Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491521.cx1/Gau-23255.inp -scrdir=/tmp/pbs.3491521.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 23256. 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/5.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 19:28:22 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 Cl 0.5115 2.47835 1.6706 H -1.9357 2.46808 1.29796 Cl -2.59714 2.4785 -1.46986 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 35 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 34.9688527 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 1 3 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 -8.1650000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 0.8218740 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:28:22 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(5,8) 1.76 estimate D2E/DX2 ! ! R8 R(5,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,7) 1.0034 estimate D2E/DX2 ! ! R10 R(6,10) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,6) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,8) 99.724 estimate D2E/DX2 ! ! A10 A(1,5,9) 98.3836 estimate D2E/DX2 ! ! A11 A(6,5,8) 120.5973 estimate D2E/DX2 ! ! A12 A(6,5,9) 119.3662 estimate D2E/DX2 ! ! A13 A(8,5,9) 120.0365 estimate D2E/DX2 ! ! A14 A(1,6,7) 100.1401 estimate D2E/DX2 ! ! A15 A(1,6,10) 96.8893 estimate D2E/DX2 ! ! A16 A(5,6,7) 123.274 estimate D2E/DX2 ! ! A17 A(5,6,10) 114.9612 estimate D2E/DX2 ! ! A18 A(7,6,10) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,8) 59.848 estimate D2E/DX2 ! ! D2 D(2,1,5,9) -62.7396 estimate D2E/DX2 ! ! D3 D(3,1,5,8) 150.6027 estimate D2E/DX2 ! ! D4 D(3,1,5,9) 28.0151 estimate D2E/DX2 ! ! D5 D(4,1,5,8) -29.3973 estimate D2E/DX2 ! ! D6 D(4,1,5,9) -151.9849 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -57.0789 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 66.9967 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -148.1747 estimate D2E/DX2 ! ! D10 D(3,1,6,10) -24.0991 estimate D2E/DX2 ! ! D11 D(4,1,6,7) 31.8253 estimate D2E/DX2 ! ! D12 D(4,1,6,10) 155.9009 estimate D2E/DX2 ! ! D13 D(8,5,6,7) 0.0003 estimate D2E/DX2 ! ! D14 D(8,5,6,10) -179.9995 estimate D2E/DX2 ! ! D15 D(9,5,6,7) 179.9998 estimate D2E/DX2 ! ! D16 D(9,5,6,10) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:22 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 -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 17 0 0.511502 2.478354 1.670600 9 1 0 -1.935703 2.468078 1.297958 10 17 0 -2.597137 2.478503 -1.469865 --------------------------------------------------------------------- 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 Cl 3.224229 5.105512 4.747716 2.940629 1.760000 9 H 2.785515 4.835580 2.957754 4.143269 1.070000 10 Cl 3.152450 5.060556 2.817001 4.726223 2.752414 6 7 8 9 10 6 C 0.000000 7 H 1.003444 0.000000 8 Cl 2.834629 3.022931 0.000000 9 H 2.229137 3.125689 2.475435 0.000000 10 Cl 1.760000 2.442116 4.418841 2.845777 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6989301 0.6887973 0.4162625 Leave Link 202 at Sat Feb 6 19:28:22 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1205.4352727262 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 19:28:22 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:23 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 19:28:23 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.27750146570 Leave Link 401 at Sat Feb 6 19:28:24 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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3866.36318922556 DIIS: error= 2.28D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3866.36318922556 IErMin= 1 ErrMin= 2.28D-01 ErrMax= 2.28D-01 EMaxC= 1.00D-01 BMatC= 2.69D+00 BMatP= 2.69D+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= 0.531 Goal= None Shift= 0.000 GapD= 0.531 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.03D-02 MaxDP=1.08D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3867.30671702746 Delta-E= -0.943527801897 Rises=F Damp=T DIIS: error= 3.94D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3867.30671702746 IErMin= 2 ErrMin= 3.94D-02 ErrMax= 3.94D-02 EMaxC= 1.00D-01 BMatC= 1.44D-01 BMatP= 2.69D+00 IDIUse=3 WtCom= 6.06D-01 WtEn= 3.94D-01 Coeff-Com: -0.167D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.110D+01 Gap= -0.093 Goal= None Shift= 0.000 RMSDP=1.55D-02 MaxDP=2.73D-01 DE=-9.44D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3866.09038814307 Delta-E= 1.216328884390 Rises=F Damp=F DIIS: error= 2.58D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3867.30671702746 IErMin= 2 ErrMin= 3.94D-02 ErrMax= 2.58D-01 EMaxC= 1.00D-01 BMatC= 2.57D+00 BMatP= 1.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.507D+00 0.245D-01 0.468D+00 Coeff: 0.507D+00 0.245D-01 0.468D+00 Gap= -0.065 Goal= None Shift= 0.000 RMSDP=1.31D-02 MaxDP=3.56D-01 DE= 1.22D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3867.17385538461 Delta-E= -1.083467241541 Rises=F Damp=F DIIS: error= 9.95D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3867.30671702746 IErMin= 2 ErrMin= 3.94D-02 ErrMax= 9.95D-02 EMaxC= 1.00D-01 BMatC= 9.58D-01 BMatP= 1.44D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.416D+00 0.738D-02 0.225D+00 0.352D+00 Coeff: 0.416D+00 0.738D-02 0.225D+00 0.352D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.77D-03 MaxDP=1.46D-01 DE=-1.08D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.13865204268 Delta-E= -0.964796658067 Rises=F Damp=F DIIS: error= 2.10D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.13865204268 IErMin= 5 ErrMin= 2.10D-02 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 1.44D-01 IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01 Coeff-Com: 0.113D-01 0.143D+00-0.497D-01-0.162D-03 0.895D+00 Coeff-En: 0.109D-01 0.000D+00 0.000D+00 0.000D+00 0.989D+00 Coeff: 0.112D-01 0.113D+00-0.392D-01-0.128D-03 0.915D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=2.30D-02 DE=-9.65D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.15206955291 Delta-E= -0.013417510234 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.15206955291 IErMin= 6 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 3.21D-03 BMatP= 2.50D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.120D-01 0.352D-01-0.988D-02-0.190D-01 0.288D+00 0.694D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.115D-01 0.340D-01-0.953D-02-0.184D-01 0.277D+00 0.705D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=9.51D-04 MaxDP=1.56D-02 DE=-1.34D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.15296977987 Delta-E= -0.000900226954 Rises=F Damp=F DIIS: error= 8.06D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.15296977987 IErMin= 6 ErrMin= 3.54D-03 ErrMax= 8.06D-03 EMaxC= 1.00D-01 BMatC= 4.01D-03 BMatP= 3.21D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.165D-01-0.166D-01 0.206D-02-0.175D-01-0.103D+00 0.423D+00 Coeff-Com: 0.696D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.401D+00 Coeff-En: 0.599D+00 Coeff: 0.159D-01-0.160D-01 0.199D-02-0.169D-01-0.991D-01 0.422D+00 Coeff: 0.692D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.51D-04 MaxDP=1.03D-02 DE=-9.00D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.15566793748 Delta-E= -0.002698157619 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.15566793748 IErMin= 8 ErrMin= 2.75D-03 ErrMax= 2.75D-03 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 3.21D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.75D-02 Coeff-Com: 0.153D-02-0.394D-02 0.225D-02-0.492D-02 0.173D-01 0.118D+00 Coeff-Com: 0.173D+00 0.696D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.913D-01 0.909D+00 Coeff: 0.149D-02-0.383D-02 0.219D-02-0.478D-02 0.168D-01 0.115D+00 Coeff: 0.171D+00 0.702D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.51D-03 DE=-2.70D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.15585089727 Delta-E= -0.000182959782 Rises=F Damp=F DIIS: error= 9.91D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.15585089727 IErMin= 9 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: -0.323D-03-0.451D-03 0.101D-02-0.232D-02 0.183D-01 0.618D-01 Coeff-Com: 0.942D-01 0.328D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.320D-03-0.447D-03 0.100D-02-0.229D-02 0.181D-01 0.611D-01 Coeff: 0.933D-01 0.325D+00 0.505D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=1.26D-03 DE=-1.83D-04 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.15589368870 Delta-E= -0.000042791433 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.15589368870 IErMin=10 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: -0.433D-03 0.459D-03 0.636D-04-0.394D-03 0.382D-02 0.129D-01 Coeff-Com: 0.326D-01-0.131D-01 0.303D+00 0.662D+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: -0.432D-03 0.458D-03 0.635D-04-0.393D-03 0.381D-02 0.129D-01 Coeff: 0.325D-01-0.131D-01 0.302D+00 0.662D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=7.38D-04 DE=-4.28D-05 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.15589960955 Delta-E= -0.000005920845 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.15589960955 IErMin=11 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 5.86D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.594D-04-0.162D-03 0.329D-04-0.593D-04-0.155D-02-0.173D-02 Coeff-Com: 0.448D-02-0.241D-01 0.941D-01 0.315D+00 0.614D+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 0.128D+00 0.872D+00 Coeff: 0.593D-04-0.161D-03 0.329D-04-0.592D-04-0.155D-02-0.173D-02 Coeff: 0.447D-02-0.240D-01 0.940D-01 0.315D+00 0.614D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.26D-04 DE=-5.92D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.15590238258 Delta-E= -0.000002773031 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.15590238258 IErMin=12 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 9.79D-08 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.223D-03 0.206D-04 0.430D-04 0.177D-02-0.401D-02 Coeff-Com: -0.159D-01 0.174D-01-0.112D+00-0.309D+00-0.268D+00 0.169D+01 Coeff: 0.156D-03-0.223D-03 0.206D-04 0.430D-04 0.177D-02-0.401D-02 Coeff: -0.159D-01 0.174D-01-0.112D+00-0.309D+00-0.268D+00 0.169D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=6.07D-04 DE=-2.77D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.15590362347 Delta-E= -0.000001240893 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.15590362347 IErMin=12 ErrMin= 5.36D-05 ErrMax= 6.01D-05 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 9.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.174D-03-0.271D-04-0.647D-05 0.171D-02 0.191D-02 Coeff-Com: -0.673D-03 0.688D-02-0.446D-01-0.130D+00-0.220D+00 0.417D+00 Coeff-Com: 0.967D+00 Coeff: -0.564D-04 0.174D-03-0.271D-04-0.647D-05 0.171D-02 0.191D-02 Coeff: -0.673D-03 0.688D-02-0.446D-01-0.130D+00-0.220D+00 0.417D+00 Coeff: 0.967D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.55D-04 DE=-1.24D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.15590395160 Delta-E= -0.000000328127 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.15590395160 IErMin=14 ErrMin= 2.90D-05 ErrMax= 2.90D-05 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 9.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04 0.174D-04-0.128D-05 0.242D-05-0.615D-04 0.224D-02 Coeff-Com: 0.509D-02 0.661D-02 0.221D-01 0.315D-01-0.366D-01-0.343D+00 Coeff-Com: 0.315D+00 0.997D+00 Coeff: -0.272D-04 0.174D-04-0.128D-05 0.242D-05-0.615D-04 0.224D-02 Coeff: 0.509D-02 0.661D-02 0.221D-01 0.315D-01-0.366D-01-0.343D+00 Coeff: 0.315D+00 0.997D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=1.69D-04 DE=-3.28D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.15590404390 Delta-E= -0.000000092309 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.15590404390 IErMin=15 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-05-0.138D-04 0.492D-06 0.863D-05-0.522D-03-0.736D-03 Coeff-Com: -0.342D-03-0.316D-02 0.988D-02 0.310D-01 0.616D-01-0.976D-01 Coeff-Com: -0.231D+00 0.968D-01 0.113D+01 Coeff: 0.258D-05-0.138D-04 0.492D-06 0.863D-05-0.522D-03-0.736D-03 Coeff: -0.342D-03-0.316D-02 0.988D-02 0.310D-01 0.616D-01-0.976D-01 Coeff: -0.231D+00 0.968D-01 0.113D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.74D-05 DE=-9.23D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.15590405436 Delta-E= -0.000000010456 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.15590405436 IErMin=16 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-05 0.561D-05-0.255D-05 0.471D-05-0.238D-03-0.928D-03 Coeff-Com: -0.147D-02-0.449D-02-0.286D-02 0.684D-02 0.391D-01 0.476D-01 Coeff-Com: -0.149D+00-0.233D+00 0.253D+00 0.105D+01 Coeff: 0.187D-05 0.561D-05-0.255D-05 0.471D-05-0.238D-03-0.928D-03 Coeff: -0.147D-02-0.449D-02-0.286D-02 0.684D-02 0.391D-01 0.476D-01 Coeff: -0.149D+00-0.233D+00 0.253D+00 0.105D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.37D-05 DE=-1.05D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.15590405655 Delta-E= -0.000000002186 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.15590405655 IErMin=16 ErrMin= 3.75D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 7.96D-10 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-05 0.115D-05-0.783D-06 0.114D-05 0.478D-04-0.469D-04 Coeff-Com: -0.249D-03-0.287D-03-0.353D-02-0.684D-02-0.874D-02 0.349D-01 Coeff-Com: 0.553D-01-0.105D+00-0.349D+00 0.457D+00 0.926D+00 Coeff: 0.146D-05 0.115D-05-0.783D-06 0.114D-05 0.478D-04-0.469D-04 Coeff: -0.249D-03-0.287D-03-0.353D-02-0.684D-02-0.874D-02 0.349D-01 Coeff: 0.553D-01-0.105D+00-0.349D+00 0.457D+00 0.926D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=1.06D-05 DE=-2.19D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.15590405730 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.15590405730 IErMin=18 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 8.70D-11 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-06 0.451D-06-0.642D-07-0.112D-06 0.261D-04 0.730D-04 Coeff-Com: 0.948D-04 0.388D-03-0.143D-03-0.165D-02-0.569D-02-0.205D-03 Coeff-Com: 0.283D-01-0.610D-02-0.101D+00 0.483D-01 0.248D+00 0.790D+00 Coeff: 0.220D-06 0.451D-06-0.642D-07-0.112D-06 0.261D-04 0.730D-04 Coeff: 0.948D-04 0.388D-03-0.143D-03-0.165D-02-0.569D-02-0.205D-03 Coeff: 0.283D-01-0.610D-02-0.101D+00 0.483D-01 0.248D+00 0.790D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.96D-06 DE=-7.59D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.15590405739 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3868.15590405739 IErMin=19 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 8.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-07 0.293D-06 0.164D-07-0.157D-06 0.654D-05 0.349D-04 Coeff-Com: 0.592D-04 0.181D-03 0.263D-03-0.548D-04-0.159D-02-0.299D-02 Coeff-Com: 0.609D-02 0.554D-02-0.954D-02-0.171D-01 0.236D-01 0.310D+00 Coeff-Com: 0.685D+00 Coeff: -0.645D-07 0.293D-06 0.164D-07-0.157D-06 0.654D-05 0.349D-04 Coeff: 0.592D-04 0.181D-03 0.263D-03-0.548D-04-0.159D-02-0.299D-02 Coeff: 0.609D-02 0.554D-02-0.954D-02-0.171D-01 0.236D-01 0.310D+00 Coeff: 0.685D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=8.96D-07 DE=-8.82D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3868.15590405743 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.15590405743 IErMin=20 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-07-0.204D-06 0.234D-07 0.667D-07-0.893D-05-0.256D-04 Coeff-Com: -0.369D-04-0.145D-03 0.369D-04 0.582D-03 0.208D-02 0.449D-03 Coeff-Com: -0.115D-01 0.261D-02 0.418D-01-0.249D-01-0.104D+00-0.308D+00 Coeff-Com: 0.124D+00 0.128D+01 Coeff: -0.796D-07-0.204D-06 0.234D-07 0.667D-07-0.893D-05-0.256D-04 Coeff: -0.369D-04-0.145D-03 0.369D-04 0.582D-03 0.208D-02 0.449D-03 Coeff: -0.115D-01 0.261D-02 0.418D-01-0.249D-01-0.104D+00-0.308D+00 Coeff: 0.124D+00 0.128D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=1.63D-06 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: E= -3868.15590405742 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -3868.15590405743 IErMin=20 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 5.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-06-0.229D-06 0.348D-08 0.248D-06-0.159D-04-0.271D-04 Coeff-Com: -0.592D-04-0.232D-03-0.302D-03 0.163D-03 0.203D-02 0.188D-02 Coeff-Com: -0.506D-02-0.155D-01 0.239D-01 0.351D-01-0.487D-01-0.503D+00 Coeff-Com: -0.708D+00 0.222D+01 Coeff: 0.123D-06-0.229D-06 0.348D-08 0.248D-06-0.159D-04-0.271D-04 Coeff: -0.592D-04-0.232D-03-0.302D-03 0.163D-03 0.203D-02 0.188D-02 Coeff: -0.506D-02-0.155D-01 0.239D-01 0.351D-01-0.487D-01-0.503D+00 Coeff: -0.708D+00 0.222D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=9.05D-08 MaxDP=2.39D-06 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: E= -3868.15590405743 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.15590405743 IErMin=20 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 3.01D-14 BMatP= 1.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.20D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.27D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.35D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-6.45D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.111D-06-0.120D-07-0.974D-05-0.137D-04-0.380D-05 0.322D-04 Coeff-Com: 0.463D-03-0.729D-03-0.246D-02 0.537D-02 0.699D-02-0.124D-02 Coeff-Com: -0.490D-01-0.103D+00 0.124D+00 0.102D+01 Coeff: -0.111D-06-0.120D-07-0.974D-05-0.137D-04-0.380D-05 0.322D-04 Coeff: 0.463D-03-0.729D-03-0.246D-02 0.537D-02 0.699D-02-0.124D-02 Coeff: -0.490D-01-0.103D+00 0.124D+00 0.102D+01 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=2.76D-07 DE=-1.36D-11 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: E= -3868.15590405743 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.15D-09 at cycle 23 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.15590405743 IErMin=17 ErrMin= 8.15D-09 ErrMax= 8.15D-09 EMaxC= 1.00D-01 BMatC= 3.70D-15 BMatP= 3.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.22D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.24D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.550D-06-0.131D-05 0.976D-08 0.770D-05-0.173D-04 0.224D-05 Coeff-Com: -0.655D-04 0.293D-04 0.228D-03 0.146D-02 0.772D-02 0.495D-02 Coeff-Com: -0.441D-01 0.122D+00 0.908D+00 Coeff: 0.550D-06-0.131D-05 0.976D-08 0.770D-05-0.173D-04 0.224D-05 Coeff: -0.655D-04 0.293D-04 0.228D-03 0.146D-02 0.772D-02 0.495D-02 Coeff: -0.441D-01 0.122D+00 0.908D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.15D-09 MaxDP=1.65D-08 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.15590406 A.U. after 23 cycles Convg = 0.1154D-08 -V/T = 2.0036 KE= 3.854409870995D+03 PE=-1.163636189575D+04 EE= 2.708360847973D+03 Leave Link 502 at Sat Feb 6 19:29:04 2010, MaxMem= 33554432 cpu: 39.2 (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 -- -297.93099-100.73428-100.73250-100.61787-100.61692 Alpha occ. eigenvalues -- -100.61364 -35.56412 -30.92609 -30.92340 -30.89206 Alpha occ. eigenvalues -- -10.12940 -10.12442 -9.30349 -9.30154 -9.18418 Alpha occ. eigenvalues -- -9.18274 -9.17911 -7.07714 -7.07511 -7.06474 Alpha occ. eigenvalues -- -7.06404 -7.06263 -7.06209 -6.95333 -6.95262 Alpha occ. eigenvalues -- -6.94937 -6.94720 -6.94658 -6.94646 -6.94581 Alpha occ. eigenvalues -- -6.94271 -6.94134 -3.92142 -2.50783 -2.50405 Alpha occ. eigenvalues -- -2.44699 -0.80420 -0.77299 -0.62748 -0.62011 Alpha occ. eigenvalues -- -0.61128 -0.59678 -0.51955 -0.39172 -0.38129 Alpha occ. eigenvalues -- -0.32599 -0.30934 -0.26328 -0.23388 -0.22563 Alpha occ. eigenvalues -- -0.21520 -0.18963 -0.18489 -0.17441 -0.17155 Alpha occ. eigenvalues -- -0.15091 -0.14362 -0.13061 -0.12234 -0.11899 Alpha occ. eigenvalues -- -0.10144 -0.10134 -0.09631 -0.09428 Alpha virt. eigenvalues -- 0.03483 0.03883 0.09860 0.14891 0.15611 Alpha virt. eigenvalues -- 0.16466 0.20287 0.20982 0.25434 0.25453 Alpha virt. eigenvalues -- 0.29593 0.33910 0.37359 0.39410 0.40870 Alpha virt. eigenvalues -- 0.63076 0.63674 0.65443 0.66720 0.67877 Alpha virt. eigenvalues -- 0.68527 0.71580 0.72733 0.76780 0.77649 Alpha virt. eigenvalues -- 0.78710 0.78976 0.80575 0.82983 0.84803 Alpha virt. eigenvalues -- 0.85258 0.89233 0.90619 0.91259 0.95778 Alpha virt. eigenvalues -- 0.97878 0.98678 0.99863 1.05734 1.11693 Alpha virt. eigenvalues -- 1.16890 1.22888 1.39663 1.76491 1.78371 Alpha virt. eigenvalues -- 1.98544 3.17967 3.21003 3.27752 3.30449 Alpha virt. eigenvalues -- 3.32590 23.15562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.127157 0.140785 0.140493 0.140037 0.034708 0.028977 2 Cl 0.140785 17.353084 -0.038077 -0.038022 0.000258 0.000300 3 Cl 0.140493 -0.038077 17.480084 0.001994 -0.007646 -0.017977 4 Cl 0.140037 -0.038022 0.001994 17.448563 -0.017793 -0.008845 5 C 0.034708 0.000258 -0.007646 -0.017793 5.957088 0.171498 6 C 0.028977 0.000300 -0.017977 -0.008845 0.171498 5.956293 7 H -0.020485 -0.000020 0.000055 0.007237 -0.033774 0.346019 8 Cl -0.037179 -0.000079 0.000416 -0.057119 0.164054 -0.061576 9 H -0.015033 -0.000020 0.007175 0.000155 0.339530 -0.035904 10 Cl -0.039871 -0.000086 -0.091071 0.000514 -0.080520 0.165591 7 8 9 10 1 Ni -0.020485 -0.037179 -0.015033 -0.039871 2 Cl -0.000020 -0.000079 -0.000020 -0.000086 3 Cl 0.000055 0.000416 0.007175 -0.091071 4 Cl 0.007237 -0.057119 0.000155 0.000514 5 C -0.033774 0.164054 0.339530 -0.080520 6 C 0.346019 -0.061576 -0.035904 0.165591 7 H 0.404299 0.005793 0.001130 -0.024159 8 Cl 0.005793 16.852284 -0.026547 0.002219 9 H 0.001130 -0.026547 0.409408 0.006985 10 Cl -0.024159 0.002219 0.006985 16.903496 Mulliken atomic charges: 1 1 Ni 0.500410 2 Cl -0.418123 3 Cl -0.475446 4 Cl -0.476721 5 C -0.527405 6 C -0.544375 7 H 0.313904 8 Cl 0.157734 9 H 0.313120 10 Cl 0.156902 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.500410 2 Cl -0.418123 3 Cl -0.475446 4 Cl -0.476721 5 C -0.214284 6 C -0.230470 7 H 0.000000 8 Cl 0.157734 9 H 0.000000 10 Cl 0.156902 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3311.0285 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8565 Y= 4.2348 Z= -0.0777 Tot= 6.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.0265 YY= -107.4728 ZZ= -94.4091 XY= -4.3303 XZ= -2.4321 YZ= -0.1492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0571 YY= 1.4967 ZZ= 14.5604 XY= -4.3303 XZ= -2.4321 YZ= -0.1492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 371.9867 YYY= -215.9670 ZZZ= -8.8006 XYY= 110.2659 XXY= -70.9134 XXZ= 2.3549 XZZ= 96.7253 YZZ= -74.4134 YYZ= -3.2352 XYZ= -9.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2211.8952 YYYY= -2007.5855 ZZZZ= -546.6515 XXXY= 227.4708 XXXZ= -161.1547 YYYX= 226.3033 YYYZ= -22.2895 ZZZX= -173.5348 ZZZY= -21.7389 XXYY= -659.7815 XXZZ= -407.5681 YYZZ= -416.3932 XXYZ= 12.5535 YYXZ= -83.4742 ZZXY= 77.7569 N-N= 1.205435272726D+03 E-N=-1.163636189807D+04 KE= 3.854409870995D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:29:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:04 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 19:29:04 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 19:29:12 2010, MaxMem= 33554432 cpu: 7.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91070105D+00 1.66608811D+00-3.05822777D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001682233 0.030159450 0.001759285 2 17 0.000023887 0.011406901 -0.000142000 3 17 -0.001543224 -0.016590940 0.017387473 4 17 -0.000838053 -0.007434403 -0.013118890 5 6 -0.008430235 -0.043884302 -0.106176032 6 6 -0.041862552 -0.045009173 0.142264775 7 1 0.054826588 0.005842036 -0.040025158 8 17 0.008281276 0.024964507 0.022054703 9 1 -0.004394037 0.004960117 0.007555087 10 17 -0.007745883 0.035585806 -0.031559242 ------------------------------------------------------------------- Cartesian Forces: Max 0.142264775 RMS 0.039742987 Leave Link 716 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071342658 RMS 0.022761356 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 = .22761D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00932 0.01298 0.01484 0.03033 0.03290 Eigenvalues --- 0.05178 0.06002 0.06047 0.07571 0.09355 Eigenvalues --- 0.11166 0.11303 0.11303 0.11303 0.12924 Eigenvalues --- 0.21415 0.22011 0.24765 0.24976 0.29539 Eigenvalues --- 0.29539 0.32031 0.37230 0.470881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.48349637D-02 EMin= 9.32228308D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.07505457 RMS(Int)= 0.00298502 Iteration 2 RMS(Cart)= 0.00276127 RMS(Int)= 0.00056917 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00056916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01141 0.00000 -0.02280 -0.02280 4.28578 R2 4.30858 0.00158 0.00000 0.00315 0.00315 4.31173 R3 4.30858 -0.00081 0.00000 -0.00162 -0.00162 4.30695 R4 4.57414 -0.01564 0.00000 -0.03522 -0.03515 4.53898 R5 4.55953 -0.00247 0.00000 -0.00663 -0.00675 4.55278 R6 2.83459 -0.07134 0.00000 -0.07511 -0.07503 2.75956 R7 3.32592 0.01841 0.00000 0.01960 0.01960 3.34551 R8 2.02201 0.00749 0.00000 0.00666 0.00666 2.02867 R9 1.89624 0.06783 0.00000 0.04982 0.04982 1.94605 R10 3.32592 0.02028 0.00000 0.02159 0.02159 3.34751 A1 1.57080 -0.02276 0.00000 -0.02866 -0.02872 1.54208 A2 1.57080 -0.00964 0.00000 -0.01416 -0.01416 1.55664 A3 2.81614 0.00824 0.00000 0.00780 0.00779 2.82393 A4 2.83584 0.00685 0.00000 0.00639 0.00643 2.84228 A5 1.57524 0.01528 0.00000 0.00264 0.00344 1.57868 A6 1.57683 0.02973 0.00000 0.05531 0.05472 1.63155 A7 1.56635 0.01391 0.00000 0.03199 0.03151 1.59786 A8 1.56476 0.00258 0.00000 -0.00889 -0.00829 1.55647 A9 1.74051 0.00799 0.00000 0.04194 0.04165 1.78217 A10 1.71712 0.01209 0.00000 0.01961 0.01923 1.73635 A11 2.10482 -0.00141 0.00000 -0.00163 -0.00293 2.10189 A12 2.08333 0.01273 0.00000 0.02387 0.02315 2.10648 A13 2.09503 -0.01132 0.00000 -0.02224 -0.02334 2.07169 A14 1.74777 0.00105 0.00000 0.01347 0.01296 1.76073 A15 1.69104 0.03910 0.00000 0.08472 0.08442 1.77546 A16 2.15154 0.00447 0.00000 0.01203 0.01143 2.16296 A17 2.00645 0.01456 0.00000 0.02122 0.01963 2.02608 A18 2.12520 -0.01903 0.00000 -0.03324 -0.03541 2.08979 D1 1.04454 -0.00033 0.00000 0.00479 0.00460 1.04915 D2 -1.09501 0.00573 0.00000 0.01046 0.01027 -1.08475 D3 2.62851 -0.02587 0.00000 -0.07667 -0.07657 2.55194 D4 0.48896 -0.01982 0.00000 -0.07100 -0.07091 0.41805 D5 -0.51308 -0.01106 0.00000 -0.04539 -0.04557 -0.55865 D6 -2.65264 -0.00500 0.00000 -0.03972 -0.03991 -2.69254 D7 -0.99622 0.00861 0.00000 0.01817 0.01768 -0.97854 D8 1.16931 0.00054 0.00000 0.01207 0.01222 1.18154 D9 -2.58614 -0.01044 0.00000 -0.06229 -0.06293 -2.64907 D10 -0.42061 -0.01851 0.00000 -0.06840 -0.06839 -0.48900 D11 0.55546 -0.01571 0.00000 -0.05747 -0.05778 0.49768 D12 2.72098 -0.02378 0.00000 -0.06357 -0.06324 2.65775 D13 0.00000 0.01503 0.00000 0.04951 0.04965 0.04965 D14 -3.14158 0.05883 0.00000 0.15032 0.15040 -2.99118 D15 3.14159 -0.01890 0.00000 -0.03615 -0.03621 3.10538 D16 0.00000 0.02490 0.00000 0.06466 0.06455 0.06455 Item Value Threshold Converged? Maximum Force 0.071343 0.000450 NO RMS Force 0.022761 0.000300 NO Maximum Displacement 0.253750 0.001800 NO RMS Displacement 0.075562 0.001200 NO Predicted change in Energy=-3.549116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.018347 0.166776 0.001886 2 17 0 -1.010268 -2.101145 0.002757 3 17 0 -3.295193 0.093204 0.130592 4 17 0 1.259030 0.142585 -0.084450 5 6 0 -1.030753 2.448790 0.751228 6 6 0 -0.986282 2.468741 -0.708255 7 1 0 -0.114836 2.490949 -1.256515 8 17 0 0.464328 2.537900 1.695157 9 1 0 -1.969992 2.459215 1.271017 10 17 0 -2.547260 2.612781 -1.533206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.267935 0.000000 3 Cl 2.281668 3.170551 0.000000 4 Cl 2.279141 3.192435 4.559564 0.000000 5 C 2.401927 4.611132 3.325907 3.355599 0.000000 6 C 2.409226 4.624929 3.417295 3.292653 1.460297 7 H 2.793150 4.845090 4.217573 2.962441 2.207196 8 Cl 3.269208 5.153580 4.749568 3.088056 1.770370 9 H 2.787759 4.829745 2.941893 4.198887 1.073526 10 Cl 3.267572 5.190629 3.110611 4.763256 2.746875 6 7 8 9 10 6 C 0.000000 7 H 1.029806 0.000000 8 Cl 2.808103 3.008322 0.000000 9 H 2.210270 3.135447 2.472246 0.000000 10 Cl 1.771424 2.451140 4.415608 2.867139 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6997803 0.6466606 0.4132427 Leave Link 202 at Sat Feb 6 19:29:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1194.4628035117 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 19:29:12 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:13 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 19:29:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.30689517944 Leave Link 401 at Sat Feb 6 19:29:15 2010, MaxMem= 33554432 cpu: 1.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.17696557290 DIIS: error= 5.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.17696557290 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 5.81D-03 EMaxC= 1.00D-01 BMatC= 9.71D-03 BMatP= 9.71D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.81D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.135 Goal= None Shift= 0.000 GapD= 0.135 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.69D-03 MaxDP=2.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.18386178093 Delta-E= -0.006896208032 Rises=F Damp=F DIIS: error= 6.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.18386178093 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 6.06D-03 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 9.71D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02 Coeff-Com: 0.146D+00 0.854D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.137D+00 0.863D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.57D-03 MaxDP=2.61D-02 DE=-6.90D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.16407458398 Delta-E= 0.019787196956 Rises=F Damp=F DIIS: error= 3.21D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.18386178093 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 3.21D-02 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 1.56D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.874D+00 0.126D+00 Coeff: 0.000D+00 0.874D+00 0.126D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=8.16D-04 MaxDP=1.14D-02 DE= 1.98D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.18231144527 Delta-E= -0.018236861290 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.18386178093 IErMin= 1 ErrMin= 5.81D-03 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 4.30D-03 BMatP= 1.56D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.627D+00 0.000D+00 0.373D+00 Coeff: 0.000D+00 0.627D+00 0.000D+00 0.373D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=4.45D-04 MaxDP=7.93D-03 DE=-1.82D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.18507307680 Delta-E= -0.002761631526 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.18507307680 IErMin= 5 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.402D-02 0.138D+00 0.636D-01-0.144D+00 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.401D-02 0.137D+00 0.634D-01-0.143D+00 0.947D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=7.21D-05 MaxDP=1.11D-03 DE=-2.76D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.18510098458 Delta-E= -0.000027907781 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.18510098458 IErMin= 6 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.409D-03-0.328D-01 0.411D-01-0.142D+00 0.393D+00 0.741D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.408D-03-0.327D-01 0.410D-01-0.141D+00 0.392D+00 0.741D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=8.86D-04 DE=-2.79D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.18510843320 Delta-E= -0.000007448625 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.18510843320 IErMin= 7 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.74D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.703D-03-0.464D-01 0.626D-02-0.290D-01-0.206D-01 0.404D+00 Coeff-Com: 0.685D+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: 0.702D-03-0.463D-01 0.625D-02-0.290D-01-0.206D-01 0.404D+00 Coeff: 0.685D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=6.93D-04 DE=-7.45D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.18511284756 Delta-E= -0.000004414353 Rises=F Damp=F DIIS: error= 9.17D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.18511284756 IErMin= 8 ErrMin= 9.17D-05 ErrMax= 9.17D-05 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-03-0.317D-02-0.196D-01 0.582D-01-0.181D+00-0.151D+00 Coeff-Com: 0.282D+00 0.101D+01 Coeff: 0.366D-03-0.317D-02-0.196D-01 0.582D-01-0.181D+00-0.151D+00 Coeff: 0.282D+00 0.101D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=8.21D-04 DE=-4.41D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.18511582818 Delta-E= -0.000002980630 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.18511582818 IErMin= 9 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-04 0.162D-01-0.927D-02 0.262D-01-0.892D-01-0.330D+00 Coeff-Com: -0.183D+00 0.625D+00 0.943D+00 Coeff: -0.294D-04 0.162D-01-0.927D-02 0.262D-01-0.892D-01-0.330D+00 Coeff: -0.183D+00 0.625D+00 0.943D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=7.78D-04 DE=-2.98D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.18511722120 Delta-E= -0.000001393015 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.18511722120 IErMin=10 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.479D-02 0.147D-02-0.479D-02-0.104D-01-0.121D+00 Coeff-Com: -0.112D+00 0.946D-01 0.404D+00 0.744D+00 Coeff: -0.137D-04 0.479D-02 0.147D-02-0.479D-02-0.104D-01-0.121D+00 Coeff: -0.112D+00 0.946D-01 0.404D+00 0.744D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=9.32D-06 MaxDP=2.02D-04 DE=-1.39D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.18511735574 Delta-E= -0.000000134541 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.18511735574 IErMin=11 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-05-0.159D-02 0.315D-03-0.677D-03 0.103D-01 0.490D-01 Coeff-Com: 0.226D-01-0.977D-01-0.130D+00-0.308D-02 0.115D+01 Coeff: -0.416D-05-0.159D-02 0.315D-03-0.677D-03 0.103D-01 0.490D-01 Coeff: 0.226D-01-0.977D-01-0.130D+00-0.308D-02 0.115D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=6.45D-05 DE=-1.35D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.18511737789 Delta-E= -0.000000022150 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.18511737789 IErMin=12 ErrMin= 5.36D-06 ErrMax= 5.36D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-05-0.164D-02-0.229D-03 0.540D-03 0.713D-02 0.453D-01 Coeff-Com: 0.294D-01-0.646D-01-0.131D+00-0.113D+00 0.476D+00 0.752D+00 Coeff: -0.209D-05-0.164D-02-0.229D-03 0.540D-03 0.713D-02 0.453D-01 Coeff: 0.294D-01-0.646D-01-0.131D+00-0.113D+00 0.476D+00 0.752D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.04D-05 DE=-2.21D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.18511738494 Delta-E= -0.000000007050 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.18511738494 IErMin=13 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.117D-03-0.816D-04-0.611D-04-0.493D-02-0.185D-01 Coeff-Com: -0.265D-02 0.457D-01 0.441D-01-0.145D-01-0.657D+00 0.567D-02 Coeff-Com: 0.160D+01 Coeff: 0.116D-04 0.117D-03-0.816D-04-0.611D-04-0.493D-02-0.185D-01 Coeff: -0.265D-02 0.457D-01 0.441D-01-0.145D-01-0.657D+00 0.567D-02 Coeff: 0.160D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=5.01D-05 DE=-7.05D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.18511739087 Delta-E= -0.000000005925 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.18511739087 IErMin=14 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-05 0.477D-03 0.217D-04 0.701D-04-0.341D-02-0.156D-01 Coeff-Com: -0.599D-02 0.274D-01 0.396D-01 0.863D-02-0.227D+00-0.114D+00 Coeff-Com: 0.358D+00 0.933D+00 Coeff: 0.275D-05 0.477D-03 0.217D-04 0.701D-04-0.341D-02-0.156D-01 Coeff: -0.599D-02 0.274D-01 0.396D-01 0.863D-02-0.227D+00-0.114D+00 Coeff: 0.358D+00 0.933D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=1.40D-05 DE=-5.93D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.18511739181 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 8.91D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.18511739181 IErMin=15 ErrMin= 8.91D-07 ErrMax= 8.91D-07 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-05 0.238D-03 0.209D-04-0.285D-04-0.103D-03-0.321D-02 Coeff-Com: -0.361D-02 0.270D-02 0.111D-01 0.965D-02 0.139D-01-0.223D-01 Coeff-Com: -0.144D+00 0.586D-01 0.108D+01 Coeff: -0.244D-05 0.238D-03 0.209D-04-0.285D-04-0.103D-03-0.321D-02 Coeff: -0.361D-02 0.270D-02 0.111D-01 0.965D-02 0.139D-01-0.223D-01 Coeff: -0.144D+00 0.586D-01 0.108D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=8.14D-06 DE=-9.46D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.18511739208 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.18511739208 IErMin=16 ErrMin= 5.14D-07 ErrMax= 5.14D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05-0.801D-04-0.479D-05-0.412D-04 0.954D-03 0.340D-02 Coeff-Com: 0.297D-03-0.477D-02-0.787D-02-0.158D-02 0.203D-01 0.426D-01 Coeff-Com: -0.402D-01-0.524D+00 0.215D+00 0.130D+01 Coeff: -0.118D-05-0.801D-04-0.479D-05-0.412D-04 0.954D-03 0.340D-02 Coeff: 0.297D-03-0.477D-02-0.787D-02-0.158D-02 0.203D-01 0.426D-01 Coeff: -0.402D-01-0.524D+00 0.215D+00 0.130D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=8.46D-06 DE=-2.72D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.18511739226 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.18511739226 IErMin=17 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 6.90D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-06-0.864D-04 0.865D-05-0.387D-04 0.332D-03 0.175D-02 Coeff-Com: 0.855D-03-0.179D-02-0.509D-02-0.316D-02 0.993D-04 0.224D-01 Coeff-Com: 0.263D-01-0.248D+00-0.131D+00 0.613D+00 0.724D+00 Coeff: 0.209D-06-0.864D-04 0.865D-05-0.387D-04 0.332D-03 0.175D-02 Coeff: 0.855D-03-0.179D-02-0.509D-02-0.316D-02 0.993D-04 0.224D-01 Coeff: 0.263D-01-0.248D+00-0.131D+00 0.613D+00 0.724D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=1.85D-06 DE=-1.72D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.18511739225 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3868.18511739226 IErMin=18 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 6.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-06-0.368D-05 0.364D-05-0.103D-04-0.778D-04-0.248D-03 Coeff-Com: 0.750D-04 0.414D-03 0.488D-03-0.253D-03-0.622D-02-0.534D-03 Coeff-Com: 0.229D-01 0.112D-01-0.771D-01-0.328D-01 0.137D+00 0.945D+00 Coeff: 0.187D-06-0.368D-05 0.364D-05-0.103D-04-0.778D-04-0.248D-03 Coeff: 0.750D-04 0.414D-03 0.488D-03-0.253D-03-0.622D-02-0.534D-03 Coeff: 0.229D-01 0.112D-01-0.771D-01-0.328D-01 0.137D+00 0.945D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=4.40D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.18511739224 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -3868.18511739226 IErMin=19 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-07 0.113D-04-0.798D-06 0.412D-05-0.729D-04-0.328D-03 Coeff-Com: -0.941D-04 0.353D-03 0.924D-03 0.308D-03-0.239D-02-0.263D-02 Coeff-Com: 0.700D-02 0.399D-01-0.180D-01-0.111D+00-0.509D-01 0.454D+00 Coeff-Com: 0.683D+00 Coeff: 0.388D-07 0.113D-04-0.798D-06 0.412D-05-0.729D-04-0.328D-03 Coeff: -0.941D-04 0.353D-03 0.924D-03 0.308D-03-0.239D-02-0.263D-02 Coeff: 0.700D-02 0.399D-01-0.180D-01-0.111D+00-0.509D-01 0.454D+00 Coeff: 0.683D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=1.45D-07 DE= 1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.18511739 A.U. after 19 cycles Convg = 0.8132D-08 -V/T = 2.0036 KE= 3.854326256157D+03 PE=-1.161420494616D+04 EE= 2.697230769097D+03 Leave Link 502 at Sat Feb 6 19:29:48 2010, MaxMem= 33554432 cpu: 33.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:29:48 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 19:29:49 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 19:29:56 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92948394D+00 1.69081044D+00-5.31800809D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000089061 0.034811176 0.000647503 2 17 0.000823548 0.008078013 -0.000219185 3 17 0.002662965 0.001505593 0.006921530 4 17 -0.002067512 -0.000300467 -0.008072387 5 6 -0.005538460 -0.042214266 -0.085629463 6 6 -0.025167122 -0.044190251 0.107186504 7 1 0.033405617 0.005002232 -0.022946802 8 17 0.008594140 0.016472009 0.016627432 9 1 -0.002559481 0.004161917 0.004864821 10 17 -0.010242756 0.016674045 -0.019379953 ------------------------------------------------------------------- Cartesian Forces: Max 0.107186504 RMS 0.030397633 Leave Link 716 at Sat Feb 6 19:29:56 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 0.057176891 RMS 0.014455722 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 = .14456D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.92D-02 DEPred=-3.55D-02 R= 8.23D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9979D-01 Trust test= 8.23D-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)= 0.13882431 RMS(Int)= 0.01624732 Iteration 2 RMS(Cart)= 0.02046008 RMS(Int)= 0.00320672 Iteration 3 RMS(Cart)= 0.00037954 RMS(Int)= 0.00318824 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00318824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28578 -0.00808 -0.04560 0.00000 -0.04560 4.24018 R2 4.31173 -0.00231 0.00630 0.00000 0.00630 4.31803 R3 4.30695 -0.00176 -0.00325 0.00000 -0.00325 4.30370 R4 4.53898 -0.02212 -0.07030 0.00000 -0.06994 4.46905 R5 4.55278 -0.02434 -0.01350 0.00000 -0.01437 4.53841 R6 2.75956 -0.05718 -0.15006 0.00000 -0.14916 2.61040 R7 3.34551 0.01695 0.03919 0.00000 0.03919 3.38471 R8 2.02867 0.00463 0.01333 0.00000 0.01333 2.04200 R9 1.94605 0.04060 0.09963 0.00000 0.09963 2.04569 R10 3.34751 0.01941 0.04318 0.00000 0.04318 3.39068 A1 1.54208 0.00177 -0.05743 0.00000 -0.05794 1.48414 A2 1.55664 -0.00030 -0.02832 0.00000 -0.02826 1.52838 A3 2.82393 0.00563 0.01558 0.00000 0.01543 2.83936 A4 2.84228 0.00430 0.01287 0.00000 0.01315 2.85543 A5 1.57868 -0.00397 0.00688 0.00000 0.01220 1.59087 A6 1.63155 0.00091 0.10944 0.00000 0.10548 1.73703 A7 1.59786 0.00313 0.06302 0.00000 0.06007 1.65794 A8 1.55647 -0.00269 -0.01657 0.00000 -0.01263 1.54384 A9 1.78217 0.01090 0.08331 0.00000 0.08173 1.86389 A10 1.73635 0.00400 0.03847 0.00000 0.03618 1.77254 A11 2.10189 0.00155 -0.00585 0.00000 -0.01324 2.08865 A12 2.10648 0.00473 0.04629 0.00000 0.04196 2.14844 A13 2.07169 -0.00777 -0.04667 0.00000 -0.05252 2.01917 A14 1.76073 0.00225 0.02591 0.00000 0.02263 1.78336 A15 1.77546 0.01234 0.16884 0.00000 0.16737 1.94283 A16 2.16296 0.00335 0.02285 0.00000 0.02000 2.18296 A17 2.02608 0.00411 0.03925 0.00000 0.03017 2.05624 A18 2.08979 -0.00925 -0.07082 0.00000 -0.08197 2.00781 D1 1.04915 -0.00022 0.00920 0.00000 0.00801 1.05716 D2 -1.08475 0.00306 0.02054 0.00000 0.01967 -1.06507 D3 2.55194 -0.00777 -0.15315 0.00000 -0.15238 2.39956 D4 0.41805 -0.00448 -0.14182 0.00000 -0.14072 0.27733 D5 -0.55865 -0.00956 -0.09114 0.00000 -0.09260 -0.65126 D6 -2.69254 -0.00628 -0.07981 0.00000 -0.08094 -2.77349 D7 -0.97854 0.00392 0.03536 0.00000 0.03307 -0.94547 D8 1.18154 -0.00071 0.02445 0.00000 0.02495 1.20649 D9 -2.64907 -0.00674 -0.12586 0.00000 -0.12953 -2.77859 D10 -0.48900 -0.01137 -0.13678 0.00000 -0.13764 -0.62663 D11 0.49768 -0.00724 -0.11556 0.00000 -0.11668 0.38099 D12 2.65775 -0.01187 -0.12647 0.00000 -0.12479 2.53295 D13 0.04965 0.00950 0.09930 0.00000 0.10026 0.14991 D14 -2.99118 0.03064 0.30080 0.00000 0.30024 -2.69094 D15 3.10538 -0.01143 -0.07241 0.00000 -0.07191 3.03347 D16 0.06455 0.00972 0.12909 0.00000 0.12807 0.19261 Item Value Threshold Converged? Maximum Force 0.057177 0.000450 NO RMS Force 0.014456 0.000300 NO Maximum Displacement 0.502857 0.001800 NO RMS Displacement 0.150896 0.001200 NO Predicted change in Energy=-5.034593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:29:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.028728 0.137190 0.004413 2 17 0 -1.004141 -2.106472 0.011024 3 17 0 -3.271931 -0.084061 0.379015 4 17 0 1.233902 0.064665 -0.244378 5 6 0 -1.086894 2.396479 0.700881 6 6 0 -0.964406 2.439997 -0.674356 7 1 0 -0.027507 2.492923 -1.214069 8 17 0 0.356620 2.658589 1.728324 9 1 0 -2.038841 2.441605 1.210206 10 17 0 -2.417646 2.878882 -1.630850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.243806 0.000000 3 Cl 2.285003 3.060790 0.000000 4 Cl 2.277422 3.128563 4.551183 0.000000 5 C 2.364918 4.556239 3.321304 3.423005 0.000000 6 C 2.401621 4.598010 3.578425 3.264910 1.381366 7 H 2.834893 4.858920 4.439037 2.903083 2.190579 8 Cl 3.353880 5.244673 4.744380 3.374851 1.791110 9 H 2.790088 4.815977 2.930934 4.298430 1.080579 10 Cl 3.481387 5.435761 3.680814 4.814138 2.727743 6 7 8 9 10 6 C 0.000000 7 H 1.082530 0.000000 8 Cl 2.750593 2.971982 0.000000 9 H 2.169329 3.150430 2.460440 0.000000 10 Cl 1.794271 2.456713 4.362239 2.899362 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7119593 0.5703103 0.4084426 Leave Link 202 at Sat Feb 6 19:29:56 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1178.4169904603 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 19:29:56 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:29:57 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:29:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.33564744642 Leave Link 401 at Sat Feb 6 19:29:58 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.17825366643 DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.17825366643 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 3.60D-02 BMatP= 3.60D-02 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.28D-02 MaxDP=2.22D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3866.24066252501 Delta-E= 1.937591141422 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.69D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.17825366643 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 2.69D-01 EMaxC= 1.00D+00 BMatC= 3.12D+00 BMatP= 3.60D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D+00 0.154D-01 Coeff: 0.985D+00 0.154D-01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.95D-03 MaxDP=4.42D-02 DE= 1.94D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.19906842938 Delta-E= -1.958405904371 Rises=F Damp=F DIIS: error= 1.81D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.19906842938 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.81D-02 EMaxC= 1.00D+00 BMatC= 1.17D-02 BMatP= 3.60D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-01 0.473D-01 0.885D+00 Coeff: 0.676D-01 0.473D-01 0.885D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=1.41D-02 DE=-1.96D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.20403796362 Delta-E= -0.004969534247 Rises=F Damp=F DIIS: error= 7.