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3410.88025041819 IErMin=12 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-05-0.878D-03-0.309D-03 0.566D-03 0.438D-02 0.121D-01 Coeff-Com: 0.522D-02-0.396D-01-0.110D+00 0.297D-01 0.367D+00 0.732D+00 Coeff: 0.431D-05-0.878D-03-0.309D-03 0.566D-03 0.438D-02 0.121D-01 Coeff: 0.522D-02-0.396D-01-0.110D+00 0.297D-01 0.367D+00 0.732D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.67D-08 MaxDP=1.14D-06 DE=-5.64D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88025041823 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88025041823 IErMin=13 ErrMin= 5.02D-08 ErrMax= 5.02D-08 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-06 0.495D-03 0.543D-03-0.200D-02-0.529D-02-0.107D-03 Coeff-Com: 0.196D-01 0.265D-01-0.306D-01-0.829D-01-0.854D-01 0.328D+00 Coeff-Com: 0.831D+00 Coeff: -0.801D-06 0.495D-03 0.543D-03-0.200D-02-0.529D-02-0.107D-03 Coeff: 0.196D-01 0.265D-01-0.306D-01-0.829D-01-0.854D-01 0.328D+00 Coeff: 0.831D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=4.99D-07 DE=-3.37D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88025041822 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3410.88025041823 IErMin=14 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 3.65D-14 BMatP= 3.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-06 0.216D-03 0.113D-03-0.374D-03-0.151D-02-0.131D-02 Coeff-Com: 0.384D-02 0.864D-02 0.669D-02-0.186D-01-0.605D-01-0.298D-01 Coeff-Com: 0.147D+00 0.945D+00 Coeff: -0.809D-06 0.216D-03 0.113D-03-0.374D-03-0.151D-02-0.131D-02 Coeff: 0.384D-02 0.864D-02 0.669D-02-0.186D-01-0.605D-01-0.298D-01 Coeff: 0.147D+00 0.945D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=1.52D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88025041822 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3410.88025041823 IErMin=15 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 3.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-06 0.122D-04-0.424D-04 0.199D-03 0.275D-03-0.617D-03 Coeff-Com: -0.183D-02-0.116D-02 0.884D-02 0.700D-02-0.125D-01-0.788D-01 Coeff-Com: -0.103D+00 0.453D+00 0.728D+00 Coeff: -0.269D-06 0.122D-04-0.424D-04 0.199D-03 0.275D-03-0.617D-03 Coeff: -0.183D-02-0.116D-02 0.884D-02 0.700D-02-0.125D-01-0.788D-01 Coeff: -0.103D+00 0.453D+00 0.728D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=8.15D-08 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88025042 A.U. after 15 cycles Convg = 0.5391D-08 -V/T = 2.0038 KE= 3.398102782046D+03 PE=-1.006182368727D+04 EE= 2.289042521167D+03 Leave Link 502 at Sat Feb 6 19:39:05 2010, MaxMem= 33554432 cpu: 23.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:05 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 19:39:05 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:39:11 2010, MaxMem= 33554432 cpu: 5.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32328950D+00 1.10199860D+00-4.48020353D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001033353 -0.000150250 -0.000022308 2 17 -0.000068430 0.000344761 -0.000036665 3 17 -0.000295828 0.000039302 0.000020753 4 17 -0.000228329 -0.000068456 -0.000020080 5 6 -0.000403808 -0.000094706 0.000150695 6 6 -0.000379935 -0.000090244 0.000095138 7 1 0.000003824 -0.000028767 0.000036514 8 1 0.000325284 0.000145089 -0.000018213 9 1 0.000066110 -0.000022113 -0.000013094 10 17 -0.000052240 -0.000074617 -0.000192739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033353 RMS 0.000251570 Leave Link 716 at Sat Feb 6 19:39:11 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 0.000339237 RMS 0.000157734 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 = .15773D-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 15 16 17 18 19 DE= -2.39D-05 DEPred=-1.22D-05 R= 1.97D+00 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 1.1474D+00 1.0417D-01 Trust test= 1.97D+00 RLast= 3.47D-02 DXMaxT set to 6.82D-01 Eigenvalues --- 0.00622 0.02024 0.02736 0.03078 0.03824 Eigenvalues --- 0.03894 0.04202 0.05721 0.07194 0.08043 Eigenvalues --- 0.09148 0.11057 0.11976 0.13218 0.14637 Eigenvalues --- 0.18130 0.18406 0.22380 0.25215 0.29850 Eigenvalues --- 0.37235 0.40365 0.41196 0.474731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-3.45677056D-06. DIIS coeffs: 1.69880 -0.75911 -0.16517 0.22548 Iteration 1 RMS(Cart)= 0.00722808 RMS(Int)= 0.00005787 Iteration 2 RMS(Cart)= 0.00003651 RMS(Int)= 0.00003707 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003707 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37591 -0.00031 -0.00264 0.00133 -0.00130 4.37461 R2 4.26253 0.00029 -0.00045 0.00159 0.00114 4.26367 R3 4.26092 -0.00019 -0.00308 -0.00005 -0.00313 4.25780 R4 3.53518 -0.00019 -0.00213 0.00026 -0.00187 3.53330 R5 3.64973 0.00003 -0.00109 -0.00132 -0.00240 3.64733 R6 2.66643 -0.00003 -0.00035 0.00065 0.00029 2.66673 R7 2.03956 -0.00007 -0.00003 -0.00007 -0.00010 2.03946 R8 3.50383 -0.00017 -0.00002 -0.00012 -0.00015 3.50368 R9 2.03990 -0.00002 -0.00010 0.00026 0.00016 2.04006 R10 2.04742 -0.00022 -0.00053 -0.00008 -0.00061 2.04681 A1 1.67425 0.00005 -0.00052 0.00082 0.00023 1.67448 A2 1.66918 0.00004 0.00262 0.00035 0.00310 1.67228 A3 2.00279 -0.00033 -0.00967 -0.00257 -0.01224 1.99055 A4 2.75468 -0.00034 -0.00898 -0.00256 -0.01155 2.74313 A5 1.64553 -0.00017 0.00243 -0.00116 0.00124 1.64677 A6 1.58927 0.00000 0.00112 0.00064 0.00170 1.59097 A7 1.91785 0.00029 0.00352 0.00187 0.00544 1.92329 A8 1.57546 0.00012 0.00343 -0.00016 0.00334 1.57880 A9 1.95261 0.00017 0.00095 0.00025 0.00119 1.95380 A10 2.02110 -0.00029 0.00011 -0.00095 -0.00084 2.02026 A11 2.15075 0.00013 0.00019 0.00083 0.00095 2.15170 A12 2.09016 -0.00021 -0.00027 -0.00103 -0.00124 2.08892 A13 1.91330 0.00008 -0.00058 0.00085 0.00027 1.91357 A14 1.97459 -0.00015 -0.00115 -0.00043 -0.00159 1.97301 A15 1.95270 0.00029 0.00273 0.00119 0.00392 1.95662 A16 2.08392 0.00010 -0.00112 -0.00051 -0.00163 2.08230 A17 2.04314 -0.00002 -0.00015 0.00104 0.00088 2.04403 A18 2.05534 -0.00010 0.00040 -0.00090 -0.00050 2.05484 D1 -1.16235 0.00003 0.00185 -0.00152 0.00039 -1.16197 D2 1.04707 0.00005 0.00198 -0.00092 0.00111 1.04818 D3 0.55755 -0.00004 0.00101 -0.00154 -0.00054 0.55701 D4 2.76697 -0.00002 0.00114 -0.00094 0.00019 2.76715 D5 -3.01879 -0.00002 0.00148 -0.00172 -0.00024 -3.01903 D6 -0.80937 0.00000 0.00161 -0.00113 0.00049 -0.80888 D7 1.74002 0.00004 0.00773 -0.00451 0.00317 1.74319 D8 -2.17220 0.00004 0.00996 -0.00506 0.00484 -2.16736 D9 -2.64763 -0.00010 0.00128 -0.00273 -0.00141 -2.64904 D10 -0.27666 -0.00011 0.00351 -0.00328 0.00026 -0.27640 D11 -0.10599 -0.00016 -0.00230 -0.00326 -0.00554 -0.11153 D12 2.26498 -0.00016 -0.00007 -0.00382 -0.00386 2.26112 D13 2.65362 0.00003 -0.00001 0.00046 0.00044 2.65406 D14 -0.01080 0.00010 0.00179 0.00150 0.00329 -0.00751 D15 0.09102 -0.00002 0.00154 -0.00111 0.00042 0.09144 D16 -2.57340 0.00005 0.00334 -0.00007 0.00327 -2.57012 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.025477 0.001800 NO RMS Displacement 0.007229 0.001200 NO Predicted change in Energy=-6.427974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:11 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 -0.993029 0.401541 -0.181345 2 17 0 -0.915723 -1.486318 1.156178 3 17 0 -3.214481 0.322910 -0.568091 4 17 0 1.055512 0.129280 -1.079090 5 6 0 -1.071717 2.008082 0.771950 6 6 0 -0.946122 2.283667 -0.606339 7 1 0 0.007858 2.605232 -0.996146 8 1 0 -1.838579 2.605964 -1.128647 9 1 0 -1.999191 2.110258 1.314257 10 17 0 0.354710 2.340999 1.908629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314942 0.000000 3 Cl 2.256237 3.395688 0.000000 4 Cl 2.253129 3.390036 4.304817 0.000000 5 C 1.869743 3.518920 3.037590 3.388414 0.000000 6 C 1.930082 4.161751 2.998581 2.978491 1.411170 7 H 2.553807 4.714476 3.971864 2.689757 2.155976 8 H 2.543976 4.776909 2.723907 3.809485 2.134903 9 H 2.483728 3.759555 2.866144 4.357017 1.079234 10 Cl 3.153711 4.102260 4.790194 3.782762 1.854068 6 7 8 9 10 6 C 0.000000 7 H 1.079552 0.000000 8 H 1.083125 1.851185 0.000000 9 H 2.197206 3.100195 2.497860 0.000000 10 Cl 2.832051 2.937319 3.755765 2.438723 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0062157 0.7668332 0.6783113 Leave Link 202 at Sat Feb 6 19:39:11 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1232785140 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 19:39:11 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:11 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 19:39:11 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= -3411.12354948412 Leave Link 401 at Sat Feb 6 19:39:13 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88022461420 DIIS: error= 8.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88022461420 IErMin= 1 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.65D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88025911825 Delta-E= -0.000034504052 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88025911825 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 8.21D-07 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.283D-02 0.997D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.283D-02 0.997D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.19D-05 MaxDP=5.29D-04 DE=-3.45D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88025192101 Delta-E= 0.000007197239 Rises=F Damp=F DIIS: error= 6.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88025911825 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 6.54D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 8.21D-07 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.467D-02 0.835D+00 0.170D+00 Coeff-En: 0.000D+00 0.847D+00 0.153D+00 Coeff: -0.131D-02 0.844D+00 0.158D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=4.21D-04 DE= 7.20D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88026030292 Delta-E= -0.000008381916 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88026030292 IErMin= 4 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 8.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.452D+00 0.103D+00 0.449D+00 Coeff: -0.406D-02 0.452D+00 0.103D+00 0.449D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=1.68D-04 DE=-8.38D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026064830 Delta-E= -0.000000345373 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026064830 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04-0.727D-01-0.280D-01 0.164D+00 0.936D+00 Coeff: -0.411D-04-0.727D-01-0.280D-01 0.164D+00 0.936D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.11D-06 MaxDP=5.56D-05 DE=-3.45D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026071718 Delta-E= -0.000000068887 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026071718 IErMin= 6 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 6.30D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-03-0.702D-01-0.301D-01 0.381D-01 0.324D+00 0.738D+00 Coeff: 0.393D-03-0.702D-01-0.301D-01 0.381D-01 0.324D+00 0.738D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.01D-05 DE=-6.89D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026073406 Delta-E= -0.000000016873 Rises=F Damp=F DIIS: error= 5.