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.20403796362 IErMin= 4 ErrMin= 7.29D-03 ErrMax= 7.29D-03 EMaxC= 1.00D+00 BMatC= 2.77D-03 BMatP= 1.17D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.125D-01 0.423D+00 0.569D+00 Coeff: -0.437D-02 0.125D-01 0.423D+00 0.569D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.32D-04 MaxDP=1.91D-02 DE=-4.97D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.20562738883 Delta-E= -0.001589425202 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.20562738883 IErMin= 5 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D+00 BMatC= 5.90D-04 BMatP= 2.77D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02-0.667D-03 0.167D+00 0.352D+00 0.485D+00 Coeff: -0.369D-02-0.667D-03 0.167D+00 0.352D+00 0.485D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=8.28D-03 DE=-1.59D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.20624665837 Delta-E= -0.000619269548 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.20624665837 IErMin= 6 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D+00 BMatC= 5.80D-05 BMatP= 5.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02-0.729D-03 0.771D-01 0.746D-01 0.958D-01 0.755D+00 Coeff: -0.152D-02-0.729D-03 0.771D-01 0.746D-01 0.958D-01 0.755D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=9.25D-05 MaxDP=1.27D-03 DE=-6.19D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.20630358536 Delta-E= -0.000056926991 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.20630358536 IErMin= 7 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D+00 BMatC= 3.38D-06 BMatP= 5.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.691D-04-0.152D-01-0.660D-01-0.913D-01 0.377D+00 Coeff-Com: 0.795D+00 Coeff: 0.104D-03-0.691D-04-0.152D-01-0.660D-01-0.913D-01 0.377D+00 Coeff: 0.795D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=1.62D-03 DE=-5.69D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.20632279883 Delta-E= -0.000019213463 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.20632279883 IErMin= 8 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D+00 BMatC= 3.64D-06 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03 0.206D-03-0.340D-01-0.514D-01-0.654D-01 0.473D-01 Coeff-Com: 0.289D+00 0.814D+00 Coeff: 0.511D-03 0.206D-03-0.340D-01-0.514D-01-0.654D-01 0.473D-01 Coeff: 0.289D+00 0.814D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=1.25D-03 DE=-1.92D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.20633515905 Delta-E= -0.000012360221 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.20633515905 IErMin= 9 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D+00 BMatC= 5.05D-07 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03 0.126D-03-0.105D-01 0.129D-01 0.229D-01-0.198D+00 Coeff-Com: -0.368D+00 0.413D+00 0.113D+01 Coeff: 0.264D-03 0.126D-03-0.105D-01 0.129D-01 0.229D-01-0.198D+00 Coeff: -0.368D+00 0.413D+00 0.113D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=6.98D-05 MaxDP=1.55D-03 DE=-1.24D-05 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.20634178222 Delta-E= -0.000006623173 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.20634178222 IErMin= 9 ErrMin= 1.19D-04 ErrMax= 1.20D-04 EMaxC= 1.00D+00 BMatC= 7.79D-07 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-04 0.283D-05 0.455D-02 0.159D-01 0.214D-01-0.139D+00 Coeff-Com: -0.260D+00-0.338D-01 0.704D+00 0.688D+00 Coeff: 0.507D-04 0.283D-05 0.455D-02 0.159D-01 0.214D-01-0.139D+00 Coeff: -0.260D+00-0.338D-01 0.704D+00 0.688D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=6.03D-04 DE=-6.62D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.20634333454 Delta-E= -0.000001552319 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.20634333454 IErMin=11 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D+00 BMatC= 1.22D-08 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-04-0.813D-05 0.309D-02 0.549D-02 0.661D-02-0.329D-01 Coeff-Com: -0.559D-01-0.528D-01 0.133D+00 0.229D+00 0.765D+00 Coeff: -0.264D-04-0.813D-05 0.309D-02 0.549D-02 0.661D-02-0.329D-01 Coeff: -0.559D-01-0.528D-01 0.133D+00 0.229D+00 0.765D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=8.85D-05 DE=-1.55D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.20634342641 Delta-E= -0.000000091872 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.20634342641 IErMin=12 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D+00 BMatC= 5.10D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-04 0.203D-05-0.310D-03-0.120D-02-0.181D-02 0.206D-01 Coeff-Com: 0.399D-01-0.861D-03-0.127D+00-0.106D+00 0.181D+00 0.996D+00 Coeff: -0.222D-04 0.203D-05-0.310D-03-0.120D-02-0.181D-02 0.206D-01 Coeff: 0.399D-01-0.861D-03-0.127D+00-0.106D+00 0.181D+00 0.996D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=7.80D-05 DE=-9.19D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.20634346939 Delta-E= -0.000000042978 Rises=F Damp=F DIIS: error= 7.87D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.20634346939 IErMin=13 ErrMin= 7.87D-06 ErrMax= 7.87D-06 EMaxC= 1.00D+00 BMatC= 1.20D-09 BMatP= 5.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-05 0.229D-05-0.993D-03-0.131D-02-0.140D-02 0.942D-02 Coeff-Com: 0.170D-01 0.187D-01-0.446D-01-0.829D-01-0.273D+00 0.185D+00 Coeff-Com: 0.117D+01 Coeff: 0.902D-05 0.229D-05-0.993D-03-0.131D-02-0.140D-02 0.942D-02 Coeff: 0.170D-01 0.187D-01-0.446D-01-0.829D-01-0.273D+00 0.185D+00 Coeff: 0.117D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=6.70D-05 DE=-4.30D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.20634348769 Delta-E= -0.000000018298 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.20634348769 IErMin=14 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D+00 BMatC= 3.46D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-05-0.453D-06-0.161D-03 0.427D-04 0.273D-03-0.296D-02 Coeff-Com: -0.648D-02 0.435D-02 0.237D-01 0.750D-02-0.127D+00-0.194D+00 Coeff-Com: 0.371D+00 0.924D+00 Coeff: 0.610D-05-0.453D-06-0.161D-03 0.427D-04 0.273D-03-0.296D-02 Coeff: -0.648D-02 0.435D-02 0.237D-01 0.750D-02-0.127D+00-0.194D+00 Coeff: 0.371D+00 0.924D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.14D-05 DE=-1.83D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.20634349242 Delta-E= -0.000000004731 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.20634349242 IErMin=15 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D+00 BMatC= 1.51D-10 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05-0.344D-06 0.179D-03 0.629D-04-0.106D-05-0.148D-02 Coeff-Com: -0.201D-02-0.331D-02 0.790D-02 0.145D-01 0.529D-01-0.518D-01 Coeff-Com: -0.243D+00 0.732D-01 0.115D+01 Coeff: -0.143D-05-0.344D-06 0.179D-03 0.629D-04-0.106D-05-0.148D-02 Coeff: -0.201D-02-0.331D-02 0.790D-02 0.145D-01 0.529D-01-0.518D-01 Coeff: -0.243D+00 0.732D-01 0.115D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=8.73D-07 MaxDP=2.04D-05 DE=-4.73D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.20634349437 Delta-E= -0.000000001944 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.20634349437 IErMin=16 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D+00 BMatC= 3.60D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-05-0.380D-07 0.420D-04-0.139D-03-0.269D-03 0.176D-02 Coeff-Com: 0.349D-02-0.130D-02-0.115D-01-0.464D-02 0.472D-01 0.621D-01 Coeff-Com: -0.157D+00-0.298D+00 0.168D+00 0.119D+01 Coeff: -0.186D-05-0.380D-07 0.420D-04-0.139D-03-0.269D-03 0.176D-02 Coeff: 0.349D-02-0.130D-02-0.115D-01-0.464D-02 0.472D-01 0.621D-01 Coeff: -0.157D+00-0.298D+00 0.168D+00 0.119D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=6.52D-07 MaxDP=1.55D-05 DE=-1.94D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.20634349507 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.20634349507 IErMin=17 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D+00 BMatC= 2.78D-11 BMatP= 3.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-06 0.765D-07-0.667D-04-0.100D-03-0.135D-03 0.190D-02 Coeff-Com: 0.299D-02 0.747D-03-0.110D-01-0.967D-02 0.168D-02 0.577D-01 Coeff-Com: 0.208D-01-0.192D+00-0.410D+00 0.687D+00 0.850D+00 Coeff: -0.633D-06 0.765D-07-0.667D-04-0.100D-03-0.135D-03 0.190D-02 Coeff: 0.299D-02 0.747D-03-0.110D-01-0.967D-02 0.168D-02 0.577D-01 Coeff: 0.208D-01-0.192D+00-0.410D+00 0.687D+00 0.850D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=8.91D-06 DE=-7.09D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.20634349523 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3868.20634349523 IErMin=18 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D+00 BMatC= 6.45D-13 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-06-0.370D-07-0.489D-05-0.363D-06-0.303D-05-0.112D-03 Coeff-Com: -0.169D-03-0.143D-03 0.104D-02 0.678D-03-0.404D-02-0.600D-02 Coeff-Com: 0.156D-01 0.334D-01 0.486D-02-0.151D+00-0.601D-01 0.117D+01 Coeff: 0.113D-06-0.370D-07-0.489D-05-0.363D-06-0.303D-05-0.112D-03 Coeff: -0.169D-03-0.143D-03 0.104D-02 0.678D-03-0.404D-02-0.600D-02 Coeff: 0.156D-01 0.334D-01 0.486D-02-0.151D+00-0.601D-01 0.117D+01 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=7.13D-08 MaxDP=1.14D-06 DE=-1.55D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.20634349522 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -3868.20634349523 IErMin=19 ErrMin= 5.63D-08 ErrMax= 5.63D-08 EMaxC= 1.00D+00 BMatC= 2.78D-13 BMatP= 6.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D-07-0.249D-07 0.361D-05 0.611D-05 0.736D-05-0.201D-03 Coeff-Com: -0.303D-03-0.120D-03 0.133D-02 0.965D-03-0.177D-02-0.701D-02 Coeff-Com: 0.616D-02 0.319D-01 0.338D-01-0.130D+00-0.108D+00 0.519D+00 Coeff-Com: 0.654D+00 Coeff: 0.993D-07-0.249D-07 0.361D-05 0.611D-05 0.736D-05-0.201D-03 Coeff: -0.303D-03-0.120D-03 0.133D-02 0.965D-03-0.177D-02-0.701D-02 Coeff: 0.616D-02 0.319D-01 0.338D-01-0.130D+00-0.108D+00 0.519D+00 Coeff: 0.654D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.66D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: E= -3868.20634349524 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3868.20634349524 IErMin=20 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D+00 BMatC= 5.84D-14 BMatP= 2.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-08-0.225D-08 0.198D-05-0.589D-06-0.830D-06-0.280D-04 Coeff-Com: -0.330D-04-0.694D-05 0.163D-03 0.322D-04 0.380D-03-0.802D-03 Coeff-Com: -0.964D-03 0.377D-02 0.805D-02-0.116D-01-0.238D-01-0.546D-01 Coeff-Com: 0.208D+00 0.871D+00 Coeff: 0.403D-08-0.225D-08 0.198D-05-0.589D-06-0.830D-06-0.280D-04 Coeff: -0.330D-04-0.694D-05 0.163D-03 0.322D-04 0.380D-03-0.802D-03 Coeff: -0.964D-03 0.377D-02 0.805D-02-0.116D-01-0.238D-01-0.546D-01 Coeff: 0.208D+00 0.871D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=9.11D-08 DE=-2.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.20634350 A.U. after 20 cycles Convg = 0.6108D-08 -V/T = 2.0036 KE= 3.854332235511D+03 PE=-1.158177503690D+04 EE= 2.680819467432D+03 Leave Link 502 at Sat Feb 6 19:30:34 2010, MaxMem= 33554432 cpu: 35.1 (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 19:30:34 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:30:34 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 19:30:42 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.93550055D+00 1.66565160D+00-1.06431580D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001719434 0.040495276 -0.000498177 2 17 0.003151140 0.000502382 -0.000864978 3 17 0.002156104 0.014179556 0.001133973 4 17 -0.002454966 0.007363444 -0.002807701 5 6 -0.005058697 -0.038896318 -0.027045108 6 6 0.006070758 -0.035559594 0.026226745 7 1 -0.001463058 0.000591735 0.003041948 8 17 0.009087188 0.006027328 0.012148506 9 1 0.000949741 0.002260231 0.000027170 10 17 -0.010718775 0.003035959 -0.011362378 ------------------------------------------------------------------- Cartesian Forces: Max 0.040495276 RMS 0.014972998 Leave Link 716 at Sat Feb 6 19:30:42 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 0.035375056 RMS 0.009925128 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 = .99251D-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 --- 0.00808 0.01258 0.01403 0.02947 0.03213 Eigenvalues --- 0.04890 0.05827 0.06343 0.06919 0.09672 Eigenvalues --- 0.11286 0.11303 0.11346 0.11437 0.11843 Eigenvalues --- 0.20704 0.23632 0.24574 0.24865 0.28043 Eigenvalues --- 0.29541 0.33866 0.37243 0.455501000.00000 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=-3.45859218D-02 EMin= 8.08018658D-03 Quartic linear search produced a step of 0.17610. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.08931249 RMS(Int)= 0.02600640 Iteration 2 RMS(Cart)= 0.03017130 RMS(Int)= 0.00062361 Iteration 3 RMS(Cart)= 0.00005836 RMS(Int)= 0.00062155 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00062155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24018 -0.00047 -0.00803 -0.00613 -0.01416 4.22602 R2 4.31803 -0.00331 0.00111 -0.01921 -0.01810 4.29993 R3 4.30370 -0.00236 -0.00057 -0.01475 -0.01532 4.28838 R4 4.46905 -0.02989 -0.01232 -0.30340 -0.31563 4.15342 R5 4.53841 -0.03538 -0.00253 -0.32468 -0.32701 4.21139 R6 2.61040 -0.00741 -0.02627 -0.03603 -0.06277 2.54764 R7 3.38471 0.01517 0.00690 0.04551 0.05241 3.43712 R8 2.04200 -0.00073 0.00235 -0.00049 0.00185 2.04385 R9 2.04569 -0.00276 0.01755 0.00398 0.02152 2.06721 R10 3.39068 0.01549 0.00760 0.04651 0.05412 3.44480 A1 1.48414 0.01924 -0.01020 0.06224 0.05204 1.53618 A2 1.52838 0.00972 -0.00498 0.03024 0.02503 1.55341 A3 2.83936 -0.00072 0.00272 -0.01484 -0.01336 2.82600 A4 2.85543 -0.00198 0.00232 -0.01944 -0.01805 2.83738 A5 1.59087 -0.01871 0.00215 -0.07052 -0.06845 1.52242 A6 1.73703 -0.01779 0.01858 -0.04199 -0.02265 1.71438 A7 1.65794 -0.00860 0.01058 -0.01068 0.00083 1.65877 A8 1.54384 -0.01045 -0.00222 -0.05450 -0.05740 1.48645 A9 1.86389 0.00728 0.01439 0.04509 0.05937 1.92326 A10 1.77254 0.00032 0.00637 0.01508 0.02147 1.79401 A11 2.08865 0.00336 -0.00233 0.01337 0.01041 2.09906 A12 2.14844 -0.00043 0.00739 0.00329 0.00994 2.15838 A13 2.01917 -0.00378 -0.00925 -0.02426 -0.03541 1.98377 A14 1.78336 0.00207 0.00399 0.00764 0.01160 1.79497 A15 1.94283 -0.00247 0.02947 0.01136 0.04082 1.98365 A16 2.18296 0.00023 0.00352 -0.00720 -0.00400 2.17896 A17 2.05624 0.00097 0.00531 0.02117 0.02556 2.08180 A18 2.00781 -0.00120 -0.01444 -0.01582 -0.03182 1.97599 D1 1.05716 -0.00203 0.00141 -0.01343 -0.01197 1.04519 D2 -1.06507 -0.00101 0.00346 -0.01250 -0.00972 -1.07479 D3 2.39956 0.00311 -0.02683 -0.02066 -0.04651 2.35305 D4 0.27733 0.00412 -0.02478 -0.01974 -0.04426 0.23307 D5 -0.65126 -0.00676 -0.01631 -0.07368 -0.08991 -0.74117 D6 -2.77349 -0.00574 -0.01425 -0.07276 -0.08767 -2.86115 D7 -0.94547 -0.00018 0.00582 0.00103 0.00622 -0.93925 D8 1.20649 -0.00161 0.00439 -0.00731 -0.00299 1.20350 D9 -2.77859 -0.00595 -0.02281 -0.05879 -0.08237 -2.86097 D10 -0.62663 -0.00738 -0.02424 -0.06713 -0.09158 -0.71822 D11 0.38099 0.00033 -0.02055 -0.06286 -0.08316 0.29784 D12 2.53295 -0.00110 -0.02198 -0.07120 -0.09237 2.44059 D13 0.14991 0.00320 0.01766 0.03190 0.04957 0.19949 D14 -2.69094 0.00340 0.05287 0.04171 0.09404 -2.59690 D15 3.03347 -0.00135 -0.01266 -0.00730 -0.01935 3.01412 D16 0.19261 -0.00114 0.02255 0.00250 0.02512 0.21773 Item Value Threshold Converged? Maximum Force 0.035375 0.000450 NO RMS Force 0.009925 0.000300 NO Maximum Displacement 0.325705 0.001800 NO RMS Displacement 0.110667 0.001200 NO Predicted change in Energy=-2.100457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:42 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 -1.030024 0.206079 0.008331 2 17 0 -0.991392 -2.029897 0.005519 3 17 0 -3.254671 0.088295 0.471621 4 17 0 1.205776 0.205735 -0.380245 5 6 0 -1.106896 2.293550 0.691921 6 6 0 -0.952986 2.334794 -0.646782 7 1 0 0.009170 2.395465 -1.163727 8 17 0 0.300824 2.647585 1.787906 9 1 0 -2.066929 2.348146 1.187027 10 17 0 -2.362445 2.830045 -1.691363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.236311 0.000000 3 Cl 2.275426 3.134712 0.000000 4 Cl 2.269315 3.158229 4.542582 0.000000 5 C 2.197894 4.379118 3.086198 3.294990 0.000000 6 C 2.228573 4.413332 3.405193 3.043713 1.348152 7 H 2.692036 4.685305 4.318571 2.615459 2.167814 8 Cl 3.301363 5.169677 4.574289 3.388576 1.818847 9 H 2.655739 4.660472 2.651314 4.213889 1.081561 10 Cl 3.398457 5.327122 3.604409 4.619332 2.746683 6 7 8 9 10 6 C 0.000000 7 H 1.093918 0.000000 8 Cl 2.756372 2.976704 0.000000 9 H 2.145670 3.136633 2.461092 0.000000 10 Cl 1.822909 2.468160 4.385386 2.933374 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7099487 0.5871859 0.4357344 Leave Link 202 at Sat Feb 6 19:30:42 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1196.2170884648 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 19:30:42 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 111 111 111 111 111 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:42 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 19:30:42 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= -3868.37823747793 Leave Link 401 at Sat Feb 6 19:30:44 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.22152766917 DIIS: error= 9.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.22152766917 IErMin= 1 ErrMin= 9.59D-03 ErrMax= 9.59D-03 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.140 Goal= None Shift= 0.000 GapD= 0.140 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.28D-03 MaxDP=8.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.22557028475 Delta-E= -0.004042615577 Rises=F Damp=F DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.22557028475 IErMin= 1 ErrMin= 9.59D-03 ErrMax= 1.69D-02 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 2.15D-02 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 Coeff-Com: 0.360D+00 0.640D+00 Coeff-En: 0.234D+00 0.766D+00 Coeff: 0.338D+00 0.662D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=3.16D-03 MaxDP=4.90D-02 DE=-4.04D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.15731157617 Delta-E= 0.068258708578 Rises=F Damp=F DIIS: error= 6.09D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.22557028475 IErMin= 1 ErrMin= 9.59D-03 ErrMax= 6.09D-02 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 1.16D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.814D+00 0.186D+00 Coeff: 0.000D+00 0.814D+00 0.186D+00 Gap= 0.122 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=2.42D-02 DE= 6.83D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.22424420308 Delta-E= -0.066932626909 Rises=F Damp=F DIIS: error= 1.91D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.22557028475 IErMin= 1 ErrMin= 9.59D-03 ErrMax= 1.91D-02 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 1.16D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.525D+00 0.000D+00 0.475D+00 Coeff: 0.000D+00 0.525D+00 0.000D+00 0.475D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=8.72D-04 MaxDP=2.01D-02 DE=-6.69D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.23287106934 Delta-E= -0.008626866256 Rises=F Damp=F DIIS: error= 6.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.23287106934 IErMin= 5 ErrMin= 6.08D-04 ErrMax= 6.08D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 Coeff-Com: -0.204D-02 0.149D+00-0.260D-01 0.196D+00 0.683D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-02 0.148D+00-0.259D-01 0.195D+00 0.685D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=1.35D-03 DE=-8.63D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.23290058271 Delta-E= -0.000029513378 Rises=F Damp=F DIIS: error= 2.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.23290058271 IErMin= 6 ErrMin= 2.03D-04 ErrMax= 2.03D-04 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 2.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 Coeff-Com: -0.451D-03-0.228D-02-0.823D-02 0.234D-01 0.312D+00 0.676D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D-03-0.227D-02-0.821D-02 0.233D-01 0.311D+00 0.676D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=8.21D-04 DE=-2.95D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.23291109257 Delta-E= -0.000010509852 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.23291109257 IErMin= 7 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 5.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: 0.429D-03-0.376D-01 0.992D-02-0.504D-01-0.133D+00 0.540D-01 Coeff-Com: 0.116D+01 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: 0.429D-03-0.375D-01 0.991D-02-0.503D-01-0.133D+00 0.540D-01 Coeff: 0.116D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=1.04D-03 DE=-1.05D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.23291751737 Delta-E= -0.000006424805 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.23291751737 IErMin= 8 ErrMin= 7.76D-05 ErrMax= 7.76D-05 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-03-0.142D-01 0.550D-02-0.260D-01-0.137D+00-0.139D+00 Coeff-Com: 0.542D+00 0.769D+00 Coeff: 0.307D-03-0.142D-01 0.550D-02-0.260D-01-0.137D+00-0.139D+00 Coeff: 0.542D+00 0.769D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=5.40D-04 DE=-6.42D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.23291926930 Delta-E= -0.000001751926 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.23291926930 IErMin= 9 ErrMin= 3.69D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-05 0.847D-02-0.168D-02 0.731D-02-0.263D-01-0.108D+00 Coeff-Com: -0.211D+00 0.458D+00 0.873D+00 Coeff: -0.905D-05 0.847D-02-0.168D-02 0.731D-02-0.263D-01-0.108D+00 Coeff: -0.211D+00 0.458D+00 0.873D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=4.50D-04 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.23291996073 Delta-E= -0.000000691434 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.23291996073 IErMin=10 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04 0.338D-02-0.123D-02 0.494D-02 0.158D-01-0.254D-02 Coeff-Com: -0.168D+00 0.205D-01 0.297D+00 0.831D+00 Coeff: -0.386D-04 0.338D-02-0.123D-02 0.494D-02 0.158D-01-0.254D-02 Coeff: -0.168D+00 0.205D-01 0.297D+00 0.831D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.22D-04 DE=-6.91D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.23292004589 Delta-E= -0.000000085155 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.23292004589 IErMin=11 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-05-0.154D-02-0.438D-04-0.852D-03 0.142D-01 0.328D-01 Coeff-Com: -0.624D-02-0.124D+00-0.126D+00 0.349D+00 0.863D+00 Coeff: -0.487D-05-0.154D-02-0.438D-04-0.852D-03 0.142D-01 0.328D-01 Coeff: -0.624D-02-0.124D+00-0.126D+00 0.349D+00 0.863D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=4.80D-05 DE=-8.52D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.23292006559 Delta-E= -0.000000019702 Rises=F Damp=F DIIS: error= 8.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.23292006559 IErMin=12 ErrMin= 8.14D-06 ErrMax= 8.14D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 6.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-05-0.147D-02 0.353D-03-0.212D-02-0.259D-02 0.745D-02 Coeff-Com: 0.500D-01-0.397D-01-0.111D+00-0.887D-01 0.231D+00 0.958D+00 Coeff: 0.763D-05-0.147D-02 0.353D-03-0.212D-02-0.259D-02 0.745D-02 Coeff: 0.500D-01-0.397D-01-0.111D+00-0.887D-01 0.231D+00 0.958D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.50D-05 DE=-1.97D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.23292007076 Delta-E= -0.000000005167 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.23292007076 IErMin=13 ErrMin= 8.94D-07 ErrMax= 8.94D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-05 0.130D-03 0.942D-05 0.109D-04-0.273D-02-0.595D-02 Coeff-Com: 0.384D-02 0.224D-01 0.169D-01-0.940D-01-0.165D+00 0.196D+00 Coeff-Com: 0.103D+01 Coeff: 0.170D-05 0.130D-03 0.942D-05 0.109D-04-0.273D-02-0.595D-02 Coeff: 0.384D-02 0.224D-01 0.169D-01-0.940D-01-0.165D+00 0.196D+00 Coeff: 0.103D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.32D-07 MaxDP=1.11D-05 DE=-5.17D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.23292007111 Delta-E= -0.000000000354 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.23292007111 IErMin=13 ErrMin= 8.94D-07 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-06 0.103D-03-0.220D-04 0.158D-03-0.417D-03-0.167D-02 Coeff-Com: -0.278D-02 0.813D-02 0.106D-01-0.199D-01-0.481D-01 0.859D-02 Coeff-Com: 0.297D+00 0.749D+00 Coeff: 0.128D-06 0.103D-03-0.220D-04 0.158D-03-0.417D-03-0.167D-02 Coeff: -0.278D-02 0.813D-02 0.106D-01-0.199D-01-0.481D-01 0.859D-02 Coeff: 0.297D+00 0.749D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=1.05D-06 DE=-3.54D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.23292007116 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.23292007116 IErMin=15 ErrMin= 4.85D-08 ErrMax= 4.85D-08 EMaxC= 1.00D-01 BMatC= 5.87D-13 BMatP= 6.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-07 0.398D-04-0.120D-04 0.757D-04-0.182D-04-0.357D-03 Coeff-Com: -0.158D-02 0.219D-02 0.376D-02-0.167D-02-0.789D-02-0.136D-01 Coeff-Com: 0.468D-01 0.300D+00 0.672D+00 Coeff: -0.595D-07 0.398D-04-0.120D-04 0.757D-04-0.182D-04-0.357D-03 Coeff: -0.158D-02 0.219D-02 0.376D-02-0.167D-02-0.789D-02-0.136D-01 Coeff: 0.468D-01 0.300D+00 0.672D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=2.36D-07 DE=-5.28D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.23292007115 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.23292007116 IErMin=16 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 5.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-07 0.423D-05-0.230D-05 0.986D-05 0.323D-04 0.438D-04 Coeff-Com: -0.232D-03-0.133D-03 0.187D-03 0.196D-02 0.346D-02-0.748D-02 Coeff-Com: -0.255D-01 0.115D-01 0.296D+00 0.720D+00 Coeff: -0.376D-07 0.423D-05-0.230D-05 0.986D-05 0.323D-04 0.438D-04 Coeff: -0.232D-03-0.133D-03 0.187D-03 0.196D-02 0.346D-02-0.748D-02 Coeff: -0.255D-01 0.115D-01 0.296D+00 0.720D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=7.74D-08 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.23292007 A.U. after 16 cycles Convg = 0.6769D-08 -V/T = 2.0036 KE= 3.854314827137D+03 PE=-1.161688100838D+04 EE= 2.698116172710D+03 Leave Link 502 at Sat Feb 6 19:31:12 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 19:31:13 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:31:13 2010, MaxMem= 33554432 cpu: 0.1 (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 19:31:21 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.93476533D+00 1.16694368D+00-7.13562994D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001306977 0.052079588 -0.000891358 2 17 0.001185762 -0.003099648 -0.000207668 3 17 0.000318566 0.006851152 0.000631565 4 17 0.001173881 0.002683864 -0.002121526 5 6 -0.005965215 -0.038224953 0.016320986 6 6 0.012106052 -0.033074281 -0.021118360 7 1 -0.009167427 0.002222546 0.006589096 8 17 0.004207598 0.004771447 0.007491956 9 1 0.002116560 0.003976809 -0.001015596 10 17 -0.004668801 0.001813477 -0.005679096 ------------------------------------------------------------------- Cartesian Forces: Max 0.052079588 RMS 0.014768865 Leave Link 716 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032148788 RMS 0.008798159 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 = .87982D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.66D-02 DEPred=-2.10D-02 R= 1.27D+00 SS= 1.41D+00 RLast= 5.49D-01 DXNew= 8.4853D-01 1.6480D+00 Trust test= 1.27D+00 RLast= 5.49D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.01180 0.01330 0.01713 0.02963 Eigenvalues --- 0.03215 0.05505 0.06213 0.06807 0.09717 Eigenvalues --- 0.11093 0.11294 0.11386 0.11549 0.12036 Eigenvalues --- 0.20057 0.23369 0.24642 0.24850 0.28393 Eigenvalues --- 0.29541 0.37211 0.44401 0.541361000.00000 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=-1.92816200D-02 EMin= 8.25089989D-03 Quartic linear search produced a step of 1.17842. Iteration 1 RMS(Cart)= 0.09947169 RMS(Int)= 0.09756827 Iteration 2 RMS(Cart)= 0.05142036 RMS(Int)= 0.05435284 Iteration 3 RMS(Cart)= 0.05066624 RMS(Int)= 0.01281127 Iteration 4 RMS(Cart)= 0.01478282 RMS(Int)= 0.00505498 Iteration 5 RMS(Cart)= 0.00006025 RMS(Int)= 0.00505476 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00505476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22602 0.00312 -0.01669 0.03137 0.01468 4.24069 R2 4.29993 -0.00054 -0.02133 0.00920 -0.01212 4.28781 R3 4.28838 0.00152 -0.01805 0.03284 0.01479 4.30317 R4 4.15342 -0.02770 -0.37194 -0.25692 -0.62666 3.52676 R5 4.21139 -0.03215 -0.38536 -0.29816 -0.67973 3.53167 R6 2.54764 0.02807 -0.07397 0.11773 0.03557 2.58321 R7 3.43712 0.00870 0.06177 0.02692 0.08868 3.52580 R8 2.04385 -0.00214 0.00219 -0.00598 -0.00379 2.04006 R9 2.06721 -0.01105 0.02536 -0.01971 0.00565 2.07286 R10 3.44480 0.00736 0.06377 0.02084 0.08461 3.52941 A1 1.53618 0.00942 0.06132 0.01253 0.07289 1.60907 A2 1.55341 0.00349 0.02950 0.00261 0.03156 1.58497 A3 2.82600 -0.00650 -0.01575 -0.03976 -0.06667 2.75933 A4 2.83738 -0.00514 -0.02127 -0.03158 -0.06360 2.77377 A5 1.52242 -0.01082 -0.08067 -0.02143 -0.10692 1.41550 A6 1.71438 -0.00743 -0.02669 -0.01750 -0.03548 1.67890 A7 1.65877 -0.00140 0.00098 0.00711 0.01811 1.67688 A8 1.48645 -0.00524 -0.06764 0.00175 -0.07301 1.41344 A9 1.92326 0.00764 0.06996 0.06132 0.13204 2.05530 A10 1.79401 0.00302 0.02531 0.04526 0.07220 1.86621 A11 2.09906 0.00389 0.01227 0.01375 0.03258 2.13164 A12 2.15838 -0.00070 0.01171 -0.00783 0.00335 2.16173 A13 1.98377 -0.00383 -0.04172 -0.02208 -0.07479 1.90898 A14 1.79497 0.00420 0.01367 0.04501 0.06204 1.85701 A15 1.98365 -0.00028 0.04811 0.02540 0.07623 2.05989 A16 2.17896 0.00003 -0.00471 -0.00123 -0.00530 2.17366 A17 2.08180 0.00148 0.03012 -0.00342 0.02988 2.11168 A18 1.97599 -0.00149 -0.03750 -0.01259 -0.05618 1.91981 D1 1.04519 -0.00049 -0.01410 0.03644 0.02533 1.07052 D2 -1.07479 -0.00148 -0.01146 0.00641 -0.01033 -1.08512 D3 2.35305 0.00218 -0.05480 0.04479 -0.00134 2.35171 D4 0.23307 0.00119 -0.05215 0.01476 -0.03700 0.19606 D5 -0.74117 -0.00270 -0.10595 0.03560 -0.06700 -0.80817 D6 -2.86115 -0.00368 -0.10331 0.00558 -0.10267 -2.96382 D7 -0.93925 -0.00161 0.00732 -0.04227 -0.03871 -0.97796 D8 1.20350 -0.00078 -0.00353 -0.01357 -0.01574 1.18776 D9 -2.86097 -0.00304 -0.09707 0.01474 -0.08698 -2.94795 D10 -0.71822 -0.00221 -0.10792 0.04343 -0.06401 -0.78223 D11 0.29784 -0.00091 -0.09799 0.01066 -0.08601 0.21183 D12 2.44059 -0.00008 -0.10885 0.03935 -0.06304 2.37755 D13 0.19949 0.00158 0.05842 -0.00210 0.05603 0.25552 D14 -2.59690 0.00174 0.11082 0.06246 0.16702 -2.42988 D15 3.01412 -0.00151 -0.02280 -0.06713 -0.08336 2.93076 D16 0.21773 -0.00134 0.02960 -0.00257 0.02762 0.24535 Item Value Threshold Converged? Maximum Force 0.032149 0.000450 NO RMS Force 0.008798 0.000300 NO Maximum Displacement 0.615043 0.001800 NO RMS Displacement 0.187502 0.001200 NO Predicted change in Energy=-3.936761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.025935 0.372048 0.007330 2 17 0 -0.984560 -1.871571 -0.011354 3 17 0 -3.229388 0.413761 0.547205 4 17 0 1.184942 0.449588 -0.532473 5 6 0 -1.117072 2.096404 0.715356 6 6 0 -0.943832 2.123189 -0.640335 7 1 0 0.026811 2.222839 -1.141462 8 17 0 0.226654 2.622315 1.898122 9 1 0 -2.077042 2.186456 1.200930 10 17 0 -2.310151 2.704768 -1.773109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.244078 0.000000 3 Cl 2.269011 3.251767 0.000000 4 Cl 2.277142 3.219640 4.544590 0.000000 5 C 1.866282 4.036148 2.705816 3.093275 0.000000 6 C 1.868878 4.044179 3.091304 2.710029 1.366977 7 H 2.419385 4.366258 4.089888 2.203759 2.184542 8 Cl 3.194961 5.030721 4.318207 3.398066 1.865775 9 H 2.412796 4.373870 2.213075 4.081904 1.079553 10 Cl 3.203241 5.079748 3.387855 4.340586 2.825951 6 7 8 9 10 6 C 0.000000 7 H 1.096908 0.000000 8 Cl 2.839529 3.072229 0.000000 9 H 2.162966 3.148701 2.446031 0.000000 10 Cl 1.867682 2.468323 4.463195 3.027853 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6968580 0.6318792 0.4864763 Leave Link 202 at Sat Feb 6 19:31:21 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1232.7523594056 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 19:31:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82926 NUsed= 87444 NTot= 87476 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:21 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 19:31:21 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.44253384363 Leave Link 401 at Sat Feb 6 19:31:23 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. 87341 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113860. IEnd= 147267 IEndB= 147267 NGot= 33554432 MDV= 10409059 LenX= 10409059 LenY= 10395162 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.20376513530 DIIS: error= 1.88D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.20376513530 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 1.88D-02 EMaxC= 1.00D-01 BMatC= 7.03D-02 BMatP= 7.03D-02 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.75D-02 MaxDP=2.69D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.65307863678 Delta-E= 2.550686498520 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.21D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.20376513530 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 3.21D-01 EMaxC= 1.00D+00 BMatC= 4.74D+00 BMatP= 7.03D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D+00 0.235D-01 Coeff: 0.977D+00 0.235D-01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=6.09D-03 MaxDP=1.38D-01 DE= 2.55D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.22604868205 Delta-E= -2.572970045270 Rises=F Damp=F DIIS: error= 3.22D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.22604868205 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 3.22D-02 EMaxC= 1.00D+00 BMatC= 4.35D-02 BMatP= 7.03D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D+00 0.646D-01 0.772D+00 Coeff: 0.163D+00 0.646D-01 0.772D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.44D-03 MaxDP=2.92D-02 DE=-2.57D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.23983874732 Delta-E= -0.013790065275 Rises=F Damp=F DIIS: error= 1.89D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.23983874732 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 1.89D-02 EMaxC= 1.00D+00 BMatC= 1.72D-02 BMatP= 4.35D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03 0.110D-01 0.435D+00 0.554D+00 Coeff: 0.243D-03 0.110D-01 0.435D+00 0.554D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=2.62D-02 DE=-1.38D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.25052784772 Delta-E= -0.010689100402 Rises=F Damp=F DIIS: error= 3.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.25052784772 IErMin= 5 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D+00 BMatC= 1.34D-03 BMatP= 1.72D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02-0.157D-02 0.210D+00 0.336D+00 0.460D+00 Coeff: -0.441D-02-0.157D-02 0.210D+00 0.336D+00 0.460D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=1.09D-02 DE=-1.07D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.25182773087 Delta-E= -0.001299883143 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.25182773087 IErMin= 6 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D+00 BMatC= 1.17D-04 BMatP= 1.34D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02-0.153D-02 0.931D-01 0.116D+00 0.174D+00 0.621D+00 Coeff: -0.205D-02-0.153D-02 0.931D-01 0.116D+00 0.174D+00 0.621D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=1.10D-03 DE=-1.30D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.25190518245 Delta-E= -0.000077451585 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.25190518245 IErMin= 7 ErrMin= 2.86D-04 ErrMax= 2.86D-04 EMaxC= 1.00D+00 BMatC= 7.24D-06 BMatP= 1.17D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-04 0.285D-04-0.423D-02-0.351D-01-0.485D-01 0.220D+00 Coeff-Com: 0.867D+00 Coeff: -0.907D-04 0.285D-04-0.423D-02-0.351D-01-0.485D-01 0.220D+00 Coeff: 0.867D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=5.31D-05 MaxDP=9.02D-04 DE=-7.75D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.25191406614 Delta-E= -0.000008883690 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.25191406614 IErMin= 8 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D+00 BMatC= 2.44D-06 BMatP= 7.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-04 0.107D-03-0.902D-02-0.115D-01-0.141D-01 0.364D-01 Coeff-Com: 0.182D+00 0.816D+00 Coeff: 0.720D-04 0.107D-03-0.902D-02-0.115D-01-0.141D-01 0.364D-01 Coeff: 0.182D+00 0.816D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.79D-04 DE=-8.88D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.25191621529 Delta-E= -0.000002149150 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.25191621529 IErMin= 9 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D+00 BMatC= 1.42D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-04 0.312D-04-0.332D-02-0.849D-03-0.142D-02-0.244D-01 Coeff-Com: -0.415D-01 0.333D+00 0.738D+00 Coeff: 0.530D-04 0.312D-04-0.332D-02-0.849D-03-0.142D-02-0.244D-01 Coeff: -0.415D-01 0.333D+00 0.738D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=8.06D-06 MaxDP=1.05D-04 DE=-2.15D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.25191641327 Delta-E= -0.000000197980 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.25191641327 IErMin=10 ErrMin= 4.15D-05 ErrMax= 4.15D-05 EMaxC= 1.00D+00 BMatC= 9.01D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.148D-04 0.112D-02 0.173D-02 0.139D-02-0.237D-01 Coeff-Com: -0.510D-01-0.464D-01 0.342D+00 0.774D+00 Coeff: 0.105D-04-0.148D-04 0.112D-02 0.173D-02 0.139D-02-0.237D-01 Coeff: -0.510D-01-0.464D-01 0.342D+00 0.774D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=6.85D-05 DE=-1.98D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.25191651643 Delta-E= -0.000000103160 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.25191651643 IErMin=11 ErrMin= 9.35D-06 ErrMax= 9.35D-06 EMaxC= 1.00D+00 BMatC= 1.83D-09 BMatP= 9.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-05-0.707D-05 0.732D-03 0.739D-03 0.909D-03-0.346D-02 Coeff-Com: -0.118D-01-0.466D-01 0.254D-01 0.189D+00 0.845D+00 Coeff: -0.401D-05-0.707D-05 0.732D-03 0.739D-03 0.909D-03-0.346D-02 Coeff: -0.118D-01-0.466D-01 0.254D-01 0.189D+00 0.845D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.34D-05 DE=-1.03D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.25191652646 Delta-E= -0.000000010024 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.25191652646 IErMin=12 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D+00 BMatC= 1.19D-09 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-05 0.993D-06 0.489D-04-0.185D-03 0.424D-04 0.727D-02 Coeff-Com: 0.120D-01-0.134D-01-0.117D+00-0.182D+00 0.561D+00 0.733D+00 Coeff: -0.713D-05 0.993D-06 0.489D-04-0.185D-03 0.424D-04 0.727D-02 Coeff: 0.120D-01-0.134D-01-0.117D+00-0.182D+00 0.561D+00 0.733D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=2.66D-05 DE=-1.00D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.25191653143 Delta-E= -0.000000004973 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.25191653143 IErMin=13 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D+00 BMatC= 7.19D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05 0.139D-05-0.160D-03-0.168D-03-0.285D-03 0.856D-04 Coeff-Com: 0.178D-02 0.990D-02-0.288D-02-0.204D-01-0.159D+00-0.485D-01 Coeff-Com: 0.122D+01 Coeff: 0.156D-05 0.139D-05-0.160D-03-0.168D-03-0.285D-03 0.856D-04 Coeff: 0.178D-02 0.990D-02-0.288D-02-0.204D-01-0.159D+00-0.485D-01 Coeff: 0.122D+01 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=1.36D-05 DE=-4.97D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.25191653222 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.25191653222 IErMin=14 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D+00 BMatC= 5.57D-11 BMatP= 7.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-06-0.210D-06 0.310D-05 0.835D-04 0.148D-03-0.866D-03 Coeff-Com: -0.240D-02 0.219D-03 0.171D-01 0.249D-01-0.614D-01-0.857D-01 Coeff-Com: -0.152D+00 0.126D+01 Coeff: 0.500D-06-0.210D-06 0.310D-05 0.835D-04 0.148D-03-0.866D-03 Coeff: -0.240D-02 0.219D-03 0.171D-01 0.249D-01-0.614D-01-0.857D-01 Coeff: -0.152D+00 0.126D+01 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=4.62D-06 DE=-7.88D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.25191653230 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.25191653230 IErMin=15 ErrMin= 9.80D-08 ErrMax= 9.80D-08 EMaxC= 1.00D+00 BMatC= 1.09D-12 BMatP= 5.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-06-0.110D-06 0.745D-05 0.282D-04 0.444D-04-0.234D-03 Coeff-Com: -0.714D-03-0.310D-03 0.473D-02 0.800D-02-0.106D-01-0.231D-01 Coeff-Com: -0.101D+00 0.392D+00 0.732D+00 Coeff: 0.112D-06-0.110D-06 0.745D-05 0.282D-04 0.444D-04-0.234D-03 Coeff: -0.714D-03-0.310D-03 0.473D-02 0.800D-02-0.106D-01-0.231D-01 Coeff: -0.101D+00 0.392D+00 0.732D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.97D-07 DE=-8.19D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.25191653231 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.25191653231 IErMin=16 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D+00 BMatC= 1.40D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-08-0.328D-07 0.329D-05 0.332D-05 0.123D-05-0.102D-04 Coeff-Com: -0.514D-04-0.165D-03 0.207D-03 0.107D-02 0.214D-02-0.120D-02 Coeff-Com: -0.308D-01 0.434D-01 0.331D+00 0.654D+00 Coeff: 0.760D-08-0.328D-07 0.329D-05 0.332D-05 0.123D-05-0.102D-04 Coeff: -0.514D-04-0.165D-03 0.207D-03 0.107D-02 0.214D-02-0.120D-02 Coeff: -0.308D-01 0.434D-01 0.331D+00 0.654D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=1.17D-07 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.25191653 A.U. after 16 cycles Convg = 0.6356D-08 -V/T = 2.0036 KE= 3.854432045786D+03 PE=-1.168884757361D+04 EE= 2.733411251886D+03 Leave Link 502 at Sat Feb 6 19:31:51 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 19:31:51 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 19:31:51 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 19:31:59 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91543469D+00 2.88137703D-01-1.80493189D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001053237 -0.004062584 -0.000348567 2 17 -0.000687394 -0.009439561 0.000188331 3 17 -0.011460107 -0.014665656 -0.002255363 4 17 0.010871209 -0.013549684 0.001943382 5 6 0.003465176 0.004567755 0.036880663 6 6 0.005911644 0.007328031 -0.041792369 7 1 -0.016539393 0.013079433 0.008279650 8 17 -0.000635949 0.001523038 -0.002073856 9 1 0.006445451 0.013863869 -0.002433663 10 17 0.001576126 0.001355359 0.001611793 ------------------------------------------------------------------- Cartesian Forces: Max 0.041792369 RMS 0.012595638 Leave Link 716 at Sat Feb 6 19:31:59 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 0.023768666 RMS 0.010947848 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 = .10948D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.90D-02 DEPred=-3.94D-02 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00996 0.01681 0.01778 0.02754 0.03111 Eigenvalues --- 0.04708 0.05317 0.06551 0.07035 0.09988 Eigenvalues --- 0.11236 0.11342 0.11485 0.11826 0.12460 Eigenvalues --- 0.19741 0.23962 0.24867 0.26648 0.27932 Eigenvalues --- 0.29542 0.37240 0.44241 0.512401000.00000 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=-1.33499564D-02 EMin= 9.95950659D-03 Quartic linear search produced a step of -0.24415. Iteration 1 RMS(Cart)= 0.09436705 RMS(Int)= 0.00559368 Iteration 2 RMS(Cart)= 0.00559182 RMS(Int)= 0.00150092 Iteration 3 RMS(Cart)= 0.00002398 RMS(Int)= 0.00150067 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24069 0.00942 -0.00358 0.05150 0.04792 4.28861 R2 4.28781 0.01032 0.00296 0.04557 0.04853 4.33634 R3 4.30317 0.00963 -0.00361 0.04816 0.04455 4.34773 R4 3.52676 0.02295 0.15300 -0.09140 0.06122 3.58798 R5 3.53167 0.02377 0.16595 -0.11253 0.05289 3.58455 R6 2.58321 0.01995 -0.00869 0.01945 0.01204 2.59525 R7 3.52580 -0.00135 -0.02165 0.03280 0.01115 3.53696 R8 2.04006 -0.00566 0.00093 -0.01090 -0.00998 2.03008 R9 2.07286 -0.01723 -0.00138 -0.02028 -0.02166 2.05119 R10 3.52941 -0.00171 -0.02066 0.03235 0.01169 3.54110 A1 1.60907 -0.02013 -0.01780 -0.01981 -0.03736 1.57172 A2 1.58497 -0.01795 -0.00770 -0.03553 -0.04310 1.54187 A3 2.75933 -0.00196 0.01628 -0.01461 0.00455 2.76388 A4 2.77377 0.00108 0.01553 -0.01389 0.00443 2.77820 A5 1.41550 0.02205 0.02610 0.04983 0.07720 1.49270 A6 1.67890 0.01527 0.00866 -0.01250 -0.00645 1.67244 A7 1.67688 0.01376 -0.00442 0.01640 0.00937 1.68625 A8 1.41344 0.02048 0.01783 0.05198 0.07147 1.48490 A9 2.05530 0.00287 -0.03224 0.06466 0.03075 2.08605 A10 1.86621 0.00487 -0.01763 0.09995 0.08304 1.94925 A11 2.13164 0.00308 -0.00795 0.00965 -0.00163 2.13001 A12 2.16173 -0.00440 -0.00082 -0.04115 -0.04387 2.11786 A13 1.90898 -0.00221 0.01826 -0.03410 -0.01907 1.88991 A14 1.85701 0.00522 -0.01515 0.09442 0.08016 1.93717 A15 2.05989 0.00325 -0.01861 0.03909 0.01871 2.07860 A16 2.17366 -0.00487 0.00129 -0.05177 -0.05284 2.12082 A17 2.11168 0.00429 -0.00730 0.02261 0.01312 2.12480 A18 1.91981 -0.00292 0.01372 -0.02973 -0.01895 1.90087 D1 1.07052 -0.00317 -0.00618 0.01476 0.00889 1.07942 D2 -1.08512 -0.00633 0.00252 -0.06904 -0.06629 -1.15141 D3 2.35171 -0.00009 0.00033 0.10358 0.10252 2.45423 D4 0.19606 -0.00325 0.00903 0.01978 0.02733 0.22340 D5 -0.80817 0.01301 0.01636 0.08509 0.10182 -0.70635 D6 -2.96382 0.00985 0.02507 0.00129 0.02664 -2.93718 D7 -0.97796 -0.00624 0.00945 -0.08924 -0.07957 -1.05754 D8 1.18776 -0.00344 0.00384 -0.02163 -0.01743 1.17033 D9 -2.94795 0.00979 0.02124 0.02349 0.04537 -2.90258 D10 -0.78223 0.01260 0.01563 0.09111 0.10751 -0.67472 D11 0.21183 -0.00345 0.02100 -0.03157 -0.01177 0.20006 D12 2.37755 -0.00065 0.01539 0.03604 0.05037 2.42792 D13 0.25552 -0.00493 -0.01368 -0.06757 -0.08075 0.17477 D14 -2.42988 0.00543 -0.04078 0.10247 0.06126 -2.36862 D15 2.93076 -0.01508 0.02035 -0.25518 -0.23326 2.69750 D16 0.24535 -0.00472 -0.00674 -0.08515 -0.09125 0.15410 Item Value Threshold Converged? Maximum Force 0.023769 0.000450 NO RMS Force 0.010948 0.000300 NO Maximum Displacement 0.269503 0.001800 NO RMS Displacement 0.097899 0.001200 NO Predicted change in Energy=-1.137876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.024624 0.343516 0.013962 2 17 0 -0.983238 -1.925423 -0.009132 3 17 0 -3.285414 0.300414 0.404590 4 17 0 1.229044 0.322764 -0.448479 5 6 0 -1.084481 2.100345 0.731555 6 6 0 -0.975731 2.124416 -0.637268 7 1 0 -0.030202 2.333271 -1.127719 8 17 0 0.297998 2.688178 1.847969 9 1 0 -2.020075 2.297376 1.221356 10 17 0 -2.372851 2.734941 -1.726625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.269434 0.000000 3 Cl 2.294694 3.228859 0.000000 4 Cl 2.300718 3.184582 4.594405 0.000000 5 C 1.898676 4.094591 2.861951 3.147169 0.000000 6 C 1.896864 4.098268 3.122032 2.853529 1.373347 7 H 2.500287 4.505107 4.132419 2.467632 2.150037 8 Cl 3.257353 5.135728 4.541541 3.425742 1.871677 9 H 2.503257 4.518978 2.501209 4.152616 1.074273 10 Cl 3.250580 5.157499 3.361811 4.519503 2.846973 6 7 8 9 10 6 C 0.000000 7 H 1.085444 0.000000 8 Cl 2.848968 3.014697 0.000000 9 H 2.138937 3.078805 2.432865 0.000000 10 Cl 1.873868 2.451128 4.462437 3.001083 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6891968 0.6274726 0.4562996 Leave Link 202 at Sat Feb 6 19:31:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.5433453301 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 19:32:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:00 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:32:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47402392562 Leave Link 401 at Sat Feb 6 19:32:02 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25382446587 DIIS: error= 6.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25382446587 IErMin= 1 ErrMin= 6.92D-03 ErrMax= 6.92D-03 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-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= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.15D-03 MaxDP=3.87D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.25749661659 Delta-E= -0.003672150717 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.25749661659 IErMin= 1 ErrMin= 6.92D-03 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 8.53D-03 BMatP= 1.42D-02 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: 0.390D+00 0.610D+00 Coeff-En: 0.103D+00 0.897D+00 Coeff: 0.347D+00 0.653D+00 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.59D-03 MaxDP=3.92D-02 DE=-3.67D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.20231269742 Delta-E= 0.055183919168 Rises=F Damp=F DIIS: error= 5.29D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.25749661659 IErMin= 1 ErrMin= 6.92D-03 ErrMax= 5.29D-02 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 8.53D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.833D+00 0.167D+00 Coeff: 0.000D+00 0.833D+00 0.167D+00 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.35D-03 MaxDP=2.02D-02 DE= 5.52D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.25441910921 Delta-E= -0.052106411791 Rises=F Damp=F DIIS: error= 1.94D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.25749661659 IErMin= 1 ErrMin= 6.92D-03 ErrMax= 1.94D-02 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 8.53D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.577D+00 0.000D+00 0.423D+00 Coeff: 0.000D+00 0.577D+00 0.000D+00 0.423D+00 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=6.65D-04 MaxDP=9.78D-03 DE=-5.21D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26195408006 Delta-E= -0.007534970844 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26195408006 IErMin= 5 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 8.53D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: -0.191D-02 0.598D-01 0.150D-01-0.825D-01 0.101D+01 Coeff-En: 0.000D+00 0.131D-01 0.000D+00 0.000D+00 0.987D+00 Coeff: -0.188D-02 0.590D-01 0.147D-01-0.810D-01 0.101D+01 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=1.40D-03 DE=-7.53D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26200915723 Delta-E= -0.000055077173 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26200915723 IErMin= 6 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.294D-03-0.310D-01 0.184D-01-0.131D+00 0.566D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.293D-03-0.309D-01 0.184D-01-0.131D+00 0.564D+00 0.579D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.40D-04 DE=-5.51D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26201317389 Delta-E= -0.000004016657 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26201317389 IErMin= 7 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 3.62D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.288D-03-0.260D-01 0.241D-02-0.356D-01 0.101D-01 0.268D+00 Coeff-Com: 0.781D+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: 0.288D-03-0.260D-01 0.241D-02-0.355D-01 0.101D-01 0.268D+00 Coeff: 0.781D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=3.12D-04 DE=-4.02D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26201445657 Delta-E= -0.000001282684 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26201445657 IErMin= 8 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 7.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03 0.194D-02-0.534D-03 0.216D-01-0.142D+00-0.137D+00 Coeff-Com: 0.324D-01 0.122D+01 Coeff: 0.120D-03 0.194D-02-0.534D-03 0.216D-01-0.142D+00-0.137D+00 Coeff: 0.324D-01 0.122D+01 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.84D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26201506222 Delta-E= -0.000000605646 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26201506222 IErMin= 9 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-05 0.674D-02-0.196D-02 0.211D-01-0.756D-01-0.108D+00 Coeff-Com: -0.109D+00 0.536D+00 0.732D+00 Coeff: 0.269D-05 0.674D-02-0.196D-02 0.211D-01-0.756D-01-0.108D+00 Coeff: -0.109D+00 0.536D+00 0.732D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=9.30D-05 DE=-6.06D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26201511869 Delta-E= -0.000000056469 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26201511869 IErMin=10 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 8.45D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04 0.402D-02-0.154D-02 0.811D-02-0.773D-02-0.251D-01 Coeff-Com: -0.669D-01-0.326D-01 0.428D+00 0.694D+00 Coeff: -0.313D-04 0.402D-02-0.154D-02 0.811D-02-0.773D-02-0.251D-01 Coeff: -0.669D-01-0.326D-01 0.428D+00 0.694D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=4.30D-05 DE=-5.65D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26201513410 Delta-E= -0.000000015416 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26201513410 IErMin=11 ErrMin= 1.92D-06 ErrMax= 1.92D-06 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 8.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-05-0.524D-03 0.351D-03-0.282D-02 0.111D-01 0.873D-02 Coeff-Com: -0.411D-02-0.797D-01-0.785D-02 0.144D+00 0.931D+00 Coeff: -0.639D-05-0.524D-03 0.351D-03-0.282D-02 0.111D-01 0.873D-02 Coeff: -0.411D-02-0.797D-01-0.785D-02 0.144D+00 0.931D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.53D-05 DE=-1.54D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26201513510 Delta-E= -0.000000000993 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26201513510 IErMin=11 ErrMin= 1.92D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-05-0.593D-03 0.226D-03-0.150D-02 0.405D-02 0.600D-02 Coeff-Com: 0.565D-02-0.221D-01-0.496D-01-0.299D-01 0.281D+00 0.806D+00 Coeff: 0.178D-05-0.593D-03 0.226D-03-0.150D-02 0.405D-02 0.600D-02 Coeff: 0.565D-02-0.221D-01-0.496D-01-0.299D-01 0.281D+00 0.806D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.20D-06 DE=-9.93D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26201513528 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26201513528 IErMin=13 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05-0.158D-03 0.770D-05-0.658D-04-0.152D-03 0.151D-02 Coeff-Com: 0.359D-02 0.257D-02-0.205D-01-0.367D-01-0.393D-01 0.372D+00 Coeff-Com: 0.717D+00 Coeff: 0.190D-05-0.158D-03 0.770D-05-0.658D-04-0.152D-03 0.151D-02 Coeff: 0.359D-02 0.257D-02-0.205D-01-0.367D-01-0.393D-01 0.372D+00 Coeff: 0.717D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=1.41D-06 DE=-1.80D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26201513529 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26201513529 IErMin=14 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 7.63D-13 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-06 0.301D-04-0.216D-04 0.148D-03-0.496D-03-0.408D-03 Coeff-Com: 0.201D-03 0.317D-02 0.198D-02-0.423D-02-0.492D-01 0.172D-02 Coeff-Com: 0.204D+00 0.843D+00 Coeff: 0.204D-06 0.301D-04-0.216D-04 0.148D-03-0.496D-03-0.408D-03 Coeff: 0.201D-03 0.317D-02 0.198D-02-0.423D-02-0.492D-01 0.172D-02 Coeff: 0.204D+00 0.843D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=3.04D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26201513532 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26201513532 IErMin=15 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 7.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-07 0.327D-04-0.118D-04 0.852D-04-0.264D-03-0.411D-03 Coeff-Com: -0.289D-03 0.161D-02 0.333D-02 0.159D-02-0.237D-01-0.395D-01 Coeff-Com: 0.372D-01 0.484D+00 0.536D+00 Coeff: -0.697D-07 0.327D-04-0.118D-04 0.852D-04-0.264D-03-0.411D-03 Coeff: -0.289D-03 0.161D-02 0.333D-02 0.159D-02-0.237D-01-0.395D-01 Coeff: 0.372D-01 0.484D+00 0.536D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=7.23D-09 MaxDP=1.42D-07 DE=-2.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26201514 A.U. after 15 cycles Convg = 0.7227D-08 -V/T = 2.0036 KE= 3.854203270980D+03 PE=-1.165627597153D+04 EE= 2.717267340088D+03 Leave Link 502 at Sat Feb 6 19:32:29 2010, MaxMem= 33554432 cpu: 26.8 (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 19:32:29 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 19:32:29 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 19:32:36 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91757823D+00 5.04243883D-01 2.58735314D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001005062 0.005983374 -0.000163852 2 17 -0.001231073 -0.004647638 0.000538087 3 17 0.002190757 -0.002787142 0.000197975 4 17 -0.001895972 -0.001118428 0.000602875 5 6 -0.003800253 -0.000884902 0.026431369 6 6 0.009521569 0.001696218 -0.030834178 7 1 -0.006875194 0.001090075 0.002117725 8 17 -0.002558887 -0.000796888 -0.004069410 9 1 -0.000555129 0.001432207 0.001360225 10 17 0.004199121 0.000033124 0.003819185 ------------------------------------------------------------------- Cartesian Forces: Max 0.030834178 RMS 0.008060809 Leave Link 716 at Sat Feb 6 19:32:36 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 0.021919848 RMS 0.004143196 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 = .41432D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.01D-02 DEPred=-1.14D-02 R= 8.87D-01 SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.4270D+00 1.2428D+00 Trust test= 8.87D-01 RLast= 4.14D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01049 0.01752 0.01871 0.02654 0.03576 Eigenvalues --- 0.04143 0.05271 0.06530 0.07469 0.09767 Eigenvalues --- 0.11124 0.11307 0.11430 0.12333 0.13274 Eigenvalues --- 0.19821 0.23989 0.24911 0.27758 0.28881 Eigenvalues --- 0.29540 0.37475 0.43984 0.449211000.00000 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=-2.48224287D-03 EMin= 1.04862450D-02 Quartic linear search produced a step of 0.11740. Iteration 1 RMS(Cart)= 0.02926193 RMS(Int)= 0.00056357 Iteration 2 RMS(Cart)= 0.00041169 RMS(Int)= 0.00037242 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00037242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28861 0.00462 0.00563 0.03753 0.04316 4.33177 R2 4.33634 -0.00207 0.00570 -0.02727 -0.02158 4.31477 R3 4.34773 -0.00197 0.00523 -0.02800 -0.02277 4.32496 R4 3.58798 0.00070 0.00719 0.00286 0.01010 3.59808 R5 3.58455 0.00376 0.00621 0.03483 0.04110 3.62565 R6 2.59525 0.02192 0.00141 0.05105 0.05230 2.64755 R7 3.53696 -0.00457 0.00131 -0.01330 -0.01199 3.52497 R8 2.03008 0.00137 -0.00117 0.00466 0.00349 2.03357 R9 2.05119 -0.00674 -0.00254 -0.01513 -0.01767 2.03352 R10 3.54110 -0.00534 0.00137 -0.01478 -0.01341 3.52769 A1 1.57172 -0.00396 -0.00439 -0.00809 -0.01255 1.55916 A2 1.54187 -0.00128 -0.00506 0.00478 -0.00022 1.54164 A3 2.76388 -0.00386 0.00053 -0.00831 -0.00772 2.75616 A4 2.77820 -0.00222 0.00052 -0.00248 -0.00193 2.77627 A5 1.49270 0.00209 0.00906 -0.01511 -0.00618 1.48652 A6 1.67244 0.00510 -0.00076 0.01904 0.01832 1.69076 A7 1.68625 0.00255 0.00110 0.00478 0.00585 1.69209 A8 1.48490 0.00004 0.00839 -0.00325 0.00513 1.49004 A9 2.08605 0.00008 0.00361 0.00499 0.00844 2.09449 A10 1.94925 0.00198 0.00975 0.01164 0.02155 1.97080 A11 2.13001 -0.00148 -0.00019 -0.02117 -0.02162 2.10839 A12 2.11786 0.00172 -0.00515 0.00554 -0.00003 2.11783 A13 1.88991 -0.00031 -0.00224 0.00087 -0.00259 1.88731 A14 1.93717 0.00217 0.00941 0.02461 0.03379 1.97095 A15 2.07860 0.00300 0.00220 0.01655 0.01825 2.09685 A16 2.12082 0.00148 -0.00620 0.00090 -0.00542 2.11540 A17 2.12480 0.00015 0.00154 -0.01262 -0.01124 2.11356 A18 1.90087 -0.00200 -0.00222 -0.00418 -0.00790 1.89297 D1 1.07942 0.00265 0.00104 0.03703 0.03823 1.11765 D2 -1.15141 0.00101 -0.00778 0.01909 0.01105 -1.14036 D3 2.45423 -0.00068 0.01204 -0.01964 -0.00739 2.44684 D4 0.22340 -0.00232 0.00321 -0.03759 -0.03457 0.18882 D5 -0.70635 0.00216 0.01195 0.01678 0.02900 -0.67735 D6 -2.93718 0.00052 0.00313 -0.00117 0.00181 -2.93536 D7 -1.05754 0.00023 -0.00934 -0.02307 -0.03275 -1.09029 D8 1.17033 0.00221 -0.00205 0.01051 0.00876 1.17909 D9 -2.90258 -0.00034 0.00533 -0.04977 -0.04474 -2.94732 D10 -0.67472 0.00164 0.01262 -0.01618 -0.00322 -0.67794 D11 0.20006 -0.00136 -0.00138 -0.01562 -0.01739 0.18267 D12 2.42792 0.00062 0.00591 0.01796 0.02412 2.45205 D13 0.17477 -0.00063 -0.00948 -0.00758 -0.01705 0.15773 D14 -2.36862 0.00076 0.00719 0.02550 0.03214 -2.33648 D15 2.69750 -0.00087 -0.02739 -0.03574 -0.06244 2.63506 D16 0.15410 0.00052 -0.01071 -0.00267 -0.01325 0.14085 Item Value Threshold Converged? Maximum Force 0.021920 0.000450 NO RMS Force 0.004143 0.000300 NO Maximum Displacement 0.078743 0.001800 NO RMS Displacement 0.029177 0.001200 NO Predicted change in Energy=-1.304139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:36 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 -1.023935 0.332231 0.005835 2 17 0 -0.992049 -1.959752 -0.011876 3 17 0 -3.263898 0.271112 0.444220 4 17 0 1.222936 0.300127 -0.428382 5 6 0 -1.092785 2.090209 0.733898 6 6 0 -0.969474 2.130368 -0.661109 7 1 0 -0.032891 2.374940 -1.131185 8 17 0 0.286010 2.699486 1.832613 9 1 0 -2.028443 2.306298 1.219577 10 17 0 -2.355045 2.774778 -1.733382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.292273 0.000000 3 Cl 2.283276 3.216532 0.000000 4 Cl 2.288669 3.191659 4.570990 0.000000 5 C 1.904023 4.119285 2.847237 3.149262 0.000000 6 C 1.918613 4.141388 3.153247 2.865416 1.401022 7 H 2.539221 4.578470 4.165020 2.525051 2.164019 8 Cl 3.264502 5.171467 4.519567 3.427369 1.865333 9 H 2.525697 4.559580 2.503899 4.160764 1.076120 10 Cl 3.280665 5.218919 3.440393 4.541901 2.854716 6 7 8 9 10 6 C 0.000000 7 H 1.076092 0.000000 8 Cl 2.849348 2.998521 0.000000 9 H 2.165490 3.084318 2.426335 0.000000 10 Cl 1.866772 2.432058 4.438148 3.007675 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6960715 0.6141458 0.4532532 Leave Link 202 at Sat Feb 6 19:32:36 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1213.0742214510 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 19:32:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:37 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 19:32:37 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47392901000 Leave Link 401 at Sat Feb 6 19:32:39 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26207686411 DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26207686411 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.52D-04 MaxDP=2.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26241076067 Delta-E= -0.000333896554 Rises=F Damp=F DIIS: error= 6.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26241076067 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 6.17D-03 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02 Coeff-Com: 0.470D+00 0.530D+00 Coeff-En: 0.343D+00 0.657D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=9.16D-04 MaxDP=1.87D-02 DE=-3.34D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25673953355 Delta-E= 0.005671227123 Rises=F Damp=F DIIS: error= 1.75D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26241076067 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 1.75D-02 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.64D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.772D+00 0.228D+00 Coeff: 0.000D+00 0.772D+00 0.228D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.13D-04 MaxDP=7.23D-03 DE= 5.67D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26279124433 Delta-E= -0.006051710784 Rises=F Damp=F DIIS: error= 4.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26279124433 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 4.31D-03 EMaxC= 1.00D-01 BMatC= 9.04D-04 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02 Coeff-Com: -0.518D-02 0.508D+00 0.746D-01 0.423D+00 Coeff-En: 0.000D+00 0.418D+00 0.000D+00 0.582D+00 Coeff: -0.496D-02 0.504D+00 0.714D-01 0.430D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=6.51D-03 DE=-6.05D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26334384010 Delta-E= -0.000552595770 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26334384010 IErMin= 5 ErrMin= 7.80D-05 ErrMax= 7.80D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 9.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-02 0.152D+00 0.106D-01 0.170D+00 0.671D+00 Coeff: -0.304D-02 0.152D+00 0.106D-01 0.170D+00 0.671D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=4.87D-04 DE=-5.53D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26334523837 Delta-E= -0.000001398269 Rises=F Damp=F DIIS: error= 9.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26334523837 IErMin= 5 ErrMin= 7.80D-05 ErrMax= 9.85D-05 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03 0.688D-02-0.840D-02 0.281D-01 0.346D+00 0.628D+00 Coeff: -0.786D-03 0.688D-02-0.840D-02 0.281D-01 0.346D+00 0.628D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=2.15D-04 DE=-1.40D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26334577559 Delta-E= -0.000000537217 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26334577559 IErMin= 7 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 5.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-03-0.167D-01-0.550D-02-0.150D-01-0.111D-01 0.165D+00 Coeff-Com: 0.883D+00 Coeff: 0.184D-03-0.167D-01-0.550D-02-0.150D-01-0.111D-01 0.165D+00 Coeff: 0.883D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=8.22D-05 DE=-5.37D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26334587487 Delta-E= -0.000000099285 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26334587487 IErMin= 8 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.334D-02 0.778D-03-0.627D-02-0.455D-01-0.421D-01 Coeff-Com: 0.151D+00 0.945D+00 Coeff: 0.112D-03-0.334D-02 0.778D-03-0.627D-02-0.455D-01-0.421D-01 Coeff: 0.151D+00 0.945D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.63D-05 DE=-9.93D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26334588432 Delta-E= -0.000000009451 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26334588432 IErMin= 9 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 5.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04 0.952D-03 0.982D-03-0.118D-03-0.153D-01-0.331D-01 Coeff-Com: -0.544D-01 0.315D+00 0.786D+00 Coeff: 0.154D-04 0.952D-03 0.982D-03-0.118D-03-0.153D-01-0.331D-01 Coeff: -0.544D-01 0.315D+00 0.786D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=6.94D-07 MaxDP=8.74D-06 DE=-9.45D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26334588558 Delta-E= -0.000000001259 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26334588558 IErMin= 9 ErrMin= 1.76D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.119D-02 0.210D-03 0.128D-02 0.882D-03-0.840D-02 Coeff-Com: -0.531D-01-0.242D-01 0.344D+00 0.738D+00 Coeff: -0.145D-04 0.119D-02 0.210D-03 0.128D-02 0.882D-03-0.840D-02 Coeff: -0.531D-01-0.242D-01 0.344D+00 0.738D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=5.23D-06 DE=-1.26D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26334588608 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26334588608 IErMin=11 ErrMin= 8.33D-07 ErrMax= 8.33D-07 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 3.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-05 0.238D-03-0.193D-03 0.531D-03 0.407D-02 0.448D-02 Coeff-Com: -0.717D-02-0.819D-01-0.534D-01 0.296D+00 0.837D+00 Coeff: -0.879D-05 0.238D-03-0.193D-03 0.531D-03 0.407D-02 0.448D-02 Coeff: -0.717D-02-0.819D-01-0.534D-01 0.296D+00 0.837D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=3.95D-06 DE=-5.02D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26334588622 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26334588622 IErMin=12 ErrMin= 7.03D-07 ErrMax= 7.03D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 4.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.908D-06-0.294D-03-0.935D-04-0.226D-03 0.154D-02 0.447D-02 Coeff-Com: 0.123D-01-0.252D-01-0.118D+00-0.109D+00 0.303D+00 0.932D+00 Coeff: 0.908D-06-0.294D-03-0.935D-04-0.226D-03 0.154D-02 0.447D-02 Coeff: 0.123D-01-0.252D-01-0.118D+00-0.109D+00 0.303D+00 0.932D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.61D-06 DE=-1.38D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26334588629 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26334588629 IErMin=13 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.198D-03 0.832D-05-0.233D-03-0.196D-03 0.121D-02 Coeff-Com: 0.739D-02 0.678D-02-0.435D-01-0.118D+00-0.460D-01 0.407D+00 Coeff-Com: 0.786D+00 Coeff: 0.227D-05-0.198D-03 0.832D-05-0.233D-03-0.196D-03 0.121D-02 Coeff: 0.739D-02 0.678D-02-0.435D-01-0.118D+00-0.460D-01 0.407D+00 Coeff: 0.786D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.86D-08 MaxDP=1.06D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26334588627 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26334588629 IErMin=14 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.77D-13 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-06 0.326D-04 0.132D-04 0.193D-04-0.352D-03-0.672D-03 Coeff-Com: -0.148D-02 0.625D-02 0.165D-01 0.176D-02-0.693D-01-0.123D+00 Coeff-Com: 0.154D+00 0.102D+01 Coeff: 0.106D-06 0.326D-04 0.132D-04 0.193D-04-0.352D-03-0.672D-03 Coeff: -0.148D-02 0.625D-02 0.165D-01 0.176D-02-0.693D-01-0.123D+00 Coeff: 0.154D+00 0.102D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=4.34D-07 DE= 1.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26334588629 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.78D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26334588629 IErMin=15 ErrMin= 6.78D-09 ErrMax= 6.78D-09 EMaxC= 1.00D-01 BMatC= 6.15D-15 BMatP= 6.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-07 0.151D-04 0.240D-05 0.127D-04-0.397D-04-0.187D-03 Coeff-Com: -0.607D-03 0.578D-03 0.500D-02 0.633D-02-0.103D-01-0.393D-01 Coeff-Com: -0.151D-01 0.166D+00 0.887D+00 Coeff: -0.838D-07 0.151D-04 0.240D-05 0.127D-04-0.397D-04-0.187D-03 Coeff: -0.607D-03 0.578D-03 0.500D-02 0.633D-02-0.103D-01-0.393D-01 Coeff: -0.151D-01 0.166D+00 0.887D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=4.08D-08 DE=-1.64D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26334589 A.U. after 15 cycles Convg = 0.3428D-08 -V/T = 2.0037 KE= 3.854135829447D+03 PE=-1.164926810400D+04 EE= 2.713794707214D+03 Leave Link 502 at Sat Feb 6 19:33:07 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 19:33:07 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 19:33:08 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 19:33:15 2010, MaxMem= 33554432 cpu: 7.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90728567D+00 5.63420563D-01-1.38807329D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001148754 0.010255845 -0.001078024 2 17 -0.000754639 -0.001241691 0.000187500 3 17 0.000129227 -0.001591824 -0.000761302 4 17 -0.001111338 -0.000153079 0.000222066 5 6 -0.001316568 -0.000580583 0.004654470 6 6 0.000911322 -0.003479071 -0.003486215 7 1 -0.000219886 -0.000620104 -0.000293275 8 17 -0.000986666 -0.000873782 -0.002291293 9 1 0.000314346 -0.000264406 -0.000270707 10 17 0.001885448 -0.001451306 0.003116780 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255845 RMS 0.002491283 Leave Link 716 at Sat Feb 6 19:33:15 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 0.005322038 RMS 0.001410214 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 = .14102D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.33D-03 DEPred=-1.30D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.0902D+00 4.6957D-01 Trust test= 1.02D+00 RLast= 1.57D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01041 0.01769 0.01986 0.02160 0.03706 Eigenvalues --- 0.04075 0.05265 0.06429 0.07776 0.10413 Eigenvalues --- 0.10864 0.11333 0.11519 0.12421 0.14717 Eigenvalues --- 0.19903 0.23408 0.24936 0.25973 0.29461 Eigenvalues --- 0.30754 0.37230 0.40561 0.447831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.26093301D-04 EMin= 1.04068969D-02 Quartic linear search produced a step of 0.03053. Iteration 1 RMS(Cart)= 0.03011291 RMS(Int)= 0.00056459 Iteration 2 RMS(Cart)= 0.00052519 RMS(Int)= 0.00019311 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33177 0.00123 0.00132 0.02674 0.02806 4.35982 R2 4.31477 -0.00023 -0.00066 -0.00367 -0.00433 4.31044 R3 4.32496 -0.00113 -0.00070 -0.01305 -0.01374 4.31122 R4 3.59808 -0.00195 0.00031 -0.01840 -0.01804 3.58004 R5 3.62565 -0.00532 0.00125 -0.07173 -0.07048 3.55517 R6 2.64755 0.00226 0.00160 0.01385 0.01540 2.66295 R7 3.52497 -0.00237 -0.00037 -0.00621 -0.00657 3.51840 R8 2.03357 -0.00045 0.00011 -0.00068 -0.00057 2.03300 R9 2.03352 -0.00021 -0.00054 -0.00365 -0.00419 2.02933 R10 3.52769 -0.00369 -0.00041 -0.01065 -0.01106 3.51663 A1 1.55916 -0.00221 -0.00038 -0.01885 -0.01925 1.53991 A2 1.54164 -0.00014 -0.00001 -0.00460 -0.00454 1.53710 A3 2.75616 -0.00093 -0.00024 -0.00829 -0.00856 2.74760 A4 2.77627 -0.00055 -0.00006 -0.00558 -0.00570 2.77057 A5 1.48652 0.00188 -0.00019 0.02622 0.02624 1.51276 A6 1.69076 0.00215 0.00056 0.00213 0.00228 1.69304 A7 1.69209 0.00059 0.00018 0.00710 0.00723 1.69932 A8 1.49004 -0.00023 0.00016 0.00889 0.00905 1.49909 A9 2.09449 0.00016 0.00026 0.01220 0.01202 2.10650 A10 1.97080 0.00058 0.00066 0.02362 0.02394 1.99473 A11 2.10839 -0.00033 -0.00066 -0.01481 -0.01536 2.09303 A12 2.11783 0.00069 0.00000 0.00230 0.00257 2.12040 A13 1.88731 0.00027 -0.00008 0.00177 0.00116 1.88847 A14 1.97095 -0.00028 0.00103 0.01625 0.01743 1.98838 A15 2.09685 -0.00058 0.00056 0.01026 0.01079 2.10765 A16 2.11540 0.00013 -0.00017 -0.00081 -0.00122 2.11418 A17 2.11356 -0.00086 -0.00034 -0.01496 -0.01548 2.09808 A18 1.89297 0.00081 -0.00024 -0.00839 -0.00912 1.88385 D1 1.11765 0.00135 0.00117 0.04204 0.04340 1.16105 D2 -1.14036 0.00014 0.00034 0.00101 0.00121 -1.13915 D3 2.44684 0.00074 -0.00023 0.06309 0.06286 2.50969 D4 0.18882 -0.00047 -0.00106 0.02207 0.02067 0.20949 D5 -0.67735 0.00087 0.00089 0.04223 0.04335 -0.63400 D6 -2.93536 -0.00034 0.00006 0.00121 0.00116 -2.93420 D7 -1.09029 0.00031 -0.00100 -0.01299 -0.01401 -1.10430 D8 1.17909 0.00066 0.00027 0.00273 0.00309 1.18218 D9 -2.94732 0.00135 -0.00137 0.04152 0.04015 -2.90717 D10 -0.67794 0.00170 -0.00010 0.05723 0.05725 -0.62069 D11 0.18267 -0.00026 -0.00053 0.00301 0.00234 0.18501 D12 2.45205 0.00009 0.00074 0.01872 0.01944 2.47149 D13 0.15773 -0.00057 -0.00052 -0.02165 -0.02199 0.13574 D14 -2.33648 -0.00100 0.00098 0.02479 0.02564 -2.31084 D15 2.63506 0.00062 -0.00191 -0.03982 -0.04152 2.59354 D16 0.14085 0.00019 -0.00040 0.00662 0.00610 0.14696 Item Value Threshold Converged? Maximum Force 0.005322 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.133114 0.001800 NO RMS Displacement 0.030082 0.001200 NO Predicted change in Energy=-4.733867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:15 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021850 0.347021 0.010271 2 17 0 -0.998380 -1.959894 -0.009520 3 17 0 -3.271619 0.250576 0.373779 4 17 0 1.218393 0.296624 -0.418152 5 6 0 -1.088296 2.089476 0.750858 6 6 0 -0.971918 2.106682 -0.653395 7 1 0 -0.045524 2.366033 -1.130616 8 17 0 0.306592 2.727397 1.806247 9 1 0 -2.016156 2.327009 1.240790 10 17 0 -2.360815 2.768874 -1.700052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307119 0.000000 3 Cl 2.280986 3.193855 0.000000 4 Cl 2.281398 3.189504 4.559548 0.000000 5 C 1.894475 4.121124 2.879348 3.146699 0.000000 6 C 1.881317 4.117319 3.128712 2.851160 1.409172 7 H 2.516197 4.569293 4.140779 2.527359 2.168824 8 Cl 3.264427 5.193329 4.581507 3.418770 1.861855 9 H 2.534399 4.580031 2.576717 4.163755 1.075816 10 Cl 3.253215 5.203401 3.387058 4.534977 2.843914 6 7 8 9 10 6 C 0.000000 7 H 1.073875 0.000000 8 Cl 2.840725 2.979889 0.000000 9 H 2.174147 3.083583 2.423884 0.000000 10 Cl 1.860920 2.418080 4.405783 2.993759 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7022446 0.6211398 0.4503718 Leave Link 202 at Sat Feb 6 19:33:15 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1215.9956167183 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 19:33:15 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:15 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 19:33:15 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. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47778230341 Leave Link 401 at Sat Feb 6 19:33:17 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26223232442 DIIS: error= 2.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26223232442 IErMin= 1 ErrMin= 2.65D-03 ErrMax= 2.65D-03 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.65D-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=8.61D-04 MaxDP=1.64D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26346697862 Delta-E= -0.001234654193 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26346697862 IErMin= 2 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: 0.440D-01 0.956D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.437D-01 0.956D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=8.86D-03 DE=-1.23D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26325922413 Delta-E= 0.000207754490 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26346697862 IErMin= 2 ErrMin= 6.48D-04 ErrMax= 2.06D-03 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 8.21D-05 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: 0.325D-03 0.697D+00 0.303D+00 Coeff-En: 0.000D+00 0.712D+00 0.288D+00 Coeff: 0.587D-04 0.709D+00 0.291D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=6.36D-03 DE= 2.08D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26347547750 Delta-E= -0.000216253373 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26347547750 IErMin= 2 ErrMin= 6.48D-04 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 8.21D-05 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.804D-02 0.524D+00 0.282D+00 0.202D+00 Coeff-En: 0.000D+00 0.424D+00 0.195D+00 0.381D+00 Coeff: -0.140D-02 0.441D+00 0.210D+00 0.350D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.98D-03 DE=-2.16D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26340571173 Delta-E= 0.000069765771 Rises=F Damp=F DIIS: error= 2.94D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26347547750 IErMin= 2 ErrMin= 6.48D-04 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 8.21D-05 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 Coeff-Com: -0.249D-02 0.790D-01-0.545D-01 0.534D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.572D+00 0.428D+00 Coeff: -0.388D-03 0.123D-01-0.849D-02 0.566D+00 0.430D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.38D-03 DE= 6.98D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26358305959 Delta-E= -0.000177347864 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26358305959 IErMin= 6 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 8.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.333D-03-0.786D-01 0.175D-01 0.229D+00 0.180D+00 0.652D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.332D-03-0.785D-01 0.175D-01 0.229D+00 0.179D+00 0.652D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=8.50D-04 DE=-1.77D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26359088395 Delta-E= -0.000007824361 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26359088395 IErMin= 7 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 6.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-03-0.422D-01 0.175D-01-0.101D-01-0.371D-03 0.238D+00 Coeff-Com: 0.797D+00 Coeff: 0.543D-03-0.422D-01 0.175D-01-0.101D-01-0.371D-03 0.238D+00 Coeff: 0.797D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=1.60D-04 DE=-7.82D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26359124301 Delta-E= -0.000000359053 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26359124301 IErMin= 8 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03 0.291D-02 0.286D-02-0.932D-01-0.696D-01-0.105D+00 Coeff-Com: 0.480D+00 0.783D+00 Coeff: 0.248D-03 0.291D-02 0.286D-02-0.932D-01-0.696D-01-0.105D+00 Coeff: 0.480D+00 0.783D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=1.35D-04 DE=-3.59D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26359137621 Delta-E= -0.000000133201 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26359137621 IErMin= 9 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-04 0.104D-01-0.283D-02-0.219D-01-0.238D-01-0.746D-01 Coeff-Com: -0.418D-01 0.135D+00 0.102D+01 Coeff: -0.837D-04 0.104D-01-0.283D-02-0.219D-01-0.238D-01-0.746D-01 Coeff: -0.418D-01 0.135D+00 0.102D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.85D-05 DE=-1.33D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26359140855 Delta-E= -0.000000032347 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26359140855 IErMin=10 ErrMin= 7.04D-06 ErrMax= 7.04D-06 EMaxC= 1.00D-01 BMatC= 2.32D-09 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.568D-03 0.133D-03 0.949D-02 0.876D-02 0.109D-01 Coeff-Com: -0.664D-01-0.118D+00 0.902D-01 0.106D+01 Coeff: -0.411D-04 0.568D-03 0.133D-03 0.949D-02 0.876D-02 0.109D-01 Coeff: -0.664D-01-0.118D+00 0.902D-01 0.106D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.43D-05 DE=-3.23D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26359141241 Delta-E= -0.000000003861 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26359141241 IErMin=11 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 2.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-05-0.119D-02 0.521D-03 0.674D-02 0.597D-02 0.148D-01 Coeff-Com: -0.220D-01-0.603D-01-0.972D-01 0.419D+00 0.733D+00 Coeff: -0.489D-05-0.119D-02 0.521D-03 0.674D-02 0.597D-02 0.148D-01 Coeff: -0.220D-01-0.603D-01-0.972D-01 0.419D+00 0.733D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=4.81D-06 DE=-3.86D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26359141273 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26359141273 IErMin=12 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-05-0.848D-03 0.209D-03 0.159D-02 0.906D-03 0.569D-02 Coeff-Com: 0.297D-02-0.245D-02-0.757D-01-0.317D-01 0.415D+00 0.684D+00 Coeff: 0.729D-05-0.848D-03 0.209D-03 0.159D-02 0.906D-03 0.569D-02 Coeff: 0.297D-02-0.245D-02-0.757D-01-0.317D-01 0.415D+00 0.684D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.35D-06 DE=-3.10D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26359141285 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26359141285 IErMin=13 ErrMin= 7.49D-08 ErrMax= 7.49D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05-0.246D-04-0.493D-04-0.425D-03-0.432D-03-0.682D-03 Coeff-Com: 0.265D-02 0.657D-02-0.317D-02-0.492D-01 0.434D-02 0.126D+00 Coeff-Com: 0.914D+00 Coeff: 0.171D-05-0.246D-04-0.493D-04-0.425D-03-0.432D-03-0.682D-03 Coeff: 0.265D-02 0.657D-02-0.317D-02-0.492D-01 0.434D-02 0.126D+00 Coeff: 0.914D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=4.29D-07 DE=-1.22D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26359141284 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26359141285 IErMin=13 ErrMin= 7.49D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 5.34D-13 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-08 0.939D-04-0.440D-04-0.408D-03-0.302D-03-0.999D-03 Coeff-Com: 0.841D-03 0.348D-02 0.774D-02-0.186D-01-0.525D-01-0.298D-01 Coeff-Com: 0.441D+00 0.649D+00 Coeff: -0.372D-08 0.939D-04-0.440D-04-0.408D-03-0.302D-03-0.999D-03 Coeff: 0.841D-03 0.348D-02 0.774D-02-0.186D-01-0.525D-01-0.298D-01 Coeff: 0.441D+00 0.649D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.84D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26359141286 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 9.60D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26359141286 IErMin=15 ErrMin= 9.60D-09 ErrMax= 9.60D-09 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 5.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-06 0.451D-04-0.982D-05-0.132D-03-0.876D-04-0.341D-03 Coeff-Com: -0.208D-04 0.797D-03 0.365D-02-0.202D-02-0.230D-01-0.265D-01 Coeff-Com: 0.776D-01 0.266D+00 0.705D+00 Coeff: -0.215D-06 0.451D-04-0.982D-05-0.132D-03-0.876D-04-0.341D-03 Coeff: -0.208D-04 0.797D-03 0.365D-02-0.202D-02-0.230D-01-0.265D-01 Coeff: 0.776D-01 0.266D+00 0.705D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=5.09D-08 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26359141 A.U. after 15 cycles Convg = 0.4433D-08 -V/T = 2.0037 KE= 3.854159174706D+03 PE=-1.165508123922D+04 EE= 2.716662856383D+03 Leave Link 502 at Sat Feb 6 19:33:44 2010, MaxMem= 33554432 cpu: 27.1 (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 19:33:45 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:45 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 19:33:51 2010, MaxMem= 33554432 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92137961D+00 5.65353082D-01 3.57289487D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000020956 -0.001435448 0.001467399 2 17 -0.000087367 -0.000266306 0.000196660 3 17 0.000703102 0.000634765 0.000509986 4 17 0.000187532 -0.000090262 -0.000034613 5 6 0.000155616 0.000667793 -0.000372072 6 6 -0.001111845 0.004131108 -0.000890473 7 1 0.001452126 -0.000560003 -0.000253910 8 17 -0.000718239 -0.001136897 -0.000809220 9 1 -0.000672758 -0.001512717 -0.000361562 10 17 0.000112789 -0.000432032 0.000547805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004131108 RMS 0.001057642 Leave Link 716 at Sat Feb 6 19:33:52 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 0.002889159 RMS 0.000842019 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 = .84202D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.46D-04 DEPred=-4.73D-04 R= 5.19D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.0902D+00 4.8618D-01 Trust test= 5.19D-01 RLast= 1.62D-01 DXMaxT set to 1.24D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.01785 0.02120 0.02560 0.03698 Eigenvalues --- 0.05084 0.05378 0.06262 0.07722 0.09447 Eigenvalues --- 0.10800 0.11354 0.11614 0.12327 0.15335 Eigenvalues --- 0.19910 0.23677 0.24954 0.25264 0.29553 Eigenvalues --- 0.30423 0.37087 0.38745 0.449551000.00000 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=-1.64357497D-04 EMin= 1.06706280D-02 Quartic linear search produced a step of -0.32019. Iteration 1 RMS(Cart)= 0.01526739 RMS(Int)= 0.00009983 Iteration 2 RMS(Cart)= 0.00011439 RMS(Int)= 0.00004235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35982 0.00026 -0.00898 0.01011 0.00113 4.36096 R2 4.31044 -0.00064 0.00139 -0.00527 -0.00389 4.30655 R3 4.31122 0.00019 0.00440 -0.00497 -0.00057 4.31065 R4 3.58004 -0.00184 0.00578 -0.02188 -0.01617 3.56387 R5 3.55517 0.00289 0.02257 0.01045 0.03306 3.58823 R6 2.66295 -0.00037 -0.00493 0.00329 -0.00161 2.66134 R7 3.51840 -0.00139 0.00210 -0.00870 -0.00659 3.51180 R8 2.03300 0.00008 0.00018 -0.00015 0.00004 2.03304 R9 2.02933 0.00123 0.00134 0.00094 0.00229 2.03162 R10 3.51663 -0.00055 0.00354 -0.00879 -0.00525 3.51138 A1 1.53991 0.00075 0.00616 -0.00820 -0.00203 1.53789 A2 1.53710 -0.00005 0.00145 -0.00008 0.00135 1.53845 A3 2.74760 -0.00039 0.00274 -0.00270 0.00010 2.74770 A4 2.77057 0.00062 0.00182 0.00047 0.00236 2.77293 A5 1.51276 -0.00132 -0.00840 0.00183 -0.00661 1.50615 A6 1.69304 -0.00063 -0.00073 0.00485 0.00421 1.69725 A7 1.69932 0.00041 -0.00231 0.00361 0.00131 1.70062 A8 1.49909 0.00024 -0.00290 0.00496 0.00208 1.50117 A9 2.10650 -0.00112 -0.00385 -0.00630 -0.01017 2.09634 A10 1.99473 -0.00117 -0.00766 -0.00735 -0.01500 1.97974 A11 2.09303 -0.00059 0.00492 -0.00589 -0.00097 2.09206 A12 2.12040 -0.00040 -0.00082 0.00221 0.00143 2.12183 A13 1.88847 0.00120 -0.00037 0.00591 0.00553 1.89400 A14 1.98838 0.00007 -0.00558 -0.00011 -0.00568 1.98270 A15 2.10765 0.00013 -0.00346 0.00001 -0.00349 2.10416 A16 2.11418 0.00075 0.00039 0.00611 0.00645 2.12063 A17 2.09808 -0.00017 0.00496 -0.00736 -0.00247 2.09561 A18 1.88385 0.00023 0.00292 0.00728 0.01030 1.89415 D1 1.16105 0.00008 -0.01389 0.01225 -0.00166 1.15939 D2 -1.13915 0.00081 -0.00039 0.01863 0.01821 -1.12094 D3 2.50969 -0.00093 -0.02013 -0.00352 -0.02360 2.48610 D4 0.20949 -0.00020 -0.00662 0.00286 -0.00373 0.20576 D5 -0.63400 -0.00055 -0.01388 0.00528 -0.00863 -0.64263 D6 -2.93420 0.00018 -0.00037 0.01166 0.01124 -2.92296 D7 -1.10430 -0.00007 0.00449 -0.00879 -0.00429 -1.10858 D8 1.18218 0.00053 -0.00099 0.00278 0.00172 1.18390 D9 -2.90717 -0.00099 -0.01286 0.00131 -0.01152 -2.91869 D10 -0.62069 -0.00039 -0.01833 0.01287 -0.00552 -0.62621 D11 0.18501 -0.00007 -0.00075 0.00398 0.00332 0.18833 D12 2.47149 0.00052 -0.00622 0.01555 0.00932 2.48081 D13 0.13574 0.00048 0.00704 0.00633 0.01333 0.14907 D14 -2.31084 -0.00094 -0.00821 -0.00618 -0.01434 -2.32518 D15 2.59354 0.00128 0.01330 0.01215 0.02542 2.61895 D16 0.14696 -0.00014 -0.00195 -0.00036 -0.00225 0.14471 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.047798 0.001800 NO RMS Displacement 0.015302 0.001200 NO Predicted change in Energy=-1.560411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:52 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 -1.020095 0.348748 0.009822 2 17 0 -1.000981 -1.958867 -0.000779 3 17 0 -3.263510 0.253387 0.399072 4 17 0 1.221703 0.295467 -0.408400 5 6 0 -1.091129 2.086385 0.739385 6 6 0 -0.969039 2.123571 -0.663142 7 1 0 -0.039112 2.376653 -1.139580 8 17 0 0.298251 2.707205 1.806031 9 1 0 -2.023042 2.306722 1.229704 10 17 0 -2.362619 2.780529 -1.701904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307718 0.000000 3 Cl 2.278930 3.189512 0.000000 4 Cl 2.281098 3.191943 4.557513 0.000000 5 C 1.885919 4.113396 2.862680 3.142291 0.000000 6 C 1.898811 4.135945 3.144915 2.864648 1.408322 7 H 2.529002 4.584626 4.156014 2.540790 2.172902 8 Cl 3.244491 5.169603 4.548285 3.401904 1.858367 9 H 2.515487 4.555649 2.538680 4.154143 1.075836 10 Cl 3.262812 5.216298 3.407662 4.549292 2.838735 6 7 8 9 10 6 C 0.000000 7 H 1.075085 0.000000 8 Cl 2.836100 2.983236 0.000000 9 H 2.174243 3.091015 2.425065 0.000000 10 Cl 1.858141 2.424461 4.403546 2.989002 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7030397 0.6209204 0.4516746 Leave Link 202 at Sat Feb 6 19:33:52 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.4395935852 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 19:33:52 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:52 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:33:52 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47501023503 Leave Link 401 at Sat Feb 6 19:33:54 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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26332044158 DIIS: error= 2.