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026073406 IErMin= 7 ErrMin= 5.77D-06 ErrMax= 5.77D-06 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 6.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.127D-01-0.618D-02-0.222D-01-0.101D+00 0.335D+00 Coeff-Com: 0.808D+00 Coeff: 0.199D-03-0.127D-01-0.618D-02-0.222D-01-0.101D+00 0.335D+00 Coeff: 0.808D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=2.69D-05 DE=-1.69D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026074183 Delta-E= -0.000000007769 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026074183 IErMin= 8 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-04 0.215D-01 0.108D-01-0.290D-01-0.174D+00-0.156D+00 Coeff-Com: 0.354D+00 0.973D+00 Coeff: -0.594D-04 0.215D-01 0.108D-01-0.290D-01-0.174D+00-0.156D+00 Coeff: 0.354D+00 0.973D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.58D-05 DE=-7.77D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026074572 Delta-E= -0.000000003897 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026074572 IErMin= 9 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-04 0.136D-01 0.623D-02-0.473D-02-0.454D-01-0.175D+00 Coeff-Com: -0.719D-01 0.436D+00 0.842D+00 Coeff: -0.891D-04 0.136D-01 0.623D-02-0.473D-02-0.454D-01-0.175D+00 Coeff: -0.719D-01 0.436D+00 0.842D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.41D-07 MaxDP=1.27D-05 DE=-3.90D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026074658 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026074658 IErMin=10 ErrMin= 6.15D-07 ErrMax= 6.15D-07 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 9.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-04-0.469D-03-0.684D-03 0.793D-02 0.307D-01-0.205D-01 Coeff-Com: -0.127D+00-0.106D+00 0.341D+00 0.875D+00 Coeff: -0.222D-04-0.469D-03-0.684D-03 0.793D-02 0.307D-01-0.205D-01 Coeff: -0.127D+00-0.106D+00 0.341D+00 0.875D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=5.09D-06 DE=-8.59D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026074675 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88026074675 IErMin=11 ErrMin= 3.93D-07 ErrMax= 3.93D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-05-0.294D-02-0.121D-02 0.505D-02 0.261D-01 0.219D-01 Coeff-Com: -0.595D-01-0.143D+00 0.208D-01 0.485D+00 0.648D+00 Coeff: 0.429D-05-0.294D-02-0.121D-02 0.505D-02 0.261D-01 0.219D-01 Coeff: -0.595D-01-0.143D+00 0.208D-01 0.485D+00 0.648D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.54D-06 DE=-1.65D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026074674 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 9.71D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3410.88026074675 IErMin=12 ErrMin= 9.71D-08 ErrMax= 9.71D-08 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-05-0.106D-02-0.293D-03 0.778D-03 0.604D-02 0.122D-01 Coeff-Com: -0.593D-02-0.454D-01-0.420D-01 0.852D-01 0.258D+00 0.732D+00 Coeff: 0.336D-05-0.106D-02-0.293D-03 0.778D-03 0.604D-02 0.122D-01 Coeff: -0.593D-02-0.454D-01-0.420D-01 0.852D-01 0.258D+00 0.732D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=5.18D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88026074675 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3410.88026074675 IErMin=13 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 9.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-06 0.396D-03 0.180D-03-0.956D-03-0.432D-02-0.134D-02 Coeff-Com: 0.130D-01 0.183D-01-0.204D-01-0.918D-01-0.712D-01 0.346D+00 Coeff-Com: 0.812D+00 Coeff: -0.376D-06 0.396D-03 0.180D-03-0.956D-03-0.432D-02-0.134D-02 Coeff: 0.130D-01 0.183D-01-0.204D-01-0.918D-01-0.712D-01 0.346D+00 Coeff: 0.812D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=3.32D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88026074676 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3410.88026074676 IErMin=14 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 2.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-06 0.245D-03 0.578D-04-0.195D-03-0.159D-02-0.196D-02 Coeff-Com: 0.321D-02 0.822D-02 0.489D-02-0.271D-01-0.467D-01-0.545D-01 Coeff-Com: 0.821D-01 0.103D+01 Coeff: -0.869D-06 0.245D-03 0.578D-04-0.195D-03-0.159D-02-0.196D-02 Coeff: 0.321D-02 0.822D-02 0.489D-02-0.271D-01-0.467D-01-0.545D-01 Coeff: 0.821D-01 0.103D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.70D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88026074677 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.88026074677 IErMin=15 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 9.53D-15 BMatP= 2.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-06-0.107D-05-0.149D-04 0.162D-03 0.464D-03-0.348D-03 Coeff-Com: -0.179D-02-0.156D-02 0.657D-02 0.107D-01-0.265D-02-0.102D+00 Coeff-Com: -0.162D+00 0.446D+00 0.807D+00 Coeff: -0.215D-06-0.107D-05-0.149D-04 0.162D-03 0.464D-03-0.348D-03 Coeff: -0.179D-02-0.156D-02 0.657D-02 0.107D-01-0.265D-02-0.102D+00 Coeff: -0.162D+00 0.446D+00 0.807D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=9.98D-08 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026075 A.U. after 15 cycles Convg = 0.5747D-08 -V/T = 2.0038 KE= 3.398103378949D+03 PE=-1.006246954332D+04 EE= 2.289362625111D+03 Leave Link 502 at Sat Feb 6 19:39:38 2010, MaxMem= 33554432 cpu: 25.0 (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 19:39:38 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:38 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:39:45 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32471730D+00 1.09726515D+00-4.49634362D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000455131 -0.000331726 0.000031349 2 17 -0.000009302 0.000113699 -0.000007653 3 17 -0.000127482 0.000159763 0.000008941 4 17 0.000009559 -0.000027754 -0.000078125 5 6 -0.000337810 0.000130327 0.000321895 6 6 -0.000057944 -0.000077521 0.000029767 7 1 -0.000040254 0.000039669 -0.000032862 8 1 0.000104251 0.000074212 -0.000115706 9 1 0.000017728 -0.000028601 -0.000015054 10 17 -0.000013878 -0.000052066 -0.000142552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455131 RMS 0.000150958 Leave Link 716 at Sat Feb 6 19:39:45 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 0.000301503 RMS 0.000096465 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 = .96465D-04 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 15 16 17 18 19 20 DE= -1.03D-05 DEPred=-6.43D-06 R= 1.61D+00 SS= 1.41D+00 RLast= 2.22D-02 DXNew= 1.1474D+00 6.6541D-02 Trust test= 1.61D+00 RLast= 2.22D-02 DXMaxT set to 6.82D-01 Eigenvalues --- 0.00639 0.01989 0.02516 0.03004 0.03320 Eigenvalues --- 0.03693 0.04257 0.05787 0.07387 0.07969 Eigenvalues --- 0.08726 0.10617 0.11174 0.13309 0.14147 Eigenvalues --- 0.17591 0.18888 0.22487 0.24778 0.29136 Eigenvalues --- 0.37206 0.40776 0.42996 0.474541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.13961016D-06. DIIS coeffs: 1.89926 -1.08271 -0.45494 0.99298 -0.35459 Iteration 1 RMS(Cart)= 0.00328068 RMS(Int)= 0.00002939 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002859 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37461 -0.00010 -0.00155 0.00009 -0.00146 4.37315 R2 4.26367 0.00012 0.00205 -0.00072 0.00133 4.26500 R3 4.25780 0.00004 -0.00051 0.00039 -0.00012 4.25767 R4 3.53330 0.00005 0.00099 -0.00015 0.00083 3.53414 R5 3.64733 0.00005 -0.00165 0.00129 -0.00037 3.64696 R6 2.66673 0.00013 0.00009 0.00020 0.00031 2.66703 R7 2.03946 -0.00003 -0.00010 -0.00007 -0.00017 2.03929 R8 3.50368 -0.00011 -0.00048 -0.00010 -0.00058 3.50310 R9 2.04006 -0.00001 0.00026 -0.00015 0.00011 2.04017 R10 2.04681 -0.00001 -0.00011 0.00001 -0.00010 2.04671 A1 1.67448 0.00017 -0.00021 0.00089 0.00065 1.67513 A2 1.67228 0.00004 0.00156 0.00037 0.00185 1.67413 A3 1.99055 -0.00010 -0.00295 -0.00043 -0.00338 1.98717 A4 2.74313 -0.00008 -0.00282 -0.00053 -0.00335 2.73978 A5 1.64677 -0.00030 -0.00254 -0.00041 -0.00294 1.64383 A6 1.59097 -0.00020 -0.00039 -0.00068 -0.00105 1.58992 A7 1.92329 0.00014 0.00304 0.00105 0.00407 1.92735 A8 1.57880 0.00002 0.00092 0.00025 0.00113 1.57993 A9 1.95380 0.00008 0.00036 0.00027 0.00063 1.95444 A10 2.02026 -0.00014 -0.00127 -0.00053 -0.00180 2.01846 A11 2.15170 0.00007 0.00096 0.00011 0.00111 2.15281 A12 2.08892 -0.00011 -0.00109 -0.00052 -0.00166 2.08726 A13 1.91357 0.00006 0.00100 0.00021 0.00122 1.91479 A14 1.97301 -0.00004 -0.00078 0.00033 -0.00044 1.97257 A15 1.95662 0.00011 0.00227 -0.00013 0.00213 1.95875 A16 2.08230 0.00012 -0.00058 -0.00014 -0.00072 2.08157 A17 2.04403 -0.00004 0.00103 0.00038 0.00141 2.04543 A18 2.05484 -0.00009 -0.00135 -0.00011 -0.00146 2.05339 D1 -1.16197 0.00001 0.00054 0.00004 0.00051 -1.16146 D2 1.04818 0.00005 0.00119 0.00013 0.00124 1.04942 D3 0.55701 0.00004 -0.00142 0.00078 -0.00061 0.55640 D4 2.76715 0.00008 -0.00077 0.00087 0.00013 2.76728 D5 -3.01903 -0.00006 -0.00153 -0.00078 -0.00231 -3.02134 D6 -0.80888 -0.00002 -0.00088 -0.00070 -0.00158 -0.81046 D7 1.74319 0.00004 0.00028 -0.00053 -0.00021 1.74298 D8 -2.16736 -0.00001 -0.00019 -0.00049 -0.00064 -2.16800 D9 -2.64904 -0.00009 -0.00347 -0.00026 -0.00375 -2.65280 D10 -0.27640 -0.00014 -0.00394 -0.00021 -0.00418 -0.28058 D11 -0.11153 -0.00004 -0.00375 -0.00178 -0.00555 -0.11708 D12 2.26112 -0.00009 -0.00423 -0.00174 -0.00598 2.25513 D13 2.65406 0.00001 0.00067 -0.00085 -0.00017 2.65389 D14 -0.00751 0.00007 0.00300 -0.00110 0.00191 -0.00560 D15 0.09144 -0.00007 -0.00142 -0.00049 -0.00191 0.08954 D16 -2.57012 -0.00001 0.00091 -0.00074 0.00018 -2.56995 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.012054 0.001800 NO RMS Displacement 0.003280 0.001200 NO Predicted change in Energy=-1.223859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:45 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 -0.991403 0.401167 -0.182124 2 17 0 -0.913824 -1.482338 1.160180 3 17 0 -3.213957 0.324150 -0.566980 4 17 0 1.054373 0.127185 -1.085468 5 6 0 -1.073763 2.007334 0.772356 6 6 0 -0.945797 2.283427 -0.605779 7 1 0 0.008967 2.606005 -0.992988 8 1 0 -1.836290 2.606978 -1.130552 9 1 0 -2.001708 2.108244 1.313916 10 17 0 0.352639 2.339464 1.908796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314171 0.000000 3 Cl 2.256943 3.396629 0.000000 4 Cl 2.253063 3.392240 4.304215 0.000000 5 C 1.870184 3.514797 3.034364 3.393440 0.000000 6 C 1.929887 4.159401 2.997469 2.979960 1.411332 7 H 2.553341 4.711923 3.971849 2.691835 2.155725 8 H 2.545379 4.777122 2.725231 3.808850 2.135902 9 H 2.484544 3.754917 2.861871 4.361338 1.079144 10 Cl 3.152045 4.095182 4.786602 3.788433 1.853760 6 7 8 9 10 6 C 0.000000 7 H 1.079613 0.000000 8 H 1.083074 1.850378 0.000000 9 H 2.197922 3.100385 2.500304 0.000000 10 Cl 2.830577 2.934196 3.755077 2.439323 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0044587 0.7673976 0.6793300 Leave Link 202 at Sat Feb 6 19:39:45 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1867246739 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 19:39:45 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:45 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 19:39:45 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 19:39:46 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88025437148 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88025437148 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=7.70D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88026388582 Delta-E= -0.000009514343 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88026388582 IErMin= 2 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 2.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-02 0.996D+00 Coeff: 0.439D-02 0.996D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=2.50D-04 DE=-9.51D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88026279432 Delta-E= 0.000001091499 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3410.88026388582 IErMin= 2 ErrMin= 4.13D-05 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 2.21D-07 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: -0.407D-02 0.804D+00 0.200D+00 Coeff-En: 0.000D+00 0.780D+00 0.220D+00 Coeff: -0.158D-02 0.790D+00 0.212D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.34D-04 DE= 1.09D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88026407373 Delta-E= -0.000001279404 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88026407373 IErMin= 2 ErrMin= 4.13D-05 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 2.21D-07 IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 Coeff-Com: -0.512D-02 0.457D+00 0.215D+00 0.333D+00 Coeff-En: 0.000D+00 0.000D+00 0.207D+00 0.793D+00 Coeff: -0.252D-02 0.225D+00 0.211D+00 0.566D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.50D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026411013 Delta-E= -0.000000036403 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026411013 IErMin= 2 ErrMin= 4.13D-05 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 2.21D-07 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.965D-03-0.803D-02 0.144D-01 0.506D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.480D+00 0.520D+00 Coeff: -0.479D-03-0.398D-02 0.713D-02 0.493D+00 0.504D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=8.44D-05 DE=-3.64D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026442034 Delta-E= -0.000000310213 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026442034 IErMin= 6 ErrMin= 7.18D-06 ErrMax= 7.18D-06 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.647D-01-0.243D-01 0.151D+00 0.221D+00 0.717D+00 Coeff: 0.341D-03-0.647D-01-0.243D-01 0.151D+00 0.221D+00 0.717D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.54D-05 DE=-3.10D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026443373 Delta-E= -0.000000013385 Rises=F Damp=F DIIS: error= 5.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026443373 IErMin= 7 ErrMin= 5.41D-06 ErrMax= 5.41D-06 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-03-0.280D-01-0.167D-01-0.127D+00-0.918D-01 0.368D+00 Coeff-Com: 0.894D+00 Coeff: 0.557D-03-0.280D-01-0.167D-01-0.127D+00-0.918D-01 0.368D+00 Coeff: 0.894D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.89D-05 DE=-1.34D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026444220 Delta-E= -0.000000008475 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026444220 IErMin= 8 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 8.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-04 0.293D-01 0.104D-01-0.101D+00-0.129D+00-0.292D+00 Coeff-Com: 0.233D+00 0.125D+01 Coeff: -0.742D-04 0.293D-01 0.104D-01-0.101D+00-0.129D+00-0.292D+00 Coeff: 0.233D+00 0.125D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.88D-05 DE=-8.47D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026444560 Delta-E= -0.000000003394 Rises=F Damp=F DIIS: error= 6.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026444560 IErMin= 9 ErrMin= 6.27D-07 ErrMax= 6.27D-07 EMaxC= 1.00D-01 BMatC= 6.31D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.215D-01 0.882D-02-0.316D-01-0.543D-01-0.225D+00 Coeff-Com: -0.282D-01 0.694D+00 0.615D+00 Coeff: -0.154D-03 0.215D-01 0.882D-02-0.316D-01-0.543D-01-0.225D+00 Coeff: -0.282D-01 0.694D+00 0.615D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=6.68D-06 DE=-3.39D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026444581 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026444581 IErMin=10 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 6.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04-0.214D-02-0.242D-03 0.146D-01 0.162D-01 0.256D-01 Coeff-Com: -0.450D-01-0.136D+00 0.808D-01 0.105D+01 Coeff: -0.101D-04-0.214D-02-0.242D-03 0.146D-01 0.162D-01 0.256D-01 Coeff: -0.450D-01-0.136D+00 0.808D-01 0.105D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.04D-06 DE=-2.07D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026444585 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 9.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3410.88026444585 IErMin=11 ErrMin= 9.53D-08 ErrMax= 9.53D-08 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-05-0.219D-02-0.551D-03 0.775D-02 0.990D-02 0.229D-01 Coeff-Com: -0.160D-01-0.966D-01-0.632D-02 0.424D+00 0.658D+00 Coeff: 0.483D-05-0.219D-02-0.551D-03 0.775D-02 0.990D-02 0.229D-01 Coeff: -0.160D-01-0.966D-01-0.632D-02 0.424D+00 0.658D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=4.39D-07 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026444585 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3410.88026444585 IErMin=12 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 6.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.194D-03-0.136D-03-0.747D-03-0.556D-03 0.132D-02 Coeff-Com: 0.569D-02-0.143D-02-0.228D-01-0.104D+00 0.209D+00 0.914D+00 Coeff: 0.349D-05-0.194D-03-0.136D-03-0.747D-03-0.556D-03 0.132D-02 Coeff: 0.569D-02-0.143D-02-0.228D-01-0.104D+00 0.209D+00 0.914D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=3.94D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3410.88026444584 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -3410.88026444585 IErMin=13 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-06 0.524D-03 0.103D-03-0.212D-02-0.275D-02-0.560D-02 Coeff-Com: 0.593D-02 0.244D-01-0.535D-02-0.152D+00-0.983D-01 0.367D+00 Coeff-Com: 0.868D+00 Coeff: -0.405D-06 0.524D-03 0.103D-03-0.212D-02-0.275D-02-0.560D-02 Coeff: 0.593D-02 0.244D-01-0.535D-02-0.152D+00-0.983D-01 0.367D+00 Coeff: 0.868D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.47D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3410.88026444583 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -3410.88026444585 IErMin=14 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 5.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-05 0.385D-03 0.153D-03-0.714D-03-0.115D-02-0.337D-02 Coeff-Com: 0.426D-03 0.125D-01 0.893D-02-0.290D-01-0.157D+00-0.249D+00 Coeff-Com: 0.469D+00 0.950D+00 Coeff: -0.211D-05 0.385D-03 0.153D-03-0.714D-03-0.115D-02-0.337D-02 Coeff: 0.426D-03 0.125D-01 0.893D-02-0.290D-01-0.157D+00-0.249D+00 Coeff: 0.469D+00 0.950D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.04D-07 DE= 6.37D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3410.88026444586 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 9.19D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3410.88026444586 IErMin=15 ErrMin= 9.19D-09 ErrMax= 9.19D-09 EMaxC= 1.00D-01 BMatC= 3.75D-15 BMatP= 1.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-06 0.472D-04 0.488D-04 0.180D-03 0.138D-03-0.244D-03 Coeff-Com: -0.115D-02-0.228D-03 0.518D-02 0.214D-01-0.448D-01-0.189D+00 Coeff-Com: -0.277D-02 0.405D+00 0.807D+00 Coeff: -0.832D-06 0.472D-04 0.488D-04 0.180D-03 0.138D-03-0.244D-03 Coeff: -0.115D-02-0.228D-03 0.518D-02 0.214D-01-0.448D-01-0.189D+00 Coeff: -0.277D-02 0.405D+00 0.807D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=7.85D-08 DE=-2.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026445 A.U. after 15 cycles Convg = 0.4970D-08 -V/T = 2.0038 KE= 3.398102666046D+03 PE=-1.006259452501D+04 EE= 2.289424869841D+03 Leave Link 502 at Sat Feb 6 19:40:09 2010, MaxMem= 33554432 cpu: 23.7 (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 19:40:10 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 19:40:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:40:15 2010, MaxMem= 33554432 cpu: 5.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32419328D+00 1.09561369D+00-4.48345112D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000060606 -0.000036523 -0.000030858 2 17 0.000026471 -0.000009744 0.000030634 3 17 -0.000028854 0.000066011 0.000001938 4 17 0.000021250 -0.000002955 -0.000019211 5 6 -0.000179853 0.000027871 0.000074896 6 6 0.000079581 -0.000015136 -0.000003370 7 1 -0.000024709 0.000006160 -0.000019481 8 1 0.000002802 -0.000027297 -0.000033988 9 1 0.000007192 0.000005318 0.000007414 10 17 0.000035514 -0.000013704 -0.000007974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179853 RMS 0.000046046 Leave Link 716 at Sat Feb 6 19:40:15 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 0.000124037 RMS 0.000036089 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 = .36089D-04 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 15 16 17 18 19 20 21 DE= -3.70D-06 DEPred=-1.22D-06 R= 3.02D+00 SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.1474D+00 4.1764D-02 Trust test= 3.02D+00 RLast= 1.39D-02 DXMaxT set to 6.82D-01 Eigenvalues --- 0.00622 0.01978 0.02280 0.02965 0.03227 Eigenvalues --- 0.03702 0.04271 0.05767 0.06645 0.07945 Eigenvalues --- 0.08421 0.11106 0.11249 0.13347 0.13727 Eigenvalues --- 0.16463 0.18901 0.21035 0.23092 0.29402 Eigenvalues --- 0.37203 0.40362 0.42122 0.475071000.00000 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: 21 20 19 18 17 RFO step: Lambda=-1.66701822D-07. DIIS coeffs: 1.36622 -0.28950 -0.28018 0.34460 -0.14112 Iteration 1 RMS(Cart)= 0.00129896 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37315 0.00003 0.00017 0.00008 0.00025 4.37340 R2 4.26500 0.00003 0.00059 -0.00011 0.00048 4.26548 R3 4.25767 0.00003 0.00034 -0.00013 0.00021 4.25788 R4 3.53414 0.00002 0.00036 0.00000 0.00036 3.53450 R5 3.64696 -0.00003 -0.00005 -0.00045 -0.00050 3.64646 R6 2.66703 0.00007 0.00028 -0.00011 0.00018 2.66721 R7 2.03929 0.00000 -0.00006 0.00001 -0.00006 2.03923 R8 3.50310 0.00002 -0.00018 0.00015 -0.00003 3.50307 R9 2.04017 -0.00001 0.00004 -0.00001 0.00003 2.04020 R10 2.04671 0.00001 0.00000 0.00001 0.00001 2.04673 A1 1.67513 0.00008 0.00049 0.00017 0.00069 1.67582 A2 1.67413 0.00001 0.00028 -0.00009 0.00016 1.67429 A3 1.98717 -0.00003 -0.00037 -0.00018 -0.00055 1.98662 A4 2.73978 -0.00002 -0.00044 -0.00019 -0.00063 2.73915 A5 1.64383 -0.00012 -0.00118 -0.00030 -0.00147 1.64236 A6 1.58992 -0.00009 -0.00029 -0.00007 -0.00034 1.58958 A7 1.92735 0.00003 0.00107 0.00021 0.00127 1.92862 A8 1.57993 -0.00001 -0.00013 