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26332044158 IErMin= 1 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 5.36D-04 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.15D-04 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26365052697 Delta-E= -0.000330085395 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26365052697 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 5.36D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.153D+00 0.847D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.151D+00 0.849D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=5.81D-03 DE=-3.30D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26293257013 Delta-E= 0.000717956849 Rises=F Damp=F DIIS: error= 6.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26365052697 IErMin= 2 ErrMin= 1.27D-03 ErrMax= 6.01D-03 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 8.25D-05 IDIUse=3 WtCom= 1.14D-01 WtEn= 8.86D-01 Coeff-Com: 0.151D-01 0.804D+00 0.181D+00 Coeff-En: 0.000D+00 0.863D+00 0.137D+00 Coeff: 0.172D-02 0.856D+00 0.142D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=2.93D-03 DE= 7.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26366103829 Delta-E= -0.000728468167 Rises=F Damp=F DIIS: error= 1.04D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26366103829 IErMin= 4 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 8.25D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.981D-02 0.524D+00 0.305D-01 0.455D+00 Coeff-En: 0.000D+00 0.465D+00 0.000D+00 0.535D+00 Coeff: -0.971D-02 0.524D+00 0.302D-01 0.456D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=1.73D-03 DE=-7.28D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26371191485 Delta-E= -0.000050876561 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26371191485 IErMin= 5 ErrMin= 5.77D-05 ErrMax= 5.77D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 6.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02-0.210D-01 0.506D-02 0.996D-02 0.101D+01 Coeff: -0.103D-02-0.210D-01 0.506D-02 0.996D-02 0.101D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.71D-04 DE=-5.09D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26371234013 Delta-E= -0.000000425282 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26371234013 IErMin= 5 ErrMin= 5.77D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-03-0.645D-01-0.103D-01-0.318D-01 0.440D+00 0.666D+00 Coeff: 0.542D-03-0.645D-01-0.103D-01-0.318D-01 0.440D+00 0.666D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=6.54D-05 DE=-4.25D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26371253692 Delta-E= -0.000000196783 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26371253692 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.181D-01-0.726D-02-0.826D-02-0.352D-01 0.193D+00 Coeff-Com: 0.876D+00 Coeff: 0.416D-03-0.181D-01-0.726D-02-0.826D-02-0.352D-01 0.193D+00 Coeff: 0.876D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=3.67D-05 DE=-1.97D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26371255917 Delta-E= -0.000000022257 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26371255917 IErMin= 8 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04 0.265D-02 0.126D-02-0.831D-03-0.768D-01-0.305D-01 Coeff-Com: 0.274D+00 0.831D+00 Coeff: 0.624D-04 0.265D-02 0.126D-02-0.831D-03-0.768D-01-0.305D-01 Coeff: 0.274D+00 0.831D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.47D-05 DE=-2.23D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26371256643 Delta-E= -0.000000007259 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26371256643 IErMin= 9 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 7.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.380D-02 0.159D-02 0.721D-03-0.406D-01-0.392D-01 Coeff-Com: 0.413D-01 0.479D+00 0.554D+00 Coeff: -0.158D-04 0.380D-02 0.159D-02 0.721D-03-0.406D-01-0.392D-01 Coeff: 0.413D-01 0.479D+00 0.554D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=5.51D-06 DE=-7.26D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26371256701 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26371256701 IErMin= 9 ErrMin= 1.19D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.744D-03-0.117D-03 0.103D-02 0.391D-02-0.337D-02 Coeff-Com: -0.558D-01-0.347D-01 0.185D+00 0.903D+00 Coeff: -0.205D-04 0.744D-03-0.117D-03 0.103D-02 0.391D-02-0.337D-02 Coeff: -0.558D-01-0.347D-01 0.185D+00 0.903D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.83D-06 DE=-5.78D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26371256725 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26371256725 IErMin=11 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-05-0.267D-03-0.307D-03 0.411D-03 0.896D-02 0.484D-02 Coeff-Com: -0.368D-01-0.964D-01 0.119D-01 0.471D+00 0.637D+00 Coeff: -0.794D-05-0.267D-03-0.307D-03 0.411D-03 0.896D-02 0.484D-02 Coeff: -0.368D-01-0.964D-01 0.119D-01 0.471D+00 0.637D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.74D-06 DE=-2.36D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26371256727 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26371256727 IErMin=12 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-05-0.441D-03-0.165D-04-0.332D-03 0.228D-02 0.337D-02 Coeff-Com: 0.745D-02-0.283D-01-0.721D-01-0.179D+00 0.347D+00 0.919D+00 Coeff: 0.452D-05-0.441D-03-0.165D-04-0.332D-03 0.228D-02 0.337D-02 Coeff: 0.745D-02-0.283D-01-0.721D-01-0.179D+00 0.347D+00 0.919D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=1.66D-06 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26371256731 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26371256731 IErMin=13 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 7.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.144D-04 0.513D-04-0.138D-03-0.134D-02-0.400D-03 Coeff-Com: 0.787D-02 0.140D-01-0.139D-01-0.113D+00-0.746D-01 0.163D+00 Coeff-Com: 0.102D+01 Coeff: 0.227D-05-0.144D-04 0.513D-04-0.138D-03-0.134D-02-0.400D-03 Coeff: 0.787D-02 0.140D-01-0.139D-01-0.113D+00-0.746D-01 0.163D+00 Coeff: 0.102D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=7.31D-07 DE=-3.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26371256731 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26371256731 IErMin=14 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 7.23D-14 BMatP= 3.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-06 0.925D-04 0.120D-04 0.323D-04-0.841D-03-0.735D-03 Coeff-Com: 0.547D-03 0.919D-02 0.107D-01 0.858D-02-0.930D-01-0.139D+00 Coeff-Com: 0.255D+00 0.950D+00 Coeff: -0.314D-06 0.925D-04 0.120D-04 0.323D-04-0.841D-03-0.735D-03 Coeff: 0.547D-03 0.919D-02 0.107D-01 0.858D-02-0.930D-01-0.139D+00 Coeff: 0.255D+00 0.950D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.58D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26371256730 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.54D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26371256731 IErMin=15 ErrMin= 3.54D-09 ErrMax= 3.54D-09 EMaxC= 1.00D-01 BMatC= 3.64D-15 BMatP= 7.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-06 0.228D-04 0.116D-05 0.116D-04-0.119D-03-0.155D-03 Coeff-Com: -0.250D-03 0.133D-02 0.343D-02 0.751D-02-0.147D-01-0.431D-01 Coeff-Com: -0.712D-02 0.225D+00 0.829D+00 Coeff: -0.174D-06 0.228D-04 0.116D-05 0.116D-04-0.119D-03-0.155D-03 Coeff: -0.250D-03 0.133D-02 0.343D-02 0.751D-02-0.147D-01-0.431D-01 Coeff: -0.712D-02 0.225D+00 0.829D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.21D-09 MaxDP=3.22D-08 DE= 5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26371257 A.U. after 15 cycles Convg = 0.2214D-08 -V/T = 2.0037 KE= 3.854166386248D+03 PE=-1.165600842874D+04 EE= 2.717138736345D+03 Leave Link 502 at Sat Feb 6 19:34:22 2010, MaxMem= 33554432 cpu: 28.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:22 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:34:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:34:30 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91358465D+00 5.80146202D-01-2.25005596D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000269468 -0.000229754 -0.001484549 2 17 0.000099769 -0.000066620 0.000167260 3 17 -0.000280114 0.000223187 0.000045735 4 17 -0.000038951 0.000166820 -0.000352064 5 6 0.000499909 0.001612468 0.000844591 6 6 -0.001232065 -0.000469932 0.000704971 7 1 0.000707080 -0.000522858 0.000186845 8 17 -0.000023636 -0.000094756 0.000164296 9 1 -0.000202466 -0.000089245 -0.000570292 10 17 0.000201007 -0.000529311 0.000293208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612468 RMS 0.000579653 Leave Link 716 at Sat Feb 6 19:34:30 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 0.001492392 RMS 0.000437973 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 = .43797D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.21D-04 DEPred=-1.56D-04 R= 7.76D-01 SS= 1.41D+00 RLast= 6.72D-02 DXNew= 2.0902D+00 2.0150D-01 Trust test= 7.76D-01 RLast= 6.72D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.01069 0.01986 0.02095 0.02662 0.03699 Eigenvalues --- 0.05177 0.05669 0.06353 0.07435 0.09548 Eigenvalues --- 0.10747 0.11341 0.11427 0.13174 0.17542 Eigenvalues --- 0.20339 0.23111 0.24548 0.25485 0.28432 Eigenvalues --- 0.30039 0.37044 0.40281 0.444921000.00000 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: 9 8 RFO step: Lambda=-2.37415535D-05. DIIS coeffs: 0.82397 0.17603 Iteration 1 RMS(Cart)= 0.00938157 RMS(Int)= 0.00004703 Iteration 2 RMS(Cart)= 0.00004251 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36096 0.00007 -0.00020 0.00130 0.00110 4.36206 R2 4.30655 0.00027 0.00068 -0.00018 0.00050 4.30706 R3 4.31065 0.00002 0.00010 0.00003 0.00013 4.31078 R4 3.56387 0.00135 0.00285 0.01579 0.01866 3.58253 R5 3.58823 -0.00149 -0.00582 0.00434 -0.00150 3.58673 R6 2.66134 -0.00032 0.00028 0.00070 0.00099 2.66233 R7 3.51180 0.00004 0.00116 -0.00427 -0.00311 3.50870 R8 2.03304 -0.00010 -0.00001 -0.00029 -0.00030 2.03274 R9 2.03162 0.00040 -0.00040 0.00032 -0.00009 2.03153 R10 3.51138 -0.00050 0.00092 -0.00494 -0.00401 3.50737 A1 1.53789 0.00027 0.00036 0.00066 0.00102 1.53890 A2 1.53845 0.00026 -0.00024 0.00106 0.00084 1.53929 A3 2.74770 -0.00030 -0.00002 -0.00062 -0.00063 2.74706 A4 2.77293 0.00038 -0.00042 0.00264 0.00223 2.77515 A5 1.50615 -0.00030 0.00116 -0.00349 -0.00233 1.50382 A6 1.69725 -0.00039 -0.00074 0.00063 -0.00011 1.69714 A7 1.70062 -0.00003 -0.00023 0.00442 0.00417 1.70480 A8 1.50117 -0.00024 -0.00037 -0.00449 -0.00484 1.49633 A9 2.09634 0.00027 0.00179 -0.00549 -0.00366 2.09267 A10 1.97974 0.00012 0.00264 -0.00701 -0.00436 1.97538 A11 2.09206 0.00042 0.00017 0.00304 0.00318 2.09523 A12 2.12183 -0.00004 -0.00025 -0.00166 -0.00197 2.11986 A13 1.89400 -0.00005 -0.00097 0.00751 0.00656 1.90056 A14 1.98270 -0.00059 0.00100 -0.00894 -0.00799 1.97471 A15 2.10416 -0.00062 0.00061 -0.00752 -0.00691 2.09725 A16 2.12063 -0.00026 -0.00114 0.00134 0.00025 2.12088 A17 2.09561 -0.00039 0.00043 -0.00153 -0.00106 2.09455 A18 1.89415 0.00067 -0.00181 0.00726 0.00540 1.89955 D1 1.15939 0.00005 0.00029 -0.00209 -0.00181 1.15758 D2 -1.12094 -0.00030 -0.00321 -0.00009 -0.00328 -1.12422 D3 2.48610 0.00022 0.00415 -0.00861 -0.00447 2.48162 D4 0.20576 -0.00012 0.00066 -0.00661 -0.00594 0.19983 D5 -0.64263 -0.00035 0.00152 -0.01558 -0.01408 -0.65671 D6 -2.92296 -0.00070 -0.00198 -0.01358 -0.01554 -2.93850 D7 -1.10858 0.00012 0.00075 0.00407 0.00481 -1.10377 D8 1.18390 -0.00018 -0.00030 -0.00307 -0.00335 1.18055 D9 -2.91869 0.00009 0.00203 -0.00156 0.00044 -2.91825 D10 -0.62621 -0.00020 0.00097 -0.00870 -0.00771 -0.63392 D11 0.18833 -0.00010 -0.00058 -0.00714 -0.00776 0.18057 D12 2.48081 -0.00040 -0.00164 -0.01428 -0.01591 2.46490 D13 0.14907 -0.00010 -0.00235 0.00017 -0.00218 0.14688 D14 -2.32518 -0.00038 0.00252 -0.01455 -0.01204 -2.33723 D15 2.61895 0.00045 -0.00447 0.01805 0.01358 2.63253 D16 0.14471 0.00017 0.00040 0.00333 0.00372 0.14842 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.041914 0.001800 NO RMS Displacement 0.009385 0.001200 NO Predicted change in Energy=-4.157795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.019295 0.348718 0.009930 2 17 0 -1.000220 -1.959482 -0.000278 3 17 0 -3.262911 0.255769 0.400169 4 17 0 1.218344 0.297304 -0.430580 5 6 0 -1.092868 2.095094 0.743950 6 6 0 -0.966214 2.124199 -0.658888 7 1 0 -0.033446 2.369019 -1.133985 8 17 0 0.294047 2.707893 1.815568 9 1 0 -2.028816 2.311974 1.227734 10 17 0 -2.358194 2.769309 -1.703411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.308301 0.000000 3 Cl 2.279197 3.191782 0.000000 4 Cl 2.281166 3.193785 4.557797 0.000000 5 C 1.895792 4.123354 2.865378 3.154880 0.000000 6 C 1.898017 4.136590 3.144432 2.856915 1.408844 7 H 2.522311 4.577757 4.153179 2.520666 2.173487 8 Cl 3.248215 5.172699 4.546232 3.422053 1.856723 9 H 2.521220 4.561947 2.536895 4.165687 1.075677 10 Cl 3.253836 5.206363 3.400212 4.530179 2.836404 6 7 8 9 10 6 C 0.000000 7 H 1.075039 0.000000 8 Cl 2.837585 2.986963 0.000000 9 H 2.173412 3.092324 2.428579 0.000000 10 Cl 1.856018 2.426712 4.406968 2.984837 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7023587 0.6197062 0.4530198 Leave Link 202 at Sat Feb 6 19:34:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.2459403044 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 19:34:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:30 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 19:34:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47323156314 Leave Link 401 at Sat Feb 6 19:34:32 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26362479141 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26362479141 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=3.67D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26373117729 Delta-E= -0.000106385887 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26373117729 IErMin= 2 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: 0.784D-01 0.922D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.780D-01 0.922D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.72D-03 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26362098211 Delta-E= 0.000110195180 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26373117729 IErMin= 2 ErrMin= 4.57D-04 ErrMax= 2.33D-03 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 1.26D-05 IDIUse=3 WtCom= 1.72D-01 WtEn= 8.28D-01 Coeff-Com: 0.614D-02 0.814D+00 0.180D+00 Coeff-En: 0.000D+00 0.864D+00 0.136D+00 Coeff: 0.105D-02 0.856D+00 0.143D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.08D-05 MaxDP=1.21D-03 DE= 1.10D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26373606314 Delta-E= -0.000115081026 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26373606314 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 6.26D-06 BMatP= 1.26D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: -0.861D-02 0.519D+00 0.727D-01 0.417D+00 Coeff-En: 0.000D+00 0.371D+00 0.000D+00 0.629D+00 Coeff: -0.859D-02 0.518D+00 0.726D-01 0.418D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=6.96D-04 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26374256814 Delta-E= -0.000006504999 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26374256814 IErMin= 5 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 6.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.389D-01 0.191D-01 0.611D-01 0.883D+00 Coeff: -0.189D-02 0.389D-01 0.191D-01 0.611D-01 0.883D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.79D-06 MaxDP=7.35D-05 DE=-6.50D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26374272209 Delta-E= -0.000000153947 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26374272209 IErMin= 6 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-03-0.611D-01-0.105D-01-0.188D-01 0.482D+00 0.608D+00 Coeff: 0.264D-03-0.611D-01-0.105D-01-0.188D-01 0.482D+00 0.608D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.75D-05 DE=-1.54D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26374279914 Delta-E= -0.000000077054 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26374279914 IErMin= 7 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 6.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.350D-01-0.133D-01-0.113D-01 0.708D-01 0.274D+00 Coeff-Com: 0.715D+00 Coeff: 0.463D-03-0.350D-01-0.133D-01-0.113D-01 0.708D-01 0.274D+00 Coeff: 0.715D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=3.60D-05 DE=-7.71D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26374281818 Delta-E= -0.000000019039 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26374281818 IErMin= 8 ErrMin= 4.33D-06 ErrMax= 4.33D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.351D-02-0.381D-02-0.269D-02-0.102D+00-0.244D-01 Coeff-Com: 0.418D+00 0.718D+00 Coeff: 0.227D-03-0.351D-02-0.381D-02-0.269D-02-0.102D+00-0.244D-01 Coeff: 0.418D+00 0.718D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=2.12D-05 DE=-1.90D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26374282350 Delta-E= -0.000000005324 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26374282350 IErMin= 9 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-04 0.754D-02 0.404D-02-0.101D-02-0.577D-01-0.728D-01 Coeff-Com: -0.282D-01 0.213D+00 0.935D+00 Coeff: -0.477D-04 0.754D-02 0.404D-02-0.101D-02-0.577D-01-0.728D-01 Coeff: -0.282D-01 0.213D+00 0.935D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.65D-07 MaxDP=1.34D-05 DE=-5.32D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26374282557 Delta-E= -0.000000002068 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26374282557 IErMin=10 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-04 0.475D-03-0.540D-03 0.182D-02 0.179D-01 0.105D-01 Coeff-Com: -0.643D-01-0.152D+00-0.137D-01 0.120D+01 Coeff: -0.349D-04 0.475D-03-0.540D-03 0.182D-02 0.179D-01 0.105D-01 Coeff: -0.643D-01-0.152D+00-0.137D-01 0.120D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=7.65D-06 DE=-2.07D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26374282590 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26374282590 IErMin=11 ErrMin= 4.35D-07 ErrMax= 4.35D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-05-0.122D-02-0.512D-03 0.854D-04 0.124D-01 0.135D-01 Coeff-Com: -0.674D-02-0.529D-01-0.159D+00 0.190D+00 0.100D+01 Coeff: 0.228D-05-0.122D-02-0.512D-03 0.854D-04 0.124D-01 0.135D-01 Coeff: -0.674D-02-0.529D-01-0.159D+00 0.190D+00 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.45D-06 DE=-3.29D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26374282594 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26374282594 IErMin=12 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-05-0.635D-03-0.674D-04-0.373D-03 0.275D-02 0.408D-02 Coeff-Com: 0.650D-02 0.289D-02-0.684D-01-0.103D+00 0.456D+00 0.701D+00 Coeff: 0.648D-05-0.635D-03-0.674D-04-0.373D-03 0.275D-02 0.408D-02 Coeff: 0.650D-02 0.289D-02-0.684D-01-0.103D+00 0.456D+00 0.701D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=5.60D-07 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26374282591 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26374282594 IErMin=13 ErrMin= 2.64D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.901D-04 0.589D-04-0.218D-03-0.959D-03-0.566D-03 Coeff-Com: 0.446D-02 0.117D-01-0.420D-02-0.866D-01 0.351D-01 0.355D+00 Coeff-Com: 0.686D+00 Coeff: 0.299D-05-0.901D-04 0.589D-04-0.218D-03-0.959D-03-0.566D-03 Coeff: 0.446D-02 0.117D-01-0.420D-02-0.866D-01 0.351D-01 0.355D+00 Coeff: 0.686D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.80D-07 DE= 3.64D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26374282595 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26374282595 IErMin=13 ErrMin= 2.64D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 5.66D-14 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-06 0.983D-04 0.183D-04 0.107D-04-0.806D-03-0.926D-03 Coeff-Com: 0.992D-04 0.286D-02 0.114D-01-0.593D-02-0.748D-01-0.181D-01 Coeff-Com: 0.195D+00 0.891D+00 Coeff: -0.315D-06 0.983D-04 0.183D-04 0.107D-04-0.806D-03-0.926D-03 Coeff: 0.992D-04 0.286D-02 0.114D-01-0.593D-02-0.748D-01-0.181D-01 Coeff: 0.195D+00 0.891D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=6.66D-08 DE=-4.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26374283 A.U. after 14 cycles Convg = 0.5459D-08 -V/T = 2.0037 KE= 3.854164916869D+03 PE=-1.165563787636D+04 EE= 2.716963276365D+03 Leave Link 502 at Sat Feb 6 19:34:58 2010, MaxMem= 33554432 cpu: 26.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:34:58 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 19:34:59 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 19:35:06 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91587222D+00 5.93145092D-01 1.27605492D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000388 0.001383956 -0.000181837 2 17 0.000098780 0.000201468 0.000194571 3 17 -0.000206225 0.000090701 0.000064145 4 17 0.000233205 -0.000062327 -0.000001931 5 6 0.000749351 -0.001005306 -0.001196980 6 6 -0.001101342 -0.000737350 0.001359415 7 1 0.000418713 0.000147251 0.000128785 8 17 -0.000026832 -0.000136200 -0.000032784 9 1 -0.000121470 0.000050990 -0.000165086 10 17 -0.000044569 0.000066817 -0.000168298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383956 RMS 0.000549929 Leave Link 716 at Sat Feb 6 19:35:07 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 0.001153836 RMS 0.000300146 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 = .30015D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.03D-05 DEPred=-4.16D-05 R= 7.28D-01 SS= 1.41D+00 RLast= 4.39D-02 DXNew= 2.0902D+00 1.3171D-01 Trust test= 7.28D-01 RLast= 4.39D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.01065 0.01833 0.02125 0.02993 0.03696 Eigenvalues --- 0.05090 0.06219 0.06875 0.07496 0.09458 Eigenvalues --- 0.11139 0.11289 0.12092 0.14071 0.17327 Eigenvalues --- 0.20829 0.22957 0.24513 0.25808 0.28927 Eigenvalues --- 0.30218 0.37345 0.41932 0.442481000.00000 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: 10 9 8 RFO step: Lambda=-8.78816276D-06. DIIS coeffs: 0.77364 0.20152 0.02484 Iteration 1 RMS(Cart)= 0.00262021 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36206 -0.00020 -0.00028 -0.00025 -0.00052 4.36153 R2 4.30706 0.00021 -0.00002 0.00224 0.00222 4.30928 R3 4.31078 0.00023 -0.00002 0.00250 0.00248 4.31326 R4 3.58253 -0.00115 -0.00382 -0.00410 -0.00793 3.57460 R5 3.58673 -0.00061 -0.00048 -0.00435 -0.00483 3.58190 R6 2.66233 -0.00105 -0.00018 -0.00188 -0.00207 2.66026 R7 3.50870 -0.00008 0.00087 -0.00079 0.00008 3.50878 R8 2.03274 0.00004 0.00007 -0.00008 -0.00001 2.03273 R9 2.03153 0.00034 -0.00004 0.00080 0.00076 2.03229 R10 3.50737 0.00015 0.00104 -0.00054 0.00050 3.50786 A1 1.53890 0.00006 -0.00018 0.00079 0.00061 1.53952 A2 1.53929 0.00000 -0.00022 -0.00086 -0.00109 1.53821 A3 2.74706 -0.00035 0.00014 -0.00223 -0.00209 2.74497 A4 2.77515 0.00047 -0.00056 0.00184 0.00127 2.77643 A5 1.50382 -0.00007 0.00069 -0.00126 -0.00057 1.50325 A6 1.69714 -0.00021 -0.00008 0.00049 0.00041 1.69755 A7 1.70480 -0.00001 -0.00098 0.00113 0.00015 1.70495 A8 1.49633 0.00019 0.00104 -0.00016 0.00088 1.49721 A9 2.09267 -0.00023 0.00108 -0.00178 -0.00070 2.09198 A10 1.97538 -0.00001 0.00136 -0.00072 0.00065 1.97602 A11 2.09523 0.00003 -0.00069 0.00184 0.00115 2.09638 A12 2.11986 -0.00021 0.00041 -0.00270 -0.00229 2.11757 A13 1.90056 0.00014 -0.00162 0.00208 0.00047 1.90103 A14 1.97471 -0.00010 0.00195 -0.00142 0.00053 1.97524 A15 2.09725 0.00021 0.00165 -0.00088 0.00077 2.09802 A16 2.12088 -0.00021 -0.00022 -0.00254 -0.00276 2.11812 A17 2.09455 0.00021 0.00030 0.00118 0.00149 2.09604 A18 1.89955 -0.00001 -0.00148 0.00227 0.00080 1.90035 D1 1.15758 -0.00024 0.00045 -0.00483 -0.00437 1.15320 D2 -1.12422 -0.00021 0.00029 -0.00539 -0.00510 -1.12932 D3 2.48162 0.00001 0.00160 -0.00434 -0.00274 2.47888 D4 0.19983 0.00004 0.00144 -0.00490 -0.00346 0.19637 D5 -0.65671 0.00006 0.00340 -0.00370 -0.00030 -0.65701 D6 -2.93850 0.00009 0.00324 -0.00426 -0.00102 -2.93953 D7 -1.10377 -0.00017 -0.00098 0.00025 -0.00073 -1.10450 D8 1.18055 -0.00008 0.00071 0.00126 0.00197 1.18253 D9 -2.91825 -0.00015 0.00019 -0.00480 -0.00461 -2.92286 D10 -0.63392 -0.00006 0.00188 -0.00379 -0.00191 -0.63583 D11 0.18057 -0.00006 0.00167 -0.00424 -0.00256 0.17801 D12 2.46490 0.00004 0.00337 -0.00323 0.00014 2.46504 D13 0.14688 -0.00003 0.00016 -0.00144 -0.00128 0.14560 D14 -2.33723 -0.00002 0.00308 -0.00386 -0.00077 -2.33800 D15 2.63253 -0.00004 -0.00370 0.00143 -0.00227 2.63026 D16 0.14842 -0.00003 -0.00078 -0.00098 -0.00177 0.14666 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.009527 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-1.090489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:07 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 -1.019723 0.350788 0.008792 2 17 0 -0.998557 -1.957129 0.002030 3 17 0 -3.263820 0.257729 0.403076 4 17 0 1.219466 0.298234 -0.430518 5 6 0 -1.092802 2.092804 0.742398 6 6 0 -0.967158 2.123792 -0.659391 7 1 0 -0.033253 2.370317 -1.132278 8 17 0 0.294056 2.702851 1.815731 9 1 0 -2.029127 2.310783 1.224945 10 17 0 -2.358655 2.769629 -1.704576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.308024 0.000000 3 Cl 2.280371 3.193407 0.000000 4 Cl 2.282481 3.192708 4.560304 0.000000 5 C 1.891597 4.118128 2.862858 3.153220 0.000000 6 C 1.895461 4.134293 3.144151 2.857685 1.407750 7 H 2.520646 4.576598 4.154143 2.520971 2.171191 8 Cl 3.243955 5.164859 4.542323 3.418216 1.856765 9 H 2.517838 4.557704 2.532778 4.164645 1.075672 10 Cl 3.252562 5.206209 3.401642 4.531441 2.836928 6 7 8 9 10 6 C 0.000000 7 H 1.075442 0.000000 8 Cl 2.837639 2.984705 0.000000 9 H 2.171052 3.089265 2.428975 0.000000 10 Cl 1.856282 2.427853 4.408389 2.983492 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7018207 0.6204987 0.4534868 Leave Link 202 at Sat Feb 6 19:35:07 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.5673352414 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 19:35:07 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:07 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 19:35:07 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. Leave Link 401 at Sat Feb 6 19:35:08 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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26374482844 DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26374482844 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.97D-05 MaxDP=2.98D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26374879656 Delta-E= -0.000003968121 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26374879656 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 9.45D-06 BMatP= 1.71D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: 0.372D+00 0.628D+00 Coeff-En: 0.218D+00 0.782D+00 Coeff: 0.372D+00 0.628D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=1.81D-03 DE=-3.97D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26370279926 Delta-E= 0.000045997298 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26374879656 IErMin= 1 ErrMin= 2.76D-04 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 9.74D-05 BMatP= 9.45D-06 IDIUse=3 WtCom= 2.02D-01 WtEn= 7.98D-01 Coeff-Com: 0.498D-01 0.731D+00 0.219D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: 0.100D-01 0.788D+00 0.202D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=7.52D-04 DE= 4.60D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26375161933 Delta-E= -0.000048820069 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26375161933 IErMin= 4 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 9.45D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.647D-02 0.512D+00 0.874D-01 0.407D+00 Coeff-En: 0.000D+00 0.392D+00 0.000D+00 0.608D+00 Coeff: -0.646D-02 0.511D+00 0.872D-01 0.408D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=6.22D-04 DE=-4.88D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26375486336 Delta-E= -0.000003244027 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26375486336 IErMin= 5 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 3.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.201D+00 0.223D-01 0.183D+00 0.598D+00 Coeff: -0.347D-02 0.201D+00 0.223D-01 0.183D+00 0.598D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=4.05D-05 DE=-3.24D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26375488705 Delta-E= -0.000000023691 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26375488705 IErMin= 6 ErrMin= 5.39D-06 ErrMax= 5.39D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03-0.190D-01-0.115D-01-0.246D-02 0.276D+00 0.758D+00 Coeff: -0.224D-03-0.190D-01-0.115D-01-0.246D-02 0.276D+00 0.758D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=1.28D-05 DE=-2.37D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26375488982 Delta-E= -0.000000002770 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26375488982 IErMin= 7 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-04-0.220D-01-0.597D-02-0.134D-01 0.101D+00 0.364D+00 Coeff-Com: 0.577D+00 Coeff: 0.995D-04-0.220D-01-0.597D-02-0.134D-01 0.101D+00 0.364D+00 Coeff: 0.577D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=5.08D-06 DE=-2.77D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26375489028 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26375489028 IErMin= 8 ErrMin= 7.17D-07 ErrMax= 7.17D-07 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-04-0.518D-02 0.355D-03-0.538D-02-0.136D-01-0.117D-01 Coeff-Com: 0.243D+00 0.792D+00 Coeff: 0.998D-04-0.518D-02 0.355D-03-0.538D-02-0.136D-01-0.117D-01 Coeff: 0.243D+00 0.792D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.26D-06 DE=-4.60D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26375489039 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26375489039 IErMin= 9 ErrMin= 4.65D-07 ErrMax= 4.65D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 5.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04 0.311D-02 0.130D-02 0.126D-02-0.292D-01-0.922D-01 Coeff-Com: -0.409D-01 0.314D+00 0.843D+00 Coeff: 0.120D-04 0.311D-02 0.130D-02 0.126D-02-0.292D-01-0.922D-01 Coeff: -0.409D-01 0.314D+00 0.843D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.87D-06 DE=-1.15D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26375489045 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26375489045 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04 0.266D-02 0.365D-03 0.210D-02-0.680D-02-0.299D-01 Coeff-Com: -0.829D-01-0.113D+00 0.324D+00 0.903D+00 Coeff: -0.236D-04 0.266D-02 0.365D-03 0.210D-02-0.680D-02-0.299D-01 Coeff: -0.829D-01-0.113D+00 0.324D+00 0.903D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=1.23D-06 DE=-5.82D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26375489047 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26375489047 IErMin=11 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.219D-03-0.151D-03 0.434D-03 0.525D-02 0.135D-01 Coeff-Com: -0.242D-01-0.138D+00-0.747D-01 0.383D+00 0.835D+00 Coeff: -0.120D-04 0.219D-03-0.151D-03 0.434D-03 0.525D-02 0.135D-01 Coeff: -0.242D-01-0.138D+00-0.747D-01 0.383D+00 0.835D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=5.27D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26375489049 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26375489049 IErMin=12 ErrMin= 2.09D-08 ErrMax= 2.09D-08 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 8.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.369D-03-0.703D-04-0.286D-03 0.163D-02 0.659D-02 Coeff-Com: 0.986D-02-0.378D-02-0.629D-01-0.970D-01 0.158D+00 0.988D+00 Coeff: 0.124D-05-0.369D-03-0.703D-04-0.286D-03 0.163D-02 0.659D-02 Coeff: 0.986D-02-0.378D-02-0.629D-01-0.970D-01 0.158D+00 0.988D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.67D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26375489047 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26375489049 IErMin=12 ErrMin= 2.09D-08 ErrMax= 2.64D-08 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 3.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-06-0.518D-04-0.110D-04-0.456D-04-0.237D-03-0.246D-03 Coeff-Com: 0.326D-02 0.912D-02-0.189D-02-0.433D-01-0.346D-01 0.148D+00 Coeff-Com: 0.920D+00 Coeff: 0.828D-06-0.518D-04-0.110D-04-0.456D-04-0.237D-03-0.246D-03 Coeff: 0.326D-02 0.912D-02-0.189D-02-0.433D-01-0.346D-01 0.148D+00 Coeff: 0.920D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=3.46D-08 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26375489 A.U. after 13 cycles Convg = 0.2386D-08 -V/T = 2.0037 KE= 3.854169267321D+03 PE=-1.165627452557D+04 EE= 2.717274168114D+03 Leave Link 502 at Sat Feb 6 19:35:32 2010, MaxMem= 33554432 cpu: 23.9 (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 19:35:32 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 19:35:32 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 19:35:41 2010, MaxMem= 33554432 cpu: 8.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91463593D+00 5.90298305D-01 8.64254153D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000037883 -0.000038779 -0.000303370 2 17 0.000020806 0.000102583 0.000186459 3 17 -0.000069369 -0.000019033 -0.000043711 4 17 0.000007912 -0.000006031 -0.000030298 5 6 0.000203589 -0.000088813 -0.000034338 6 6 -0.000278726 -0.000038147 0.000266799 7 1 0.000084154 0.000026317 -0.000040863 8 17 -0.000075037 -0.000024867 -0.000034681 9 1 -0.000001197 0.000057741 0.000072015 10 17 0.000069984 0.000029028 -0.000038013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303370 RMS 0.000112878 Leave Link 716 at Sat Feb 6 19:35:41 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 0.000383147 RMS 0.000096468 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 = .96468D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.21D-05 DEPred=-1.09D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.0902D+00 4.6736D-02 Trust test= 1.11D+00 RLast= 1.56D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.01023 0.01756 0.02388 0.02969 0.03689 Eigenvalues --- 0.05193 0.06252 0.06856 0.07529 0.09489 Eigenvalues --- 0.11103 0.11317 0.11417 0.13389 0.17302 Eigenvalues --- 0.20768 0.21999 0.24469 0.25417 0.29092 Eigenvalues --- 0.30225 0.37175 0.42119 0.441591000.00000 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: 11 10 9 8 RFO step: Lambda=-1.05406062D-06. DIIS coeffs: 1.12207 -0.11210 -0.02422 0.01425 Iteration 1 RMS(Cart)= 0.00277667 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36153 -0.00010 -0.00007 -0.00074 -0.00081 4.36073 R2 4.30928 0.00006 0.00033 0.00042 0.00075 4.31003 R3 4.31326 0.00002 0.00031 0.00015 0.00046 4.31372 R4 3.57460 -0.00003 -0.00055 -0.00100 -0.00155 3.57305 R5 3.58190 -0.00002 -0.00108 0.00078 -0.00030 3.58161 R6 2.66026 -0.00008 -0.00022 -0.00015 -0.00037 2.65989 R7 3.50878 -0.00009 0.00007 -0.00067 -0.00060 3.50818 R8 2.03273 0.00005 0.00000 0.00016 0.00016 2.03288 R9 2.03229 0.00010 0.00006 0.00037 0.00043 2.03272 R10 3.50786 -0.00002 0.00010 -0.00039 -0.00029 3.50757 A1 1.53952 -0.00009 0.00011 0.00017 0.00029 1.53981 A2 1.53821 0.00007 -0.00014 -0.00030 -0.00044 1.53777 A3 2.74497 -0.00036 -0.00026 -0.00203 -0.00229 2.74268 A4 2.77643 0.00038 0.00014 0.00202 0.00217 2.77859 A5 1.50325 0.00005 0.00000 0.00113 0.00114 1.50439 A6 1.69755 -0.00003 -0.00001 -0.00056 -0.00057 1.69698 A7 1.70495 0.00001 0.00004 0.00077 0.00081 1.70576 A8 1.49721 0.00002 0.00003 -0.00089 -0.00085 1.49636 A9 2.09198 -0.00005 0.00002 -0.00059 -0.00056 2.09141 A10 1.97602 0.00007 0.00025 -0.00020 0.00005 1.97607 A11 2.09638 0.00001 0.00019 0.00009 0.00029 2.09667 A12 2.11757 0.00001 -0.00032 0.00027 -0.00006 2.11750 A13 1.90103 -0.00004 0.00004 -0.00012 -0.00007 1.90096 A14 1.97524 -0.00006 0.00007 -0.00058 -0.00052 1.97472 A15 2.09802 0.00010 0.00008 0.00051 0.00059 2.09861 A16 2.11812 -0.00006 -0.00043 -0.00024 -0.00067 2.11745 A17 2.09604 0.00008 0.00021 0.00060 0.00082 2.09686 A18 1.90035 -0.00005 0.00000 0.00006 0.00006 1.90042 D1 1.15320 -0.00007 -0.00053 -0.00306 -0.00358 1.14963 D2 -1.12932 -0.00005 -0.00091 -0.00203 -0.00293 -1.13224 D3 2.47888 0.00006 -0.00004 0.00157 0.00153 2.48041 D4 0.19637 0.00009 -0.00043 0.00260 0.00217 0.19854 D5 -0.65701 -0.00002 -0.00005 -0.00272 -0.00277 -0.65978 D6 -2.93953 0.00001 -0.00044 -0.00169 -0.00213 -2.94165 D7 -1.10450 0.00002 0.00002 0.00259 0.00262 -1.10188 D8 1.18253 -0.00001 0.00018 0.00256 0.00276 1.18528 D9 -2.92286 0.00005 -0.00039 0.00202 0.00162 -2.92124 D10 -0.63583 0.00002 -0.00023 0.00199 0.00176 -0.63407 D11 0.17801 -0.00005 -0.00044 -0.00245 -0.00289 0.17512 D12 2.46504 -0.00008 -0.00027 -0.00248 -0.00276 2.46228 D13 0.14560 0.00000 -0.00037 0.00054 0.00017 0.14578 D14 -2.33800 0.00005 -0.00001 -0.00021 -0.00022 -2.33822 D15 2.63026 -0.00004 -0.00050 0.00093 0.00042 2.63068 D16 0.14666 0.00001 -0.00015 0.00017 0.00002 0.14668 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.010910 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-1.696100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:41 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 -1.019949 0.351194 0.009303 2 17 0 -0.996661 -1.956285 0.007803 3 17 0 -3.265270 0.257608 0.398755 4 17 0 1.218364 0.298690 -0.435704 5 6 0 -1.092746 2.092390 0.742763 6 6 0 -0.967452 2.124046 -0.658844 7 1 0 -0.032986 2.370296 -1.131286 8 17 0 0.294185 2.700904 1.816324 9 1 0 -2.028992 2.310425 1.225624 10 17 0 -2.358066 2.770531 -1.704529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307597 0.000000 3 Cl 2.280767 3.193862 0.000000 4 Cl 2.282724 3.191856 4.560809 0.000000 5 C 1.890774 4.115965 2.864372 3.153946 0.000000 6 C 1.895305 4.134534 3.143576 2.856485 1.407552 7 H 2.520280 4.576625 4.153569 2.518186 2.170802 8 Cl 3.242439 5.160082 4.544109 3.419996 1.856449 9 H 2.517179 4.555613 2.534986 4.165622 1.075755 10 Cl 3.252840 5.208483 3.400236 4.528881 2.837278 6 7 8 9 10 6 C 0.000000 7 H 1.075671 0.000000 8 Cl 2.837420 2.984082 0.000000 9 H 2.170904 3.089118 2.428693 0.000000 10 Cl 1.856127 2.427920 4.408593 2.984256 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7017089 0.6206374 0.4536350 Leave Link 202 at Sat Feb 6 19:35:41 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.6422276536 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 19:35:41 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:42 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 19:35:42 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. Leave Link 401 at Sat Feb 6 19:35:42 2010, MaxMem= 33554432 cpu: 0.4 (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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26375291348 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26375291348 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 9.94D-06 BMatP= 9.94D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=1.52D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26375745650 Delta-E= -0.000004543019 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26375745650 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 9.94D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.627D-01 0.937D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.626D-01 0.937D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=7.20D-04 DE=-4.54D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26374919096 Delta-E= 0.000008265541 Rises=F Damp=F DIIS: error= 6.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26375745650 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 6.35D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 6.34D-07 IDIUse=3 WtCom= 2.84D-01 WtEn= 7.16D-01 Coeff-Com: -0.666D-03 0.841D+00 0.159D+00 Coeff-En: 0.000D+00 0.891D+00 0.109D+00 Coeff: -0.189D-03 0.877D+00 0.123D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.35D-04 DE= 8.27D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26375745298 Delta-E= -0.000008262023 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26375745650 IErMin= 2 ErrMin= 1.10D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 6.34D-07 IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 Coeff-Com: -0.663D-02 0.532D+00 0.393D-02 0.470D+00 Coeff-En: 0.000D+00 0.501D+00 0.000D+00 0.499D+00 Coeff: -0.316D-02 0.516D+00 0.187D-02 0.485D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=2.42D-04 DE=-8.26D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26375794318 Delta-E= -0.000000490198 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26375794318 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.226D-01 0.208D-02 0.953D-01 0.881D+00 Coeff: -0.103D-02 0.226D-01 0.208D-02 0.953D-01 0.881D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.09D-05 DE=-4.90D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26375794957 Delta-E= -0.000000006397 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26375794957 IErMin= 6 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 9.18D-10 BMatP= 7.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.574D-01 0.489D-03-0.358D-02 0.553D+00 0.507D+00 Coeff: 0.248D-03-0.574D-01 0.489D-03-0.358D-02 0.553D+00 0.507D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=9.62D-06 DE=-6.40D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26375795111 Delta-E= -0.000000001537 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26375795111 IErMin= 7 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 9.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.231D-01-0.434D-03-0.118D-01 0.934D-01 0.177D+00 Coeff-Com: 0.764D+00 Coeff: 0.196D-03-0.231D-01-0.434D-03-0.118D-01 0.934D-01 0.177D+00 Coeff: 0.764D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=4.58D-06 DE=-1.54D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26375795140 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26375795140 IErMin= 8 ErrMin= 8.71D-07 ErrMax= 8.71D-07 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 5.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04 0.131D-01-0.180D-03-0.466D-02-0.189D+00-0.120D+00 Coeff-Com: 0.417D+00 0.884D+00 Coeff: -0.110D-04 0.131D-01-0.180D-03-0.466D-02-0.189D+00-0.120D+00 Coeff: 0.417D+00 0.884D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=4.91D-06 DE=-2.86D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26375795156 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26375795156 IErMin= 9 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.101D-01 0.178D-03 0.143D-02-0.820D-01-0.807D-01 Coeff-Com: -0.838D-01 0.256D+00 0.979D+00 Coeff: -0.550D-04 0.101D-01 0.178D-03 0.143D-02-0.820D-01-0.807D-01 Coeff: -0.838D-01 0.256D+00 0.979D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.72D-06 DE=-1.65D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26375795161 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26375795161 IErMin=10 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D-01 BMatC= 7.15D-13 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-04 0.228D-02 0.441D-04 0.147D-02-0.575D-02-0.160D-01 Coeff-Com: -0.103D+00-0.226D-01 0.424D+00 0.719D+00 Coeff: -0.197D-04 0.228D-02 0.441D-04 0.147D-02-0.575D-02-0.160D-01 Coeff: -0.103D+00-0.226D-01 0.424D+00 0.719D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=6.47D-07 DE=-5.28D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26375795160 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -3868.26375795161 IErMin=11 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 7.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-06-0.749D-03-0.590D-04 0.495D-03 0.117D-01 0.614D-02 Coeff-Com: -0.308D-01-0.543D-01 0.210D-01 0.328D+00 0.719D+00 Coeff: 0.987D-06-0.749D-03-0.590D-04 0.495D-03 0.117D-01 0.614D-02 Coeff: -0.308D-01-0.543D-01 0.210D-01 0.328D+00 0.719D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.63D-07 DE= 1.73D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26375795161 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -3868.26375795161 IErMin=12 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 1.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-05-0.603D-03-0.159D-04 0.654D-04 0.621D-02 0.435D-02 Coeff-Com: -0.448D-02-0.236D-01-0.279D-01 0.766D-01 0.308D+00 0.661D+00 Coeff: 0.258D-05-0.603D-03-0.159D-04 0.654D-04 0.621D-02 0.435D-02 Coeff: -0.448D-02-0.236D-01-0.279D-01 0.766D-01 0.308D+00 0.661D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.26D-09 MaxDP=3.79D-08 DE=-1.