0.00006 -0.00009 1.57984 A9 1.95444 0.00003 0.00013 0.00028 0.00041 1.95484 A10 2.01846 -0.00003 -0.00066 -0.00018 -0.00084 2.01762 A11 2.15281 0.00004 0.00038 0.00012 0.00052 2.15333 A12 2.08726 -0.00003 -0.00060 -0.00001 -0.00062 2.08664 A13 1.91479 0.00001 0.00052 -0.00007 0.00045 1.91524 A14 1.97257 -0.00001 0.00002 -0.00008 -0.00005 1.97251 A15 1.95875 0.00000 0.00041 -0.00034 0.00007 1.95882 A16 2.08157 0.00006 -0.00017 0.00020 0.00004 2.08161 A17 2.04543 -0.00004 0.00060 -0.00022 0.00038 2.04582 A18 2.05339 -0.00001 -0.00058 0.00016 -0.00042 2.05297 D1 -1.16146 0.00000 -0.00045 -0.00021 -0.00068 -1.16214 D2 1.04942 0.00001 -0.00018 -0.00021 -0.00040 1.04902 D3 0.55640 0.00002 -0.00048 -0.00018 -0.00066 0.55574 D4 2.76728 0.00003 -0.00021 -0.00018 -0.00039 2.76689 D5 -3.02134 -0.00002 -0.00119 -0.00012 -0.00131 -3.02265 D6 -0.81046 -0.00001 -0.00092 -0.00012 -0.00104 -0.81149 D7 1.74298 0.00000 -0.00198 -0.00021 -0.00216 1.74081 D8 -2.16800 -0.00002 -0.00239 -0.00040 -0.00277 -2.17077 D9 -2.65280 -0.00002 -0.00157 -0.00007 -0.00166 -2.65445 D10 -0.28058 -0.00005 -0.00199 -0.00027 -0.00227 -0.28285 D11 -0.11708 0.00001 -0.00196 0.00004 -0.00192 -0.11900 D12 2.25513 -0.00001 -0.00237 -0.00015 -0.00253 2.25260 D13 2.65389 0.00001 -0.00011 -0.00013 -0.00024 2.65365 D14 -0.00560 0.00000 0.00035 -0.00048 -0.00012 -0.00572 D15 0.08954 -0.00003 -0.00088 -0.00020 -0.00107 0.08846 D16 -2.56995 -0.00004 -0.00042 -0.00054 -0.00096 -2.57091 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004130 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-3.282941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:15 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 -0.991088 0.401157 -0.182224 2 17 0 -0.912278 -1.481804 1.160995 3 17 0 -3.214174 0.325369 -0.565738 4 17 0 1.053854 0.126938 -1.087653 5 6 0 -1.074769 2.007326 0.772511 6 6 0 -0.945412 2.283200 -0.605636 7 1 0 0.009689 2.605917 -0.991950 8 1 0 -1.835186 2.606594 -1.131736 9 1 0 -2.002972 2.108173 1.313580 10 17 0 0.351575 2.338746 1.909207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314302 0.000000 3 Cl 2.257197 3.397971 0.000000 4 Cl 2.253173 3.392660 4.304397 0.000000 5 C 1.870374 3.514449 3.032646 3.395159 0.000000 6 C 1.929624 4.159007 2.996995 2.979743 1.411428 7 H 2.553072 4.711120 3.971882 2.691612 2.155848 8 H 2.545196 4.777381 2.725059 3.807517 2.136238 9 H 2.485004 3.755108 2.859587 4.362958 1.079114 10 Cl 3.151361 4.093134 4.784726 3.790311 1.853746 6 7 8 9 10 6 C 0.000000 7 H 1.079630 0.000000 8 H 1.083080 1.850163 0.000000 9 H 2.198286 3.100649 2.501229 0.000000 10 Cl 2.830140 2.933424 3.755130 2.439637 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035705 0.7677287 0.6796244 Leave Link 202 at Sat Feb 6 19:40:15 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1816846521 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 19:40:15 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:15 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 19:40:15 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:40:16 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88026327465 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026327465 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=3.33D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3410.88026479924 Delta-E= -0.000001524589 Rises=F Damp=F DIIS: error= 7.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3410.88026479924 IErMin= 2 ErrMin= 7.83D-06 ErrMax= 7.83D-06 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-02 0.101D+01 Coeff: -0.659D-02 0.101D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=6.82D-05 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3410.88026481794 Delta-E= -0.000000018707 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3410.88026481794 IErMin= 2 ErrMin= 7.83D-06 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.593D+00 0.415D+00 Coeff: -0.823D-02 0.593D+00 0.415D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=6.34D-05 DE=-1.87D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3410.88026484558 Delta-E= -0.000000027641 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3410.88026484558 IErMin= 2 ErrMin= 7.83D-06 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-02 0.378D+00 0.345D+00 0.282D+00 Coeff: -0.610D-02 0.378D+00 0.345D+00 0.282D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.16D-05 DE=-2.76D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3410.88026485059 Delta-E= -0.000000005008 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3410.88026485059 IErMin= 2 ErrMin= 7.83D-06 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 1.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-03-0.157D-01 0.103D+00 0.411D+00 0.502D+00 Coeff: -0.887D-03-0.157D-01 0.103D+00 0.411D+00 0.502D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.17D-05 DE=-5.01D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3410.88026485799 Delta-E= -0.000000007394 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3410.88026485799 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 8.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.596D-01 0.203D-02 0.113D+00 0.228D+00 0.716D+00 Coeff: 0.537D-03-0.596D-01 0.203D-02 0.113D+00 0.228D+00 0.716D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=8.95D-06 DE=-7.39D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3410.88026485953 Delta-E= -0.000000001541 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3410.88026485953 IErMin= 7 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 8.12D-11 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-03-0.140D-01-0.342D-01-0.106D+00-0.113D+00 0.264D+00 Coeff-Com: 0.100D+01 Coeff: 0.512D-03-0.140D-01-0.342D-01-0.106D+00-0.113D+00 0.264D+00 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=1.12D-05 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3410.88026486056 Delta-E= -0.000000001037 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3410.88026486056 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 8.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.307D-01-0.946D-02-0.630D-01-0.160D+00-0.305D+00 Coeff-Com: 0.269D+00 0.124D+01 Coeff: -0.201D-03 0.307D-01-0.946D-02-0.630D-01-0.160D+00-0.305D+00 Coeff: 0.269D+00 0.124D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=1.09D-05 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3410.88026486099 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3410.88026486099 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 7.92D-12 BMatP= 3.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.181D-01 0.168D-02-0.171D-01-0.565D-01-0.197D+00 Coeff-Com: -0.141D-01 0.628D+00 0.637D+00 Coeff: -0.198D-03 0.181D-01 0.168D-02-0.171D-01-0.565D-01-0.197D+00 Coeff: -0.141D-01 0.628D+00 0.637D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.18D-06 DE=-4.24D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3410.88026486101 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3410.88026486101 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 7.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04-0.175D-02 0.384D-02 0.737D-02 0.259D-01 0.135D-01 Coeff-Com: -0.682D-01-0.120D+00 0.228D+00 0.912D+00 Coeff: -0.141D-04-0.175D-02 0.384D-02 0.737D-02 0.259D-01 0.135D-01 Coeff: -0.682D-01-0.120D+00 0.228D+00 0.912D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=8.68D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3410.88026486100 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3410.88026486101 IErMin=11 ErrMin= 8.34D-08 ErrMax= 8.34D-08 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-05-0.220D-02 0.153D-02 0.604D-02 0.141D-01 0.217D-01 Coeff-Com: -0.292D-01-0.102D+00 0.472D-01 0.415D+00 0.628D+00 Coeff: 0.814D-05-0.220D-02 0.153D-02 0.604D-02 0.141D-01 0.217D-01 Coeff: -0.292D-01-0.102D+00 0.472D-01 0.415D+00 0.628D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.69D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3410.88026486100 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -3410.88026486101 IErMin=12 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 3.70D-14 BMatP= 3.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-05-0.516D-03-0.118D-03 0.152D-02 0.347D-04 0.565D-02 Coeff-Com: 0.175D-02-0.169D-01-0.288D-01-0.153D-01 0.228D+00 0.824D+00 Coeff: 0.572D-05-0.516D-03-0.118D-03 0.152D-02 0.347D-04 0.565D-02 Coeff: 0.175D-02-0.169D-01-0.288D-01-0.153D-01 0.228D+00 0.824D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=1.26D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026486 A.U. after 12 cycles Convg = 0.7730D-08 -V/T = 2.0038 KE= 3.398102019258D+03 PE=-1.006258328980D+04 EE= 2.289419321032D+03 Leave Link 502 at Sat Feb 6 19:40:36 2010, MaxMem= 33554432 cpu: 19.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:36 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 19:40:36 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 19:40:43 2010, MaxMem= 33554432 cpu: 7.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32372368D+00 1.09544720D+00-4.48596303D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000013114 -0.000019280 -0.000000800 2 17 0.000007956 0.000003136 0.000007495 3 17 0.000010779 0.000011186 -0.000000338 4 17 0.000010611 -0.000007813 0.000000205 5 6 -0.000074634 -0.000011221 -0.000033399 6 6 0.000061930 0.000022745 -0.000016786 7 1 -0.000026882 -0.000002169 0.000005520 8 1 -0.000013634 -0.000020894 0.000008725 9 1 0.000010668 0.000017494 0.000007992 10 17 0.000026320 0.000006816 0.000021387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074634 RMS 0.000022856 Leave Link 716 at Sat Feb 6 19:40:43 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 0.000035839 RMS 0.000010996 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 = .10996D-04 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 15 16 17 18 19 20 21 22 DE= -4.15D-07 DEPred=-3.28D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.66D-03 DXMaxT set to 6.82D-01 Eigenvalues --- 0.00608 0.01906 0.02208 0.02987 0.03319 Eigenvalues --- 0.03753 0.04137 0.05854 0.06743 0.08016 Eigenvalues --- 0.08852 0.10982 0.11272 0.12237 0.13483 Eigenvalues --- 0.15028 0.18495 0.20078 0.23321 0.29401 Eigenvalues --- 0.37200 0.39496 0.41485 0.475691000.00000 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: 22 21 20 19 18 RFO step: Lambda=-1.33208644D-08. DIIS coeffs: 1.16328 -0.14857 -0.06877 0.08681 -0.03275 Iteration 1 RMS(Cart)= 0.00015570 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.37340 0.00000 0.00017 -0.00011 0.00006 4.37346 R2 4.26548 -0.00001 -0.00006 0.00001 -0.00004 4.26544 R3 4.25788 0.00001 0.00004 0.00005 0.00009 4.25797 R4 3.53450 0.00001 0.00010 -0.00006 0.00003 3.53453 R5 3.64646 0.00000 -0.00001 0.00006 0.00005 3.64651 R6 2.66721 0.00000 0.00000 0.00000 0.00001 2.66722 R7 2.03923 0.00000 0.00000 -0.00001 -0.00002 2.03921 R8 3.50307 0.00004 0.00003 0.00011 0.00014 3.50321 R9 2.04020 -0.00003 0.00002 -0.00007 -0.00005 2.04015 R10 2.04673 0.00000 0.00002 -0.00002 0.00000 2.04673 A1 1.67582 0.00002 0.00011 0.00004 0.00015 1.67597 A2 1.67429 -0.00001 -0.00003 0.00001 -0.00001 1.67428 A3 1.98662 0.00000 0.00000 -0.00004 -0.00003 1.98659 A4 2.73915 -0.00001 -0.00002 -0.00004 -0.00006 2.73909 A5 1.64236 -0.00002 -0.00015 -0.00005 -0.00021 1.64215 A6 1.58958 -0.00002 -0.00008 -0.00004 -0.00013 1.58945 A7 1.92862 0.00001 0.00012 0.00005 0.00017 1.92880 A8 1.57984 0.00001 0.00001 0.00002 0.00004 1.57988 A9 1.95484 0.00001 0.00007 0.00017 0.00024 1.95508 A10 2.01762 0.00000 -0.00011 -0.00005 -0.00016 2.01746 A11 2.15333 0.00001 0.00008 0.00002 0.00009 2.15343 A12 2.08664 0.00000 -0.00009 0.00000 -0.00009 2.08655 A13 1.91524 -0.00001 0.00005 -0.00010 -0.00005 1.91519 A14 1.97251 0.00000 -0.00002 0.00013 0.00010 1.97262 A15 1.95882 -0.00001 -0.00007 -0.00010 -0.00016 1.95866 A16 2.08161 0.00001 0.00002 0.00006 0.00008 2.08169 A17 2.04582 -0.00002 0.00002 -0.00013 -0.00011 2.04571 A18 2.05297 0.00001 0.00000 0.00005 0.00005 2.05302 D1 -1.16214 0.00000 -0.00004 0.00000 -0.00004 -1.16217 D2 1.04902 0.00000 -0.00001 -0.00002 -0.00003 1.04899 D3 0.55574 0.00001 0.00003 0.00001 0.00003 0.55577 D4 2.76689 0.00000 0.00005 -0.00001 0.00004 2.76693 D5 -3.02265 0.00000 -0.00008 -0.00003 -0.00011 -3.02276 D6 -0.81149 0.00000 -0.00005 -0.00005 -0.00010 -0.81160 D7 1.74081 0.00000 -0.00017 0.00003 -0.00015 1.74067 D8 -2.17077 0.00000 -0.00026 0.00013 -0.00013 -2.17090 D9 -2.65445 0.00000 -0.00010 -0.00001 -0.00011 -2.65456 D10 -0.28285 0.00000 -0.00018 0.00009 -0.00009 -0.28294 D11 -0.11900 0.00000 -0.00014 -0.00004 -0.00018 -0.11918 D12 2.25260 0.00000 -0.00023 0.00007 -0.00016 2.25244 D13 2.65365 -0.00001 -0.00003 -0.00034 -0.00037 2.65328 D14 -0.00572 -0.00001 -0.00011 -0.00032 -0.00043 -0.00615 D15 0.08846 0.00000 -0.00011 -0.00015 -0.00026 0.08820 D16 -2.57091 -0.00001 -0.00020 -0.00013 -0.00032 -2.57123 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.005775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2572 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2532 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8704 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9296 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0791 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8537 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0796 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.0177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.9295 -DE/DX = 0.0 ! ! A3 A(2,1,5) 113.8252 -DE/DX = 0.0 ! ! A4 A(2,1,6) 156.9416 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.1001 -DE/DX = 0.0 ! ! A6 A(3,1,6) 91.0761 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.502 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.5181 -DE/DX = 0.0 ! ! A9 A(1,5,9) 112.0043 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.6014 -DE/DX = 0.0 ! ! A11 A(6,5,9) 123.377 -DE/DX = 0.0 ! ! A12 A(6,5,10) 119.5555 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.7352 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0167 -DE/DX = 0.0 ! ! A15 A(1,6,8) 112.2323 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2675 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.2168 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.6263 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) -66.5855 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 60.1044 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 31.8414 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 158.5313 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -173.1851 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -46.4952 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 99.7412 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -124.3759 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -152.089 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -16.2061 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -6.8182 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 129.0647 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 152.043 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -0.3277 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 5.0684 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -147.3022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.319 Angstoms. Leave Link 103 at Sat Feb 6 19:40:43 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 -0.991088 0.401157 -0.182224 2 17 0 -0.912278 -1.481804 1.160995 3 17 0 -3.214174 0.325369 -0.565738 4 17 0 1.053854 0.126938 -1.087653 5 6 0 -1.074769 2.007326 0.772511 6 6 0 -0.945412 2.283200 -0.605636 7 1 0 0.009689 2.605917 -0.991950 8 1 0 -1.835186 2.606594 -1.131736 9 1 0 -2.002972 2.108173 1.313580 10 17 0 0.351575 2.338746 1.909207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314302 0.000000 3 Cl 2.257197 3.397971 0.000000 4 Cl 2.253173 3.392660 4.304397 0.000000 5 C 1.870374 3.514449 3.032646 3.395159 0.000000 6 C 1.929624 4.159007 2.996995 2.979743 1.411428 7 H 2.553072 4.711120 3.971882 2.691612 2.155848 8 H 2.545196 4.777381 2.725059 3.807517 2.136238 9 H 2.485004 3.755108 2.859587 4.362958 1.079114 10 Cl 3.151361 4.093134 4.784726 3.790311 1.853746 6 7 8 9 10 6 C 0.000000 7 H 1.079630 0.000000 8 H 1.083080 1.850163 0.000000 9 H 2.198286 3.100649 2.501229 0.000000 10 Cl 2.830140 2.933424 3.755130 2.439637 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035705 0.7677287 0.6796244 Leave Link 202 at Sat Feb 6 19:40:43 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 -- -297.99447-100.70796-100.64318-100.63502-100.60587 Alpha occ. eigenvalues -- -35.63357 -30.99284 -30.98616 -30.96890 -10.10071 Alpha occ. eigenvalues -- -10.03135 -9.27550 -9.20918 -9.20093 -9.17107 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03672 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97059 -6.96456 -6.96332 -6.94025 Alpha occ. eigenvalues -- -6.93513 -6.93398 -3.97674 -2.55738 -2.54841 Alpha occ. eigenvalues -- -2.51427 -0.75593 -0.66734 -0.63157 -0.62524 Alpha occ. eigenvalues -- -0.59219 -0.49091 -0.39086 -0.35681 -0.28370 Alpha occ. eigenvalues -- -0.27805 -0.23011 -0.21958 -0.21380 -0.20245 Alpha occ. eigenvalues -- -0.19492 -0.18543 -0.17841 -0.17492 -0.17033 Alpha occ. eigenvalues -- -0.15457 -0.14239 -0.13172 -0.12105 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00497 0.07588 0.12487 0.16419 0.18104 Alpha virt. eigenvalues -- 0.19712 0.20855 0.26988 0.29355 0.33071 Alpha virt. eigenvalues -- 0.34661 0.36838 0.40980 0.41562 0.45429 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69264 0.70185 0.71681 Alpha virt. eigenvalues -- 0.73731 0.75894 0.76971 0.78695 0.80724 Alpha virt. eigenvalues -- 0.82649 0.87847 0.88716 0.90367 0.92776 Alpha virt. eigenvalues -- 0.94292 0.95717 0.99069 1.01833 1.05132 Alpha virt. eigenvalues -- 1.09698 1.13735 1.21265 1.22718 1.40309 Alpha virt. eigenvalues -- 1.85297 1.93296 1.98302 3.18187 3.22684 Alpha virt. eigenvalues -- 3.24334 3.36706 3.37683 23.42044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156956 0.253842 0.137068 0.156600 -0.159820 -0.046034 2 Cl 0.253842 17.271289 -0.031181 -0.028589 -0.012703 0.000644 3 Cl 0.137068 -0.031181 17.347373 -0.001912 -0.022565 -0.028288 4 Cl 0.156600 -0.028589 -0.001912 17.320738 -0.014057 -0.018967 5 C -0.159820 -0.012703 -0.022565 -0.014057 6.440514 -0.016872 6 C -0.046034 0.000644 -0.028288 -0.018967 -0.016872 6.111081 7 H -0.016611 -0.000030 0.001578 -0.004213 -0.026237 0.328481 8 H -0.034881 -0.000072 0.002263 0.001646 -0.020400 0.320194 9 H -0.034718 -0.001307 0.008962 -0.000211 0.323119 -0.024734 10 Cl -0.061475 -0.000812 0.000791 0.001878 0.140291 -0.050289 7 8 9 10 1 Ni -0.016611 -0.034881 -0.034718 -0.061475 2 Cl -0.000030 -0.000072 -0.001307 -0.000812 3 Cl 0.001578 0.002263 0.008962 0.000791 4 Cl -0.004213 0.001646 -0.000211 0.001878 5 C -0.026237 -0.020400 0.323119 0.140291 6 C 0.328481 0.320194 -0.024734 -0.050289 7 H 0.469663 -0.025990 0.001524 0.002972 8 H -0.025990 0.496222 -0.000596 0.001897 9 H 0.001524 -0.000596 0.468952 -0.038013 10 Cl 0.002972 0.001897 -0.038013 16.992865 Mulliken atomic charges: 1 1 Ni 0.649072 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.631270 6 C -0.575215 7 H 0.268863 8 H 0.259715 9 H 0.297022 10 Cl 0.009896 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649072 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.334248 6 C -0.046636 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl 0.009896 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2315.7647 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3646 Y= 2.7843 Z= -1.1402 Tot= 4.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.2326 YY= -89.3386 ZZ= -89.9991 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7092 YY= 5.1849 ZZ= 4.5243 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 262.8350 YYY= -151.1758 ZZZ= -53.0295 XYY= 65.1866 XXY= -46.8861 XXZ= -1.6317 XZZ= 65.7507 YZZ= -50.3773 YYZ= -31.7383 XYZ= -7.7523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1522.6556 YYYY= -1157.7137 ZZZZ= -684.7435 XXXY= 61.9145 XXXZ= -46.4906 YYYX= 38.1780 YYYZ= -103.9141 ZZZX= -6.3947 ZZZY= -87.4944 XXYY= -394.5269 XXZZ= -330.3057 YYZZ= -310.5779 XXYZ= -10.8222 YYXZ= -2.9233 ZZXY= 9.4848 N-N= 9.641816846521D+02 E-N=-1.006258329530D+04 KE= 3.398102019258D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:40:43 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H3Cl4Ni1(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,-0.9910884542,0.4011572527,-0.1822239 601\Cl,-0.9122775503,-1.4818042365,1.1609950854\Cl,-3.2141742357,0.325 3689177,-0.5657377738\Cl,1.0538536169,0.1269379767,-1.0876534299\C,-1. 0747691302,2.0073260603,0.7725110553\C,-0.945411554,2.2832003616,-0.60 56357088\H,0.0096887967,2.6059165908,-0.9919496231\H,-1.8351861653,2.6 065939248,-1.1317355815\H,-2.0029723083,2.1081732122,1.3135805\Cl,0.35 15754044,2.3387459497,1.9092065966\\Version=EM64L-GDVRevH.01\HF=-3410. 8802649\RMSD=7.730e-09\RMSF=2.286e-05\Dipole=-0.2077617,2.2284908,-0.1 221562\Quadrupole=-7.2185277,3.8548153,3.3637124,-3.7925827,0.1966525, 0.9825523\PG=C01 [X(C2H3Cl4Ni1)]\\@ The archive entry for this job was punched. ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Leave Link 9999 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 12 minutes 34.