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26375795 A.U. after 12 cycles Convg = 0.2257D-08 -V/T = 2.0037 KE= 3.854170460003D+03 PE=-1.165642468408D+04 EE= 2.717348238474D+03 Leave Link 502 at Sat Feb 6 19:36:05 2010, MaxMem= 33554432 cpu: 23.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:36:05 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:05 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 19:36:13 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91505906D+00 5.89812796D-01 1.13782717D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000002426 -0.000233995 -0.000430117 2 17 -0.000002068 0.000027555 0.000245150 3 17 0.000054557 0.000015808 -0.000044999 4 17 0.000032625 -0.000021337 -0.000013411 5 6 -0.000063422 -0.000015789 0.000160850 6 6 -0.000025086 0.000114451 0.000039858 7 1 -0.000096106 0.000008510 -0.000007068 8 17 0.000022180 0.000011918 0.000012558 9 1 0.000021386 0.000040987 0.000045899 10 17 0.000058361 0.000051891 -0.000008721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430117 RMS 0.000111595 Leave Link 716 at Sat Feb 6 19:36:13 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 0.000511307 RMS 0.000119339 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 = .11934D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -3.06D-06 DEPred=-1.70D-06 R= 1.80D+00 SS= 1.41D+00 RLast= 9.86D-03 DXNew= 2.0902D+00 2.9565D-02 Trust test= 1.80D+00 RLast= 9.86D-03 DXMaxT set to 1.24D+00 Eigenvalues --- 0.00312 0.01406 0.02105 0.03004 0.03667 Eigenvalues --- 0.05225 0.05533 0.06964 0.07580 0.08388 Eigenvalues --- 0.09564 0.11197 0.11533 0.12945 0.16894 Eigenvalues --- 0.19809 0.22609 0.24695 0.25724 0.29954 Eigenvalues --- 0.33099 0.38160 0.43532 0.625011000.00000 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: 12 11 10 9 8 RFO step: Lambda=-2.89252809D-06. DIIS coeffs: 2.95796 -1.38898 -0.48364 -0.11949 0.03415 Iteration 1 RMS(Cart)= 0.01933362 RMS(Int)= 0.00034943 Iteration 2 RMS(Cart)= 0.00028185 RMS(Int)= 0.00022793 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00022793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36073 -0.00003 -0.00182 -0.00211 -0.00393 4.35679 R2 4.31003 -0.00006 0.00290 0.00033 0.00324 4.31326 R3 4.31372 0.00004 0.00234 0.00159 0.00394 4.31766 R4 3.57305 0.00009 -0.00541 -0.00404 -0.00945 3.56360 R5 3.58161 0.00015 -0.00458 0.00341 -0.00118 3.58043 R6 2.65989 0.00005 -0.00177 -0.00026 -0.00203 2.65786 R7 3.50818 0.00003 -0.00116 -0.00289 -0.00405 3.50413 R8 2.03288 0.00001 0.00028 0.00059 0.00087 2.03375 R9 2.03272 -0.00008 0.00119 0.00104 0.00223 2.03496 R10 3.50757 -0.00002 -0.00045 -0.00234 -0.00279 3.50478 A1 1.53981 -0.00007 0.00108 0.00089 0.00217 1.54197 A2 1.53777 0.00007 -0.00145 -0.00142 -0.00264 1.53513 A3 2.74268 -0.00050 -0.00573 -0.01265 -0.01836 2.72432 A4 2.77859 0.00051 0.00507 0.01251 0.01739 2.79598 A5 1.50439 -0.00003 0.00194 0.00467 0.00687 1.51126 A6 1.69698 -0.00007 -0.00105 -0.00302 -0.00419 1.69279 A7 1.70576 0.00006 0.00199 0.00398 0.00589 1.71165 A8 1.49636 0.00007 -0.00165 -0.00329 -0.00465 1.49171 A9 2.09141 -0.00006 -0.00146 -0.00314 -0.00454 2.08687 A10 1.97607 0.00006 0.00061 -0.00038 0.00015 1.97623 A11 2.09667 0.00001 0.00152 0.00033 0.00233 2.09900 A12 2.11750 -0.00001 -0.00165 0.00025 -0.00188 2.11562 A13 1.90096 -0.00002 0.00050 0.00032 0.00083 1.90179 A14 1.97472 -0.00003 -0.00121 -0.00234 -0.00363 1.97109 A15 2.09861 0.00011 0.00112 0.00302 0.00419 2.10280 A16 2.11745 0.00000 -0.00308 -0.00151 -0.00505 2.11240 A17 2.09686 0.00004 0.00245 0.00215 0.00503 2.10189 A18 1.90042 -0.00006 0.00069 0.00033 0.00103 1.90145 D1 1.14963 -0.00003 -0.00959 -0.01457 -0.02362 1.12601 D2 -1.13224 -0.00001 -0.00953 -0.01131 -0.02028 -1.15253 D3 2.48041 0.00004 0.00185 0.00747 0.00922 2.48963 D4 0.19854 0.00006 0.00190 0.01073 0.01256 0.21110 D5 -0.65978 0.00000 -0.00651 -0.01157 -0.01810 -0.67789 D6 -2.94165 0.00002 -0.00646 -0.00831 -0.01477 -2.95642 D7 -1.10188 0.00003 0.00528 0.01279 0.01855 -1.08333 D8 1.18528 0.00002 0.00618 0.01389 0.02052 1.20581 D9 -2.92124 0.00003 0.00099 0.00848 0.00948 -2.91175 D10 -0.63407 0.00002 0.00188 0.00958 0.01146 -0.62262 D11 0.17512 -0.00002 -0.00789 -0.01147 -0.01940 0.15572 D12 2.46228 -0.00003 -0.00699 -0.01037 -0.01743 2.44485 D13 0.14578 -0.00001 -0.00103 0.00123 0.00013 0.14590 D14 -2.33822 0.00006 -0.00142 -0.00059 -0.00205 -2.34027 D15 2.63068 -0.00005 -0.00018 0.00292 0.00265 2.63333 D16 0.14668 0.00002 -0.00056 0.00110 0.00048 0.14716 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.079412 0.001800 NO RMS Displacement 0.019314 0.001200 NO Predicted change in Energy=-1.333155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021300 0.353797 0.010964 2 17 0 -0.983593 -1.951084 0.049826 3 17 0 -3.273370 0.257203 0.369527 4 17 0 1.211523 0.300709 -0.470739 5 6 0 -1.092618 2.089453 0.744827 6 6 0 -0.969820 2.126538 -0.655790 7 1 0 -0.031793 2.371511 -1.124517 8 17 0 0.294949 2.685748 1.820717 9 1 0 -2.028883 2.307615 1.228615 10 17 0 -2.354669 2.778308 -1.703221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305517 0.000000 3 Cl 2.282481 3.197158 0.000000 4 Cl 2.284809 3.187490 4.563135 0.000000 5 C 1.885774 4.101323 2.872920 3.160106 0.000000 6 C 1.894682 4.138246 3.138794 2.850641 1.406478 7 H 2.517858 4.579282 4.148529 2.502295 2.167799 8 Cl 3.231983 5.125518 4.553755 3.432098 1.854306 9 H 2.513027 4.540780 2.547738 4.173213 1.076215 10 Cl 3.254928 5.226870 3.390615 4.513893 2.839055 6 7 8 9 10 6 C 0.000000 7 H 1.076853 0.000000 8 Cl 2.836450 2.979918 0.000000 9 H 2.169190 3.087019 2.427708 0.000000 10 Cl 1.854649 2.428196 4.409896 2.987198 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7011313 0.6213648 0.4545971 Leave Link 202 at Sat Feb 6 19:36:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.0929324454 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 19:36:13 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:14 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 19:36:14 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= -3868.47372756331 Leave Link 401 at Sat Feb 6 19:36:15 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. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26353996118 DIIS: error= 1.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26353996118 IErMin= 1 ErrMin= 1.66D-03 ErrMax= 1.66D-03 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 GapD= 0.116 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.35D-04 MaxDP=9.49D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26375298868 Delta-E= -0.000213027498 Rises=F Damp=F DIIS: error= 7.28D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26375298868 IErMin= 2 ErrMin= 7.28D-04 ErrMax= 7.28D-04 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.28D-03 Coeff-Com: 0.564D-01 0.944D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.559D-01 0.944D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=4.64D-03 DE=-2.13D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26339211075 Delta-E= 0.000360877927 Rises=F Damp=F DIIS: error= 4.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26375298868 IErMin= 2 ErrMin= 7.28D-04 ErrMax= 4.17D-03 EMaxC= 1.00D-01 BMatC= 7.10D-04 BMatP= 2.69D-05 IDIUse=3 WtCom= 1.34D-01 WtEn= 8.66D-01 Coeff-Com: -0.269D-02 0.844D+00 0.158D+00 Coeff-En: 0.000D+00 0.894D+00 0.106D+00 Coeff: -0.361D-03 0.887D+00 0.113D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.04D-03 DE= 3.61D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26374171700 Delta-E= -0.000349606253 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26375298868 IErMin= 2 ErrMin= 7.28D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 5.39D-05 BMatP= 2.69D-05 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: -0.669D-02 0.533D+00-0.391D-01 0.513D+00 Coeff-En: 0.000D+00 0.576D+00 0.000D+00 0.424D+00 Coeff: -0.156D-02 0.566D+00-0.912D-02 0.445D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.63D-03 DE=-3.50D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26377307274 Delta-E= -0.000031355739 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26377307274 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.775D-03-0.415D-02 0.812D-01-0.158D+00 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.960D-02 0.990D+00 Coeff: -0.774D-03-0.414D-02 0.810D-01-0.158D+00 0.108D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=9.46D-06 MaxDP=1.64D-04 DE=-3.14D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26377374657 Delta-E= -0.000000673825 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26377374657 IErMin= 6 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.629D-01 0.537D-01-0.155D+00 0.673D+00 0.491D+00 Coeff: 0.282D-03-0.629D-01 0.537D-01-0.155D+00 0.673D+00 0.491D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=6.60D-05 DE=-6.74D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26377381353 Delta-E= -0.000000066969 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26377381353 IErMin= 7 ErrMin= 9.26D-06 ErrMax= 9.26D-06 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.188D-01 0.379D-02-0.236D-01 0.517D-01 0.148D+00 Coeff-Com: 0.839D+00 Coeff: 0.183D-03-0.188D-01 0.379D-02-0.236D-01 0.517D-01 0.148D+00 Coeff: 0.839D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.51D-05 DE=-6.70D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26377382756 Delta-E= -0.000000014022 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26377382756 IErMin= 8 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.148D-01-0.180D-01 0.466D-01-0.231D+00-0.105D+00 Coeff-Com: 0.454D+00 0.839D+00 Coeff: -0.173D-04 0.148D-01-0.180D-01 0.466D-01-0.231D+00-0.105D+00 Coeff: 0.454D+00 0.839D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=3.17D-05 DE=-1.40D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26377383464 Delta-E= -0.000000007083 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26377383464 IErMin= 9 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.107D-01-0.698D-02 0.225D-01-0.971D-01-0.783D-01 Coeff-Com: -0.852D-01 0.284D+00 0.950D+00 Coeff: -0.575D-04 0.107D-01-0.698D-02 0.225D-01-0.971D-01-0.783D-01 Coeff: -0.852D-01 0.284D+00 0.950D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=8.59D-07 MaxDP=1.84D-05 DE=-7.08D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26377383616 Delta-E= -0.000000001519 Rises=F Damp=F DIIS: error= 6.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26377383616 IErMin=10 ErrMin= 6.65D-07 ErrMax= 6.65D-07 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-04 0.183D-02-0.221D-03 0.202D-02-0.303D-02-0.146D-01 Coeff-Com: -0.996D-01-0.895D-02 0.368D+00 0.755D+00 Coeff: -0.166D-04 0.183D-02-0.221D-03 0.202D-02-0.303D-02-0.146D-01 Coeff: -0.996D-01-0.895D-02 0.368D+00 0.755D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=4.17D-06 DE=-1.52D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26377383624 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26377383624 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 9.57D-12 BMatP= 4.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05-0.918D-03 0.941D-03-0.259D-02 0.146D-01 0.568D-02 Coeff-Com: -0.300D-01-0.536D-01 0.734D-02 0.371D+00 0.687D+00 Coeff: 0.162D-05-0.918D-03 0.941D-03-0.259D-02 0.146D-01 0.568D-02 Coeff: -0.300D-01-0.536D-01 0.734D-02 0.371D+00 0.687D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=7.09D-08 MaxDP=1.09D-06 DE=-8.37D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26377383628 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26377383628 IErMin=12 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 9.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-05-0.595D-03 0.469D-03-0.137D-02 0.666D-02 0.363D-02 Coeff-Com: -0.301D-02-0.227D-01-0.288D-01 0.789D-01 0.271D+00 0.696D+00 Coeff: 0.243D-05-0.595D-03 0.469D-03-0.137D-02 0.666D-02 0.363D-02 Coeff: -0.301D-02-0.227D-01-0.288D-01 0.789D-01 0.271D+00 0.696D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=2.49D-07 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26377383628 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26377383628 IErMin=13 ErrMin= 6.79D-08 ErrMax= 6.79D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-06-0.111D-03 0.568D-04-0.169D-03 0.456D-03 0.607D-03 Coeff-Com: 0.410D-02-0.164D-02-0.148D-01-0.250D-01 0.175D-01 0.308D+00 Coeff-Com: 0.711D+00 Coeff: 0.813D-06-0.111D-03 0.568D-04-0.169D-03 0.456D-03 0.607D-03 Coeff: 0.410D-02-0.164D-02-0.148D-01-0.250D-01 0.175D-01 0.308D+00 Coeff: 0.711D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=1.03D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26377384 A.U. after 13 cycles Convg = 0.8118D-08 -V/T = 2.0037 KE= 3.854178131536D+03 PE=-1.165732877611D+04 EE= 2.717793938291D+03 Leave Link 502 at Sat Feb 6 19:36:40 2010, MaxMem= 33554432 cpu: 24.4 (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 19:36:40 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 19:36:40 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 19:36:47 2010, MaxMem= 33554432 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91443766D+00 5.89699380D-01 2.68751184D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000179206 -0.001450163 -0.001133033 2 17 -0.000130473 -0.000333532 0.000607133 3 17 0.000700456 0.000148560 -0.000072465 4 17 0.000034209 -0.000065648 0.000059559 5 6 -0.001756507 0.000343830 0.001133191 6 6 0.001703398 0.000979021 -0.001076477 7 1 -0.001060717 -0.000083232 0.000037526 8 17 0.000581676 0.000272820 0.000292584 9 1 0.000194517 -0.000049345 0.000054655 10 17 -0.000087354 0.000237687 0.000097327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756507 RMS 0.000723370 Leave Link 716 at Sat Feb 6 19:36:48 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 0.001265270 RMS 0.000448551 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 = .44855D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.59D-05 DEPred=-1.33D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 6.70D-02 DXNew= 2.0902D+00 2.0096D-01 Trust test= 1.19D+00 RLast= 6.70D-02 DXMaxT set to 1.24D+00 Eigenvalues --- 0.00083 0.01351 0.02242 0.02999 0.03649 Eigenvalues --- 0.05237 0.05509 0.07015 0.07436 0.08357 Eigenvalues --- 0.09546 0.11208 0.11563 0.13092 0.16992 Eigenvalues --- 0.19118 0.22512 0.25110 0.26403 0.29750 Eigenvalues --- 0.34557 0.38598 0.43349 0.875441000.00000 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: 13 12 11 10 9 RFO step: Lambda=-1.30670730D-05. DIIS coeffs: -0.40114 3.10594 0.00000 -1.34998 -0.35482 Iteration 1 RMS(Cart)= 0.01181418 RMS(Int)= 0.00010779 Iteration 2 RMS(Cart)= 0.00010267 RMS(Int)= 0.00002492 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35679 0.00034 0.00363 -0.00532 -0.00169 4.35510 R2 4.31326 -0.00071 0.00070 0.00396 0.00466 4.31793 R3 4.31766 0.00002 -0.00045 0.00397 0.00352 4.32118 R4 3.56360 0.00077 0.00369 -0.00946 -0.00577 3.55783 R5 3.58043 0.00113 -0.00762 0.00914 0.00152 3.58195 R6 2.65786 0.00087 -0.00097 0.00031 -0.00066 2.65720 R7 3.50413 0.00069 0.00369 -0.00831 -0.00462 3.49951 R8 2.03375 -0.00015 -0.00107 0.00173 0.00066 2.03441 R9 2.03496 -0.00096 -0.00112 0.00266 0.00154 2.03650 R10 3.50478 0.00009 0.00284 -0.00580 -0.00296 3.50182 A1 1.54197 -0.00004 -0.00113 0.00265 0.00139 1.54336 A2 1.53513 0.00016 0.00140 -0.00396 -0.00259 1.53255 A3 2.72432 -0.00127 0.01802 -0.02842 -0.01040 2.71392 A4 2.79598 0.00122 -0.01772 0.02744 0.00970 2.80568 A5 1.51126 -0.00040 -0.00947 0.01341 0.00387 1.51513 A6 1.69279 -0.00024 0.00555 -0.00631 -0.00080 1.69198 A7 1.71165 0.00031 -0.00513 0.00992 0.00479 1.71644 A8 1.49171 0.00023 0.00485 -0.00770 -0.00286 1.48884 A9 2.08687 -0.00008 0.00292 -0.00710 -0.00417 2.08270 A10 1.97623 0.00004 -0.00057 0.00041 -0.00017 1.97605 A11 2.09900 -0.00007 0.00032 0.00166 0.00196 2.10096 A12 2.11562 0.00000 -0.00208 -0.00065 -0.00272 2.11290 A13 1.90179 0.00003 0.00185 -0.00008 0.00176 1.90354 A14 1.97109 0.00015 0.00227 -0.00465 -0.00241 1.96868 A15 2.10280 0.00018 -0.00601 0.00722 0.00121 2.10401 A16 2.11240 0.00034 0.00132 -0.00650 -0.00517 2.10723 A17 2.10189 -0.00023 -0.00349 0.00753 0.00403 2.10592 A18 1.90145 -0.00020 0.00195 0.00065 0.00259 1.90403 D1 1.12601 0.00032 0.01890 -0.03504 -0.01617 1.10984 D2 -1.15253 0.00031 0.01358 -0.02790 -0.01435 -1.16687 D3 2.48963 -0.00005 -0.01658 0.01794 0.00138 2.49101 D4 0.21110 -0.00006 -0.02190 0.02508 0.00320 0.21430 D5 -0.67789 0.00004 0.01513 -0.02886 -0.01373 -0.69162 D6 -2.95642 0.00003 0.00981 -0.02171 -0.01191 -2.96833 D7 -1.08333 0.00021 -0.02105 0.03246 0.01141 -1.07192 D8 1.20581 0.00027 -0.02188 0.03591 0.01403 1.21983 D9 -2.91175 -0.00002 -0.01822 0.01909 0.00086 -2.91089 D10 -0.62262 0.00004 -0.01905 0.02254 0.00348 -0.61914 D11 0.15572 0.00011 0.01514 -0.03132 -0.01618 0.13954 D12 2.44485 0.00017 0.01431 -0.02788 -0.01356 2.43129 D13 0.14590 -0.00005 -0.00284 0.00160 -0.00125 0.14465 D14 -2.34027 0.00016 -0.00310 -0.00160 -0.00471 -2.34498 D15 2.63333 -0.00012 -0.00206 0.00320 0.00114 2.63447 D16 0.14716 0.00009 -0.00232 0.00000 -0.00232 0.14485 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.046432 0.001800 NO RMS Displacement 0.011814 0.001200 NO Predicted change in Energy=-1.296457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.022291 0.355887 0.012193 2 17 0 -0.974766 -1.947403 0.074397 3 17 0 -3.278821 0.255930 0.357258 4 17 0 1.206835 0.300699 -0.494579 5 6 0 -1.092927 2.088382 0.745756 6 6 0 -0.970766 2.129529 -0.654452 7 1 0 -0.029243 2.374115 -1.118220 8 17 0 0.293818 2.673994 1.824356 9 1 0 -2.030144 2.307141 1.228203 10 17 0 -2.351266 2.781525 -1.704703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304621 0.000000 3 Cl 2.284948 3.200524 0.000000 4 Cl 2.286672 3.183878 4.566043 0.000000 5 C 1.882721 4.092951 2.878705 3.165935 0.000000 6 C 1.895488 4.141571 3.140231 2.848179 1.406128 7 H 2.517384 4.581688 4.150121 2.493165 2.165057 8 Cl 3.223305 5.101860 4.556661 3.441452 1.851859 9 H 2.510346 4.532795 2.554448 4.179931 1.076563 10 Cl 3.255400 5.236670 3.389790 4.503220 2.840530 6 7 8 9 10 6 C 0.000000 7 H 1.077668 0.000000 8 Cl 2.835508 2.975407 0.000000 9 H 2.167537 3.084443 2.427092 0.000000 10 Cl 1.853081 2.429349 4.411609 2.988327 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7004420 0.6213082 0.4555922 Leave Link 202 at Sat Feb 6 19:36:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.2138298613 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 19:36:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:48 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 19:36:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47347625040 Leave Link 401 at Sat Feb 6 19:36:50 2010, MaxMem= 33554432 cpu: 1.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26367007038 DIIS: error= 9.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26367007038 IErMin= 1 ErrMin= 9.08D-04 ErrMax= 9.08D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=5.26D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26375244405 Delta-E= -0.000082373674 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26375244405 IErMin= 2 ErrMin= 5.50D-04 ErrMax= 5.50D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03 Coeff-Com: 0.856D-01 0.914D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.852D-01 0.915D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=3.38D-03 DE=-8.24D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26355422198 Delta-E= 0.000198222073 Rises=F Damp=F DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26375244405 IErMin= 2 ErrMin= 5.50D-04 ErrMax= 3.06D-03 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 1.55D-05 IDIUse=3 WtCom= 1.53D-01 WtEn= 8.47D-01 Coeff-Com: -0.360D-03 0.839D+00 0.162D+00 Coeff-En: 0.000D+00 0.890D+00 0.110D+00 Coeff: -0.550D-04 0.882D+00 0.118D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=8.71D-05 MaxDP=1.47D-03 DE= 1.98D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26374606858 Delta-E= -0.000191846599 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26375244405 IErMin= 2 ErrMin= 5.50D-04 ErrMax= 7.95D-04 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 2.62D-01 WtEn= 7.38D-01 Coeff-Com: -0.694D-02 0.536D+00-0.328D-01 0.504D+00 Coeff-En: 0.000D+00 0.577D+00 0.000D+00 0.423D+00 Coeff: -0.182D-02 0.566D+00-0.858D-02 0.444D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=1.14D-03 DE=-1.92D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26376341289 Delta-E= -0.000017344308 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26376341289 IErMin= 5 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-03-0.509D-02 0.529D-01-0.127D+00 0.108D+01 Coeff: -0.813D-03-0.509D-02 0.529D-01-0.127D+00 0.108D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=9.38D-05 DE=-1.73D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26376355448 Delta-E= -0.000000141594 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26376355448 IErMin= 6 ErrMin= 7.48D-06 ErrMax= 7.48D-06 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.643D-01 0.361D-01-0.136D+00 0.678D+00 0.487D+00 Coeff: 0.298D-03-0.643D-01 0.361D-01-0.136D+00 0.678D+00 0.487D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=4.46D-05 DE=-1.42D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26376358470 Delta-E= -0.000000030215 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26376358470 IErMin= 7 ErrMin= 5.57D-06 ErrMax= 5.57D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.162D-01-0.787D-03-0.125D-01-0.840D-02 0.132D+00 Coeff-Com: 0.905D+00 Coeff: 0.199D-03-0.162D-01-0.787D-03-0.125D-01-0.840D-02 0.132D+00 Coeff: 0.905D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.37D-05 DE=-3.02D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26376359254 Delta-E= -0.000000007842 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26376359254 IErMin= 8 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-05 0.148D-01-0.128D-01 0.418D-01-0.249D+00-0.100D+00 Coeff-Com: 0.489D+00 0.816D+00 Coeff: -0.139D-05 0.148D-01-0.128D-01 0.418D-01-0.249D+00-0.100D+00 Coeff: 0.489D+00 0.816D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.87D-05 DE=-7.84D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26376359594 Delta-E= -0.000000003400 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26376359594 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 6.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.103D-01-0.433D-02 0.191D-01-0.939D-01-0.758D-01 Coeff-Com: -0.713D-01 0.294D+00 0.922D+00 Coeff: -0.564D-04 0.103D-01-0.433D-02 0.191D-01-0.939D-01-0.758D-01 Coeff: -0.713D-01 0.294D+00 0.922D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=1.03D-05 DE=-3.40D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26376359666 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26376359666 IErMin=10 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.128D-02 0.142D-03 0.787D-03 0.372D-02-0.116D-01 Coeff-Com: -0.955D-01-0.885D-02 0.314D+00 0.796D+00 Coeff: -0.151D-04 0.128D-02 0.142D-03 0.787D-03 0.372D-02-0.116D-01 Coeff: -0.955D-01-0.885D-02 0.314D+00 0.796D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.28D-06 DE=-7.19D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26376359671 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26376359671 IErMin=11 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-05-0.985D-03 0.662D-03-0.244D-02 0.161D-01 0.553D-02 Coeff-Com: -0.337D-01-0.490D-01 0.451D-02 0.393D+00 0.666D+00 Coeff: 0.149D-05-0.985D-03 0.662D-03-0.244D-02 0.161D-01 0.553D-02 Coeff: -0.337D-01-0.490D-01 0.451D-02 0.393D+00 0.666D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=5.16D-07 DE=-5.28D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26376359667 Delta-E= 0.000000000036 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3868.26376359671 IErMin=12 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 8.22D-13 BMatP= 3.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-05-0.625D-03 0.336D-03-0.128D-02 0.699D-02 0.355D-02 Coeff-Com: -0.428D-02-0.203D-01-0.307D-01 0.747D-01 0.261D+00 0.711D+00 Coeff: 0.260D-05-0.625D-03 0.336D-03-0.128D-02 0.699D-02 0.355D-02 Coeff: -0.428D-02-0.203D-01-0.307D-01 0.747D-01 0.261D+00 0.711D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.77D-07 DE= 3.64D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26376359670 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -3868.26376359671 IErMin=13 ErrMin= 5.46D-08 ErrMax= 5.46D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 8.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05-0.162D-03 0.814D-04-0.280D-03 0.101D-02 0.849D-03 Coeff-Com: 0.280D-02-0.250D-02-0.151D-01-0.208D-01 0.266D-01 0.309D+00 Coeff-Com: 0.698D+00 Coeff: 0.112D-05-0.162D-03 0.814D-04-0.280D-03 0.101D-02 0.849D-03 Coeff: 0.280D-02-0.250D-02-0.151D-01-0.208D-01 0.266D-01 0.309D+00 Coeff: 0.698D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=8.06D-08 DE=-3.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26376360 A.U. after 13 cycles Convg = 0.5596D-08 -V/T = 2.0037 KE= 3.854181338409D+03 PE=-1.165757280794D+04 EE= 2.717913876071D+03 Leave Link 502 at Sat Feb 6 19:37:16 2010, MaxMem= 33554432 cpu: 25.7 (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 19:37:16 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 19:37:16 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 19:37:24 2010, MaxMem= 33554432 cpu: 7.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91551475D+00 5.96294944D-01 3.54061968D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000359451 -0.002118383 -0.001757154 2 17 -0.000267979 -0.000471657 0.000846214 3 17 0.001350924 0.000282619 -0.000177289 4 17 -0.000077888 -0.000004857 0.000168459 5 6 -0.003256205 0.000536742 0.001328111 6 6 0.003069984 0.001155108 -0.001223916 7 1 -0.001770137 -0.000201133 -0.000142387 8 17 0.001144218 0.000579860 0.000612739 9 1 0.000382672 -0.000154327 0.000172056 10 17 -0.000216139 0.000396029 0.000173167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256205 RMS 0.001172544 Leave Link 716 at Sat Feb 6 19:37:24 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 0.001698808 RMS 0.000678908 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 = .67891D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= 1.02D-05 DEPred=-1.30D-05 R=-7.90D-01 Trust test=-7.90D-01 RLast= 4.56D-02 DXMaxT set to 6.21D-01 Eigenvalues --- 0.00165 0.01365 0.02153 0.02886 0.03631 Eigenvalues --- 0.05277 0.05450 0.07050 0.07407 0.08400 Eigenvalues --- 0.09541 0.11211 0.11481 0.13333 0.14265 Eigenvalues --- 0.17440 0.21881 0.24914 0.26532 0.28436 Eigenvalues --- 0.32095 0.37288 0.42004 0.446121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.91679884D-05. DIIS coeffs: 1.29394 -2.76790 2.86948 0.00000 -0.39551 Iteration 1 RMS(Cart)= 0.03014261 RMS(Int)= 0.00086702 Iteration 2 RMS(Cart)= 0.00073135 RMS(Int)= 0.00055533 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00055533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35510 0.00049 0.00870 -0.00412 0.00458 4.35968 R2 4.31793 -0.00137 -0.00547 -0.00017 -0.00564 4.31229 R3 4.32118 -0.00011 -0.00755 0.00136 -0.00619 4.31499 R4 3.55783 0.00122 0.01793 -0.00295 0.01500 3.57283 R5 3.58195 0.00137 0.00133 -0.00119 0.00012 3.58207 R6 2.65720 0.00120 0.00386 -0.00073 0.00313 2.66033 R7 3.49951 0.00140 0.00845 -0.00126 0.00719 3.50670 R8 2.03441 -0.00029 -0.00190 0.00076 -0.00113 2.03327 R9 2.03650 -0.00153 -0.00460 0.00134 -0.00326 2.03324 R10 3.50182 0.00020 0.00612 -0.00088 0.00524 3.50706 A1 1.54336 0.00002 -0.00459 0.00121 -0.00381 1.53955 A2 1.53255 0.00035 0.00516 -0.00065 0.00387 1.53641 A3 2.71392 -0.00170 0.04062 -0.01201 0.02868 2.74260 A4 2.80568 0.00164 -0.03882 0.01134 -0.02713 2.77855 A5 1.51513 -0.00069 -0.01563 0.00639 -0.00987 1.50526 A6 1.69198 -0.00040 0.01006 -0.00451 0.00588 1.69786 A7 1.71644 0.00038 -0.01278 0.00289 -0.00971 1.70674 A8 1.48884 0.00023 0.01067 -0.00209 0.00783 1.49667 A9 2.08270 -0.00001 0.00952 -0.00105 0.00833 2.09103 A10 1.97605 0.00006 -0.00015 0.00137 0.00140 1.97746 A11 2.10096 -0.00009 -0.00461 0.00088 -0.00488 2.09608 A12 2.11290 0.00006 0.00293 0.00102 0.00513 2.11802 A13 1.90354 -0.00001 -0.00137 -0.00182 -0.00318 1.90036 A14 1.96868 0.00026 0.00827 -0.00180 0.00667 1.97535 A15 2.10401 0.00017 -0.00948 0.00445 -0.00514 2.09887 A16 2.10723 0.00064 0.00961 -0.00165 0.00911 2.11634 A17 2.10592 -0.00047 -0.01036 0.00347 -0.00796 2.09796 A18 1.90403 -0.00030 -0.00145 -0.00255 -0.00402 1.90001 D1 1.10984 0.00065 0.05054 -0.01079 0.03848 1.14832 D2 -1.16687 0.00062 0.04279 -0.00839 0.03310 -1.13377 D3 2.49101 -0.00004 -0.02289 0.01229 -0.01040 2.48061 D4 0.21430 -0.00007 -0.03064 0.01469 -0.01578 0.19852 D5 -0.69162 0.00006 0.03953 -0.00776 0.03180 -0.65982 D6 -2.96833 0.00002 0.03179 -0.00536 0.02642 -2.94192 D7 -1.07192 0.00041 -0.04179 0.01362 -0.02941 -1.10133 D8 1.21983 0.00042 -0.04477 0.01231 -0.03364 1.18619 D9 -2.91089 0.00006 -0.02439 0.01297 -0.01146 -2.92235 D10 -0.61914 0.00007 -0.02738 0.01166 -0.01568 -0.63483 D11 0.13954 0.00034 0.04108 -0.00818 0.03304 0.17258 D12 2.43129 0.00035 0.03810 -0.00949 0.02881 2.46010 D13 0.14465 -0.00008 -0.00112 0.00091 -0.00002 0.14463 D14 -2.34498 0.00026 0.00329 0.00308 0.00647 -2.33851 D15 2.63447 -0.00016 -0.00697 0.00043 -0.00631 2.62816 D16 0.14485 0.00019 -0.00256 0.00259 0.00017 0.14502 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.124783 0.001800 NO RMS Displacement 0.030390 0.001200 NO Predicted change in Energy=-1.771108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:24 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 -1.020320 0.351346 0.009625 2 17 0 -0.995532 -1.955565 0.008365 3 17 0 -3.266778 0.255708 0.399036 4 17 0 1.218248 0.297149 -0.437334 5 6 0 -1.093080 2.092415 0.743094 6 6 0 -0.967652 2.124380 -0.658726 7 1 0 -0.032605 2.371693 -1.130086 8 17 0 0.293948 2.700252 1.815557 9 1 0 -2.028925 2.311780 1.226588 10 17 0 -2.356879 2.770640 -1.705911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307045 0.000000 3 Cl 2.281964 3.193887 0.000000 4 Cl 2.283396 3.189700 4.562531 0.000000 5 C 1.890659 4.115275 2.866501 3.155729 0.000000 6 C 1.895552 4.134216 3.145914 2.857612 1.407784 7 H 2.521175 4.576950 4.156379 2.519578 2.170578 8 Cl 3.241304 5.158036 4.545448 3.421221 1.855664 9 H 2.518251 4.556557 2.538613 4.167915 1.075962 10 Cl 3.253065 5.208553 3.403469 4.528684 2.838099 6 7 8 9 10 6 C 0.000000 7 H 1.075945 0.000000 8 Cl 2.836431 2.981845 0.000000 9 H 2.171597 3.089142 2.427661 0.000000 10 Cl 1.855855 2.427546 4.408239 2.986244 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7014948 0.6204765 0.4536827 Leave Link 202 at Sat Feb 6 19:37:24 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.5236479621 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 19:37:24 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:25 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 19:37:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47389723651 Leave Link 401 at Sat Feb 6 19:37:26 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26317172677 DIIS: error= 2.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26317172677 IErMin= 1 ErrMin= 2.55D-03 ErrMax= 2.55D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 GapD= 0.115 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.81D-04 MaxDP=1.44D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26369762207 Delta-E= -0.000525895305 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26369762207 IErMin= 2 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 7.84D-05 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.667D-01 0.933D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.659D-01 0.934D+00 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=7.65D-03 DE=-5.26D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26260774487 Delta-E= 0.001089877197 Rises=F Damp=F DIIS: error= 7.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26369762207 IErMin= 2 ErrMin= 1.25D-03 ErrMax= 7.29D-03 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 7.84D-05 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.239D-02 0.846D+00 0.157D+00 Coeff-En: 0.000D+00 0.895D+00 0.105D+00 Coeff: -0.250D-03 0.890D+00 0.110D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=3.30D-03 DE= 1.09D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26364678536 Delta-E= -0.001039040490 Rises=F Damp=F DIIS: error= 2.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26369762207 IErMin= 2 ErrMin= 1.25D-03 ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 7.84D-05 IDIUse=3 WtCom= 1.80D-01 WtEn= 8.20D-01 Coeff-Com: -0.674D-02 0.534D+00-0.568D-01 0.530D+00 Coeff-En: 0.000D+00 0.606D+00 0.000D+00 0.394D+00 Coeff: -0.122D-02 0.593D+00-0.102D-01 0.419D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=9.28D-05 MaxDP=2.61D-03 DE=-1.04D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26375478548 Delta-E= -0.000108000120 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26375478548 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 7.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.779D-03-0.893D-02 0.112D+00-0.295D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.778D-03-0.891D-02 0.112D+00-0.295D+00 0.119D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.89D-04 DE=-1.08D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26375612879 Delta-E= -0.000001343307 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26375612879 IErMin= 6 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 8.99D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.635D-01 0.750D-01-0.239D+00 0.725D+00 0.502D+00 Coeff: 0.266D-03-0.635D-01 0.750D-01-0.239D+00 0.725D+00 0.502D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=9.54D-05 DE=-1.34D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26375629072 Delta-E= -0.000000161928 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26375629072 IErMin= 7 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 8.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-03-0.201D-01 0.799D-02-0.348D-01 0.601D-01 0.169D+00 Coeff-Com: 0.818D+00 Coeff: 0.196D-03-0.201D-01 0.799D-02-0.348D-01 0.601D-01 0.169D+00 Coeff: 0.818D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=5.40D-05 DE=-1.62D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26375632889 Delta-E= -0.000000038168 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26375632889 IErMin= 8 ErrMin= 8.70D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-05 0.142D-01-0.242D-01 0.724D-01-0.243D+00-0.954D-01 Coeff-Com: 0.432D+00 0.844D+00 Coeff: -0.478D-05 0.142D-01-0.242D-01 0.724D-01-0.243D+00-0.954D-01 Coeff: 0.432D+00 0.844D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=4.91D-05 DE=-3.82D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26375634820 Delta-E= -0.000000019314 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26375634820 IErMin= 9 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 5.58D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-04 0.114D-01-0.122D-01 0.391D-01-0.116D+00-0.849D-01 Coeff-Com: -0.749D-01 0.340D+00 0.897D+00 Coeff: -0.562D-04 0.114D-01-0.122D-01 0.391D-01-0.116D+00-0.849D-01 Coeff: -0.749D-01 0.340D+00 0.897D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=2.83D-05 DE=-1.93D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26375635246 Delta-E= -0.000000004264 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26375635246 IErMin=10 ErrMin= 9.68D-07 ErrMax= 9.68D-07 EMaxC= 1.00D-01 BMatC= 8.50D-11 BMatP= 5.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.171D-02-0.247D-03 0.187D-02-0.240D-03-0.150D-01 Coeff-Com: -0.110D+00-0.146D-01 0.351D+00 0.786D+00 Coeff: -0.171D-04 0.171D-02-0.247D-03 0.187D-02-0.240D-03-0.150D-01 Coeff: -0.110D+00-0.146D-01 0.351D+00 0.786D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=7.93D-06 DE=-4.26D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26375635286 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26375635286 IErMin=11 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 8.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-05-0.525D-03 0.117D-02-0.335D-02 0.125D-01 0.220D-02 Coeff-Com: -0.379D-01-0.454D-01 0.494D-01 0.346D+00 0.676D+00 Coeff: -0.120D-05-0.525D-03 0.117D-02-0.335D-02 0.125D-01 0.220D-02 Coeff: -0.379D-01-0.454D-01 0.494D-01 0.346D+00 0.676D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.40D-06 DE=-3.92D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26375635286 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26375635286 IErMin=12 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-05-0.545D-03 0.630D-03-0.197D-02 0.633D-02 0.320D-02 Coeff-Com: -0.112D-02-0.210D-01-0.272D-01 0.467D-01 0.308D+00 0.687D+00 Coeff: 0.218D-05-0.545D-03 0.630D-03-0.197D-02 0.633D-02 0.320D-02 Coeff: -0.112D-02-0.210D-01-0.272D-01 0.467D-01 0.308D+00 0.687D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=5.03D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26375635285 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26375635286 IErMin=12 ErrMin= 1.05D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 2.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.958D-06-0.148D-03 0.118D-03-0.370D-03 0.945D-03 0.938D-03 Coeff-Com: 0.443D-02-0.331D-02-0.166D-01-0.223D-01 0.461D-01 0.257D+00 Coeff-Com: 0.734D+00 Coeff: 0.958D-06-0.148D-03 0.118D-03-0.370D-03 0.945D-03 0.938D-03 Coeff: 0.443D-02-0.331D-02-0.166D-01-0.223D-01 0.461D-01 0.257D+00 Coeff: 0.734D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.77D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26375635288 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26375635288 IErMin=14 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 7.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-07 0.319D-04-0.608D-04 0.193D-03-0.718D-03-0.187D-03 Coeff-Com: 0.215D-02 0.229D-02-0.209D-02-0.191D-01-0.353D-01-0.115D-01 Coeff-Com: 0.353D+00 0.711D+00 Coeff: 0.208D-07 0.319D-04-0.608D-04 0.193D-03-0.718D-03-0.187D-03 Coeff: 0.215D-02 0.229D-02-0.209D-02-0.191D-01-0.353D-01-0.115D-01 Coeff: 0.353D+00 0.711D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.64D-09 MaxDP=6.79D-08 DE=-3.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26375635 A.U. after 14 cycles Convg = 0.5643D-08 -V/T = 2.0037 KE= 3.854169029583D+03 PE=-1.165618703552D+04 EE= 2.717230601618D+03 Leave Link 502 at Sat Feb 6 19:37:53 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 19:37:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:37:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:01 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91590047D+00 5.91921896D-01 1.31794421D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000045752 -0.000207007 -0.000511864 2 17 -0.000060137 -0.000077916 0.000272303 3 17 0.000320469 0.000165083 -0.000089350 4 17 -0.000085587 0.000107879 0.000016947 5 6 -0.000408828 0.000031465 -0.000017067 6 6 0.000226302 0.000111773 0.000167143 7 1 -0.000242176 -0.000137004 0.000037429 8 17 0.000256712 0.000090152 0.000181412 9 1 0.000069568 -0.000118643 -0.000099607 10 17 -0.000030571 0.000034219 0.000042655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511864 RMS 0.000184983 Leave Link 716 at Sat Feb 6 19:38:01 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 0.000586760 RMS 0.000169472 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 = .16947D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= 7.24D-06 DEPred=-1.77D-05 R=-4.09D-01 Trust test=-4.09D-01 RLast= 1.08D-01 DXMaxT set to 3.11D-01 Eigenvalues --- 0.00026 0.01348 0.01966 0.03041 0.03683 Eigenvalues --- 0.05188 0.05672 0.06961 0.07537 0.07931 Eigenvalues --- 0.09602 0.10996 0.11690 0.13246 0.16777 Eigenvalues --- 0.18363 0.20811 0.22933 0.25850 0.30058 Eigenvalues --- 0.34739 0.38090 0.43663 0.691191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.17061456D-05. DIIS coeffs: -1.83338 3.41207 -6.44323 5.86455 0.00000 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -3868.26375795161 Crem= 0.140D-02 En-DIIS coeffs: 0.00334 0.55101 0.01214 0.00140 0.43211 Point # 5 is marked for removal Maximum step size ( 0.311) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.09016771 RMS(Int)= 0.00753010 Iteration 2 RMS(Cart)= 0.00629791 RMS(Int)= 0.00445816 Iteration 3 RMS(Cart)= 0.00009363 RMS(Int)= 0.00445788 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00445788 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00445788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35968 0.00008 -0.00039 -0.00919 -0.00958 4.35010 R2 4.31229 -0.00034 0.00040 -0.00750 -0.00710 4.30519 R3 4.31499 -0.00009 0.00059 0.00766 0.00825 4.32324 R4 3.57283 0.00003 -0.00167 -0.03680 -0.03871 3.53412 R5 3.58207 -0.00002 -0.00004 0.00026 0.00011 3.58218 R6 2.66033 -0.00008 -0.00039 -0.00745 -0.00736 2.65297 R7 3.50670 0.00033 -0.00068 -0.00770 -0.00838 3.49832 R8 2.03327 -0.00013 0.00009 0.00191 0.00199 2.03527 R9 2.03324 -0.00026 0.00031 0.00495 0.00526 2.03850 R10 3.50706 0.00001 -0.00056 -0.00997 -0.01053 3.49653 A1 1.53955 0.00010 0.00046 0.00957 0.01459 1.55414 A2 1.53641 0.00025 -0.00030 -0.00296 0.00143 1.53784 A3 2.74260 -0.00056 -0.00329 -0.09257 -0.09169 2.65091 A4 2.77855 0.00059 0.00312 0.08969 0.08623 2.86477 A5 1.50526 -0.00024 0.00102 0.02609 0.03196 1.53722 A6 1.69786 -0.00027 -0.00075 -0.02721 -0.03044 1.66742 A7 1.70674 -0.00006 0.00102 0.02181 0.02194 1.72867 A8 1.49667 -0.00005 -0.00091 -0.02360 -0.01847 1.47821 A9 2.09103 -0.00003 -0.00093 -0.01753 -0.01755 2.07348 A10 1.97746 -0.00004 -0.00031 -0.00621 -0.00779 1.96966 A11 2.09608 0.00005 0.00063 0.01045 0.02059 2.11667 A12 2.11802 -0.00006 -0.00067 -0.00807 -0.01830 2.09973 A13 1.90036 0.00005 0.00045 0.00564 0.00591 1.90628 A14 1.97535 -0.00003 -0.00083 -0.01848 -0.02065 1.95470 A15 2.09887 0.00000 0.00055 0.02257 0.02405 2.12292 A16 2.11634 0.00005 -0.00094 -0.01187 -0.02069 2.09565 A17 2.09796 -0.00007 0.00079 0.01296 0.02113 2.11909 A18 1.90001 0.00002 0.00052 0.00318 0.00384 1.90385 D1 1.14832 0.00003 -0.00424 -0.10021 -0.09259 1.05573 D2 -1.13377 0.00003 -0.00362 -0.08342 -0.07504 -1.20881 D3 2.48061 0.00008 0.00112 0.04892 0.04753 2.52814 D4 0.19852 0.00007 0.00173 0.06571 0.06508 0.26360 D5 -0.65982 -0.00009 -0.00362 -0.08011 -0.08442 -0.74425 D6 -2.94192 -0.00009 -0.00300 -0.06332 -0.06687 -3.00879 D7 -1.10133 0.00003 0.00330 0.08261 0.09305 -1.00828 D8 1.18619 0.00002 0.00377 0.09073 0.10111 1.28730 D9 -2.92235 0.00001 0.00136 0.05723 0.05957 -2.86279 D10 -0.63483 0.00000 0.00183 0.06535 0.06762 -0.56720 D11 0.17258 0.00009 -0.00352 -0.07083 -0.07448 0.09810 D12 2.46010 0.00008 -0.00305 -0.06271 -0.06642 2.39368 D13 0.14463 -0.00001 0.00010 0.00937 0.00811 0.15274 D14 -2.33851 -0.00001 -0.00074 0.00071 -0.00073 -2.33924 D15 2.62816 0.00007 0.00098 0.02540 0.02469 2.65285 D16 0.14502 0.00006 0.00014 0.01674 0.01585 0.16087 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.387038 0.001800 NO RMS Displacement 0.092039 0.001200 NO Predicted change in Energy=-8.071926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:01 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 -1.022652 0.359608 0.015690 2 17 0 -0.941801 -1.932456 0.213177 3 17 0 -3.287365 0.261194 0.242890 4 17 0 1.183044 0.309563 -0.589500 5 6 0 -1.086567 2.077458 0.752210 6 6 0 -0.982298 2.135296 -0.646607 7 1 0 -0.036978 2.372732 -1.108822 8 17 0 0.302242 2.632323 1.843256 9 1 0 -2.024709 2.290283 1.236523 10 17 0 -2.352488 2.813797 -1.688607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.301976 0.000000 3 Cl 2.278208 3.211643 0.000000 4 Cl 2.287761 3.191537 4.547501 0.000000 5 C 1.870175 4.048571 2.898575 3.174393 0.000000 6 C 1.895610 4.157821 3.101096 2.832891 1.403889 7 H 2.507738 4.593586 4.104965 2.452511 2.156911 8 Cl 3.203213 5.004200 4.590066 3.476971 1.851229 9 H 2.494405 4.477885 2.588206 4.188948 1.077016 10 Cl 3.270495 5.304125 3.334735 4.469811 2.846461 6 7 8 9 10 6 C 0.000000 7 H 1.078726 0.000000 8 Cl 2.845434 2.982821 0.000000 9 H 2.157966 3.075470 2.428954 0.000000 10 Cl 1.850283 2.427402 4.422057 2.989630 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7013434 0.6227246 0.4568805 Leave Link 202 at Sat Feb 6 19:38:01 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.6687022755 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 19:38:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:02 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 19:38:02 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= -3868.47332661978 Leave Link 401 at Sat Feb 6 19:38:04 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25861156925 DIIS: error= 7.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25861156925 IErMin= 1 ErrMin= 7.41D-03 ErrMax= 7.41D-03 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 GapD= 0.117 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.03D-03 MaxDP=4.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26353636125 Delta-E= -0.004924791996 Rises=F Damp=F DIIS: error= 2.