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:40:44 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 19:40:44 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/3.chk Charge = -1 Multiplicity = 1 Ni,0,-0.9910884542,0.4011572527,-0.1822239601 Cl,0,-0.9122775503,-1.4818042365,1.1609950854 Cl,0,-3.2141742357,0.3253689177,-0.5657377738 Cl,0,1.0538536169,0.1269379767,-1.0876534299 C,0,-1.0747691302,2.0073260603,0.7725110553 C,0,-0.945411554,2.2832003616,-0.6056357088 H,0,0.0096887967,2.6059165908,-0.9919496231 H,0,-1.8351861653,2.6065939248,-1.1317355815 H,0,-2.0029723083,2.1081732122,1.3135805 Cl,0,0.3515754044,2.3387459497,1.9092065966 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 1 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 1 1 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2572 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2532 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8704 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9296 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0791 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8537 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0796 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 96.0177 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 95.9295 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 113.8252 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 156.9416 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 94.1001 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 91.0761 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 110.502 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.5181 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 112.0043 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 115.6014 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 123.377 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 119.5555 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.7352 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 113.0167 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 112.2323 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.2675 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 117.2168 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.6263 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) -66.5855 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 60.1044 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 31.8414 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 158.5313 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -173.1851 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -46.4952 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 99.7412 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -124.3759 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -152.089 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -16.2061 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) -6.8182 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 129.0647 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 152.043 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -0.3277 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) 5.0684 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -147.3022 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 19:40:44 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 -0.991088 0.401157 -0.182224 2 17 0 -0.912278 -1.481804 1.160995 3 17 0 -3.214174 0.325369 -0.565738 4 17 0 1.053854 0.126938 -1.087653 5 6 0 -1.074769 2.007326 0.772511 6 6 0 -0.945412 2.283200 -0.605636 7 1 0 0.009689 2.605917 -0.991950 8 1 0 -1.835186 2.606594 -1.131736 9 1 0 -2.002972 2.108173 1.313580 10 17 0 0.351575 2.338746 1.909207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314302 0.000000 3 Cl 2.257197 3.397971 0.000000 4 Cl 2.253173 3.392660 4.304397 0.000000 5 C 1.870374 3.514449 3.032646 3.395159 0.000000 6 C 1.929624 4.159007 2.996995 2.979743 1.411428 7 H 2.553072 4.711120 3.971882 2.691612 2.155848 8 H 2.545196 4.777381 2.725059 3.807517 2.136238 9 H 2.485004 3.755108 2.859587 4.362958 1.079114 10 Cl 3.151361 4.093134 4.784726 3.790311 1.853746 6 7 8 9 10 6 C 0.000000 7 H 1.079630 0.000000 8 H 1.083080 1.850163 0.000000 9 H 2.198286 3.100649 2.501229 0.000000 10 Cl 2.830140 2.933424 3.755130 2.439637 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035705 0.7677287 0.6796244 Leave Link 202 at Sat Feb 6 19:40:44 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. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1816846521 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 19:40:44 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= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:44 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 19:40:45 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/3.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 19:40:45 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. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88026486100 DIIS: error= 1.69D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026486100 IErMin= 1 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=6.42D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026486 A.U. after 1 cycles Convg = 0.5888D-08 -V/T = 2.0038 KE= 3.398102014557D+03 PE=-1.006258329060D+04 EE= 2.289419326527D+03 Leave Link 502 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 105 NOA= 56 NOB= 56 NVA= 49 NVB= 49 **** Warning!!: The largest alpha MO coefficient is 0.11131225D+02 Leave Link 801 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:40:48 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 19:40:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554349. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 33.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=16310521. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 8.32D-15 3.03D-09 XBig12= 1.63D+02 6.14D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.32D-15 3.03D-09 XBig12= 8.02D+01 3.33D+00. 30 vectors produced by pass 2 Test12= 8.32D-15 3.03D-09 XBig12= 1.50D+00 2.19D-01. 30 vectors produced by pass 3 Test12= 8.32D-15 3.03D-09 XBig12= 1.10D-02 2.24D-02. 30 vectors produced by pass 4 Test12= 8.32D-15 3.03D-09 XBig12= 3.04D-05 1.05D-03. 30 vectors produced by pass 5 Test12= 8.32D-15 3.03D-09 XBig12= 5.77D-08 3.74D-05. 10 vectors produced by pass 6 Test12= 8.32D-15 3.03D-09 XBig12= 7.88D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 8.32D-15 3.03D-09 XBig12= 1.03D-13 4.97D-08. Inverted reduced A of dimension 193 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.78 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 19:42:01 2010, MaxMem= 33554432 cpu: 39.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.99447-100.70796-100.64319-100.63502-100.60587 Alpha occ. eigenvalues -- -35.63357 -30.99284 -30.98616 -30.96890 -10.10071 Alpha occ. eigenvalues -- -10.03135 -9.27550 -9.20918 -9.20093 -9.17107 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03672 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97059 -6.96456 -6.96332 -6.94025 Alpha occ. eigenvalues -- -6.93513 -6.93398 -3.97674 -2.55738 -2.54841 Alpha occ. eigenvalues -- -2.51427 -0.75593 -0.66734 -0.63157 -0.62524 Alpha occ. eigenvalues -- -0.59219 -0.49091 -0.39086 -0.35681 -0.28370 Alpha occ. eigenvalues -- -0.27805 -0.23011 -0.21958 -0.21380 -0.20245 Alpha occ. eigenvalues -- -0.19492 -0.18543 -0.17841 -0.17492 -0.17033 Alpha occ. eigenvalues -- -0.15457 -0.14239 -0.13172 -0.12105 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00497 0.07588 0.12487 0.16419 0.18104 Alpha virt. eigenvalues -- 0.19712 0.20855 0.26988 0.29355 0.33071 Alpha virt. eigenvalues -- 0.34661 0.36838 0.40980 0.41562 0.45429 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69264 0.70185 0.71681 Alpha virt. eigenvalues -- 0.73731 0.75894 0.76971 0.78695 0.80724 Alpha virt. eigenvalues -- 0.82649 0.87847 0.88716 0.90367 0.92776 Alpha virt. eigenvalues -- 0.94292 0.95717 0.99069 1.01833 1.05132 Alpha virt. eigenvalues -- 1.09698 1.13735 1.21265 1.22718 1.40309 Alpha virt. eigenvalues -- 1.85297 1.93296 1.98302 3.18187 3.22684 Alpha virt. eigenvalues -- 3.24334 3.36706 3.37683 23.42044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156956 0.253842 0.137068 0.156600 -0.159820 -0.046034 2 Cl 0.253842 17.271289 -0.031181 -0.028589 -0.012703 0.000644 3 Cl 0.137068 -0.031181 17.347373 -0.001912 -0.022565 -0.028288 4 Cl 0.156600 -0.028589 -0.001912 17.320738 -0.014057 -0.018967 5 C -0.159820 -0.012703 -0.022565 -0.014057 6.440514 -0.016872 6 C -0.046034 0.000644 -0.028288 -0.018967 -0.016872 6.111081 7 H -0.016611 -0.000030 0.001578 -0.004213 -0.026237 0.328481 8 H -0.034881 -0.000072 0.002263 0.001646 -0.020400 0.320194 9 H -0.034718 -0.001307 0.008962 -0.000211 0.323119 -0.024734 10 Cl -0.061475 -0.000812 0.000791 0.001878 0.140291 -0.050289 7 8 9 10 1 Ni -0.016611 -0.034881 -0.034718 -0.061475 2 Cl -0.000030 -0.000072 -0.001307 -0.000812 3 Cl 0.001578 0.002263 0.008962 0.000791 4 Cl -0.004213 0.001646 -0.000211 0.001878 5 C -0.026237 -0.020400 0.323119 0.140291 6 C 0.328481 0.320194 -0.024734 -0.050289 7 H 0.469663 -0.025990 0.001524 0.002972 8 H -0.025990 0.496222 -0.000596 0.001897 9 H 0.001524 -0.000596 0.468952 -0.038013 10 Cl 0.002972 0.001897 -0.038013 16.992865 Mulliken atomic charges: 1 1 Ni 0.649073 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.631270 6 C -0.575215 7 H 0.268863 8 H 0.259715 9 H 0.297022 10 Cl 0.009896 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649073 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.334248 6 C -0.046637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl 0.009896 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.615460 2 Cl -0.607717 3 Cl -0.547309 4 Cl -0.549539 5 C 0.566260 6 C -0.152382 7 H 0.065819 8 H 0.042183 9 H 0.004826 10 Cl -0.437602 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615460 2 Cl -0.607717 3 Cl -0.547309 4 Cl -0.549539 5 C 0.571086 6 C -0.044380 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl -0.437602 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2315.7648 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3646 Y= 2.7843 Z= -1.1402 Tot= 4.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.2326 YY= -89.3386 ZZ= -89.9991 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7092 YY= 5.1849 ZZ= 4.5243 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 262.8350 YYY= -151.1758 ZZZ= -53.0295 XYY= 65.1866 XXY= -46.8861 XXZ= -1.6317 XZZ= 65.7507 YZZ= -50.3773 YYZ= -31.7383 XYZ= -7.7523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1522.6557 YYYY= -1157.7138 ZZZZ= -684.7435 XXXY= 61.9146 XXXZ= -46.4907 YYYX= 38.1780 YYYZ= -103.9141 ZZZX= -6.3947 ZZZY= -87.4944 XXYY= -394.5269 XXZZ= -330.3057 YYZZ= -310.5779 XXYZ= -10.8222 YYXZ= -2.9233 ZZXY= 9.4848 N-N= 9.641816846521D+02 E-N=-1.006258327647D+04 KE= 3.398102014557D+03 Exact polarizability: 102.535 3.712 90.507 5.243 -2.073 82.305 Approx polarizability: 163.905 2.798 138.891 6.975 -7.849 123.404 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:42:01 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 19:42:01 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 19:42:01 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:42:59 2010, MaxMem= 33554432 cpu: 57.