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26353636125 IErMin= 2 ErrMin= 2.59D-03 ErrMax= 2.59D-03 EMaxC= 1.00D-01 BMatC= 3.59D-04 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: 0.299D-01 0.970D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.291D-01 0.971D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.14D-04 MaxDP=1.65D-02 DE=-4.92D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.25893381112 Delta-E= 0.004602550121 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26353636125 IErMin= 2 ErrMin= 2.59D-03 ErrMax= 1.41D-02 EMaxC= 1.00D-01 BMatC= 9.20D-03 BMatP= 3.59D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.895D+00 0.105D+00 Coeff: 0.000D+00 0.895D+00 0.105D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=7.31D-03 DE= 4.60D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26334443669 Delta-E= -0.004410625561 Rises=F Damp=F DIIS: error= 4.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26353636125 IErMin= 2 ErrMin= 2.59D-03 ErrMax= 4.16D-03 EMaxC= 1.00D-01 BMatC= 8.67D-04 BMatP= 3.59D-04 IDIUse=3 WtCom= 1.34D-01 WtEn= 8.66D-01 Coeff-Com: -0.650D-02 0.516D+00-0.736D-01 0.564D+00 Coeff-En: 0.000D+00 0.592D+00 0.000D+00 0.408D+00 Coeff: -0.873D-03 0.582D+00-0.988D-02 0.429D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=6.41D-03 DE=-4.41D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26379755769 Delta-E= -0.000453121008 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26379755769 IErMin= 5 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D-01 BMatC= 7.06D-05 BMatP= 3.59D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: -0.732D-03-0.376D-02 0.220D+00-0.400D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.143D+00 0.857D+00 Coeff: -0.723D-03-0.371D-02 0.218D+00-0.393D+00 0.118D+01 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=1.11D-03 DE=-4.53D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26383903913 Delta-E= -0.000041481436 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26383903913 IErMin= 6 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 7.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.195D-03-0.513D-01 0.108D+00-0.238D+00 0.622D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.327D-01 0.967D+00 Coeff: 0.195D-03-0.512D-01 0.108D+00-0.238D+00 0.621D+00 0.559D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=3.79D-04 DE=-4.15D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26384074558 Delta-E= -0.000001706452 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26384074558 IErMin= 7 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.214D-01 0.170D-02-0.206D-01 0.608D-01 0.293D+00 Coeff-Com: 0.687D+00 Coeff: 0.183D-03-0.214D-01 0.170D-02-0.206D-01 0.608D-01 0.293D+00 Coeff: 0.687D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=8.03D-06 MaxDP=1.36D-04 DE=-1.71D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26384109674 Delta-E= -0.000000351161 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26384109674 IErMin= 8 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 5.16D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04 0.471D-02-0.194D-01 0.399D-01-0.113D+00-0.239D-01 Coeff-Com: 0.209D+00 0.903D+00 Coeff: 0.136D-04 0.471D-02-0.194D-01 0.399D-01-0.113D+00-0.239D-01 Coeff: 0.209D+00 0.903D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.19D-04 DE=-3.51D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26384123517 Delta-E= -0.000000138424 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26384123517 IErMin= 9 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 7.42D-09 BMatP= 5.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04 0.101D-01-0.907D-02 0.248D-01-0.814D-01-0.135D+00 Coeff-Com: -0.177D+00 0.478D+00 0.890D+00 Coeff: -0.534D-04 0.101D-01-0.907D-02 0.248D-01-0.814D-01-0.135D+00 Coeff: -0.177D+00 0.478D+00 0.890D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=9.85D-05 DE=-1.38D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26384127632 Delta-E= -0.000000041155 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26384127632 IErMin=10 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 7.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.160D-02 0.106D-02-0.137D-02 0.259D-02-0.365D-01 Coeff-Com: -0.997D-01-0.135D-01 0.284D+00 0.861D+00 Coeff: -0.134D-04 0.160D-02 0.106D-02-0.137D-02 0.259D-02-0.365D-01 Coeff: -0.997D-01-0.135D-01 0.284D+00 0.861D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.86D-05 DE=-4.12D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26384128349 Delta-E= -0.000000007166 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26384128349 IErMin=11 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 6.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-06-0.439D-03 0.159D-02-0.366D-02 0.119D-01-0.221D-02 Coeff-Com: -0.291D-01-0.721D-01 0.346D-01 0.471D+00 0.588D+00 Coeff: -0.993D-06-0.439D-03 0.159D-02-0.366D-02 0.119D-01-0.221D-02 Coeff: -0.291D-01-0.721D-01 0.346D-01 0.471D+00 0.588D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=5.55D-06 DE=-7.17D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26384128385 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26384128385 IErMin=11 ErrMin= 1.04D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 9.37D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.370D-03 0.342D-03-0.824D-03 0.295D-02 0.483D-02 Coeff-Com: 0.776D-02-0.220D-01-0.334D-01 0.198D-01 0.182D+00 0.839D+00 Coeff: 0.182D-05-0.370D-03 0.342D-03-0.824D-03 0.295D-02 0.483D-02 Coeff: 0.776D-02-0.220D-01-0.334D-01 0.198D-01 0.182D+00 0.839D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.38D-06 DE=-3.62D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26384128392 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26384128392 IErMin=13 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 9.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-06-0.115D-03-0.363D-04 0.786D-04-0.364D-04 0.255D-02 Coeff-Com: 0.690D-02-0.257D-02-0.191D-01-0.425D-01 0.251D-01 0.382D+00 Coeff-Com: 0.648D+00 Coeff: 0.844D-06-0.115D-03-0.363D-04 0.786D-04-0.364D-04 0.255D-02 Coeff: 0.690D-02-0.257D-02-0.191D-01-0.425D-01 0.251D-01 0.382D+00 Coeff: 0.648D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.42D-08 MaxDP=4.79D-07 DE=-7.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26384128393 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26384128393 IErMin=14 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-07 0.161D-04-0.719D-04 0.167D-03-0.464D-03 0.194D-03 Coeff-Com: 0.127D-02 0.239D-02-0.156D-02-0.197D-01-0.176D-01 0.678D-02 Coeff-Com: 0.250D+00 0.779D+00 Coeff: -0.185D-07 0.161D-04-0.719D-04 0.167D-03-0.464D-03 0.194D-03 Coeff: 0.127D-02 0.239D-02-0.156D-02-0.197D-01-0.176D-01 0.678D-02 Coeff: 0.250D+00 0.779D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.72D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26384128391 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26384128393 IErMin=15 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 2.84D-14 BMatP= 4.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-06 0.212D-04-0.172D-04 0.405D-04-0.142D-03-0.358D-03 Coeff-Com: -0.615D-03 0.117D-02 0.247D-02 0.776D-04-0.876D-02-0.515D-01 Coeff-Com: -0.297D-01 0.204D+00 0.883D+00 Coeff: -0.110D-06 0.212D-04-0.172D-04 0.405D-04-0.142D-03-0.358D-03 Coeff: -0.615D-03 0.117D-02 0.247D-02 0.776D-04-0.876D-02-0.515D-01 Coeff: -0.297D-01 0.204D+00 0.883D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=7.89D-08 DE= 1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26384128 A.U. after 15 cycles Convg = 0.6503D-08 -V/T = 2.0036 KE= 3.854203513038D+03 PE=-1.166047664531D+04 EE= 2.719340588713D+03 Leave Link 502 at Sat Feb 6 19:38:31 2010, MaxMem= 33554432 cpu: 27.1 (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 19:38:31 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:38:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:39 2010, MaxMem= 33554432 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90003039D+00 5.85897852D-01 7.63721651D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000555430 -0.004752544 -0.004033440 2 17 -0.000123781 -0.000683530 0.001789097 3 17 0.001353520 -0.000383963 0.000529477 4 17 0.000304789 -0.000930526 0.000178178 5 6 -0.007286871 0.001340476 0.003895485 6 6 0.007618648 0.003444930 -0.003401546 7 1 -0.002901918 0.000195265 -0.000509911 8 17 0.001266309 0.000713247 -0.000184520 9 1 0.000561660 0.000154316 0.001126807 10 17 -0.000236925 0.000902329 0.000610373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007618648 RMS 0.002654349 Leave Link 716 at Sat Feb 6 19:38:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004501148 RMS 0.001478808 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 = .14788D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 14 15 13 16 DE= -6.74D-05 DEPred=-8.07D-05 R= 8.36D-01 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.2254D-01 7.2915D-01 Trust test= 8.36D-01 RLast= 2.43D-01 DXMaxT set to 5.23D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.01124 0.01671 0.02077 0.03613 Eigenvalues --- 0.04778 0.05581 0.06360 0.06769 0.07887 Eigenvalues --- 0.09380 0.10248 0.11769 0.12108 0.17358 Eigenvalues --- 0.20235 0.21127 0.22273 0.24774 0.29443 Eigenvalues --- 0.35617 0.37332 0.42803 0.535411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.35408551D-04 EMin= 6.05763914D-04 Quartic linear search produced a step of -0.18602. Maximum step size ( 0.523) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.09438025 RMS(Int)= 0.01938034 Iteration 2 RMS(Cart)= 0.03337507 RMS(Int)= 0.00902844 Iteration 3 RMS(Cart)= 0.00084292 RMS(Int)= 0.00898594 Iteration 4 RMS(Cart)= 0.00006024 RMS(Int)= 0.00898588 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00898588 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00898588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35010 0.00083 0.00124 0.00561 0.00685 4.35696 R2 4.30519 -0.00128 0.00150 0.00890 0.01040 4.31559 R3 4.32324 0.00027 -0.00104 0.02730 0.02626 4.34950 R4 3.53412 0.00300 0.00548 -0.05617 -0.05224 3.48188 R5 3.58218 0.00450 -0.00033 0.04012 0.03822 3.62040 R6 2.65297 0.00285 0.00091 -0.00521 -0.00013 2.65284 R7 3.49832 0.00105 0.00108 -0.02337 -0.02228 3.47603 R8 2.03527 0.00005 -0.00028 0.00113 0.00085 2.03611 R9 2.03850 -0.00228 -0.00066 0.00114 0.00048 2.03898 R10 3.49653 0.00016 0.00153 -0.02296 -0.02143 3.47510 A1 1.55414 -0.00116 -0.00226 0.02021 0.02019 1.57433 A2 1.53784 -0.00038 -0.00050 -0.00193 0.00782 1.54567 A3 2.65091 -0.00272 0.01366 -0.15966 -0.12460 2.52630 A4 2.86477 0.00278 -0.01280 0.14957 0.11323 2.97800 A5 1.53722 -0.00071 -0.00483 0.05683 0.05638 1.59361 A6 1.66742 0.00078 0.00472 -0.03124 -0.03381 1.63361 A7 1.72867 0.00208 -0.00317 0.04996 0.04757 1.77624 A8 1.47821 0.00137 0.00251 -0.01265 0.00193 1.48014 A9 2.07348 -0.00046 0.00249 -0.03694 -0.03245 2.04103 A10 1.96966 0.00051 0.00122 0.00085 0.00036 1.97003 A11 2.11667 -0.00108 -0.00329 0.02138 0.03672 2.15339 A12 2.09973 0.00071 0.00296 -0.04000 -0.05502 2.04471 A13 1.90628 0.00004 -0.00084 0.01701 0.01589 1.92217 A14 1.95470 0.00064 0.00305 -0.01492 -0.01445 1.94025 A15 2.12292 0.00076 -0.00374 0.03254 0.02984 2.15276 A16 2.09565 0.00167 0.00312 -0.04904 -0.05669 2.03897 A17 2.11909 -0.00127 -0.00320 0.02937 0.03666 2.15575 A18 1.90385 -0.00077 -0.00045 0.01800 0.01751 1.92137 D1 1.05573 0.00229 0.01307 -0.12406 -0.08751 0.96822 D2 -1.20881 0.00214 0.01047 -0.11369 -0.07980 -1.28861 D3 2.52814 -0.00094 -0.00716 0.06101 0.04929 2.57744 D4 0.26360 -0.00109 -0.00977 0.07138 0.05700 0.32061 D5 -0.74425 0.00068 0.01234 -0.12188 -0.11137 -0.85561 D6 -3.00879 0.00054 0.00974 -0.11151 -0.10366 -3.11244 D7 -1.00828 0.00124 -0.01396 0.18844 0.18197 -0.82631 D8 1.28730 0.00159 -0.01516 0.23491 0.22650 1.51380 D9 -2.86279 -0.00033 -0.00911 0.05791 0.05112 -2.81166 D10 -0.56720 0.00002 -0.01031 0.10438 0.09565 -0.47155 D11 0.09810 -0.00003 0.01072 -0.14914 -0.13695 -0.03885 D12 2.39368 0.00032 0.00952 -0.10267 -0.09242 2.30126 D13 0.15274 -0.00012 -0.00127 -0.01046 -0.01425 0.13849 D14 -2.33924 0.00079 -0.00019 -0.01336 -0.01451 -2.35375 D15 2.65285 -0.00070 -0.00363 -0.00773 -0.01432 2.63853 D16 0.16087 0.00020 -0.00255 -0.01063 -0.01458 0.14629 Item Value Threshold Converged? Maximum Force 0.004501 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.528305 0.001800 NO RMS Displacement 0.125610 0.001200 NO Predicted change in Energy=-1.054930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.018614 0.368930 0.025439 2 17 0 -0.875372 -1.884269 0.492744 3 17 0 -3.298349 0.234787 0.037581 4 17 0 1.133104 0.278113 -0.786650 5 6 0 -1.071967 2.057618 0.760565 6 6 0 -1.007444 2.166358 -0.637549 7 1 0 -0.048383 2.418938 -1.062526 8 17 0 0.313277 2.524739 1.876998 9 1 0 -2.016610 2.281224 1.228088 10 17 0 -2.359214 2.873360 -1.664479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305602 0.000000 3 Cl 2.283711 3.250906 0.000000 4 Cl 2.301657 3.216633 4.507662 0.000000 5 C 1.842532 3.955863 2.966850 3.228444 0.000000 6 C 1.915835 4.207444 3.071646 2.858259 1.403820 7 H 2.515462 4.649771 4.067313 2.460721 2.121777 8 Cl 3.138426 4.771625 4.655232 3.579729 1.839436 9 H 2.469662 4.381152 2.692224 4.241736 1.077464 10 Cl 3.305330 5.430510 3.277354 4.438714 2.864136 6 7 8 9 10 6 C 0.000000 7 H 1.078981 0.000000 8 Cl 2.862812 2.963578 0.000000 9 H 2.124197 3.023210 2.430794 0.000000 10 Cl 1.838945 2.430800 4.450371 2.972363 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7044055 0.6145892 0.4596995 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.4218005460 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 19:38:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:40 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:38:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47520226638 Leave Link 401 at Sat Feb 6 19:38:42 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25282491476 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25282491476 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 2.07D-02 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.58D-02 MaxDP=1.77D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.66746246273 Delta-E= 2.585362452030 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.99D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.25282491476 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 2.99D-01 EMaxC= 1.00D+00 BMatC= 4.73D+00 BMatP= 2.07D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.491D-02 Coeff: 0.995D+00 0.491D-02 Gap= 0.146 Goal= None Shift= 0.000 RMSDP=2.58D-03 MaxDP=4.51D-02 DE= 2.59D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26067111788 Delta-E= -2.593208655154 Rises=F Damp=F DIIS: error= 7.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26067111788 IErMin= 3 ErrMin= 7.78D-03 ErrMax= 7.78D-03 EMaxC= 1.00D+00 BMatC= 3.44D-03 BMatP= 2.07D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-01 0.216D-01 0.940D+00 Coeff: 0.382D-01 0.216D-01 0.940D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=7.78D-04 MaxDP=9.51D-03 DE=-2.59D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26110232772 Delta-E= -0.000431209838 Rises=F Damp=F DIIS: error= 6.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26110232772 IErMin= 4 ErrMin= 6.69D-03 ErrMax= 6.69D-03 EMaxC= 1.00D+00 BMatC= 2.69D-03 BMatP= 3.44D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-02 0.303D-02 0.519D+00 0.484D+00 Coeff: -0.590D-02 0.303D-02 0.519D+00 0.484D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=6.89D-03 DE=-4.31D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26275497557 Delta-E= -0.001652647848 Rises=F Damp=F DIIS: error= 7.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26275497557 IErMin= 5 ErrMin= 7.03D-04 ErrMax= 7.03D-04 EMaxC= 1.00D+00 BMatC= 1.05D-04 BMatP= 2.69D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02-0.512D-03 0.257D+00 0.282D+00 0.465D+00 Coeff: -0.356D-02-0.512D-03 0.257D+00 0.282D+00 0.465D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=3.51D-03 DE=-1.65D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26285015185 Delta-E= -0.000095176286 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26285015185 IErMin= 6 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D+00 BMatC= 9.98D-06 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02-0.345D-03 0.910D-01 0.679D-01 0.139D+00 0.704D+00 Coeff: -0.128D-02-0.345D-03 0.910D-01 0.679D-01 0.139D+00 0.704D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=5.35D-04 DE=-9.52D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26285690374 Delta-E= -0.000006751887 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26285690374 IErMin= 7 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D+00 BMatC= 1.68D-06 BMatP= 9.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-05-0.146D-04-0.180D-01-0.453D-01-0.516D-01 0.527D+00 Coeff-Com: 0.588D+00 Coeff: -0.806D-05-0.146D-04-0.180D-01-0.453D-01-0.516D-01 0.527D+00 Coeff: 0.588D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=4.98D-04 DE=-6.75D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26285923686 Delta-E= -0.000002333121 Rises=F Damp=F DIIS: error= 8.71D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26285923686 IErMin= 8 ErrMin= 8.71D-05 ErrMax= 8.71D-05 EMaxC= 1.00D+00 BMatC= 5.33D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03 0.220D-04-0.154D-01-0.134D-01-0.115D-01 0.122D+00 Coeff-Com: 0.111D+00 0.807D+00 Coeff: 0.126D-03 0.220D-04-0.154D-01-0.134D-01-0.115D-01 0.122D+00 Coeff: 0.111D+00 0.807D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=1.53D-04 DE=-2.33D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26285981448 Delta-E= -0.000000577622 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26285981448 IErMin= 9 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D+00 BMatC= 1.59D-08 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-04 0.860D-05-0.678D-03 0.604D-02 0.793D-02-0.812D-01 Coeff-Com: -0.980D-01 0.227D+00 0.938D+00 Coeff: 0.344D-04 0.860D-05-0.678D-03 0.604D-02 0.793D-02-0.812D-01 Coeff: -0.980D-01 0.227D+00 0.938D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.42D-04 DE=-5.78D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26285993566 Delta-E= -0.000000121179 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26285993566 IErMin=10 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D+00 BMatC= 3.27D-08 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04-0.533D-05 0.656D-02 0.638D-02 0.347D-02-0.896D-01 Coeff-Com: -0.735D-01-0.244D+00 0.481D+00 0.910D+00 Coeff: -0.322D-04-0.533D-05 0.656D-02 0.638D-02 0.347D-02-0.896D-01 Coeff: -0.735D-01-0.244D+00 0.481D+00 0.910D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=1.12D-04 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26286000383 Delta-E= -0.000000068168 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26286000383 IErMin=11 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D+00 BMatC= 7.66D-10 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04-0.232D-05 0.256D-02 0.196D-02 0.105D-02-0.233D-01 Coeff-Com: -0.174D-01-0.113D+00 0.463D-01 0.296D+00 0.806D+00 Coeff: -0.176D-04-0.232D-05 0.256D-02 0.196D-02 0.105D-02-0.233D-01 Coeff: -0.174D-01-0.113D+00 0.463D-01 0.296D+00 0.806D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.01D-05 DE=-6.82D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26286000789 Delta-E= -0.000000004061 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26286000789 IErMin=12 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D+00 BMatC= 4.04D-10 BMatP= 7.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-06 0.121D-06-0.409D-03-0.589D-03-0.216D-03 0.117D-01 Coeff-Com: 0.985D-02 0.319D-02-0.105D+00-0.768D-01 0.453D+00 0.705D+00 Coeff: -0.237D-06 0.121D-06-0.409D-03-0.589D-03-0.216D-03 0.117D-01 Coeff: 0.985D-02 0.319D-02-0.105D+00-0.768D-01 0.453D+00 0.705D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=1.10D-05 DE=-4.06D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26286000865 Delta-E= -0.000000000759 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26286000865 IErMin=13 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D+00 BMatC= 1.18D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05 0.841D-07-0.327D-03-0.367D-03-0.238D-03 0.568D-02 Coeff-Com: 0.507D-02 0.835D-02-0.395D-01-0.440D-01 0.944D-01 0.251D+00 Coeff-Com: 0.720D+00 Coeff: 0.122D-05 0.841D-07-0.327D-03-0.367D-03-0.238D-03 0.568D-02 Coeff: 0.507D-02 0.835D-02-0.395D-01-0.440D-01 0.944D-01 0.251D+00 Coeff: 0.720D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.08D-08 MaxDP=1.15D-06 DE=-7.59D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26286000870 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26286000870 IErMin=14 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D+00 BMatC= 2.94D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-06 0.249D-07-0.983D-04-0.821D-04-0.792D-04 0.818D-03 Coeff-Com: 0.932D-03 0.401D-02-0.245D-02-0.101D-01-0.292D-01 0.133D-01 Coeff-Com: 0.372D+00 0.651D+00 Coeff: 0.624D-06 0.249D-07-0.983D-04-0.821D-04-0.792D-04 0.818D-03 Coeff: 0.932D-03 0.401D-02-0.245D-02-0.101D-01-0.292D-01 0.133D-01 Coeff: 0.372D+00 0.651D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=6.14D-07 DE=-4.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26286000871 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26286000871 IErMin=15 ErrMin= 3.21D-08 ErrMax= 3.21D-08 EMaxC= 1.00D+00 BMatC= 1.60D-13 BMatP= 2.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-07-0.583D-08 0.108D-04 0.132D-04 0.219D-05-0.374D-03 Coeff-Com: -0.287D-03-0.782D-04 0.320D-02 0.235D-02-0.125D-01-0.244D-01 Coeff-Com: -0.167D-01 0.124D+00 0.925D+00 Coeff: 0.572D-07-0.583D-08 0.108D-04 0.132D-04 0.219D-05-0.374D-03 Coeff: -0.287D-03-0.782D-04 0.320D-02 0.235D-02-0.125D-01-0.244D-01 Coeff: -0.167D-01 0.124D+00 0.925D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.67D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26286000870 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26286000871 IErMin=16 ErrMin= 1.72D-08 ErrMax= 1.72D-08 EMaxC= 1.00D+00 BMatC= 4.33D-14 BMatP= 1.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-07-0.810D-08 0.170D-04 0.164D-04 0.158D-04-0.204D-03 Coeff-Com: -0.214D-03-0.603D-03 0.102D-02 0.224D-02 0.104D-02-0.792D-02 Coeff-Com: -0.576D-01-0.563D-01 0.214D+00 0.904D+00 Coeff: -0.846D-07-0.810D-08 0.170D-04 0.164D-04 0.158D-04-0.204D-03 Coeff: -0.214D-03-0.603D-03 0.102D-02 0.224D-02 0.104D-02-0.792D-02 Coeff: -0.576D-01-0.563D-01 0.214D+00 0.904D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=8.40D-08 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26286001 A.U. after 16 cycles Convg = 0.8056D-08 -V/T = 2.0036 KE= 3.854201929844D+03 PE=-1.165791812689D+04 EE= 2.718031536493D+03 Leave Link 502 at Sat Feb 6 19:39:11 2010, MaxMem= 33554432 cpu: 29.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:11 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:11 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:39:19 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.87345786D+00 6.73842216D-01 1.52900755D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002482768 -0.010154369 -0.014108553 2 17 -0.000091613 0.001093280 0.003261978 3 17 0.005296021 -0.000638147 0.002431508 4 17 -0.002913889 0.000141763 0.001908154 5 6 -0.021675151 0.005196291 0.004442975 6 6 0.021317397 0.002366879 0.000189375 7 1 -0.003606085 -0.001220432 -0.005804578 8 17 0.003805722 0.002621054 -0.000186518 9 1 0.000581811 -0.001353785 0.005882011 10 17 -0.000231445 0.001947467 0.001983649 ------------------------------------------------------------------- Cartesian Forces: Max 0.021675151 RMS 0.006970026 Leave Link 716 at Sat Feb 6 19:39:19 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 0.007477851 RMS 0.003424289 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 = .34243D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 14 15 13 17 16 DE= 9.81D-04 DEPred=-1.05D-05 R=-9.30D+01 Trust test=-9.30D+01 RLast= 4.69D-01 DXMaxT set to 2.61D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.77899. Iteration 1 RMS(Cart)= 0.09148786 RMS(Int)= 0.01259193 Iteration 2 RMS(Cart)= 0.00893472 RMS(Int)= 0.00155294 Iteration 3 RMS(Cart)= 0.00036027 RMS(Int)= 0.00149148 Iteration 4 RMS(Cart)= 0.00000757 RMS(Int)= 0.00149147 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00149147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35696 -0.00041 -0.00534 0.00000 -0.00534 4.35162 R2 4.31559 -0.00524 -0.00810 0.00000 -0.00810 4.30749 R3 4.34950 -0.00340 -0.02046 0.00000 -0.02046 4.32905 R4 3.48188 0.00729 0.04069 0.00000 0.04089 3.52277 R5 3.62040 0.00269 -0.02977 0.00000 -0.02969 3.59071 R6 2.65284 0.00632 0.00010 0.00000 -0.00027 2.65257 R7 3.47603 0.00342 0.01736 0.00000 0.01736 3.49339 R8 2.03611 0.00176 -0.00066 0.00000 -0.00066 2.03545 R9 2.03898 -0.00121 -0.00038 0.00000 -0.00038 2.03860 R10 3.47510 -0.00019 0.01669 0.00000 0.01669 3.49179 A1 1.57433 -0.00281 -0.01573 0.00000 -0.01601 1.55833 A2 1.54567 0.00114 -0.00609 0.00000 -0.00821 1.53745 A3 2.52630 -0.00054 0.09706 0.00000 0.09466 2.62097 A4 2.97800 0.00007 -0.08820 0.00000 -0.08560 2.89240 A5 1.59361 -0.00368 -0.04392 0.00000 -0.04491 1.54869 A6 1.63361 0.00336 0.02634 0.00000 0.02766 1.66126 A7 1.77624 0.00312 -0.03705 0.00000 -0.03711 1.73913 A8 1.48014 -0.00117 -0.00151 0.00000 -0.00376 1.47639 A9 2.04103 -0.00015 0.02528 0.00000 0.02497 2.06600 A10 1.97003 0.00230 -0.00028 0.00000 0.00008 1.97010 A11 2.15339 -0.00459 -0.02860 0.00000 -0.03192 2.12147 A12 2.04471 0.00598 0.04286 0.00000 0.04610 2.09081 A13 1.92217 -0.00109 -0.01238 0.00000 -0.01236 1.90981 A14 1.94025 0.00069 0.01126 0.00000 0.01180 1.95205 A15 2.15276 0.00053 -0.02324 0.00000 -0.02344 2.12931 A16 2.03897 0.00722 0.04416 0.00000 0.04651 2.08548 A17 2.15575 -0.00636 -0.02856 0.00000 -0.03081 2.12494 A18 1.92137 -0.00153 -0.01364 0.00000 -0.01368 1.90769 D1 0.96822 0.00748 0.06817 0.00000 0.06434 1.03256 D2 -1.28861 0.00693 0.06216 0.00000 0.05830 -1.23031 D3 2.57744 -0.00266 -0.03840 0.00000 -0.03775 2.53969 D4 0.32061 -0.00321 -0.04441 0.00000 -0.04379 0.27682 D5 -0.85561 0.00098 0.08675 0.00000 0.08694 -0.76868 D6 -3.11244 0.00043 0.08075 0.00000 0.08090 -3.03155 D7 -0.82631 0.00308 -0.14175 0.00000 -0.14395 -0.97026 D8 1.51380 0.00203 -0.17644 0.00000 -0.17847 1.33534 D9 -2.81166 -0.00055 -0.03982 0.00000 -0.04006 -2.85172 D10 -0.47155 -0.00161 -0.07451 0.00000 -0.07458 -0.54613 D11 -0.03885 0.00249 0.10668 0.00000 0.10668 0.06783 D12 2.30126 0.00144 0.07200 0.00000 0.07216 2.37342 D13 0.13849 0.00040 0.01110 0.00000 0.01159 0.15007 D14 -2.35375 0.00174 0.01130 0.00000 0.01148 -2.34227 D15 2.63853 0.00080 0.01115 0.00000 0.01174 2.65027 D16 0.14629 0.00214 0.01135 0.00000 0.01164 0.15793 Item Value Threshold Converged? Maximum Force 0.007478 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.404440 0.001800 NO RMS Displacement 0.096811 0.001200 NO Predicted change in Energy=-4.297256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.023022 0.361458 0.016678 2 17 0 -0.924517 -1.924240 0.278723 3 17 0 -3.292766 0.255790 0.197987 4 17 0 1.172078 0.304280 -0.636143 5 6 0 -1.085173 2.072557 0.753837 6 6 0 -0.986365 2.142417 -0.644616 7 1 0 -0.037691 2.382573 -1.098614 8 17 0 0.304027 2.607991 1.849665 9 1 0 -2.024428 2.287199 1.235401 10 17 0 -2.351717 2.829772 -1.682709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302778 0.000000 3 Cl 2.279424 3.219883 0.000000 4 Cl 2.290832 3.193586 4.542352 0.000000 5 C 1.864169 4.028142 2.912573 3.186539 0.000000 6 C 1.900123 4.170621 3.096583 2.835083 1.403678 7 H 2.509913 4.607837 4.098768 2.448821 2.150558 8 Cl 3.188701 4.951595 4.604108 3.498549 1.848623 9 H 2.489293 4.456597 2.609892 4.201465 1.077115 10 Cl 3.278097 5.337110 3.323850 4.459881 2.848555 6 7 8 9 10 6 C 0.000000 7 H 1.078782 0.000000 8 Cl 2.846631 2.976564 0.000000 9 H 2.152441 3.066570 2.429389 0.000000 10 Cl 1.847777 2.428141 4.424910 2.986113 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7018704 0.6212806 0.4575017 Leave Link 202 at Sat Feb 6 19:39:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.4535878089 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 19:39:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:20 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 19:39:20 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47381427776 Leave Link 401 at Sat Feb 6 19:39:21 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25789030714 DIIS: error= 6.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25789030714 IErMin= 1 ErrMin= 6.95D-03 ErrMax= 6.95D-03 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.00D-03 MaxDP=3.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26366088122 Delta-E= -0.005770574078 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26366088122 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: 0.339D-02 0.997D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.336D-02 0.997D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=3.68D-04 MaxDP=8.62D-03 DE=-5.77D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26322971381 Delta-E= 0.000431167410 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26366088122 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 3.64D-03 EMaxC= 1.00D-01 BMatC= 9.70D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.439D-02 0.768D+00 0.236D+00 Coeff-En: 0.000D+00 0.749D+00 0.251D+00 Coeff: -0.625D-03 0.752D+00 0.249D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=7.19D-03 DE= 4.31D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26362023862 Delta-E= -0.000390524804 Rises=F Damp=F DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26366088122 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 4.75D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.644D-02 0.510D+00 0.258D+00 0.239D+00 Coeff-En: 0.000D+00 0.326D+00 0.252D+00 0.422D+00 Coeff: -0.100D-02 0.355D+00 0.253D+00 0.394D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=4.69D-03 DE=-3.91D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26369352719 Delta-E= -0.000073288576 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26369352719 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: -0.666D-03-0.101D-01-0.140D-01 0.464D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.452D+00 0.548D+00 Coeff: -0.112D-03-0.169D-02-0.234D-02 0.454D+00 0.550D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.31D-03 DE=-7.33D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26388747679 Delta-E= -0.000193949595 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26388747679 IErMin= 6 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.243D-03-0.510D-01-0.737D-02 0.160D+00 0.276D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.411D-01 0.959D+00 Coeff: 0.242D-03-0.508D-01-0.734D-02 0.159D+00 0.275D+00 0.624D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=2.64D-04 DE=-1.94D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26389205004 Delta-E= -0.000004573249 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26389205004 IErMin= 7 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 6.38D-08 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.167D-01 0.859D-03-0.171D-02 0.321D-01 0.230D+00 Coeff-Com: 0.755D+00 Coeff: 0.161D-03-0.167D-01 0.859D-03-0.171D-02 0.321D-01 0.230D+00 Coeff: 0.755D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=1.29D-04 DE=-4.57D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26389226270 Delta-E= -0.000000212668 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26389226270 IErMin= 8 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 6.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.109D-01 0.210D-02-0.545D-01-0.831D-01-0.111D+00 Coeff-Com: 0.301D+00 0.934D+00 Coeff: -0.244D-04 0.109D-01 0.210D-02-0.545D-01-0.831D-01-0.111D+00 Coeff: 0.301D+00 0.934D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=5.91D-06 MaxDP=1.32D-04 DE=-2.13D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26389237379 Delta-E= -0.000000111080 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26389237379 IErMin= 9 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-04 0.992D-02 0.394D-03-0.277D-01-0.524D-01-0.116D+00 Coeff-Com: -0.381D-01 0.520D+00 0.705D+00 Coeff: -0.539D-04 0.992D-02 0.394D-03-0.277D-01-0.524D-01-0.116D+00 Coeff: -0.381D-01 0.520D+00 0.705D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=6.30D-05 DE=-1.11D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26389239931 Delta-E= -0.000000025528 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26389239931 IErMin=10 ErrMin= 4.56D-06 ErrMax= 4.56D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 6.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.159D-02-0.369D-03 0.308D-02 0.411D-04-0.250D-01 Coeff-Com: -0.127D+00-0.162D-01 0.371D+00 0.793D+00 Coeff: -0.162D-04 0.159D-02-0.369D-03 0.308D-02 0.411D-04-0.250D-01 Coeff: -0.127D+00-0.162D-01 0.371D+00 0.793D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.39D-05 DE=-2.55D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26389240462 Delta-E= -0.000000005305 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26389240462 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-06-0.661D-03-0.152D-03 0.549D-02 0.766D-02 0.379D-02 Coeff-Com: -0.580D-01-0.850D-01 0.848D-01 0.413D+00 0.629D+00 Coeff: -0.649D-06-0.661D-03-0.152D-03 0.549D-02 0.766D-02 0.379D-02 Coeff: -0.580D-01-0.850D-01 0.848D-01 0.413D+00 0.629D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=7.28D-06 DE=-5.31D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26389240510 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26389240510 IErMin=12 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-05-0.670D-03-0.389D-05 0.238D-02 0.406D-02 0.673D-02 Coeff-Com: -0.568D-02-0.419D-01-0.249D-01 0.678D-01 0.314D+00 0.679D+00 Coeff: 0.282D-05-0.670D-03-0.389D-05 0.238D-02 0.406D-02 0.673D-02 Coeff: -0.568D-02-0.419D-01-0.249D-01 0.678D-01 0.314D+00 0.679D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.80D-06 DE=-4.78D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26389240513 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26389240513 IErMin=13 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.190D-03 0.364D-05 0.379D-03 0.762D-03 0.219D-02 Coeff-Com: 0.386D-02-0.763D-02-0.188D-01-0.151D-01 0.640D-01 0.251D+00 Coeff-Com: 0.719D+00 Coeff: 0.111D-05-0.190D-03 0.364D-05 0.379D-03 0.762D-03 0.219D-02 Coeff: 0.386D-02-0.763D-02-0.188D-01-0.151D-01 0.640D-01 0.251D+00 Coeff: 0.719D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=4.56D-07 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26389240516 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.16D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26389240516 IErMin=14 ErrMin= 5.16D-08 ErrMax= 5.16D-08 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 4.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-07 0.525D-04-0.682D-05-0.292D-03-0.477D-03-0.483D-03 Coeff-Com: 0.228D-02 0.513D-02-0.193D-02-0.185D-01-0.353D-01-0.398D-01 Coeff-Com: 0.337D+00 0.752D+00 Coeff: -0.820D-07 0.525D-04-0.682D-05-0.292D-03-0.477D-03-0.483D-03 Coeff: 0.228D-02 0.513D-02-0.193D-02-0.185D-01-0.353D-01-0.398D-01 Coeff: 0.337D+00 0.752D+00 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.29D-07 DE=-3.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26389240516 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26389240516 IErMin=15 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 5.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-06 0.210D-04 0.178D-05-0.509D-04-0.845D-04-0.241D-03 Coeff-Com: -0.290D-03 0.976D-03 0.180D-02 0.694D-03-0.854D-02-0.257D-01 Coeff-Com: -0.584D-01 0.527D-01 0.104D+01 Coeff: -0.109D-06 0.210D-04 0.178D-05-0.509D-04-0.845D-04-0.241D-03 Coeff: -0.290D-03 0.976D-03 0.180D-02 0.694D-03-0.854D-02-0.257D-01 Coeff: -0.584D-01 0.527D-01 0.104D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=8.15D-09 MaxDP=8.56D-08 DE= 8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26389241 A.U. after 15 cycles Convg = 0.8149D-08 -V/T = 2.0036 KE= 3.854204162425D+03 PE=-1.166003637219D+04 EE= 2.719114729546D+03 Leave Link 502 at Sat Feb 6 19:39:50 2010, MaxMem= 33554432 cpu: 28.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:50 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 19:39:50 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 19:39:58 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.89449607D+00 6.02920620D-01 9.14622851D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000836371 -0.005743695 -0.005824306 2 17 -0.000182326 -0.000368985 0.002195581 3 17 0.002280986 -0.000348640 0.000703201 4 17 -0.000303133 -0.000774117 0.000370633 5 6 -0.009779163 0.001940012 0.004004772 6 6 0.009844711 0.003307303 -0.002690783 7 1 -0.003124416 -0.000080902 -0.001420422 8 17 0.001823751 0.001065149 -0.000000411 9 1 0.000572184 -0.000091173 0.001898805 10 17 -0.000296224 0.001095047 0.000762930 ------------------------------------------------------------------- Cartesian Forces: Max 0.009844711 RMS 0.003325844 Leave Link 716 at Sat Feb 6 19:39:58 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 0.004225487 RMS 0.001731989 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 = .17320D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 13 17 16 18 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01112 0.01863 0.02461 0.03612 Eigenvalues --- 0.04878 0.05754 0.06481 0.06978 0.08043 Eigenvalues --- 0.09570 0.10347 0.11764 0.14508 0.17058 Eigenvalues --- 0.18712 0.21722 0.22962 0.25226 0.29492 Eigenvalues --- 0.37389 0.41317 0.43211 0.624121000.00000 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=-3.49603486D-04 EMin= 3.70740789D-03 Quartic linear search produced a step of 0.07039. Iteration 1 RMS(Cart)= 0.03161622 RMS(Int)= 0.00091441 Iteration 2 RMS(Cart)= 0.00096474 RMS(Int)= 0.00029803 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00029802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35162 0.00061 0.00011 0.01401 0.01411 4.36573 R2 4.30749 -0.00220 0.00016 -0.01243 -0.01227 4.29521 R3 4.32905 -0.00037 0.00041 -0.00577 -0.00536 4.32369 R4 3.52277 0.00376 -0.00080 -0.00981 -0.01067 3.51210 R5 3.59071 0.00423 0.00060 0.01797 0.01856 3.60927 R6 2.65257 0.00349 -0.00003 0.01155 0.01162 2.66418 R7 3.49339 0.00167 -0.00035 -0.00980 -0.01014 3.48325 R8 2.03545 0.00034 0.00001 0.00092 0.00093 2.03639 R9 2.03860 -0.00217 0.00001 -0.00239 -0.00239 2.03622 R10 3.49179 0.00020 -0.00033 -0.01270 -0.01304 3.47876 A1 1.55833 -0.00136 0.00029 -0.00520 -0.00477 1.55356 A2 1.53745 0.00003 -0.00003 0.00578 0.00657 1.54402 A3 2.62097 -0.00281 -0.00211 -0.03618 -0.03768 2.58328 A4 2.89240 0.00279 0.00194 0.03335 0.03479 2.92720 A5 1.54869 -0.00121 0.00081 0.00895 0.00994 1.55863 A6 1.66126 0.00097 -0.00043 -0.00388 -0.00454 1.65672 A7 1.73913 0.00232 0.00074 0.01533 0.01630 1.75543 A8 1.47639 0.00113 -0.00013 0.00195 0.00241 1.47879 A9 2.06600 -0.00039 -0.00053 -0.01006 -0.01054 2.05546 A10 1.97010 0.00077 0.00003 -0.00331 -0.00332 1.96678 A11 2.12147 -0.00135 0.00034 0.00015 0.00108 2.12255 A12 2.09081 0.00132 -0.00063 -0.00657 -0.00773 2.08308 A13 1.90981 -0.00017 0.00025 0.00815 0.00837 1.91818 A14 1.95205 0.00061 -0.00019 -0.00378 -0.00408 1.94797 A15 2.12931 0.00072 0.00045 0.01043 0.01085 2.14017 A16 2.08548 0.00245 -0.00072 -0.00318 -0.00430 2.08118 A17 2.12494 -0.00194 0.00041 -0.00232 -0.00151 2.12343 A18 1.90769 -0.00091 0.00027 0.00511 0.00536 1.91304 D1 1.03256 0.00328 -0.00163 0.00032 -0.00065 1.03191 D2 -1.23031 0.00311 -0.00151 0.00150 0.00063 -1.22968 D3 2.53969 -0.00119 0.00081 0.01031 0.01098 2.55066 D4 0.27682 -0.00136 0.00093 0.01150 0.01225 0.28907 D5 -0.76868 0.00061 -0.00172 -0.01873 -0.02041 -0.78909 D6 -3.03155 0.00045 -0.00160 -0.01755 -0.01913 -3.05068 D7 -0.97026 0.00176 0.00268 0.01950 0.02252 -0.94774 D8 1.33534 0.00181 0.00338 0.03472 0.03842 1.37376 D9 -2.85172 -0.00026 0.00078 0.01263 0.01349 -2.83824 D10 -0.54613 -0.00021 0.00148 0.02785 0.02939 -0.51674 D11 0.06783 0.00034 -0.00213 -0.02509 -0.02723 0.04059 D12 2.37342 0.00040 -0.00143 -0.00987 -0.01133 2.36209 D13 0.15007 -0.00008 -0.00019 0.00109 0.00080 0.15088 D14 -2.34227 0.00091 -0.00021 0.00000 -0.00024 -2.34251 D15 2.65027 -0.00049 -0.00018 0.00697 0.00670 2.65697 D16 0.15793 0.00050 -0.00021 0.00588 0.00565 0.16358 Item Value Threshold Converged? Maximum Force 0.004225 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.146522 0.001800 NO RMS Displacement 0.032382 0.001200 NO Predicted change in Energy=-1.795326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:58 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 -1.018179 0.364179 0.014612 2 17 0 -0.916438 -1.918398 0.356259 3 17 0 -3.283740 0.244197 0.152611 4 17 0 1.160317 0.295122 -0.681313 5 6 0 -1.085955 2.067421 0.755202 6 6 0 -0.988968 2.155058 -0.648550 7 1 0 -0.039286 2.396925 -1.096491 8 17 0 0.301910 2.582139 1.853605 9 1 0 -2.028908 2.275458 1.233533 10 17 0 -2.350325 2.857697 -1.669257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.310245 0.000000 3 Cl 2.272930 3.212851 0.000000 4 Cl 2.287996 3.207669 4.521910 0.000000 5 C 1.858521 4.009320 2.918480 3.201617 0.000000 6 C 1.909944 4.196183 3.091801 2.842510 1.409825 7 H 2.514923 4.637014 4.089130 2.455401 2.152407 8 Cl 3.169207 4.897066 4.606109 3.520386 1.843256 9 H 2.482001 4.426695 2.620881 4.214205 1.077609 10 Cl 3.290541 5.382363 3.319767 4.457290 2.846255 6 7 8 9 10 6 C 0.000000 7 H 1.077519 0.000000 8 Cl 2.847726 2.975531 0.000000 9 H 2.153650 3.066328 2.431307 0.000000 10 Cl 1.840879 2.425134 4.418239 2.978002 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7062298 0.6177863 0.4581454 Leave Link 202 at Sat Feb 6 19:39:58 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.6235612947 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 19:39:58 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 82926 NUsed= 87472 NTot= 87504 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:59 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 19:39:59 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= -3868.47215802255 Leave Link 401 at Sat Feb 6 19:40:00 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87369 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113888. IEnd= 147295 IEndB= 147295 NGot= 33554432 MDV= 10409031 LenX= 10409031 LenY= 10395134 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26343963072 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26343963072 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.83D-04 MaxDP=1.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26413714193 Delta-E= -0.000697511211 Rises=F Damp=F DIIS: error= 2.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26413714193 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 2.77D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.36D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03 Coeff-Com: 0.600D-03 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.599D-03 0.999D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.45D-03 DE=-6.98D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26410173999 Delta-E= 0.000035401939 Rises=F Damp=F DIIS: error= 9.75D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26413714193 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 9.75D-04 EMaxC= 1.00D-01 BMatC= 8.63D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.667D-02 0.753D+00 0.254D+00 Coeff-En: 0.000D+00 0.726D+00 0.274D+00 Coeff: -0.162D-02 0.732D+00 0.269D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.72D-05 MaxDP=1.77D-03 DE= 3.54D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26413098067 Delta-E= -0.000029240674 Rises=F Damp=F DIIS: error= 8.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26413714193 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 8.54D-04 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 2.55D-01 WtEn= 7.45D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.706D-02 0.510D+00 0.282D+00 0.214D+00 Coeff-En: 0.000D+00 0.267D+00 0.299D+00 0.435D+00 Coeff: -0.180D-02 0.329D+00 0.295D+00 0.378D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.16D-05 MaxDP=1.92D-03 DE=-2.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26414474892 Delta-E= -0.000013768255 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26414474892 IErMin= 2 ErrMin= 2.77D-04 ErrMax= 6.05D-04 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 2.89D-01 WtEn= 7.11D-01 Coeff-Com: -0.375D-03-0.322D-01 0.372D-01 0.442D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.411D+00 0.589D+00 Coeff: -0.108D-03-0.930D-02 0.108D-01 0.420D+00 0.579D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=1.10D-03 DE=-1.38D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26416178107 Delta-E= -0.000017032147 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26416178107 IErMin= 6 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.553D-01-0.271D-01 0.223D+00 0.358D+00 0.501D+00 Coeff: 0.272D-03-0.553D-01-0.271D-01 0.223D+00 0.358D+00 0.501D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=2.27D-04 DE=-1.70D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26416220078 Delta-E= -0.000000419708 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26416220078 IErMin= 7 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.155D-01-0.215D-01-0.141D-01 0.908D-02 0.199D+00 Coeff-Com: 0.842D+00 Coeff: 0.209D-03-0.155D-01-0.215D-01-0.141D-01 0.908D-02 0.199D+00 Coeff: 0.842D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=7.71D-05 DE=-4.20D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26416226074 Delta-E= -0.000000059967 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26416226074 IErMin= 8 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-05 0.111D-01-0.144D-02-0.845D-01-0.114D+00-0.553D-01 Coeff-Com: 0.437D+00 0.807D+00 Coeff: 0.723D-05 0.111D-01-0.144D-02-0.845D-01-0.114D+00-0.553D-01 Coeff: 0.437D+00 0.807D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=5.98D-05 DE=-6.00D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26416228510 Delta-E= -0.000000024358 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26416228510 IErMin= 9 ErrMin= 5.50D-06 ErrMax= 5.50D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-04 0.967D-02 0.732D-02-0.330D-01-0.488D-01-0.864D-01 Coeff-Com: -0.109D+00 0.370D+00 0.890D+00 Coeff: -0.587D-04 0.967D-02 0.732D-02-0.330D-01-0.488D-01-0.864D-01 Coeff: -0.109D+00 0.370D+00 0.890D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=3.65D-05 DE=-2.44D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26416229171 Delta-E= -0.000000006607 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26416229171 IErMin=10 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-04 0.275D-02 0.311D-02-0.186D-02-0.656D-02-0.314D-01 Coeff-Com: -0.106D+00 0.512D-01 0.388D+00 0.700D+00 Coeff: -0.272D-04 0.275D-02 0.311D-02-0.186D-02-0.656D-02-0.314D-01 Coeff: -0.106D+00 0.512D-01 0.388D+00 0.700D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=8.33D-06 DE=-6.61D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26416229234 Delta-E= -0.000000000631 Rises=F Damp=F DIIS: error= 8.32D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26416229234 IErMin=11 ErrMin= 8.32D-07 ErrMax= 8.32D-07 EMaxC= 1.00D-01 BMatC= 8.41D-11 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-05-0.122D-02-0.421D-03 0.818D-02 0.916D-02 0.550D-02 Coeff-Com: -0.247D-01-0.735D-01-0.272D-01 0.356D+00 0.748D+00 Coeff: 0.224D-05-0.122D-02-0.421D-03 0.818D-02 0.916D-02 0.550D-02 Coeff: -0.247D-01-0.735D-01-0.272D-01 0.356D+00 0.748D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=3.33D-06 DE=-6.31D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26416229246 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26416229246 IErMin=12 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 7.75D-12 BMatP= 8.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05-0.681D-03-0.285D-03 0.317D-02 0.412D-02 0.425D-02 Coeff-Com: -0.223D-02-0.307D-01-0.352D-01 0.718D-01 0.272D+00 0.713D+00 Coeff: 0.303D-05-0.681D-03-0.285D-03 0.317D-02 0.412D-02 0.425D-02 Coeff: -0.223D-02-0.307D-01-0.352D-01 0.718D-01 0.272D+00 0.713D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=5.01D-07 DE=-1.23D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26416229248 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26416229248 IErMin=13 ErrMin= 4.40D-08 ErrMax= 4.40D-08 EMaxC= 1.00D-01 BMatC= 4.85D-13 BMatP= 7.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-06-0.749D-04-0.574D-04-0.159D-03 0.477D-04 0.925D-03 Coeff-Com: 0.414D-02-0.660D-04-0.127D-01-0.352D-01-0.753D-02 0.354D+00 Coeff-Com: 0.697D+00 Coeff: 0.780D-06-0.749D-04-0.574D-04-0.159D-03 0.477D-04 0.925D-03 Coeff: 0.414D-02-0.660D-04-0.127D-01-0.352D-01-0.753D-02 0.354D+00 Coeff: 0.697D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.47D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26416229250 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26416229250 IErMin=13 ErrMin= 4.40D-08 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 4.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-06 0.813D-04 0.154D-04-0.431D-03-0.579D-03-0.475D-03 Coeff-Com: 0.961D-03 0.450D-02 0.260D-02-0.163D-01-0.418D-01-0.266D-01 Coeff-Com: 0.179D+00 0.899D+00 Coeff: -0.276D-06 0.813D-04 0.154D-04-0.431D-03-0.579D-03-0.475D-03 Coeff: 0.961D-03 0.450D-02 0.260D-02-0.163D-01-0.418D-01-0.266D-01 Coeff: 0.179D+00 0.899D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=1.06D-07 DE=-2.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26416229 A.U. after 14 cycles Convg = 0.8681D-08 -V/T = 2.0036 KE= 3.854204586643D+03 PE=-1.166037776923D+04 EE= 2.719285458999D+03 Leave Link 502 at Sat Feb 6 19:40:26 2010, MaxMem= 33554432 cpu: 25.5 (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 19:40:26 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 19:40:26 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 19:40:34 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.88014822D+00 6.34448911D-01 9.30770966D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001482296 -0.006602013 -0.007577355 2 17 0.000487991 0.000796588 0.002298320 3 17 0.001546300 -0.000035760 0.000623906 4 17 -0.000358701 -0.000566212 0.000307654 5 6 -0.010925380 0.002099539 -0.000545341 6 6 0.010563235 0.001047983 0.003780111 7 1 -0.002216589 -0.000046092 -0.002016350 8 17 0.002810061 0.001723322 0.000888303 9 1 0.000969832 0.000191293 0.002314991 10 17 -0.001394454 0.001391352 -0.000074240 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925380 RMS 0.003626651 Leave Link 716 at Sat Feb 6 19:40:34 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 0.004640225 RMS 0.001629583 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 = .16296D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 13 17 16 18 19 DE= -2.70D-04 DEPred=-1.80D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 9.90D-02 DXNew= 4.3940D-01 2.9707D-01 Trust test= 1.50D+00 RLast= 9.90D-02 DXMaxT set to 2.97D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.00971 0.01712 0.02465 0.03585 Eigenvalues --- 0.04952 0.05474 0.05993 0.07067 0.08288 Eigenvalues --- 0.09575 0.09743 0.11849 0.13905 0.16174 Eigenvalues --- 0.18621 0.20519 0.21770 0.25680 0.29571 Eigenvalues --- 0.35206 0.37744 0.43564 0.658711000.00000 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=-4.21384806D-04 EMin= 5.13262631D-03 Quartic linear search produced a step of 0.92793. Iteration 1 RMS(Cart)= 0.03842548 RMS(Int)= 0.00111935 Iteration 2 RMS(Cart)= 0.00086443 RMS(Int)= 0.00032581 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00032580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36573 -0.00043 0.01310 0.00533 0.01842 4.38415 R2 4.29521 -0.00151 -0.01139 -0.02273 -0.03412 4.26110 R3 4.32369 -0.00041 -0.00497 -0.01740 -0.02237 4.30131 R4 3.51210 0.00464 -0.00990 0.00690 -0.00303 3.50907 R5 3.60927 0.00217 0.01722 -0.00613 0.01109 3.62036 R6 2.66418 -0.00007 0.01078 0.00467 0.01549 2.67967 R7 3.48325 0.00312 -0.00941 0.00524 -0.00417 3.47908 R8 2.03639 0.00022 0.00087 0.00001 0.00088 2.03726 R9 2.03622 -0.00113 -0.00222 -0.00101 -0.00322 2.03299 R10 3.47876 0.00160 -0.01210 -0.00109 -0.01318 3.46557 A1 1.55356 -0.00104 -0.00442 -0.00426 -0.00830 1.54525 A2 1.54402 0.00046 0.00609 0.01170 0.01944 1.56347 A3 2.58328 -0.00227 -0.03497 -0.01764 -0.05210 2.53119 A4 2.92720 0.00320 0.03229 0.01796 0.04990 2.97710 A5 1.55863 -0.00150 0.00922 -0.00437 0.00501 1.56364 A6 1.65672 0.00045 -0.00421 -0.00522 -0.00940 1.64732 A7 1.75543 0.00198 0.01512 0.00158 0.01740 1.77283 A8 1.47879 0.00105 0.00223 0.00152 0.00452 1.48332 A9 2.05546 0.00007 -0.00978 0.00024 -0.00958 2.04588 A10 1.96678 0.00105 -0.00308 -0.00635 -0.00939 1.95739 A11 2.12255 -0.00124 0.00100 -0.00603 -0.00489 2.11766 A12 2.08308 0.00158 -0.00717 0.01067 0.00342 2.08650 A13 1.91818 -0.00061 0.00777 0.00256 0.01023 1.92841 A14 1.94797 0.00026 -0.00379 -0.00673 -0.01049 1.93749 A15 2.14017 0.00002 0.01007 0.00454 0.01451 2.15468 A16 2.08118 0.00228 -0.00399 0.01499 0.01089 2.09207 A17 2.12343 -0.00237 -0.00140 -0.01103 -0.01226 2.11117 A18 1.91304 -0.00054 0.00497 -0.00264 0.00230 1.91534 D1 1.03191 0.00341 -0.00060 0.02567 0.02510 1.05701 D2 -1.22968 0.00318 0.00058 0.02813 0.02868 -1.20100 D3 2.55066 -0.00073 0.01019 0.01228 0.02233 2.57300 D4 0.28907 -0.00096 0.01137 0.01475 0.02591 0.31498 D5 -0.78909 0.00050 -0.01894 0.01041 -0.00824 -0.79732 D6 -3.05068 0.00027 -0.01775 0.01288 -0.00465 -3.05533 D7 -0.94774 0.00216 0.02089 0.00158 0.02255 -0.92519 D8 1.37376 0.00161 0.03565 -0.00596 0.02980 1.40356 D9 -2.83824 -0.00003 0.01251 0.01922 0.03181 -2.80642 D10 -0.51674 -0.00058 0.02728 0.01168 0.03906 -0.47768 D11 0.04059 0.00057 -0.02527 0.01987 -0.00549 0.03510 D12 2.36209 0.00003 -0.01051 0.01233 0.00176 2.36385 D13 0.15088 -0.00011 0.00075 0.00958 0.01031 0.16118 D14 -2.34251 0.00113 -0.00022 0.00794 0.00770 -2.33481 D15 2.65697 -0.00078 0.00621 0.02351 0.02976 2.68673 D16 0.16358 0.00045 0.00524 0.02187 0.02716 0.19074 Item Value Threshold Converged? Maximum Force 0.004640 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.172094 0.001800 NO RMS Displacement 0.038732 0.001200 NO Predicted change in Energy=-3.141725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:34 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 -1.008473 0.366421 0.003917 2 17 0 -0.919963 -1.909085 0.447328 3 17 0 -3.257932 0.237352 0.091903 4 17 0 1.147662 0.291897 -0.721631 5 6 0 -1.089563 2.061499 0.757760 6 6 0 -0.990607 2.166021 -0.652939 7 1 0 -0.044422 2.401273 -1.107656 8 17 0 0.301403 2.562686 1.854796 9 1 0 -2.035938 2.247244 1.239543 10 17 0 -2.351740 2.894490 -1.642812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.319994 0.000000 3 Cl 2.254876 3.193684 0.000000 4 Cl 2.276157 3.238187 4.480410 0.000000 5 C 1.856918 3.986310 2.910791 3.213295 0.000000 6 C 1.915813 4.221619 3.068439 2.844161 1.418022 7 H 2.511097 4.665161 4.055631 2.453476 2.165073 8 Cl 3.156756 4.844526 4.602590 3.537035 1.841049 9 H 2.473854 4.375852 2.617253 4.219585 1.078074 10 Cl 3.302607 5.430746 3.300121 4.457340 2.837201 6 7 8 9 10 6 C 0.000000 7 H 1.075814 0.000000 8 Cl 2.848748 2.986933 0.000000 9 H 2.163516 3.082078 2.437458 0.000000 10 Cl 1.833903 2.419375 4.402559 2.970964 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7141986 0.6151345 0.4589421 Leave Link 202 at Sat Feb 6 19:40:34 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1220.2887439436 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 19:40:34 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:35 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46844433618 Leave Link 401 at Sat Feb 6 19:40:37 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26351655007 DIIS: error= 3.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26351655007 IErMin= 1 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.65D-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=8.04D-04 MaxDP=1.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26448687697 Delta-E= -0.000970326908 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26448687697 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.284D-02 0.997D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.283D-02 0.997D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=2.76D-03 DE=-9.70D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26441004204 Delta-E= 0.000076834931 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26448687697 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 2.13D-05 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.603D-02 0.764D+00 0.242D+00 Coeff-En: 0.000D+00 0.757D+00 0.243D+00 Coeff: -0.124D-02 0.759D+00 0.243D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.98D-03 DE= 7.68D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26448268938 Delta-E= -0.000072647339 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26448687697 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.648D-02 0.503D+00 0.265D+00 0.238D+00 Coeff-En: 0.000D+00 0.293D+00 0.248D+00 0.459D+00 Coeff: -0.154D-02 0.343D+00 0.252D+00 0.406D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.34D-03 DE=-7.26D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26449618079 Delta-E= -0.000013491403 Rises=F Damp=F DIIS: error= 8.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26449618079 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 8.81D-04 EMaxC= 1.00D-01 BMatC= 5.30D-05 BMatP= 2.13D-05 IDIUse=3 WtCom= 2.52D-01 WtEn= 7.48D-01 Coeff-Com: -0.110D-02 0.252D-01 0.205D-01 0.449D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.443D+00 0.557D+00 Coeff: -0.277D-03 0.635D-02 0.517D-02 0.445D+00 0.544D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=1.30D-03 DE=-1.35D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26452647328 Delta-E= -0.000030292499 Rises=F Damp=F DIIS: error= 9.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26452647328 IErMin= 6 ErrMin= 9.03D-05 ErrMax= 9.03D-05 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 2.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.623D-01-0.283D-01 0.226D+00 0.344D+00 0.521D+00 Coeff: 0.317D-03-0.623D-01-0.283D-01 0.226D+00 0.344D+00 0.521D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.12D-04 DE=-3.03D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26452723212 Delta-E= -0.000000758837 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26452723212 IErMin= 7 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 7.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.272D-01-0.184D-01-0.863D-02 0.338D-02 0.159D+00 Coeff-Com: 0.891D+00 Coeff: 0.340D-03-0.272D-01-0.184D-01-0.863D-02 0.338D-02 0.159D+00 Coeff: 0.891D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=1.02D-04 DE=-7.59D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26452741274 Delta-E= -0.000000180622 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26452741274 IErMin= 8 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 5.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04 0.116D-01 0.532D-02-0.943D-01-0.126D+00-0.126D+00 Coeff-Com: 0.407D+00 0.922D+00 Coeff: 0.269D-04 0.116D-01 0.532D-02-0.943D-01-0.126D+00-0.126D+00 Coeff: 0.407D+00 0.922D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=8.62D-05 DE=-1.81D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26452748158 Delta-E= -0.000000068834 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26452748158 IErMin= 9 ErrMin= 9.09D-06 ErrMax= 9.09D-06 EMaxC= 1.00D-01 BMatC= 8.03D-09 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-04 0.121D-01 0.899D-02-0.421D-01-0.537D-01-0.942D-01 Coeff-Com: -0.419D-01 0.441D+00 0.770D+00 Coeff: -0.671D-04 0.121D-01 0.899D-02-0.421D-01-0.537D-01-0.942D-01 Coeff: -0.419D-01 0.441D+00 0.770D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=3.27D-05 DE=-6.88D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26452749510 Delta-E= -0.000000013523 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26452749510 IErMin=10 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 8.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.216D-02 0.118D-02 0.437D-03-0.171D-02-0.133D-01 Coeff-Com: -0.609D-01 0.148D-01 0.199D+00 0.859D+00 Coeff: -0.248D-04 0.216D-02 0.118D-02 0.437D-03-0.171D-02-0.133D-01 Coeff: -0.609D-01 0.148D-01 0.199D+00 0.859D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=9.33D-06 DE=-1.35D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26452749654 Delta-E= -0.000000001444 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26452749654 IErMin=11 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.153D-02-0.156D-02 0.105D-01 0.114D-01 0.140D-01 Coeff-Com: -0.224D-01-0.948D-01-0.723D-01 0.491D+00 0.665D+00 Coeff: 0.131D-05-0.153D-02-0.156D-02 0.105D-01 0.114D-01 0.140D-01 Coeff: -0.224D-01-0.948D-01-0.723D-01 0.491D+00 0.665D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=3.16D-06 DE=-1.44D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26452749676 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 4.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26452749676 IErMin=12 ErrMin= 4.37D-07 ErrMax= 4.37D-07 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-05-0.842D-03-0.603D-03 0.316D-02 0.394D-02 0.640D-02 Coeff-Com: 0.233D-02-0.338D-01-0.555D-01 0.412D-01 0.226D+00 0.807D+00 Coeff: 0.353D-05-0.842D-03-0.603D-03 0.316D-02 0.394D-02 0.640D-02 Coeff: 0.233D-02-0.338D-01-0.555D-01 0.412D-01 0.226D+00 0.807D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.95D-08 MaxDP=1.29D-06 DE=-2.16D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26452749682 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26452749682 IErMin=13 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D-06-0.505D-04 0.422D-04-0.710D-03-0.602D-03 0.651D-04 Coeff-Com: 0.606D-02 0.361D-02-0.141D-01-0.765D-01-0.184D-01 0.406D+00 Coeff-Com: 0.694D+00 Coeff: 0.952D-06-0.505D-04 0.422D-04-0.710D-03-0.602D-03 0.651D-04 Coeff: 0.606D-02 0.361D-02-0.141D-01-0.765D-01-0.184D-01 0.406D+00 Coeff: 0.694D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=4.63D-07 DE=-6.37D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26452749682 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.64D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26452749682 IErMin=14 ErrMin= 5.64D-08 ErrMax= 5.64D-08 EMaxC= 1.00D-01 BMatC= 5.33D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-06 0.114D-03 0.101D-03-0.768D-03-0.877D-03-0.102D-02 Coeff-Com: 0.196D-02 0.728D-02 0.319D-02-0.373D-01-0.467D-01 0.291D-01 Coeff-Com: 0.308D+00 0.737D+00 Coeff: -0.176D-06 0.114D-03 0.101D-03-0.768D-03-0.877D-03-0.102D-02 Coeff: 0.196D-02 0.728D-02 0.319D-02-0.373D-01-0.467D-01 0.291D-01 Coeff: 0.308D+00 0.737D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.99D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26452749682 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26452749682 IErMin=15 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 5.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-06 0.503D-04 0.305D-04-0.171D-03-0.226D-03-0.372D-03 Coeff-Com: -0.797D-04 0.192D-02 0.282D-02-0.210D-02-0.127D-01-0.400D-01 Coeff-Com: 0.229D-02 0.171D+00 0.878D+00 Coeff: -0.230D-06 0.503D-04 0.305D-04-0.171D-03-0.226D-03-0.372D-03 Coeff: -0.797D-04 0.192D-02 0.282D-02-0.210D-02-0.127D-01-0.400D-01 Coeff: 0.229D-02 0.171D+00 0.878D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.07D-09 MaxDP=7.40D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26452750 A.U. after 15 cycles Convg = 0.6074D-08 -V/T = 2.0036 KE= 3.854217446875D+03 PE=-1.166372439961D+04 EE= 2.720953681293D+03 Leave Link 502 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 28.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:41:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:41:12 2010, MaxMem= 33554432 cpu: 7.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.85517475D+00 6.44319750D-01 8.27406936D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002327626 -0.007071920 -0.007061019 2 17 0.001902876 0.002031743 0.001983745 3 17 -0.001838497 -0.000330455 0.000400917 4 17 0.001003819 -0.001172390 -0.000272902 5 6 -0.008213210 0.000932149 -0.006249506 6 6 0.008903481 -0.000880421 0.010637238 7 1 -0.000794479 0.001065366 -0.001180055 8 17 0.002820182 0.001960253 0.001546614 9 1 0.001484821 0.001558453 0.001978364 10 17 -0.002941367 0.001907223 -0.001783396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010637238 RMS 0.003937099 Leave Link 716 at Sat Feb 6 19:41:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005403463 RMS 0.001828187 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 = .18282D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 14 15 13 17 16 18 19 20 DE= -3.65D-04 DEPred=-3.14D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.9962D-01 4.0304D-01 Trust test= 1.16D+00 RLast= 1.34D-01 DXMaxT set to 4.03D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.01071 0.02018 0.02435 0.03507 Eigenvalues --- 0.04540 0.05354 0.06428 0.06817 0.07853 Eigenvalues --- 0.08728 0.09720 0.11885 0.12473 0.14721 Eigenvalues --- 0.17844 0.20756 0.21402 0.25698 0.29939 Eigenvalues --- 0.31211 0.37668 0.43125 1.387121000.00000 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=-2.70782716D-04 EMin= 6.40324490D-03 Quartic linear search produced a step of 0.27032. Iteration 1 RMS(Cart)= 0.02458427 RMS(Int)= 0.00149474 Iteration 2 RMS(Cart)= 0.00260034 RMS(Int)= 0.00038130 Iteration 3 RMS(Cart)= 0.00002252 RMS(Int)= 0.00038102 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38415 -0.00154 0.00498 0.00897 0.01395 4.39810 R2 4.26110 0.00186 -0.00922 -0.00002 -0.00924 4.25186 R3 4.30131 0.00108 -0.00605 0.00312 -0.00292 4.29839 R4 3.50907 0.00487 -0.00082 0.00544 0.00457 3.51364 R5 3.62036 0.00170 0.00300 0.02643 0.02935 3.64971 R6 2.67967 -0.00540 0.00419 0.00587 0.01022 2.68990 R7 3.47908 0.00358 -0.00113 -0.00072 -0.00185 3.47723 R8 2.03726 -0.00015 0.00024 -0.00079 -0.00056 2.03671 R9 2.03299 0.00003 -0.00087 -0.00539 -0.00626 2.02673 R10 3.46557 0.00390 -0.00356 -0.00166 -0.00522 3.46035 A1 1.54525 -0.00111 -0.00224 0.00029 -0.00212 1.54313 A2 1.56347 -0.00026 0.00526 0.00088 0.00700 1.57047 A3 2.53119 -0.00137 -0.01408 -0.01901 -0.03221 2.49898 A4 2.97710 0.00383 0.01349 0.01980 0.03259 3.00968 A5 1.56364 -0.00039 0.00135 0.00699 0.00840 1.57204 A6 1.64732 0.00019 -0.00254 -0.00112 -0.00409 1.64323 A7 1.77283 0.00183 0.00470 0.00626 0.01120 1.78403 A8 1.48332 0.00222 0.00122 0.00365 0.00558 1.48889 A9 2.04588 0.00042 -0.00259 -0.00234 -0.00486 2.04102 A10 1.95739 0.00117 -0.00254 0.00626 0.00371 1.96110 A11 2.11766 -0.00067 -0.00132 -0.00188 -0.00243 2.11523 A12 2.08650 0.00077 0.00092 -0.00655 -0.00642 2.08007 A13 1.92841 -0.00099 0.00277 0.00046 0.00318 1.93158 A14 1.93749 0.00005 -0.00283 0.00703 0.00408 1.94157 A15 2.15468 -0.00034 0.00392 0.00561 0.00953 2.16421 A16 2.09207 0.00073 0.00294 -0.00698 -0.00445 2.08762 A17 2.11117 -0.00151 -0.00331 -0.00022 -0.00307 2.10810 A18 1.91534 -0.00020 0.00062 0.00043 0.00095 1.91629 D1 1.05701 0.00216 0.00678 -0.00502 0.00269 1.05970 D2 -1.20100 0.00206 0.00775 -0.00973 -0.00107 -1.20207 D3 2.57300 -0.00023 0.00604 0.00712 0.01300 2.58599 D4 0.31498 -0.00034 0.00700 0.00241 0.00924 0.32423 D5 -0.79732 0.00068 -0.00223 -0.00436 -0.00660 -0.80393 D6 -3.05533 0.00057 -0.00126 -0.00908 -0.01036 -3.06569 D7 -0.92519 0.00187 0.00610 0.03414 0.04048 -0.88471 D8 1.40356 0.00121 0.00805 0.05029 0.05862 1.46218 D9 -2.80642 0.00011 0.00860 -0.00048 0.00819 -2.79823 D10 -0.47768 -0.00055 0.01056 0.01567 0.02634 -0.45134 D11 0.03510 -0.00018 -0.00148 -0.01783 -0.01929 0.01582 D12 2.36385 -0.00084 0.00047 -0.00168 -0.00114 2.36271 D13 0.16118 -0.00020 0.00279 -0.00605 -0.00336 0.15783 D14 -2.33481 0.00159 0.00208 0.00571 0.00770 -2.32711 D15 2.68673 -0.00217 0.00805 -0.02066 -0.01267 2.67406 D16 0.19074 -0.00038 0.00734 -0.00890 -0.00161 0.18913 Item Value Threshold Converged? Maximum Force 0.005403 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.118370 0.001800 NO RMS Displacement 0.027111 0.001200 NO Predicted change in Energy=-1.558412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.004789 0.360564 -0.001760 2 17 0 -0.915952 -1.908117 0.509966 3 17 0 -3.249800 0.220845 0.051599 4 17 0 1.141831 0.275269 -0.749155 5 6 0 -1.089898 2.055529 0.757835 6 6 0 -0.993343 2.177293 -0.657090 7 1 0 -0.050202 2.423003 -1.104715 8 17 0 0.303220 2.548747 1.854109 9 1 0 -2.036505 2.242654 1.237967 10 17 0 -2.354134 2.924011 -1.628548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327374 0.000000 3 Cl 2.249987 3.192088 0.000000 4 Cl 2.274610 3.253771 4.464369 0.000000 5 C 1.859337 3.975196 2.920618 3.228151 0.000000 6 C 1.931345 4.249539 3.069451 2.860968 1.423433 7 H 2.526144 4.702693 4.052653 2.481960 2.164509 8 Cl 3.153297 4.812145 4.614339 3.556537 1.840071 9 H 2.478633 4.360564 2.639558 4.233329 1.077778 10 Cl 3.322413 5.476410 3.306390 4.473358 2.836789 6 7 8 9 10 6 C 0.000000 7 H 1.072500 0.000000 8 Cl 2.850469 2.982509 0.000000 9 H 2.164185 3.076700 2.438778 0.000000 10 Cl 1.831139 2.415267 4.396732 2.963451 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7172482 0.6099032 0.4570948 Leave Link 202 at Sat Feb 6 19:41:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.4639787243 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:41:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:13 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46863456035 Leave Link 401 at Sat Feb 6 19:41:15 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26417169814 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26417169814 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 9.60D-04 BMatP= 9.60D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.64D-04 MaxDP=1.31D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26460524945 Delta-E= -0.000433551302 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26460524945 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 9.60D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.132D+00 0.868D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.130D+00 0.870D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=7.89D-03 DE=-4.34D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26300528268 Delta-E= 0.001599966765 Rises=F Damp=F DIIS: error= 7.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26460524945 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 7.50D-03 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.31D-04 IDIUse=3 WtCom= 1.04D-01 WtEn= 8.96D-01 Coeff-Com: 0.226D-04 0.833D+00 0.167D+00 Coeff-En: 0.000D+00 0.886D+00 0.114D+00 Coeff: 0.234D-05 0.880D+00 0.120D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=3.78D-03 DE= 1.60D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26451882713 Delta-E= -0.001513544445 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26460524945 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 2.27D-03 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 1.31D-04 IDIUse=3 WtCom= 1.73D-01 WtEn= 8.27D-01 Coeff-Com: -0.693D-02 0.542D+00-0.511D-01 0.516D+00 Coeff-En: 0.000D+00 0.611D+00 0.000D+00 0.389D+00 Coeff: -0.120D-02 0.599D+00-0.886D-02 0.411D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=2.81D-03 DE=-1.51D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26469004897 Delta-E= -0.000171221840 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26469004897 IErMin= 5 ErrMin= 5.11D-05 ErrMax= 5.11D-05 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 1.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.437D-01 0.489D-01-0.152D+00 0.106D+01 Coeff: -0.155D-02 0.437D-01 0.489D-01-0.152D+00 0.106D+01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.62D-04 DE=-1.71D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26469077306 Delta-E= -0.000000724091 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26469077306 IErMin= 6 ErrMin= 2.96D-05 ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 4.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.559D-01 0.326D-01-0.162D+00 0.604D+00 0.581D+00 Coeff: 0.138D-03-0.559D-01 0.326D-01-0.162D+00 0.604D+00 0.581D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=9.25D-05 DE=-7.24D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26469099957 Delta-E= -0.000000226512 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26469099957 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.182D-01-0.229D-02-0.929D-02-0.346D-01 0.125D+00 Coeff-Com: 0.939D+00 Coeff: 0.257D-03-0.182D-01-0.229D-02-0.929D-02-0.346D-01 0.125D+00 Coeff: 0.939D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=5.89D-05 DE=-2.27D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26469105784 Delta-E= -0.000000058266 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26469105784 IErMin= 8 ErrMin= 9.49D-06 ErrMax= 9.49D-06 EMaxC= 1.00D-01 BMatC= 5.41D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-04 0.911D-02-0.971D-02 0.434D-01-0.196D+00-0.115D+00 Coeff-Com: 0.430D+00 0.838D+00 Coeff: 0.636D-04 0.911D-02-0.971D-02 0.434D-01-0.196D+00-0.115D+00 Coeff: 0.430D+00 0.838D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.35D-05 DE=-5.83D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26469108129 Delta-E= -0.000000023452 Rises=F Damp=F DIIS: error= 4.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26469108129 IErMin= 9 ErrMin= 4.45D-06 ErrMax= 4.45D-06 EMaxC= 1.00D-01 BMatC= 9.86D-10 BMatP= 5.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.987D-02-0.327D-02 0.221D-01-0.746D-01-0.939D-01 Coeff-Com: -0.136D+00 0.407D+00 0.868D+00 Coeff: -0.527D-04 0.987D-02-0.327D-02 0.221D-01-0.746D-01-0.939D-01 Coeff: -0.136D+00 0.407D+00 0.868D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.66D-05 DE=-2.35D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26469108700 Delta-E= -0.000000005711 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26469108700 IErMin=10 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 9.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-04 0.355D-02-0.645D-03 0.527D-02-0.893D-02-0.291D-01 Coeff-Com: -0.116D+00 0.645D-01 0.388D+00 0.694D+00 Coeff: -0.341D-04 0.355D-02-0.645D-03 0.527D-02-0.893D-02-0.291D-01 Coeff: -0.116D+00 0.645D-01 0.388D+00 0.694D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=6.92D-06 DE=-5.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26469108765 Delta-E= -0.000000000654 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26469108765 IErMin=11 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-05-0.811D-03 0.502D-03-0.301D-02 0.141D-01 0.820D-02 Coeff-Com: -0.201D-01-0.714D-01-0.196D-01 0.310D+00 0.782D+00 Coeff: -0.219D-05-0.811D-03 0.502D-03-0.301D-02 0.141D-01 0.820D-02 Coeff: -0.201D-01-0.714D-01-0.196D-01 0.310D+00 0.782D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=2.99D-06 DE=-6.54D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26469108772 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26469108772 IErMin=11 ErrMin= 4.10D-07 ErrMax= 8.05D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-05-0.747D-03 0.423D-03-0.199D-02 0.664D-02 0.621D-02 Coeff-Com: 0.597D-02-0.336D-01-0.499D-01 0.146D-01 0.292D+00 0.761D+00 Coeff: 0.300D-05-0.747D-03 0.423D-03-0.199D-02 0.664D-02 0.621D-02 Coeff: 0.597D-02-0.336D-01-0.499D-01 0.146D-01 0.292D+00 0.761D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.75D-08 MaxDP=8.63D-07 DE=-6.28D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26469108774 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26469108774 IErMin=13 ErrMin= 8.38D-08 ErrMax= 8.38D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-05-0.241D-03 0.132D-03-0.480D-03 0.860D-03 0.167D-02 Coeff-Com: 0.702D-02-0.550D-02-0.239D-01-0.462D-01 0.287D-01 0.405D+00 Coeff-Com: 0.632D+00 Coeff: 0.177D-05-0.241D-03 0.132D-03-0.480D-03 0.860D-03 0.167D-02 Coeff: 0.702D-02-0.550D-02-0.239D-01-0.462D-01 0.287D-01 0.405D+00 Coeff: 0.632D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.93D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26469108776 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26469108776 IErMin=14 ErrMin= 7.78D-08 ErrMax= 7.78D-08 EMaxC= 1.00D-01 BMatC= 4.77D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-06 0.912D-04-0.696D-04 0.308D-03-0.115D-02-0.846D-03 Coeff-Com: 0.978D-03 0.557D-02 0.305D-02-0.153D-01-0.519D-01-0.403D-01 Coeff-Com: 0.183D+00 0.917D+00 Coeff: -0.124D-06 0.912D-04-0.696D-04 0.308D-03-0.115D-02-0.846D-03 Coeff: 0.978D-03 0.557D-02 0.305D-02-0.153D-01-0.519D-01-0.403D-01 Coeff: 0.183D+00 0.917D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.42D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26469108778 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26469108778 IErMin=15 ErrMin= 1.21D-08 ErrMax= 1.21D-08 EMaxC= 1.00D-01 BMatC= 8.08D-15 BMatP= 4.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-06 0.436D-04-0.275D-04 0.116D-03-0.357D-03-0.363D-03 Coeff-Com: -0.283D-03 0.171D-02 0.264D-02 0.541D-03-0.151D-01-0.433D-01 Coeff-Com: -0.115D-01 0.227D+00 0.838D+00 Coeff: -0.196D-06 0.436D-04-0.275D-04 0.116D-03-0.357D-03-0.363D-03 Coeff: -0.283D-03 0.171D-02 0.264D-02 0.541D-03-0.151D-01-0.433D-01 Coeff: -0.115D-01 0.227D+00 0.838D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.09D-09 MaxDP=4.55D-08 DE=-2.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26469109 A.U. after 15 cycles Convg = 0.3085D-08 -V/T = 2.0037 KE= 3.854195971733D+03 PE=-1.166005329131D+04 EE= 2.719128649762D+03 Leave Link 502 at Sat Feb 6 19:41:42 2010, MaxMem= 33554432 cpu: 27.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:41:42 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 19:41:42 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 19:41:49 2010, MaxMem= 33554432 cpu: 6.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.84117027D+00 6.76264807D-01 7.58498576D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002592628 -0.004274908 -0.007670726 2 17 0.002333942 0.003346858 0.001788401 3 17 -0.002185425 0.000071509 0.000179253 4 17 0.000342905 -0.000544513 -0.000293582 5 6 -0.008129866 0.000362083 -0.010580023 6 6 0.007847587 -0.004267190 0.016885215 7 1 0.001722821 0.000631820 -0.002542402 8 17 0.002933920 0.001930210 0.001735343 9 1 0.001205770 0.001113096 0.002530435 10 17 -0.003479025 0.001631036 -0.002031914 ------------------------------------------------------------------- Cartesian Forces: Max 0.016885215 RMS 0.004848466 Leave Link 716 at Sat Feb 6 19:41:49 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 0.008034482 RMS 0.002030425 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 = .20304D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 17 16 18 19 20 21 DE= -1.64D-04 DEPred=-1.56D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.7783D-01 3.1222D-01 Trust test= 1.05D+00 RLast= 1.04D-01 DXMaxT set to 4.03D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.01013 0.02105 0.02632 0.03491 Eigenvalues --- 0.04321 0.05319 0.06335 0.06905 0.08419 Eigenvalues --- 0.09358 0.10481 0.12114 0.13338 0.14274 Eigenvalues --- 0.18090 0.21175 0.22433 0.25961 0.29913 Eigenvalues --- 0.30148 0.37732 0.44014 1.451031000.00000 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=-2.45873502D-04 EMin= 4.40617054D-03 Quartic linear search produced a step of 0.05949. Iteration 1 RMS(Cart)= 0.03468609 RMS(Int)= 0.00307436 Iteration 2 RMS(Cart)= 0.00462759 RMS(Int)= 0.00040139 Iteration 3 RMS(Cart)= 0.00016792 RMS(Int)= 0.00038579 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00038579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39810 -0.00278 0.00083 0.00225 0.00308 4.40118 R2 4.25186 0.00218 -0.00055 -0.01744 -0.01799 4.23387 R3 4.29839 0.00044 -0.00017 -0.01004 -0.01021 4.28818 R4 3.51364 0.00319 0.00027 -0.01136 -0.01116 3.50248 R5 3.64971 -0.00250 0.00175 -0.00106 0.00060 3.65031 R6 2.68990 -0.00803 0.00061 0.00273 0.00354 2.69344 R7 3.47723 0.00377 -0.00011 0.00158 0.00147 3.47870 R8 2.03671 0.00026 -0.00003 0.00103 0.00100 2.03770 R9 2.02673 0.00272 -0.00037 0.00178 0.00141 2.02814 R10 3.46035 0.00433 -0.00031 -0.00358 -0.00389 3.45647 A1 1.54313 -0.00058 -0.00013 -0.00055 -0.00053 1.54260 A2 1.57047 0.00049 0.00042 0.01837 0.01991 1.59038 A3 2.49898 -0.00063 -0.00192 -0.04806 -0.04899 2.44999 A4 3.00968 0.00319 0.00194 0.04676 0.04804 3.05773 A5 1.57204 -0.00093 0.00050 0.00946 0.01013 1.58217 A6 1.64323 -0.00031 -0.00024 -0.01459 -0.01515 1.62809 A7 1.78403 0.00119 0.00067 0.01596 0.01701 1.80104 A8 1.48889 0.00133 0.00033 0.00529 0.00640 1.49530 A9 2.04102 0.00063 -0.00029 -0.00780 -0.00805 2.03297 A10 1.96110 0.00117 0.00022 -0.00616 -0.00598 1.95512 A11 2.11523 -0.00055 -0.00014 0.00314 0.00370 2.11893 A12 2.08007 0.00120 -0.00038 0.00044 -0.00063 2.07944 A13 1.93158 -0.00119 0.00019 0.00377 0.00388 1.93547 A14 1.94157 -0.00049 0.00024 -0.01175 -0.01154 1.93002 A15 2.16421 -0.00106 0.00057 0.01262 0.01325 2.17747 A16 2.08762 0.00085 -0.00026 0.00485 0.00422 2.09184 A17 2.10810 -0.00196 -0.00018 -0.00211 -0.00194 2.10616 A18 1.91629 0.00039 0.00006 -0.00003 0.00002 1.91631 D1 1.05970 0.00234 0.00016 0.01093 0.01196 1.07166 D2 -1.20207 0.00232 -0.00006 0.01898 0.01975 -1.18232 D3 2.58599 0.00017 0.00077 0.02545 0.02600 2.61199 D4 0.32423 0.00015 0.00055 0.03350 0.03379 0.35801 D5 -0.80393 0.00013 -0.00039 -0.01492 -0.01525 -0.81918 D6 -3.06569 0.00011 -0.00062 -0.00687 -0.00746 -3.07316 D7 -0.88471 0.00207 0.00241 0.04527 0.04783 -0.83688 D8 1.46218 0.00081 0.00349 0.04485 0.04847 1.51065 D9 -2.79823 0.00041 0.00049 0.03752 0.03814 -2.76009 D10 -0.45134 -0.00085 0.00157 0.03710 0.03878 -0.41256 D11 0.01582 0.00022 -0.00115 -0.00888 -0.00996 0.00586 D12 2.36271 -0.00104 -0.00007 -0.00930 -0.00932 2.35339 D13 0.15783 -0.00005 -0.00020 0.00968 0.00940 0.16723 D14 -2.32711 0.00102 0.00046 0.00503 0.00541 -2.32169 D15 2.67406 -0.00140 -0.00075 0.02417 0.02336 2.69742 D16 0.18913 -0.00034 -0.00010 0.01952 0.01937 0.20850 Item Value Threshold Converged? Maximum Force 0.008034 0.000450 NO RMS Force 0.002030 0.000300 NO Maximum Displacement 0.168256 0.001800 NO RMS Displacement 0.039368 0.001200 NO Predicted change in Energy=-1.262370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:49 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 -0.995226 0.363865 -0.007938 2 17 0 -0.917564 -1.883323 0.599004 3 17 0 -3.230868 0.217510 -0.021396 4 17 0 1.131449 0.271095 -0.794036 5 6 0 -1.088959 2.047775 0.760749 6 6 0 -0.999631 2.183840 -0.655233 7 1 0 -0.058020 2.424670 -1.110458 8 17 0 0.307381 2.526951 1.860450 9 1 0 -2.036674 2.218518 1.245958 10 17 0 -2.361461 2.948897 -1.606892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.329005 0.000000 3 Cl 2.240468 3.185870 0.000000 4 Cl 2.269207 3.283372 4.430536 0.000000 5 C 1.853434 3.938155 2.923935 3.241012 0.000000 6 C 1.931662 4.256954 3.040826 2.866944 1.425307 7 H 2.518099 4.713797 4.015542 2.480493 2.169401 8 Cl 3.141114 4.747868 4.625372 3.579703 1.840847 9 H 2.469131 4.300704 2.652606 4.241584 1.078307 10 Cl 3.332512 5.504649 3.275689 4.475687 2.834961 6 7 8 9 10 6 C 0.000000 7 H 1.073248 0.000000 8 Cl 2.855638 2.995042 0.000000 9 H 2.165915 3.083872 2.442811 0.000000 10 Cl 1.829083 2.413938 4.395818 2.962717 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7210585 0.6090067 0.4584252 Leave Link 202 at Sat Feb 6 19:41:49 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1219.8053308122 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:41:49 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:50 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:50 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46752752497 Leave Link 401 at Sat Feb 6 19:41:52 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26388406343 DIIS: error= 3.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26388406343 IErMin= 1 ErrMin= 3.00D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.90D-04 MaxDP=1.44D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26478146201 Delta-E= -0.000897398577 Rises=F Damp=F DIIS: error= 3.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26478146201 IErMin= 2 ErrMin= 3.99D-04 ErrMax= 3.99D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.99D-03 Coeff-Com: -0.788D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.785D-03 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=2.09D-03 DE=-8.97D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26470210792 Delta-E= 0.000079354088 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26478146201 IErMin= 2 ErrMin= 3.99D-04 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.60D-05 IDIUse=3 WtCom= 1.88D-01 WtEn= 8.12D-01 Coeff-Com: -0.644D-02 0.800D+00 0.206D+00 Coeff-En: 0.000D+00 0.787D+00 0.213D+00 Coeff: -0.121D-02 0.789D+00 0.212D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.84D-03 DE= 7.94D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26478687806 Delta-E= -0.000084770138 Rises=F Damp=F DIIS: error= 9.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26478687806 IErMin= 2 ErrMin= 3.99D-04 ErrMax= 9.18D-04 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 1.60D-05 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.591D-02 0.492D+00 0.230D+00 0.283D+00 Coeff-En: 0.000D+00 0.922D-01 0.238D+00 0.670D+00 Coeff: -0.147D-02 0.191D+00 0.236D+00 0.574D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=2.11D-03 DE=-8.48D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26478060731 Delta-E= 0.000006270750 Rises=F Damp=F DIIS: error= 9.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26478687806 IErMin= 2 ErrMin= 3.99D-04 ErrMax= 9.89D-04 EMaxC= 1.00D-01 BMatC= 5.45D-05 BMatP= 1.60D-05 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 Coeff-Com: -0.170D-03-0.500D-01 0.136D-01 0.560D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.532D+00 0.468D+00 Coeff: -0.410D-04-0.121D-01 0.329D-02 0.538D+00 0.470D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=1.30D-03 DE= 6.27D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26481516810 Delta-E= -0.000034560790 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26481516810 IErMin= 6 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.409D-03-0.722D-01-0.478D-01 0.321D+00 0.283D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.409D-03-0.721D-01-0.477D-01 0.320D+00 0.282D+00 0.517D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.45D-04 DE=-3.46D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26481624167 Delta-E= -0.000001073568 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26481624167 IErMin= 7 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-03-0.148D-01-0.259D-01-0.557D-01-0.528D-01 0.191D+00 Coeff-Com: 0.958D+00 Coeff: 0.241D-03-0.148D-01-0.259D-01-0.557D-01-0.528D-01 0.191D+00 Coeff: 0.958D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=1.06D-04 DE=-1.07D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26481641065 Delta-E= -0.000000168979 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26481641065 IErMin= 8 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.201D-01 0.131D-01-0.138D+00-0.113D+00-0.115D+00 Coeff-Com: 0.332D+00 0.100D+01 Coeff: -0.519D-04 0.201D-01 0.131D-01-0.138D+00-0.113D+00-0.115D+00 Coeff: 0.332D+00 0.100D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=8.35D-05 DE=-1.69D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26481647674 Delta-E= -0.000000066093 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26481647674 IErMin= 9 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-04 0.131D-01 0.120D-01-0.588D-01-0.455D-01-0.905D-01 Coeff-Com: -0.212D-01 0.492D+00 0.700D+00 Coeff: -0.724D-04 0.131D-01 0.120D-01-0.588D-01-0.455D-01-0.905D-01 Coeff: -0.212D-01 0.492D+00 0.700D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.72D-05 DE=-6.61D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26481648313 Delta-E= -0.000000006389 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26481648313 IErMin= 9 ErrMin= 4.02D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 9.94D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.619D-03 0.273D-03 0.680D-02 0.444D-02-0.741D-02 Coeff-Com: -0.553D-01-0.233D-01 0.179D+00 0.895D+00 Coeff: -0.122D-04 0.619D-03 0.273D-03 0.680D-02 0.444D-02-0.741D-02 Coeff: -0.553D-01-0.233D-01 0.179D+00 0.895D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=7.80D-06 DE=-6.39D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26481648425 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 6.71D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26481648425 IErMin=11 ErrMin= 6.71D-07 ErrMax= 6.71D-07 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 9.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-05-0.168D-02-0.176D-02 0.128D-01 0.914D-02 0.948D-02 Coeff-Com: -0.281D-01-0.905D-01-0.725D-02 0.535D+00 0.562D+00 Coeff: 0.319D-05-0.168D-02-0.176D-02 0.128D-01 0.914D-02 0.948D-02 Coeff: -0.281D-01-0.905D-01-0.725D-02 0.535D+00 0.562D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.01D-06 DE=-1.12D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26481648439 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26481648439 IErMin=12 ErrMin= 3.86D-07 ErrMax= 3.86D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 7.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-05-0.363D-03-0.183D-03 0.571D-03 0.520D-03 0.301D-02 Coeff-Com: 0.623D-02-0.108D-01-0.371D-01-0.814D-01 0.129D+00 0.990D+00 Coeff: 0.226D-05-0.363D-03-0.183D-03 0.571D-03 0.520D-03 0.301D-02 Coeff: 0.623D-02-0.108D-01-0.371D-01-0.814D-01 0.129D+00 0.990D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=1.23D-06 DE=-1.46D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26481648442 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26481648442 IErMin=13 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 9.71D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-06 0.773D-04 0.114D-03-0.130D-02-0.916D-03-0.331D-04 Coeff-Com: 0.588D-02 0.661D-02-0.126D-01-0.923D-01-0.108D-01 0.364D+00 Coeff-Com: 0.742D+00 Coeff: 0.299D-06 0.773D-04 0.114D-03-0.130D-02-0.916D-03-0.331D-04 Coeff: 0.588D-02 0.661D-02-0.126D-01-0.923D-01-0.108D-01 0.364D+00 Coeff: 0.742D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=3.25D-07 DE=-3.