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32372423D+00 1.09544610D+00-4.48596137D-01 Polarizability= 1.02534687D+02 3.71248667D+00 9.05066102D+01 5.24336952D+00-2.07346773D+00 8.23048314D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.9306 0.0045 0.0069 0.0082 2.4829 7.3260 Low frequencies --- 56.1983 80.7162 122.9275 Diagonal vibrational polarizability: 15.7776695 16.0631004 19.6993612 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 -- 56.1591 80.7055 122.9270 Red. masses -- 27.1062 14.2197 20.8254 Frc consts -- 0.0504 0.0546 0.1854 IR Inten -- 0.0989 0.1596 3.3755 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.03 -0.10 -0.08 0.00 0.00 -0.05 -0.01 -0.15 2 17 0.12 0.41 0.44 -0.13 0.04 0.07 0.19 0.16 0.04 3 17 0.05 -0.07 -0.25 -0.04 -0.16 -0.19 -0.15 0.15 0.26 4 17 -0.12 -0.04 -0.35 0.03 0.24 0.21 0.18 0.11 0.28 5 6 -0.04 -0.12 0.14 0.07 -0.08 0.12 -0.08 0.01 -0.26 6 6 -0.01 0.05 0.16 -0.24 0.03 0.11 0.04 -0.03 -0.27 7 1 0.00 0.12 0.23 -0.33 0.12 -0.05 0.09 -0.12 -0.22 8 1 0.01 0.15 0.20 -0.36 0.02 0.33 0.10 0.04 -0.31 9 1 -0.05 -0.20 0.14 0.19 -0.17 0.34 -0.11 0.15 -0.34 10 17 -0.05 -0.33 0.19 0.33 -0.10 -0.19 -0.13 -0.41 -0.13 4 5 6 A A A Frequencies -- 140.1994 166.1920 189.3620 Red. masses -- 33.1999 21.5426 11.3251 Frc consts -- 0.3845 0.3506 0.2393 IR Inten -- 0.4386 2.0032 5.4436 Atom AN X Y Z X Y Z X Y Z 1 28 -0.21 0.02 0.12 0.02 -0.27 -0.02 0.02 0.05 0.24 2 17 0.64 -0.09 -0.08 0.02 -0.19 0.25 -0.02 -0.15 0.06 3 17 -0.16 0.21 -0.40 -0.07 0.43 -0.09 0.15 0.01 -0.08 4 17 -0.25 -0.25 0.24 0.09 0.29 -0.12 -0.10 0.14 -0.09 5 6 0.02 0.08 0.07 0.01 -0.30 0.05 -0.12 0.24 -0.17 6 6 0.01 0.02 0.06 -0.06 -0.26 0.04 0.10 0.01 -0.18 7 1 0.05 -0.14 0.03 -0.10 -0.15 0.05 0.18 -0.17 -0.14 8 1 0.04 0.09 0.06 -0.09 -0.33 0.06 0.20 -0.07 -0.39 9 1 0.04 0.18 0.09 0.01 -0.41 0.07 -0.14 0.53 -0.26 10 17 0.10 0.06 -0.01 -0.04 0.13 -0.05 -0.06 -0.19 -0.15 7 8 9 A A A Frequencies -- 233.5306 304.5574 319.8375 Red. masses -- 6.7091 30.8821 22.3717 Frc consts -- 0.2156 1.6877 1.3484 IR Inten -- 6.7077 15.4527 29.8345 Atom AN X Y Z X Y Z X Y Z 1 28 0.07 0.04 0.03 -0.01 0.01 -0.30 0.01 -0.25 0.18 2 17 0.00 0.01 -0.03 0.01 -0.18 0.13 -0.03 0.48 -0.33 3 17 0.11 0.11 0.01 0.53 0.05 0.13 0.18 0.05 0.01 4 17 0.05 -0.14 0.01 -0.53 0.09 0.26 -0.19 0.09 0.05 5 6 -0.24 -0.08 0.14 0.10 -0.12 -0.07 0.01 -0.20 0.01 6 6 -0.33 0.06 0.16 -0.01 0.07 -0.06 0.07 -0.32 -0.01 7 1 -0.40 0.32 0.20 -0.05 0.20 -0.06 0.10 -0.37 0.02 8 1 -0.40 -0.07 0.20 -0.06 0.18 0.09 0.11 -0.38 -0.10 9 1 -0.18 -0.26 0.28 0.10 -0.24 -0.05 0.00 -0.15 -0.02 10 17 -0.06 -0.05 -0.17 -0.02 0.02 0.02 -0.01 0.01 -0.02 10 11 12 A A A Frequencies -- 381.3075 387.0085 511.0724 Red. masses -- 3.2996 19.9061 6.6957 Frc consts -- 0.2827 1.7566 1.0304 IR Inten -- 4.8215 57.4596 3.1423 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.01 -0.02 0.43 0.02 0.02 -0.01 -0.15 0.03 2 17 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 3 17 -0.04 -0.03 0.01 -0.34 -0.01 -0.06 0.00 0.00 0.00 4 17 -0.03 0.02 0.02 -0.31 0.03 0.11 0.01 -0.01 0.00 5 6 -0.09 -0.08 0.12 0.08 -0.04 -0.10 0.13 0.05 -0.15 6 6 0.27 0.05 0.20 -0.09 0.03 -0.11 -0.01 0.59 0.06 7 1 0.44 0.02 0.57 -0.24 0.37 -0.21 -0.03 0.52 -0.07 8 1 0.50 0.17 -0.11 -0.27 -0.31 -0.02 -0.10 0.47 0.14 9 1 -0.14 -0.08 0.04 0.06 -0.34 -0.09 0.10 -0.17 -0.15 10 17 -0.03 0.01 -0.12 -0.03 -0.04 0.01 -0.04 0.00 -0.02 13 14 15 A A A Frequencies -- 552.7884 645.2734 815.1892 Red. masses -- 5.8745 5.3743 1.0853 Frc consts -- 1.0576 1.3184 0.4249 IR Inten -- 6.1514 107.8985 1.1562 Atom AN X Y Z X Y Z X Y Z 1 28 -0.04 0.11 0.07 0.01 -0.04 -0.04 -0.02 0.00 0.00 2 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.39 -0.38 -0.03 0.30 0.37 0.21 0.01 0.03 -0.01 6 6 0.05 -0.02 -0.04 0.01 -0.11 0.17 0.06 0.00 0.00 7 1 -0.07 0.04 -0.28 -0.16 -0.15 -0.28 -0.11 0.58 0.08 8 1 -0.12 0.12 0.34 -0.22 -0.20 0.51 -0.10 -0.71 -0.18 9 1 0.33 -0.57 -0.09 0.23 0.35 0.09 -0.02 -0.30 0.02 10 17 -0.12 -0.01 -0.07 -0.11 -0.03 -0.08 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 958.0360 1040.3412 1098.8072 Red. masses -- 1.1639 1.2274 1.2022 Frc consts -- 0.6294 0.7827 0.8552 IR Inten -- 23.9335 40.1338 1.0389 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.04 -0.09 0.00 0.00 -0.05 0.00 0.07 -0.04 0.04 6 6 0.06 0.00 0.02 -0.01 0.10 0.08 -0.08 0.02 -0.04 7 1 -0.14 0.34 -0.19 0.06 -0.64 -0.35 0.08 0.12 0.40 8 1 -0.19 -0.11 0.35 -0.04 -0.59 -0.27 0.16 -0.08 -0.50 9 1 -0.05 0.78 -0.18 -0.02 0.13 -0.07 0.35 0.50 0.39 10 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1234.6704 1310.9115 1515.5167 Red. masses -- 1.7648 1.7795 1.2359 Frc consts -- 1.5851 1.8017 1.6724 IR Inten -- 8.3067 34.9757 18.9878 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 -0.09 -0.01 0.15 0.05 -0.02 0.23 0.00 0.00 0.05 6 6 0.10 0.06 -0.15 -0.04 0.03 -0.11 0.01 0.05 -0.12 7 1 -0.04 0.00 -0.59 -0.06 0.14 -0.12 0.38 -0.26 0.55 8 1 -0.05 0.06 0.08 0.15 0.11 -0.40 -0.44 -0.26 0.44 9 1 0.21 -0.14 0.71 -0.50 0.01 -0.67 -0.07 -0.01 -0.05 10 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3188.1438 3263.2512 3295.0376 Red. masses -- 1.0555 1.0915 1.1107 Frc consts -- 6.3209 6.8482 7.1049 IR Inten -- 0.0387 1.3845 0.2023 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.01 0.05 0.02 0.00 -0.01 6 6 -0.02 0.04 -0.05 0.02 0.00 -0.01 0.09 0.01 0.00 7 1 -0.49 -0.15 0.19 -0.17 -0.06 0.07 -0.72 -0.25 0.30 8 1 0.69 -0.24 0.40 -0.05 0.02 -0.03 -0.43 0.16 -0.27 9 1 -0.05 0.01 0.03 0.83 -0.10 -0.50 -0.17 0.02 0.11 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 224.83423 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1798.320372350.754012655.49804 X 0.73939 -0.65779 -0.14358 Y 0.58740 0.73446 -0.33990 Z 0.32904 0.16698 0.92944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04816 0.03685 0.03262 Rotational constants (GHZ): 1.00357 0.76773 0.67962 Zero-point vibrational energy 130457.7 (Joules/Mol) 31.18014 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.80 116.12 176.86 201.72 239.11 (Kelvin) 272.45 336.00 438.19 460.17 548.62 556.82 735.32 795.34 928.40 1172.87 1378.40 1496.82 1580.94 1776.41 1886.11 2180.49 4587.02 4695.08 4740.82 Zero-point correction= 0.049689 (Hartree/Particle) Thermal correction to Energy= 0.059376 Thermal correction to Enthalpy= 0.060320 Thermal correction to Gibbs Free Energy= 0.012509 Sum of electronic and zero-point Energies= -3410.830576 Sum of electronic and thermal Energies= -3410.820889 Sum of electronic and thermal Enthalpies= -3410.819945 Sum of electronic and thermal Free Energies= -3410.867755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.259 30.940 100.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.133 Rotational 0.889 2.981 30.796 Vibrational 35.482 24.979 27.697 Vibration 1 0.596 1.975 4.588 Vibration 2 0.600 1.962 3.874 Vibration 3 0.610 1.930 3.054 Vibration 4 0.615 1.913 2.801 Vibration 5 0.624 1.884 2.478 Vibration 6 0.633 1.855 2.234 Vibration 7 0.654 1.790 1.852 Vibration 8 0.695 1.665 1.392 Vibration 9 0.706 1.636 1.311 Vibration 10 0.751 1.510 1.034 Vibration 11 0.755 1.498 1.012 Vibration 12 0.866 1.225 0.631 Vibration 13 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.176237D-05 -5.753902 -13.248849 Total V=0 0.126262D+18 17.101272 39.377134 Vib (Bot) 0.110890D-19 -19.955108 -45.948333 Vib (Bot) 1 0.367870D+01 0.565694 1.302558 Vib (Bot) 2 0.255151D+01 0.406797 0.936686 Vib (Bot) 3 0.166129D+01 0.220445 0.507594 Vib (Bot) 4 0.145025D+01 0.161444 0.371739 Vib (Bot) 5 0.121410D+01 0.084255 0.194004 Vib (Bot) 6 0.105716D+01 0.024142 0.055590 Vib (Bot) 7 0.842083D+00 -0.074645 -0.171876 Vib (Bot) 8 0.622826D+00 -0.205633 -0.473489 Vib (Bot) 9 0.587801D+00 -0.230770 -0.531367 Vib (Bot) 10 0.473739D+00 -0.324461 -0.747099 Vib (Bot) 11 0.464885D+00 -0.332654 -0.765965 Vib (Bot) 12 0.318411D+00 -0.497012 -1.144412 Vib (Bot) 13 0.283132D+00 -0.548011 -1.261841 Vib (V=0) 0.794450D+03 2.900067 6.677650 Vib (V=0) 1 0.421252D+01 0.624542 1.438061 Vib (V=0) 2 0.310004D+01 0.491367 1.131415 Vib (V=0) 3 0.223490D+01 0.349258 0.804197 Vib (V=0) 4 0.203403D+01 0.308357 0.710017 Vib (V=0) 5 0.181303D+01 0.258404 0.594998 Vib (V=0) 6 0.166944D+01 0.222572 0.512490 Vib (V=0) 7 0.147934D+01 0.170068 0.391595 Vib (V=0) 8 0.129869D+01 0.113507 0.261359 Vib (V=0) 9 0.127169D+01 0.104382 0.240349 Vib (V=0) 10 0.118879D+01 0.075104 0.172934 Vib (V=0) 11 0.118273D+01 0.072885 0.167824 Vib (V=0) 12 0.109278D+01 0.038532 0.088723 Vib (V=0) 13 0.107460D+01 0.031246 0.071947 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.132510D+09 8.122249 18.702169 Rotational 0.119938D+07 6.078957 13.997315 Initial opt and freq check IR Spectrum 3 3 3 1 1 1 1 1 2 2 1 5 3 2 0 0 9 8 6 5 5 33 33 2 1111 9 6 8 1 1 3 9 4 5 1 4 5 1 88 20 3 864285 5 3 8 6 1 5 9 0 8 5 5 3 1 71 05 4 960316 X X X X X X X X X X X X XX XX X XXXXXX X X X X X X X XX X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000013104 -0.000019252 -0.000000792 2 17 0.000007951 0.000003150 0.000007489 3 17 0.000010777 0.000011192 -0.000000347 4 17 0.000010605 -0.000007817 0.000000206 5 6 -0.000074648 -0.000011278 -0.000033379 6 6 0.000061942 0.000022708 -0.000016791 7 1 -0.000026876 -0.000002156 0.000005517 8 1 -0.000013643 -0.000020883 0.000008719 9 1 0.000010670 0.000017507 0.000007990 10 17 0.000026325 0.000006829 0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074648 RMS 0.000022856 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.223396D+00 2 -0.136985D-01 0.280344D+00 3 -0.146050D-01 0.122455D-01 0.136391D+00 4 -0.132513D-01 0.295069D-02 -0.132495D-02 0.133642D-01 5 0.147448D-02 -0.504395D-01 0.303391D-01 -0.284758D-02 0.600961D-01 6 -0.227421D-02 0.257681D-01 -0.284172D-01 0.105254D-02 -0.396428D-01 7 -0.849141D-01 -0.988191D-02 -0.126012D-01 -0.125883D-02 0.394340D-02 8 0.688872D-03 -0.160693D-01 0.161023D-02 0.560976D-02 -0.427811D-03 9 -0.126977D-01 -0.860833D-03 -0.178166D-01 -0.423372D-02 0.257724D-02 10 -0.773908D-01 0.122247D-01 0.234922D-01 0.239276D-05 -0.304826D-02 11 0.605907D-02 -0.167657D-01 -0.146736D-02 -0.525840D-02 0.101175D-02 12 0.268251D-01 -0.376497D-02 -0.254123D-01 0.454178D-02 0.283452D-02 13 -0.135640D-01 0.126427D-01 0.118414D-01 -0.119251D-03 0.107741D-02 14 0.320568D-02 -0.796024D-01 -0.401800D-01 0.506364D-04 -0.387500D-02 15 0.286740D-02 -0.790246D-01 -0.349041D-01 -0.502532D-03 0.304243D-02 16 -0.211216D-01 -0.224941D-02 0.160991D-02 0.640783D-03 0.319730D-04 17 0.517651D-03 -0.777565D-01 -0.216882D-02 -0.646289D-05 -0.511381D-02 18 0.467072D-02 0.552127D-01 -0.256136D-01 -0.223388D-03 0.197801D-02 19 -0.207461D-02 0.365339D-02 -0.272312D-03 -0.215397D-04 -0.525936D-04 20 -0.143108D-01 -0.118714D-01 0.958217D-02 0.760595D-03 -0.390760D-03 21 -0.234952D-02 -0.166797D-02 0.261487D-02 0.217784D-03 -0.196630D-03 22 -0.283126D-02 -0.316696D-02 -0.889715D-03 0.510531D-04 0.219095D-03 23 0.120003D-01 -0.143674D-01 0.104020D-01 -0.562258D-03 -0.106613D-02 24 0.642130D-03 -0.192629D-02 0.291212D-02 -0.208926D-04 -0.350653D-03 25 -0.120185D-02 -0.134162D-02 0.304703D-03 0.113293D-03 0.434234D-04 26 0.114747D-01 -0.959523D-02 -0.125442D-01 -0.396984D-04 0.939124D-03 27 0.325422D-02 -0.328786D-02 -0.181117D-02 0.118967D-03 -0.222613D-03 28 -0.704692D-02 -0.113306D-02 -0.755513D-02 0.479158D-03 -0.841348D-03 29 -0.741150D-02 -0.387611D-02 -0.781863D-02 -0.657281D-03 -0.733914D-03 30 -0.633319D-02 -0.269390D-02 -0.794320D-02 0.374417D-03 -0.358635D-03 6 7 8 9 10 6 0.317373D-01 7 -0.331450D-02 0.101293D+00 8 0.203911D-02 0.113946D-01 0.211498D-01 9 -0.147815D-03 0.164921D-01 -0.119721D-02 0.131221D-01 10 0.383317D-02 -0.700622D-02 0.388746D-03 0.156424D-02 0.881609D-01 11 0.347493D-02 0.116859D-02 0.776074D-03 0.401211D-03 -0.158370D-01 12 -0.237669D-02 0.270276D-02 0.655621D-03 0.384571D-02 -0.336499D-01 13 -0.113712D-02 0.848338D-03 -0.261955D-02 -0.183788D-02 -0.160848D-03 14 0.183565D-02 -0.287336D-03 0.235799D-03 -0.157996D-02 0.207873D-02 15 -0.553345D-02 -0.294599D-02 -0.384440D-02 -0.145779D-02 0.955090D-03 16 0.388715D-03 -0.676541D-02 -0.966538D-02 0.165044D-02 -0.459041D-02 17 0.735115D-02 -0.254055D-02 -0.439525D-02 0.274100D-02 0.270301D-02 18 0.287182D-02 0.126671D-02 0.242252D-02 0.216074D-02 0.189453D-02 19 0.178071D-03 -0.125241D-03 -0.107633D-02 0.452461D-03 -0.124376D-02 20 -0.204415D-03 -0.505069D-03 -0.444521D-03 -0.564135D-04 0.127665D-02 21 0.232124D-04 -0.161159D-03 -0.889172D-03 0.112775D-03 0.337407D-03 22 -0.190929D-03 -0.141180D-02 -0.287746D-02 0.943071D-03 0.474253D-04 23 -0.146766D-03 -0.106985D-02 0.534708D-03 -0.113102D-02 0.359511D-04 24 -0.252694D-05 -0.318798D-03 -0.131495D-02 0.309526D-04 -0.177372D-03 25 0.212355D-04 -0.100377D-02 -0.164423D-02 -0.177016D-02 0.376398D-04 26 -0.793929D-04 -0.254433D-02 -0.119600D-02 -0.730259D-03 -0.612400D-03 27 0.307176D-04 -0.107736D-02 0.195600D-03 0.101568D-03 0.283409D-03 28 0.144302D-02 0.344098D-03 -0.198990D-03 -0.562812D-03 0.214371D-02 29 -0.395618D-03 0.322482D-03 -0.163498D-03 -0.163750D-03 0.789892D-03 30 0.181466D-02 -0.425861D-04 0.322653D-03 0.484011D-04 0.146719D-02 11 12 13 14 15 11 0.225187D-01 12 0.239667D-02 0.234889D-01 13 0.166178D-03 -0.219676D-02 0.452385D+00 14 0.143237D-02 -0.543127D-03 -0.215192D-01 0.171141D+00 15 -0.648378D-03 0.913696D-03 -0.146799D+00 0.135907D-01 0.562087D+00 16 0.871396D-02 0.918231D-03 -0.833322D-01 -0.677722D-02 0.295903D-01 17 -0.759512D-02 0.119915D-02 -0.120116D-01 -0.434159D-01 0.970127D-01 18 -0.218381D-02 0.280830D-02 0.328793D-01 0.260951D-01 -0.310098D+00 19 0.321319D-02 -0.445447D-03 0.566186D-04 0.409021D-03 -0.201655D-02 20 -0.492121D-03 -0.101208D-02 0.243492D-02 0.168628D-02 -0.360995D-02 21 -0.907187D-03 -0.761313D-03 0.310710D-01 0.848423D-02 -0.145591D-01 22 0.925769D-03 0.178789D-03 0.357961D-02 -0.755900D-03 0.324659D-02 23 0.508425D-04 -0.324116D-03 -0.116101D-02 0.559677D-02 -0.194038D-02 24 -0.159327D-03 -0.329914D-03 -0.262230D-01 0.906121D-02 -0.174060D-01 25 -0.136679D-03 -0.344407D-04 -0.274110D+00 0.297655D-01 0.145058D+00 26 0.161918D-03 0.327702D-03 0.401905D-01 -0.334808D-01 -0.162863D-01 27 0.202263D-03 0.197398D-03 0.139952D+00 -0.135680D-01 -0.126480D+00 28 0.985297D-03 0.115984D-02 -0.855839D-01 -0.616992D-02 -0.294535D-01 29 -0.109864D-02 -0.176939D-02 -0.192004D-01 -0.197177D-01 -0.829178D-02 30 -0.110901D-02 -0.237383D-02 -0.375496D-01 -0.319582D-02 -0.525623D-01 16 17 18 19 20 16 0.656669D+00 17 0.249787D-01 0.251817D+00 18 -0.811206D-02 -0.192979D+00 0.552442D+00 19 -0.288876D+00 -0.846156D-01 0.949998D-01 0.305454D+00 20 -0.873892D-01 -0.613417D-01 0.414147D-01 0.869061D-01 0.651719D-01 21 0.855742D-01 0.401524D-01 -0.879314D-01 -0.101301D+00 -0.425257D-01 22 -0.250697D+00 0.735219D-01 -0.116798D+00 -0.145774D-01 0.931834D-02 23 0.788181D-01 -0.587743D-01 0.543927D-01 -0.824449D-02 0.571835D-02 24 -0.109204D+00 0.515128D-01 -0.114475D+00 0.999456D-02 -0.331700D-02 25 0.403269D-02 0.107572D-02 -0.264996D-02 0.580138D-03 0.232077D-03 26 -0.126445D-01 0.357574D-02 0.101642D-01 -0.688954D-03 0.336662D-02 27 0.231196D-01 0.417054D-03 -0.623444D-02 -0.894626D-03 -0.125915D-02 28 -0.595957D-02 -0.362276D-02 -0.792761D-02 0.827438D-03 0.127636D-02 29 0.618296D-02 0.299984D-02 0.348245D-02 0.496307D-03 -0.140268D-02 30 -0.255348D-01 -0.523888D-02 -0.159301D-01 -0.695338D-03 0.987937D-03 21 22 23 24 25 21 0.948344D-01 22 -0.137521D-01 0.263876D+00 23 -0.473186D-02 -0.774481D-01 0.626542D-01 24 0.771017D-02 0.125440D+00 -0.538705D-01 0.124280D+00 25 -0.751327D-03 0.606532D-03 -0.271876D-03 0.181145D-03 0.287388D+00 26 0.347699D-02 -0.236270D-03 -0.225790D-02 -0.185213D-02 -0.273082D-01 27 -0.364080D-02 0.585296D-04 0.317051D-03 0.398404D-03 -0.139870D+00 28 0.111438D-02 0.135723D-02 -0.209684D-02 -0.312938D-03 -0.164430D-01 29 -0.119507D-02 0.499518D-03 0.191080D-02 0.221685D-02 -0.414098D-03 30 0.159719D-02 0.176417D-02 -0.296708D-02 -0.311809D-02 -0.490013D-03 26 27 28 29 30 26 0.361136D-01 27 0.184893D-01 0.139214D+00 28 -0.759086D-02 -0.249450D-01 0.109882D+00 29 0.237286D-02 -0.128364D-02 0.193921D-01 0.197091D-01 30 -0.965854D-03 -0.177652D-02 0.670398D-01 0.152186D-01 0.802438D-01 Leave Link 716 at Sat Feb 6 19:42:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035846 RMS 0.000010996 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 --- 0.00543 0.01804 0.01950 0.02512 0.02640 Eigenvalues --- 0.02926 0.03764 0.05137 0.05841 0.06181 Eigenvalues --- 0.08013 0.08909 0.09270 0.10763 0.11649 Eigenvalues --- 0.12723 0.14579 0.15366 0.16010 0.19043 Eigenvalues --- 0.36467 0.37201 0.37573 0.378961000.00000 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= 50.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020543 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37340 0.00000 0.00000 -0.00002 -0.00002 4.37337 R2 4.26548 -0.00001 0.00000 -0.00009 -0.00009 4.26540 R3 4.25788 0.00001 0.00000 0.00011 0.00011 4.25799 R4 3.53450 0.00001 0.00000 0.00002 0.00002 3.53451 R5 3.64646 0.00000 0.00000 0.00008 0.00008 3.64654 R6 2.66721 0.00000 0.00000 -0.00001 -0.00001 2.66720 R7 2.03923 0.00000 0.00000 -0.00003 -0.00003 2.03920 R8 3.50307 0.00004 0.00000 0.00033 0.00033 3.50340 R9 2.04020 -0.00003 0.00000 -0.00009 -0.00009 2.04012 R10 2.04673 0.00000 0.00000 0.00001 0.00001 2.04674 A1 1.67582 0.00002 0.00000 0.00019 0.00019 1.67601 A2 1.67429 -0.00001 0.00000 -0.00006 -0.00006 1.67423 A3 1.98662 0.00000 0.00000 0.00000 0.00000 1.98663 A4 2.73915 -0.00001 0.00000 -0.00005 -0.00005 2.73910 A5 1.64236 -0.00002 0.00000 -0.00022 -0.00022 1.64213 A6 1.58958 -0.00002 0.00000 -0.00009 -0.00009 1.58948 A7 1.92862 0.00001 0.00000 0.00019 0.00019 1.92882 A8 1.57984 0.00001 0.00000 0.00001 0.00001 1.57985 A9 1.95484 0.00001 0.00000 0.00042 0.00042 1.95526 A10 2.01762 0.00000 0.00000 -0.00023 -0.00023 2.01739 A11 2.15333 0.00001 0.00000 0.00021 0.00021 2.15354 A12 2.08664 0.00000 0.00000 -0.00013 -0.00013 2.08650 A13 1.91524 -0.00001 0.00000 -0.00017 -0.00017 1.91507 A14 1.97251 0.00000 0.00000 0.00018 0.00018 1.97269 A15 1.95882 -0.00001 0.00000 -0.00033 -0.00033 1.95849 A16 2.08161 0.00001 0.00000 0.00018 0.00018 2.08179 A17 2.04582 -0.00002 0.00000 -0.00025 -0.00025 2.04557 A18 2.05297 0.00001 0.00000 0.00013 0.00013 2.05310 D1 -1.16214 0.00000 0.00000 -0.00004 -0.00004 -1.16218 D2 1.04902 0.00000 0.00000 -0.00010 -0.00010 1.04892 D3 0.55574 0.00001 0.00000 0.00006 0.00006 0.55580 D4 2.76689 0.00000 0.00000 0.00000 0.00000 2.76690 D5 -3.02265 0.00000 0.00000 -0.00008 -0.00008 -3.02274 D6 -0.81149 0.00000 0.00000 -0.00014 -0.00014 -0.81164 D7 1.74081 0.00000 0.00000 -0.00031 -0.00031 1.74050 D8 -2.17077 0.00000 0.00000 -0.00027 -0.00027 -2.17104 D9 -2.65445 0.00000 0.00000 -0.00008 -0.00008 -2.65454 D10 -0.28285 0.00000 0.00000 -0.00004 -0.00004 -0.28289 D11 -0.11900 0.00000 0.00000 -0.00016 -0.00016 -0.11916 D12 2.25260 0.00000 0.00000 -0.00012 -0.00012 2.25249 D13 2.65365 -0.00001 0.00000 -0.00064 -0.00064 2.65301 D14 -0.00572 -0.00001 0.00000 -0.00079 -0.00079 -0.00651 D15 0.08846 0.00000 0.00000 -0.00038 -0.00038 0.08808 D16 -2.57091 -0.00001 0.00000 -0.00054 -0.00054 -2.57145 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.748618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2572 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2532 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8704 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9296 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0791 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8537 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0796 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.0177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.9295 -DE/DX = 0.0 ! ! A3 A(2,1,5) 113.8252 -DE/DX = 0.0 ! ! A4 A(2,1,6) 156.9416 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.1001 -DE/DX = 0.0 ! ! A6 A(3,1,6) 91.0761 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.502 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.5181 -DE/DX = 0.0 ! ! A9 A(1,5,9) 112.0043 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.6014 -DE/DX = 0.0 ! ! A11 A(6,5,9) 123.377 -DE/DX = 0.0 ! ! A12 A(6,5,10) 119.5555 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.7352 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0167 -DE/DX = 0.0 ! ! A15 A(1,6,8) 112.2323 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2675 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.2168 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.6263 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) -66.5855 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 60.1044 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 31.8414 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 158.5313 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -173.1851 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -46.4952 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 99.7412 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -124.3759 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -152.089 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -16.2061 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -6.8182 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 129.0647 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 152.043 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -0.3277 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 5.0684 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -147.3022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:59 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-CX1-50-4-1\Freq\RB3LYP\3-21G\C2H3Cl4Ni1(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,-0.9910884542,0.4011572527,-0.182 2239601\Cl,-0.9122775503,-1.4818042365,1.1609950854\Cl,-3.2141742357,0 .3253689177,-0.5657377738\Cl,1.0538536169,0.1269379767,-1.0876534299\C ,-1.0747691302,2.0073260603,0.7725110553\C,-0.945411554,2.2832003616,- 0.6056357088\H,0.0096887967,2.6059165908,-0.9919496231\H,-1.8351861653 ,2.6065939248,-1.1317355815\H,-2.0029723083,2.1081732122,1.3135805\Cl, 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QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 2 minutes 14.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:42:59 2010.