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26481648442 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26481648442 IErMin=14 ErrMin= 7.08D-08 ErrMax= 7.08D-08 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 9.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-06 0.143D-03 0.995D-04-0.928D-03-0.704D-03-0.773D-03 Coeff-Com: 0.201D-02 0.652D-02 0.153D-02-0.345D-01-0.336D-01-0.165D-01 Coeff-Com: 0.368D+00 0.709D+00 Coeff: -0.449D-06 0.143D-03 0.995D-04-0.928D-03-0.704D-03-0.773D-03 Coeff: 0.201D-02 0.652D-02 0.153D-02-0.345D-01-0.336D-01-0.165D-01 Coeff: 0.368D+00 0.709D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.41D-07 DE= 2.73D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26481648440 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.26481648442 IErMin=15 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 9.06D-15 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-06 0.171D-04 0.673D-05-0.128D-04-0.168D-04-0.129D-03 Coeff-Com: -0.322D-03 0.366D-03 0.173D-02 0.416D-02-0.429D-02-0.438D-01 Coeff-Com: -0.283D-01 0.117D+00 0.954D+00 Coeff: -0.115D-06 0.171D-04 0.673D-05-0.128D-04-0.168D-04-0.129D-03 Coeff: -0.322D-03 0.366D-03 0.173D-02 0.416D-02-0.429D-02-0.438D-01 Coeff: -0.283D-01 0.117D+00 0.954D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.02D-09 MaxDP=6.43D-08 DE= 1.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26481648 A.U. after 15 cycles Convg = 0.5020D-08 -V/T = 2.0036 KE= 3.854205538945D+03 PE=-1.166272384513D+04 EE= 2.720448158893D+03 Leave Link 502 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 29.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:42:21 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:42:22 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:42:28 2010, MaxMem= 33554432 cpu: 6.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.82229777D+00 6.68538601D-01 8.02144574D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.003782706 -0.005980357 -0.008476173 2 17 0.003302733 0.003594573 0.001753405 3 17 -0.003805506 -0.000640441 0.000441255 4 17 0.000774352 -0.000930735 -0.000209863 5 6 -0.007886915 0.000820214 -0.010923594 6 6 0.009556109 -0.004009766 0.017523567 7 1 0.001456129 0.001295422 -0.001744157 8 17 0.002587597 0.002013436 0.001405871 9 1 0.001529903 0.001892228 0.002570849 10 17 -0.003731695 0.001945426 -0.002341160 ------------------------------------------------------------------- Cartesian Forces: Max 0.017523567 RMS 0.005219774 Leave Link 716 at Sat Feb 6 19:42:28 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 0.009073872 RMS 0.002231844 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 = .22318D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 18 19 20 21 22 DE= -1.25D-04 DEPred=-1.26D-04 R= 9.93D-01 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 6.7783D-01 4.0563D-01 Trust test= 9.93D-01 RLast= 1.35D-01 DXMaxT set to 4.06D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00852 0.01153 0.02195 0.02593 0.03339 Eigenvalues --- 0.03958 0.05266 0.06341 0.06925 0.08507 Eigenvalues --- 0.09102 0.09954 0.11979 0.13100 0.14442 Eigenvalues --- 0.18310 0.21086 0.22307 0.26011 0.29108 Eigenvalues --- 0.30030 0.37734 0.44006 1.206211000.00000 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=-2.70232664D-04 EMin= 8.52094428D-03 Quartic linear search produced a step of -0.02830. Iteration 1 RMS(Cart)= 0.00950048 RMS(Int)= 0.00073666 Iteration 2 RMS(Cart)= 0.00054155 RMS(Int)= 0.00003609 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00003566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40118 -0.00290 -0.00009 0.00240 0.00231 4.40349 R2 4.23387 0.00383 0.00051 0.00101 0.00152 4.23539 R3 4.28818 0.00084 0.00029 -0.00372 -0.00343 4.28475 R4 3.50248 0.00446 0.00032 0.00598 0.00629 3.50877 R5 3.65031 -0.00129 -0.00002 0.00718 0.00714 3.65746 R6 2.69344 -0.00907 -0.00010 0.00195 0.00187 2.69531 R7 3.47870 0.00333 -0.00004 0.00325 0.00321 3.48191 R8 2.03770 0.00011 -0.00003 -0.00007 -0.00010 2.03760 R9 2.02814 0.00230 -0.00004 -0.00139 -0.00143 2.02672 R10 3.45647 0.00481 0.00011 0.00291 0.00302 3.45948 A1 1.54260 -0.00145 0.00002 -0.00593 -0.00607 1.53654 A2 1.59038 -0.00013 -0.00056 0.00620 0.00567 1.59605 A3 2.44999 0.00043 0.00139 -0.01819 -0.01673 2.43326 A4 3.05773 0.00274 -0.00136 0.01989 0.01848 3.07621 A5 1.58217 -0.00025 -0.00029 -0.00192 -0.00227 1.57991 A6 1.62809 0.00062 0.00043 0.00024 0.00058 1.62867 A7 1.80104 0.00124 -0.00048 0.00475 0.00429 1.80533 A8 1.49530 0.00186 -0.00018 0.00627 0.00612 1.50141 A9 2.03297 0.00072 0.00023 -0.00071 -0.00048 2.03249 A10 1.95512 0.00147 0.00017 0.00619 0.00634 1.96146 A11 2.11893 -0.00083 -0.00010 -0.00874 -0.00880 2.11012 A12 2.07944 0.00124 0.00002 0.00673 0.00668 2.08613 A13 1.93547 -0.00133 -0.00011 -0.00161 -0.00172 1.93375 A14 1.93002 -0.00039 0.00033 0.00422 0.00452 1.93455 A15 2.17747 -0.00095 -0.00038 0.00258 0.00221 2.17968 A16 2.09184 0.00053 -0.00012 0.00394 0.00380 2.09564 A17 2.10616 -0.00195 0.00005 -0.00682 -0.00675 2.09942 A18 1.91631 0.00036 0.00000 -0.00162 -0.00164 1.91467 D1 1.07166 0.00240 -0.00034 0.01819 0.01788 1.08954 D2 -1.18232 0.00224 -0.00056 0.01517 0.01464 -1.16767 D3 2.61199 -0.00018 -0.00074 0.00704 0.00632 2.61831 D4 0.35801 -0.00034 -0.00096 0.00401 0.00308 0.36109 D5 -0.81918 0.00067 0.00043 0.01303 0.01345 -0.80573 D6 -3.07316 0.00051 0.00021 0.01001 0.01021 -3.06294 D7 -0.83688 0.00163 -0.00135 0.01570 0.01435 -0.82253 D8 1.51065 0.00058 -0.00137 0.02171 0.02035 1.53100 D9 -2.76009 0.00009 -0.00108 -0.00011 -0.00120 -2.76129 D10 -0.41256 -0.00096 -0.00110 0.00589 0.00480 -0.40776 D11 0.00586 0.00001 0.00028 0.00248 0.00277 0.00862 D12 2.35339 -0.00104 0.00026 0.00848 0.00876 2.36215 D13 0.16723 -0.00014 -0.00027 -0.00278 -0.00304 0.16419 D14 -2.32169 0.00154 -0.00015 0.00550 0.00535 -2.31634 D15 2.69742 -0.00229 -0.00066 -0.00989 -0.01056 2.68686 D16 0.20850 -0.00061 -0.00055 -0.00161 -0.00217 0.20633 Item Value Threshold Converged? Maximum Force 0.009074 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.034318 0.001800 NO RMS Displacement 0.010029 0.001200 NO Predicted change in Energy=-1.354868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:28 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.991533 0.359899 -0.017973 2 17 0 -0.924207 -1.881091 0.617164 3 17 0 -3.227719 0.209458 -0.030075 4 17 0 1.136997 0.263625 -0.793316 5 6 0 -1.092036 2.043325 0.758909 6 6 0 -0.998776 2.186760 -0.657087 7 1 0 -0.059694 2.435823 -1.111323 8 17 0 0.309057 2.527201 1.853339 9 1 0 -2.037193 2.213531 1.249152 10 17 0 -2.364468 2.961267 -1.598582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.330229 0.000000 3 Cl 2.241273 3.177338 0.000000 4 Cl 2.267392 3.292085 4.431277 0.000000 5 C 1.856763 3.930559 2.923475 3.247356 0.000000 6 C 1.935443 4.263412 3.044841 2.877244 1.426295 7 H 2.524520 4.729777 4.020222 2.500328 2.171993 8 Cl 3.144923 4.741530 4.629035 3.579670 1.842545 9 H 2.476886 4.289997 2.658963 4.248446 1.078254 10 Cl 3.339221 5.516549 3.282967 4.492882 2.831867 6 7 8 9 10 6 C 0.000000 7 H 1.072492 0.000000 8 Cl 2.851064 2.988903 0.000000 9 H 2.170893 3.087355 2.443015 0.000000 10 Cl 1.830680 2.413607 4.387700 2.962400 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7219327 0.6077136 0.4571735 Leave Link 202 at Sat Feb 6 19:42:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.9610824339 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:42:29 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:29 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.46820884954 Leave Link 401 at Sat Feb 6 19:42:31 2010, MaxMem= 33554432 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26491089346 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26491089346 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.53D-04 MaxDP=4.60D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26500128345 Delta-E= -0.000090389993 Rises=F Damp=F DIIS: error= 9.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26500128345 IErMin= 2 ErrMin= 9.07D-04 ErrMax= 9.07D-04 EMaxC= 1.00D-01 BMatC= 4.30D-05 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.07D-03 Coeff-Com: 0.186D+00 0.814D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.185D+00 0.815D+00 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=4.42D-03 DE=-9.04D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26455544748 Delta-E= 0.000445835974 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26500128345 IErMin= 2 ErrMin= 9.07D-04 ErrMax= 4.35D-03 EMaxC= 1.00D-01 BMatC= 8.84D-04 BMatP= 4.30D-05 IDIUse=3 WtCom= 1.32D-01 WtEn= 8.68D-01 Coeff-Com: 0.141D-02 0.821D+00 0.178D+00 Coeff-En: 0.000D+00 0.874D+00 0.126D+00 Coeff: 0.185D-03 0.867D+00 0.133D+00 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.02D-03 DE= 4.46D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26498404347 Delta-E= -0.000428595989 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26500128345 IErMin= 2 ErrMin= 9.07D-04 ErrMax= 1.27D-03 EMaxC= 1.00D-01 BMatC= 7.91D-05 BMatP= 4.30D-05 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: -0.663D-02 0.531D+00-0.364D-01 0.512D+00 Coeff-En: 0.000D+00 0.579D+00 0.000D+00 0.421D+00 Coeff: -0.146D-02 0.569D+00-0.798D-02 0.441D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=1.45D-03 DE=-4.29D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26502799068 Delta-E= -0.000043947211 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26502799068 IErMin= 5 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 5.56D-08 BMatP= 4.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.306D-01 0.228D-01-0.499D-01 0.998D+00 Coeff: -0.161D-02 0.306D-01 0.228D-01-0.499D-01 0.998D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=9.53D-06 MaxDP=9.70D-05 DE=-4.39D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26502821982 Delta-E= -0.000000229141 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26502821982 IErMin= 5 ErrMin= 1.88D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.771D-01 0.131D-01-0.112D+00 0.561D+00 0.614D+00 Coeff: 0.248D-03-0.771D-01 0.131D-01-0.112D+00 0.561D+00 0.614D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.25D-06 MaxDP=5.77D-05 DE=-2.29D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26502834583 Delta-E= -0.000000126014 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26502834583 IErMin= 7 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-03-0.400D-01-0.573D-02-0.241D-01-0.684D-01 0.237D+00 Coeff-Com: 0.901D+00 Coeff: 0.591D-03-0.400D-01-0.573D-02-0.241D-01-0.684D-01 0.237D+00 Coeff: 0.901D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=6.25D-05 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26502839023 Delta-E= -0.000000044394 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26502839023 IErMin= 8 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 5.24D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03 0.915D-03-0.357D-02 0.145D-01-0.175D+00-0.487D-01 Coeff-Com: 0.411D+00 0.801D+00 Coeff: 0.194D-03 0.915D-03-0.357D-02 0.145D-01-0.175D+00-0.487D-01 Coeff: 0.411D+00 0.801D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.54D-05 DE=-4.44D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26502840299 Delta-E= -0.000000012762 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26502840299 IErMin= 9 ErrMin= 3.42D-06 ErrMax= 3.42D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-04 0.120D-01 0.856D-03 0.133D-01-0.684D-01-0.949D-01 Coeff-Com: -0.456D-01 0.432D+00 0.751D+00 Coeff: -0.689D-04 0.120D-01 0.856D-03 0.133D-01-0.684D-01-0.949D-01 Coeff: -0.456D-01 0.432D+00 0.751D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.85D-05 DE=-1.28D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26502840595 Delta-E= -0.000000002955 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26502840595 IErMin=10 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-04 0.315D-02 0.663D-04 0.239D-02 0.957D-02-0.186D-01 Coeff-Com: -0.766D-01-0.181D-01 0.176D+00 0.922D+00 Coeff: -0.548D-04 0.315D-02 0.663D-04 0.239D-02 0.957D-02-0.186D-01 Coeff: -0.766D-01-0.181D-01 0.176D+00 0.922D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=8.40D-06 DE=-2.95D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26502840646 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26502840646 IErMin=11 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-04-0.151D-02-0.180D-03-0.237D-02 0.254D-01 0.152D-01 Coeff-Com: -0.294D-01-0.133D+00-0.125D+00 0.520D+00 0.731D+00 Coeff: -0.124D-04-0.151D-02-0.180D-03-0.237D-02 0.254D-01 0.152D-01 Coeff: -0.294D-01-0.133D+00-0.125D+00 0.520D+00 0.731D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=3.88D-06 DE=-5.14D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26502840659 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26502840659 IErMin=11 ErrMin= 3.41D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-05-0.120D-02 0.177D-03-0.171D-02 0.765D-02 0.826D-02 Coeff-Com: 0.315D-02-0.398D-01-0.759D-01 0.763D-02 0.251D+00 0.840D+00 Coeff: 0.542D-05-0.120D-02 0.177D-03-0.171D-02 0.765D-02 0.826D-02 Coeff: 0.315D-02-0.398D-01-0.759D-01 0.763D-02 0.251D+00 0.840D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=1.05D-06 DE=-1.33D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26502840659 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26502840659 IErMin=13 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-05-0.503D-03 0.105D-03-0.704D-03 0.192D-02 0.315D-02 Coeff-Com: 0.374D-02-0.959D-02-0.307D-01-0.380D-01 0.729D-01 0.431D+00 Coeff-Com: 0.567D+00 Coeff: 0.392D-05-0.503D-03 0.105D-03-0.704D-03 0.192D-02 0.315D-02 Coeff: 0.374D-02-0.959D-02-0.307D-01-0.380D-01 0.729D-01 0.431D+00 Coeff: 0.567D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.28D-07 DE= 4.55D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26502840659 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3868.26502840659 IErMin=13 ErrMin= 3.16D-08 ErrMax= 6.45D-08 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 4.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-06 0.139D-03-0.346D-04 0.220D-03-0.125D-02-0.893D-03 Coeff-Com: 0.340D-03 0.680D-02 0.800D-02-0.111D-01-0.349D-01-0.733D-01 Coeff-Com: 0.127D+00 0.979D+00 Coeff: -0.278D-06 0.139D-03-0.346D-04 0.220D-03-0.125D-02-0.893D-03 Coeff: 0.340D-03 0.680D-02 0.800D-02-0.111D-01-0.349D-01-0.733D-01 Coeff: 0.127D+00 0.979D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.58D-09 MaxDP=7.54D-08 DE=-4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26502841 A.U. after 14 cycles Convg = 0.8578D-08 -V/T = 2.0037 KE= 3.854191981341D+03 PE=-1.166102448251D+04 EE= 2.719606390330D+03 Leave Link 502 at Sat Feb 6 19:42:56 2010, MaxMem= 33554432 cpu: 24.7 (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 19:42:56 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 19:42:56 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 19:43:03 2010, MaxMem= 33554432 cpu: 6.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81952119D+00 6.67710275D-01 6.71091972D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.004742509 -0.004307859 -0.007096215 2 17 0.003812231 0.003659803 0.001519120 3 17 -0.003703977 -0.000228843 -0.000033455 4 17 0.000479073 -0.000611200 -0.000489573 5 6 -0.005850318 0.000446774 -0.011787802 6 6 0.007679266 -0.004866533 0.018408277 7 1 0.002243981 0.001094501 -0.001688266 8 17 0.002272284 0.001698780 0.001590074 9 1 0.001391505 0.001583245 0.002065319 10 17 -0.003581535 0.001531332 -0.002487479 ------------------------------------------------------------------- Cartesian Forces: Max 0.018408277 RMS 0.005101903 Leave Link 716 at Sat Feb 6 19:43:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009488464 RMS 0.002142767 Search for a local minimum. Step number 23 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21428D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 18 19 20 21 22 23 DE= -2.12D-04 DEPred=-1.35D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 5.38D-02 DXNew= 6.8219D-01 1.6133D-01 Trust test= 1.56D+00 RLast= 5.38D-02 DXMaxT set to 4.06D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01096 0.02219 0.02662 0.03498 Eigenvalues --- 0.04197 0.05329 0.06562 0.07031 0.08456 Eigenvalues --- 0.09311 0.10675 0.11705 0.12603 0.14230 Eigenvalues --- 0.18527 0.21233 0.23421 0.26064 0.26814 Eigenvalues --- 0.29986 0.37654 0.44065 0.745361000.00000 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=-4.20221586D-04 EMin= 7.82374653D-03 Quartic linear search produced a step of 1.35135. Iteration 1 RMS(Cart)= 0.01004734 RMS(Int)= 0.01375029 Iteration 2 RMS(Cart)= 0.01005701 RMS(Int)= 0.00650909 Iteration 3 RMS(Cart)= 0.00902307 RMS(Int)= 0.00146521 Iteration 4 RMS(Cart)= 0.00159306 RMS(Int)= 0.00052517 Iteration 5 RMS(Cart)= 0.00015080 RMS(Int)= 0.00051435 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00051435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40349 -0.00300 0.00313 -0.01139 -0.00827 4.39523 R2 4.23539 0.00371 0.00206 0.00426 0.00632 4.24171 R3 4.28475 0.00065 -0.00464 -0.00082 -0.00546 4.27929 R4 3.50877 0.00313 0.00850 -0.00011 0.00830 3.51707 R5 3.65746 -0.00275 0.00965 -0.00317 0.00629 3.66375 R6 2.69531 -0.00949 0.00252 -0.00806 -0.00514 2.69016 R7 3.48191 0.00312 0.00434 0.00912 0.01346 3.49536 R8 2.03760 -0.00003 -0.00013 -0.00029 -0.00042 2.03718 R9 2.02672 0.00293 -0.00193 0.00255 0.00062 2.02733 R10 3.45948 0.00460 0.00408 0.00938 0.01346 3.47294 A1 1.53654 -0.00064 -0.00820 0.00306 -0.00598 1.53056 A2 1.59605 0.00004 0.00766 0.01183 0.02053 1.61658 A3 2.43326 0.00077 -0.02261 -0.02271 -0.04386 2.38940 A4 3.07621 0.00216 0.02498 0.02546 0.04951 3.12572 A5 1.57991 -0.00019 -0.00306 0.00542 0.00210 1.58200 A6 1.62867 -0.00008 0.00079 -0.01138 -0.01139 1.61728 A7 1.80533 0.00074 0.00579 0.01084 0.01700 1.82232 A8 1.50141 0.00134 0.00827 0.00303 0.01217 1.51358 A9 2.03249 0.00084 -0.00065 -0.00141 -0.00201 2.03048 A10 1.96146 0.00108 0.00857 0.00346 0.01188 1.97334 A11 2.11012 -0.00032 -0.01190 -0.00024 -0.01116 2.09896 A12 2.08613 0.00087 0.00903 0.00646 0.01446 2.10059 A13 1.93375 -0.00126 -0.00232 -0.00584 -0.00814 1.92561 A14 1.93455 -0.00054 0.00611 -0.00089 0.00504 1.93959 A15 2.17968 -0.00123 0.00299 0.00307 0.00620 2.18588 A16 2.09564 0.00004 0.00514 0.00201 0.00675 2.10240 A17 2.09942 -0.00145 -0.00912 0.00199 -0.00678 2.09264 A18 1.91467 0.00059 -0.00221 -0.00480 -0.00706 1.90761 D1 1.08954 0.00160 0.02416 0.00991 0.03516 1.12470 D2 -1.16767 0.00159 0.01979 0.01637 0.03729 -1.13038 D3 2.61831 0.00037 0.00854 0.02186 0.03027 2.64858 D4 0.36109 0.00036 0.00416 0.02831 0.03240 0.39349 D5 -0.80573 0.00006 0.01818 -0.00939 0.00869 -0.79704 D6 -3.06294 0.00005 0.01380 -0.00293 0.01082 -3.05212 D7 -0.82253 0.00145 0.01940 0.03746 0.05691 -0.76562 D8 1.53100 0.00022 0.02749 0.03169 0.05922 1.59022 D9 -2.76129 0.00041 -0.00162 0.02232 0.02087 -2.74041 D10 -0.40776 -0.00082 0.00648 0.01655 0.02319 -0.38458 D11 0.00862 -0.00020 0.00374 -0.01123 -0.00731 0.00131 D12 2.36215 -0.00142 0.01184 -0.01700 -0.00500 2.35715 D13 0.16419 -0.00012 -0.00411 -0.00069 -0.00488 0.15931 D14 -2.31634 0.00105 0.00723 0.00240 0.00956 -2.30679 D15 2.68686 -0.00184 -0.01428 -0.00191 -0.01633 2.67053 D16 0.20633 -0.00067 -0.00293 0.00117 -0.00190 0.20443 Item Value Threshold Converged? Maximum Force 0.009488 0.000450 NO RMS Force 0.002143 0.000300 NO Maximum Displacement 0.121078 0.001800 NO RMS Displacement 0.030848 0.001200 NO Predicted change in Energy=-3.107151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.979309 0.352944 -0.031581 2 17 0 -0.937881 -1.860599 0.681236 3 17 0 -3.217824 0.197747 -0.088776 4 17 0 1.140137 0.246983 -0.821960 5 6 0 -1.095125 2.033534 0.759681 6 6 0 -1.000451 2.189596 -0.652140 7 1 0 -0.066379 2.454369 -1.108587 8 17 0 0.316206 2.526839 1.848745 9 1 0 -2.033243 2.198966 1.264377 10 17 0 -2.375703 2.979419 -1.580785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.325854 0.000000 3 Cl 2.244617 3.166677 0.000000 4 Cl 2.264504 3.319588 4.419481 0.000000 5 C 1.861154 3.898097 2.931867 3.269519 0.000000 6 C 1.938771 4.264492 3.033412 2.895635 1.423572 7 H 2.531674 4.752045 4.007987 2.531874 2.173901 8 Cl 3.152746 4.710141 4.654893 3.606837 1.849667 9 H 2.489594 4.244990 2.690564 4.270056 1.078030 10 Cl 3.353852 5.532616 3.266949 4.516985 2.830611 6 7 8 9 10 6 C 0.000000 7 H 1.072817 0.000000 8 Cl 2.846357 2.982857 0.000000 9 H 2.177105 3.092691 2.443133 0.000000 10 Cl 1.837803 2.414876 4.383250 2.970073 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7212037 0.6059708 0.4559496 Leave Link 202 at Sat Feb 6 19:43:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.5989872493 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:43:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:04 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:43:04 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47119522790 Leave Link 401 at Sat Feb 6 19:43:06 2010, MaxMem= 33554432 cpu: 1.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26477067741 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26477067741 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-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=6.28D-04 MaxDP=8.01D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26533494133 Delta-E= -0.000564263913 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26533494133 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.121D+00 0.879D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.119D+00 0.881D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=4.71D-04 MaxDP=8.40D-03 DE=-5.64D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26324991785 Delta-E= 0.002085023472 Rises=F Damp=F DIIS: error= 9.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26533494133 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 9.61D-03 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.26D-02 WtEn= 9.07D-01 Coeff-Com: -0.214D-02 0.838D+00 0.164D+00 Coeff-En: 0.000D+00 0.889D+00 0.111D+00 Coeff: -0.198D-03 0.884D+00 0.116D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=4.29D-03 DE= 2.09D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26522026995 Delta-E= -0.001970352090 Rises=F Damp=F DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26533494133 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 2.94D-03 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 Coeff-Com: -0.654D-02 0.534D+00-0.619D-01 0.535D+00 Coeff-En: 0.000D+00 0.615D+00 0.000D+00 0.385D+00 Coeff: -0.102D-02 0.602D+00-0.964D-02 0.409D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.66D-03 DE=-1.97D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26544651466 Delta-E= -0.000226244711 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26544651466 IErMin= 5 ErrMin= 6.15D-05 ErrMax= 6.15D-05 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 1.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-03-0.367D-01 0.103D+00-0.326D+00 0.126D+01 Coeff: -0.793D-03-0.367D-01 0.103D+00-0.326D+00 0.126D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=3.72D-04 DE=-2.26D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26544879675 Delta-E= -0.000002282092 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26544879675 IErMin= 6 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 8.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03-0.101D+00 0.669D-01-0.269D+00 0.769D+00 0.534D+00 Coeff: 0.513D-03-0.101D+00 0.669D-01-0.269D+00 0.769D+00 0.534D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.35D-04 DE=-2.28D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26544940719 Delta-E= -0.000000610442 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26544940719 IErMin= 7 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-03-0.191D-01-0.228D-01 0.459D-01-0.219D+00 0.142D+00 Coeff-Com: 0.107D+01 Coeff: 0.448D-03-0.191D-01-0.228D-01 0.459D-01-0.219D+00 0.142D+00 Coeff: 0.107D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.93D-04 DE=-6.10D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26544969191 Delta-E= -0.000000284715 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26544969191 IErMin= 8 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-04 0.221D-01-0.153D-01 0.668D-01-0.219D+00-0.118D+00 Coeff-Com: 0.137D+00 0.113D+01 Coeff: -0.783D-04 0.221D-01-0.153D-01 0.668D-01-0.219D+00-0.118D+00 Coeff: 0.137D+00 0.113D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=1.13D-04 DE=-2.85D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26544976570 Delta-E= -0.000000073795 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26544976570 IErMin= 9 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-04 0.145D-01-0.559D-02 0.305D-01-0.887D-01-0.823D-01 Coeff-Com: -0.643D-01 0.615D+00 0.581D+00 Coeff: -0.945D-04 0.145D-01-0.559D-02 0.305D-01-0.887D-01-0.823D-01 Coeff: -0.643D-01 0.615D+00 0.581D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.41D-05 DE=-7.38D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26544977137 Delta-E= -0.000000005671 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26544977137 IErMin=10 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04-0.133D-02 0.198D-02-0.817D-02 0.349D-01 0.533D-02 Coeff-Com: -0.681D-01-0.133D+00 0.228D+00 0.940D+00 Coeff: -0.161D-04-0.133D-02 0.198D-02-0.817D-02 0.349D-01 0.533D-02 Coeff: -0.681D-01-0.133D+00 0.228D+00 0.940D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=1.76D-05 DE=-5.67D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26544977324 Delta-E= -0.000000001872 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26544977324 IErMin=11 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 7.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-05-0.247D-02 0.173D-02-0.726D-02 0.239D-01 0.126D-01 Coeff-Com: -0.117D-01-0.131D+00-0.228D-01 0.323D+00 0.814D+00 Coeff: 0.642D-05-0.247D-02 0.173D-02-0.726D-02 0.239D-01 0.126D-01 Coeff: -0.117D-01-0.131D+00-0.228D-01 0.323D+00 0.814D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=4.30D-06 DE=-1.87D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26544977358 Delta-E= -0.000000000331 Rises=F Damp=F DIIS: error= 4.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26544977358 IErMin=12 ErrMin= 4.36D-07 ErrMax= 4.36D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-05-0.969D-03 0.536D-03-0.211D-02 0.506D-02 0.520D-02 Coeff-Com: 0.738D-02-0.372D-01-0.600D-01-0.275D-01 0.372D+00 0.737D+00 Coeff: 0.635D-05-0.969D-03 0.536D-03-0.211D-02 0.506D-02 0.520D-02 Coeff: 0.738D-02-0.372D-01-0.600D-01-0.275D-01 0.372D+00 0.737D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=1.45D-06 DE=-3.31D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26544977360 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26544977360 IErMin=13 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-06 0.150D-03-0.174D-03 0.602D-03-0.224D-02-0.507D-03 Coeff-Com: 0.331D-02 0.963D-02-0.978D-02-0.421D-01-0.254D-01 0.130D+00 Coeff-Com: 0.936D+00 Coeff: 0.170D-06 0.150D-03-0.174D-03 0.602D-03-0.224D-02-0.507D-03 Coeff: 0.331D-02 0.963D-02-0.978D-02-0.421D-01-0.254D-01 0.130D+00 Coeff: 0.936D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=3.42D-07 DE=-2.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26544977360 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26544977360 IErMin=14 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-06 0.100D-03-0.785D-04 0.285D-03-0.864D-03-0.445D-03 Coeff-Com: 0.299D-03 0.460D-02 0.159D-02-0.740D-02-0.334D-01-0.230D-01 Coeff-Com: 0.251D+00 0.807D+00 Coeff: -0.374D-06 0.100D-03-0.785D-04 0.285D-03-0.864D-03-0.445D-03 Coeff: 0.299D-03 0.460D-02 0.159D-02-0.740D-02-0.334D-01-0.230D-01 Coeff: 0.251D+00 0.807D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=7.05D-08 DE= 8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26544977 A.U. after 14 cycles Convg = 0.7053D-08 -V/T = 2.0037 KE= 3.854166654665D+03 PE=-1.165825957829D+04 EE= 2.718228486604D+03 Leave Link 502 at Sat Feb 6 19:43:32 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 19:43:32 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:43:32 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 19:43:39 2010, MaxMem= 33554432 cpu: 6.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81497101D+00 6.48821669D-01 7.15673418D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.007664777 -0.001615141 -0.006063196 2 17 0.004916557 0.003084239 0.001521332 3 17 -0.002872246 -0.000231331 -0.000052977 4 17 -0.000047768 -0.000316674 -0.000322540 5 6 -0.002663993 0.000048361 -0.009822986 6 6 0.005961386 -0.004181973 0.015671821 7 1 0.002547836 0.000745820 -0.001090306 8 17 0.001151062 0.000774284 0.000859283 9 1 0.000811989 0.000990082 0.001154724 10 17 -0.002140046 0.000702333 -0.001855155 ------------------------------------------------------------------- Cartesian Forces: Max 0.015671821 RMS 0.004348342 Leave Link 716 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007882939 RMS 0.001647128 Search for a local minimum. Step number 24 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16471D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -4.21D-04 DEPred=-3.11D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 6.8219D-01 4.2169D-01 Trust test= 1.36D+00 RLast= 1.41D-01 DXMaxT set to 4.22D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00918 0.01371 0.02302 0.02569 0.03279 Eigenvalues --- 0.03895 0.05126 0.06439 0.06981 0.08350 Eigenvalues --- 0.09409 0.10695 0.10900 0.12647 0.14957 Eigenvalues --- 0.18275 0.21038 0.22898 0.24961 0.26632 Eigenvalues --- 0.29957 0.37640 0.44033 0.507771000.00000 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=-3.13349365D-04 EMin= 9.17826195D-03 Quartic linear search produced a step of 0.50706. Iteration 1 RMS(Cart)= 0.00573710 RMS(Int)= 0.00288886 Iteration 2 RMS(Cart)= 0.00207372 RMS(Int)= 0.00033841 Iteration 3 RMS(Cart)= 0.00009579 RMS(Int)= 0.00026420 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00026419 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39523 -0.00238 -0.00419 -0.01273 -0.01692 4.37830 R2 4.24171 0.00288 0.00320 0.01657 0.01977 4.26149 R3 4.27929 0.00009 -0.00277 0.00589 0.00312 4.28242 R4 3.51707 0.00087 0.00421 0.00211 0.00625 3.52332 R5 3.66375 -0.00336 0.00319 -0.01397 -0.01088 3.65286 R6 2.69016 -0.00788 -0.00261 -0.01185 -0.01424 2.67593 R7 3.49536 0.00159 0.00682 0.00337 0.01020 3.50556 R8 2.03718 -0.00001 -0.00021 -0.00032 -0.00053 2.03665 R9 2.02733 0.00286 0.00031 0.00363 0.00394 2.03128 R10 3.47294 0.00284 0.00683 0.00749 0.01432 3.48726 A1 1.53056 -0.00034 -0.00303 -0.00053 -0.00398 1.52658 A2 1.61658 -0.00023 0.01041 -0.00949 0.00141 1.61799 A3 2.38940 0.00151 -0.02224 0.01713 -0.00434 2.38506 A4 3.12572 0.00056 0.02510 -0.01621 0.00842 3.13414 A5 1.58200 0.00012 0.00106 -0.00679 -0.00586 1.57615 A6 1.61728 0.00013 -0.00577 0.00702 0.00084 1.61812 A7 1.82232 0.00015 0.00862 -0.00465 0.00415 1.82647 A8 1.51358 0.00062 0.00617 -0.00204 0.00456 1.51814 A9 2.03048 0.00035 -0.00102 0.00096 -0.00005 2.03043 A10 1.97334 0.00069 0.00603 0.00537 0.01131 1.98465 A11 2.09896 -0.00022 -0.00566 -0.00309 -0.00825 2.09070 A12 2.10059 0.00061 0.00733 0.00688 0.01370 2.11428 A13 1.92561 -0.00073 -0.00413 -0.00425 -0.00835 1.91725 A14 1.93959 -0.00069 0.00256 0.00300 0.00546 1.94505 A15 2.18588 -0.00087 0.00314 -0.00842 -0.00524 2.18064 A16 2.10240 -0.00032 0.00342 -0.00110 0.00210 2.10449 A17 2.09264 -0.00073 -0.00344 0.00406 0.00081 2.09344 A18 1.90761 0.00059 -0.00358 -0.00196 -0.00554 1.90207 D1 1.12470 0.00069 0.01783 -0.00329 0.01512 1.13982 D2 -1.13038 0.00074 0.01891 -0.00326 0.01625 -1.11413 D3 2.64858 0.00025 0.01535 -0.01200 0.00327 2.65185 D4 0.39349 0.00030 0.01643 -0.01197 0.00441 0.39790 D5 -0.79704 -0.00013 0.00441 0.00631 0.01065 -0.78639 D6 -3.05212 -0.00008 0.00549 0.00634 0.01178 -3.04034 D7 -0.76562 0.00071 0.02886 -0.01066 0.01822 -0.74740 D8 1.59022 -0.00029 0.03003 -0.02048 0.00955 1.59977 D9 -2.74041 0.00024 0.01058 -0.01816 -0.00747 -2.74788 D10 -0.38458 -0.00077 0.01176 -0.02797 -0.01614 -0.40072 D11 0.00131 -0.00024 -0.00371 0.00279 -0.00080 0.00051 D12 2.35715 -0.00124 -0.00253 -0.00702 -0.00947 2.34768 D13 0.15931 -0.00014 -0.00247 -0.00778 -0.01030 0.14901 D14 -2.30679 0.00039 0.00485 -0.00875 -0.00392 -2.31071 D15 2.67053 -0.00100 -0.00828 -0.01005 -0.01842 2.65210 D16 0.20443 -0.00047 -0.00096 -0.01102 -0.01204 0.19239 Item Value Threshold Converged? Maximum Force 0.007883 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.016595 0.001800 NO RMS Displacement 0.007906 0.001200 NO Predicted change in Energy=-2.121152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.976528 0.350865 -0.038327 2 17 0 -0.942470 -1.853303 0.674766 3 17 0 -3.225779 0.195946 -0.085874 4 17 0 1.146606 0.242135 -0.823153 5 6 0 -1.099159 2.031993 0.758538 6 6 0 -0.998398 2.185912 -0.645500 7 1 0 -0.063768 2.460672 -1.099805 8 17 0 0.318662 2.533259 1.844713 9 1 0 -2.031362 2.201153 1.272273 10 17 0 -2.377377 2.971166 -1.587422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.316898 0.000000 3 Cl 2.255081 3.160932 0.000000 4 Cl 2.266157 3.316452 4.434350 0.000000 5 C 1.864463 3.889356 2.933702 3.278536 0.000000 6 C 1.933012 4.249881 3.038811 2.900150 1.416039 7 H 2.532026 4.746747 4.019372 2.542332 2.170078 8 Cl 3.160094 4.711810 4.664038 3.612789 1.855063 9 H 2.500782 4.240438 2.700379 4.281126 1.077748 10 Cl 3.350829 5.518328 3.267457 4.522187 2.831857 6 7 8 9 10 6 C 0.000000 7 H 1.074905 0.000000 8 Cl 2.838389 2.970136 0.000000 9 H 2.178325 3.092819 2.441433 0.000000 10 Cl 1.845379 2.418917 4.386335 2.981694 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7180327 0.6071378 0.4558454 Leave Link 202 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.0201392471 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:43:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:40 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:43:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:43:40 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26558917222 DIIS: error= 8.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26558917222 IErMin= 1 ErrMin= 8.59D-04 ErrMax= 8.59D-04 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=3.26D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26573407578 Delta-E= -0.000144903555 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26573407578 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.173D-01 0.983D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.173D-01 0.983D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=1.22D-03 DE=-1.45D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26572135496 Delta-E= 0.000012720816 Rises=F Damp=F DIIS: error= 6.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26573407578 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 6.79D-04 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.48D-06 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.562D-02 0.735D+00 0.270D+00 Coeff-En: 0.000D+00 0.736D+00 0.264D+00 Coeff: -0.156D-02 0.736D+00 0.266D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=8.46D-04 DE= 1.27D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26573213541 Delta-E= -0.000010780444 Rises=F Damp=F DIIS: error= 5.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26573407578 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 5.79D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 4.48D-06 IDIUse=3 WtCom= 2.94D-01 WtEn= 7.06D-01 EnCoef did 5 forward-backward iterations Coeff-Com: -0.937D-02 0.505D+00 0.287D+00 0.217D+00 Coeff-En: 0.000D+00 0.369D+00 0.255D+00 0.376D+00 Coeff: -0.275D-02 0.409D+00 0.265D+00 0.329D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=9.41D-04 DE=-1.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26573733570 Delta-E= -0.000005200298 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26573733570 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 7.43D-06 BMatP= 4.48D-06 IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 Coeff-Com: -0.272D-02 0.650D-01 0.315D-01 0.380D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.377D+00 0.623D+00 Coeff: -0.905D-03 0.216D-01 0.105D-01 0.378D+00 0.590D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=4.74D-04 DE=-5.20D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26574130761 Delta-E= -0.000003971909 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26574130761 IErMin= 6 ErrMin= 9.29D-05 ErrMax= 9.29D-05 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 4.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04-0.521D-01-0.186D-01 0.153D+00 0.364D+00 0.554D+00 Coeff: -0.378D-04-0.521D-01-0.186D-01 0.153D+00 0.364D+00 0.554D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=1.09D-04 DE=-3.97D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26574158386 Delta-E= -0.000000276245 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26574158386 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.373D-01-0.182D-01-0.116D-01 0.277D-01 0.238D+00 Coeff-Com: 0.801D+00 Coeff: 0.582D-03-0.373D-01-0.182D-01-0.116D-01 0.277D-01 0.238D+00 Coeff: 0.801D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=3.70D-05 DE=-2.76D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26574161015 Delta-E= -0.000000026287 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26574161015 IErMin= 8 ErrMin= 3.38D-06 ErrMax= 3.38D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-03-0.665D-02-0.307D-02-0.391D-01-0.591D-01 0.426D-02 Coeff-Com: 0.390D+00 0.713D+00 Coeff: 0.273D-03-0.665D-02-0.307D-02-0.391D-01-0.591D-01 0.426D-02 Coeff: 0.390D+00 0.713D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.67D-05 DE=-2.63D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26574161514 Delta-E= -0.000000004993 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26574161514 IErMin= 9 ErrMin= 3.22D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.558D-02 0.424D-02-0.159D-01-0.292D-01-0.558D-01 Coeff-Com: -0.280D-01 0.315D+00 0.804D+00 Coeff: -0.118D-04 0.558D-02 0.424D-02-0.159D-01-0.292D-01-0.558D-01 Coeff: -0.280D-01 0.315D+00 0.804D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=1.12D-05 DE=-4.99D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26574161686 Delta-E= -0.000000001723 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26574161686 IErMin=10 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 8.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04 0.350D-02 0.192D-02-0.816D-05-0.513D-02-0.239D-01 Coeff-Com: -0.609D-01 0.837D-02 0.307D+00 0.769D+00 Coeff: -0.598D-04 0.350D-02 0.192D-02-0.816D-05-0.513D-02-0.239D-01 Coeff: -0.609D-01 0.837D-02 0.307D+00 0.769D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=6.11D-06 DE=-1.72D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26574161723 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26574161723 IErMin=11 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04-0.981D-03-0.112D-02 0.813D-02 0.117D-01 0.136D-01 Coeff-Com: -0.191D-01-0.148D+00-0.190D+00 0.376D+00 0.950D+00 Coeff: -0.157D-04-0.981D-03-0.112D-02 0.813D-02 0.117D-01 0.136D-01 Coeff: -0.191D-01-0.148D+00-0.190D+00 0.376D+00 0.950D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=5.72D-06 DE=-3.72D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26574161737 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26574161737 IErMin=12 ErrMin= 3.70D-07 ErrMax= 3.70D-07 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-05-0.104D-02-0.630D-03 0.228D-02 0.521D-02 0.979D-02 Coeff-Com: 0.629D-02-0.488D-01-0.128D+00-0.553D-01 0.333D+00 0.876D+00 Coeff: 0.571D-05-0.104D-02-0.630D-03 0.228D-02 0.521D-02 0.979D-02 Coeff: 0.629D-02-0.488D-01-0.128D+00-0.553D-01 0.333D+00 0.876D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.11D-06 DE=-1.36D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26574161741 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26574161741 IErMin=13 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 8.46D-13 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-05-0.362D-03-0.129D-03-0.265D-03 0.690D-03 0.299D-02 Coeff-Com: 0.657D-02 0.155D-02-0.366D-01-0.959D-01 0.105D-01 0.477D+00 Coeff-Com: 0.634D+00 Coeff: 0.508D-05-0.362D-03-0.129D-03-0.265D-03 0.690D-03 0.299D-02 Coeff: 0.657D-02 0.155D-02-0.366D-01-0.959D-01 0.105D-01 0.477D+00 Coeff: 0.634D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=5.12D-07 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26574161742 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26574161742 IErMin=13 ErrMin= 6.02D-08 ErrMax= 6.23D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 8.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-06 0.650D-04 0.376D-04-0.449D-03-0.759D-03-0.756D-03 Coeff-Com: 0.794D-03 0.952D-02 0.106D-01-0.139D-01-0.639D-01-0.113D-01 Coeff-Com: 0.189D+00 0.881D+00 Coeff: 0.835D-06 0.650D-04 0.376D-04-0.449D-03-0.759D-03-0.756D-03 Coeff: 0.794D-03 0.952D-02 0.106D-01-0.139D-01-0.639D-01-0.113D-01 Coeff: 0.189D+00 0.881D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.78D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26574161743 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26574161743 IErMin=15 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-06 0.592D-04 0.298D-04-0.104D-03-0.262D-03-0.516D-03 Coeff-Com: -0.468D-03 0.211D-02 0.653D-02 0.799D-02-0.200D-01-0.524D-01 Coeff-Com: -0.183D-01 0.224D+00 0.851D+00 Coeff: -0.336D-06 0.592D-04 0.298D-04-0.104D-03-0.262D-03-0.516D-03 Coeff: -0.468D-03 0.211D-02 0.653D-02 0.799D-02-0.200D-01-0.524D-01 Coeff: -0.183D-01 0.224D+00 0.851D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=3.56D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26574162 A.U. after 15 cycles Convg = 0.3134D-08 -V/T = 2.0037 KE= 3.854157780164D+03 PE=-1.165709119621D+04 EE= 2.717647535185D+03 Leave Link 502 at Sat Feb 6 19:44:04 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 19:44:05 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:11 2010, MaxMem= 33554432 cpu: 6.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.82419951D+00 6.27004976D-01 8.13654714D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.009415875 -0.000827347 -0.004763208 2 17 0.005178079 0.001745693 0.001771567 3 17 -0.001023810 0.000109601 -0.000151018 4 17 -0.000614319 -0.000082616 -0.000298299 5 6 -0.001096693 -0.000110379 -0.004873011 6 6 0.005526908 -0.001655003 0.008808549 7 1 0.001274927 0.000201371 -0.000436978 8 17 0.000479261 0.000214636 0.000449881 9 1 0.000378151 0.000316751 0.000419995 10 17 -0.000686629 0.000087293 -0.000927479 ------------------------------------------------------------------- Cartesian Forces: Max 0.009415875 RMS 0.003090402 Leave Link 716 at Sat Feb 6 19:44:11 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 0.003580355 RMS 0.000802711 Search for a local minimum. Step number 25 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80271D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 20 21 22 23 24 25 DE= -2.92D-04 DEPred=-2.12D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 6.56D-02 DXNew= 7.0919D-01 1.9694D-01 Trust test= 1.38D+00 RLast= 6.56D-02 DXMaxT set to 4.22D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.01311 0.02233 0.02737 0.03498 Eigenvalues --- 0.03877 0.04956 0.06380 0.06974 0.08189 Eigenvalues --- 0.09521 0.10327 0.11019 0.12744 0.15587 Eigenvalues --- 0.17669 0.20476 0.21630 0.25539 0.26936 Eigenvalues --- 0.30011 0.37394 0.41050 0.444511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.20944666D-05 EMin= 9.06175489D-03 Quartic linear search produced a step of 0.63418. Iteration 1 RMS(Cart)= 0.01148714 RMS(Int)= 0.00213104 Iteration 2 RMS(Cart)= 0.00015802 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37830 -0.00104 -0.01073 -0.00321 -0.01394 4.36436 R2 4.26149 0.00102 0.01254 0.00182 0.01436 4.27585 R3 4.28242 -0.00047 0.00198 0.00008 0.00206 4.28448 R4 3.52332 -0.00018 0.00397 -0.00139 0.00258 3.52590 R5 3.65286 -0.00218 -0.00690 -0.00384 -0.01075 3.64211 R6 2.67593 -0.00358 -0.00903 -0.00385 -0.01287 2.66305 R7 3.50556 0.00069 0.00647 0.00037 0.00684 3.51240 R8 2.03665 -0.00008 -0.00034 -0.00055 -0.00089 2.03576 R9 2.03128 0.00134 0.00250 0.00040 0.00290 2.03418 R10 3.48726 0.00103 0.00908 0.00056 0.00964 3.49690 A1 1.52658 0.00026 -0.00252 0.00452 0.00201 1.52858 A2 1.61799 -0.00027 0.00089 -0.00509 -0.00425 1.61373 A3 2.38506 0.00119 -0.00275 0.01301 0.01023 2.39529 A4 3.13414 -0.00043 0.00534 -0.01350 -0.00813 3.12600 A5 1.57615 -0.00004 -0.00371 0.00021 -0.00351 1.57264 A6 1.61812 -0.00008 0.00053 0.00115 0.00169 1.61981 A7 1.82647 0.00011 0.00263 0.00335 0.00596 1.83244 A8 1.51814 -0.00005 0.00289 -0.00488 -0.00200 1.51614 A9 2.03043 0.00007 -0.00003 -0.00139 -0.00145 2.02898 A10 1.98465 0.00031 0.00717 -0.00025 0.00691 1.99156 A11 2.09070 -0.00017 -0.00524 0.00164 -0.00365 2.08705 A12 2.11428 0.00046 0.00869 0.00057 0.00930 2.12358 A13 1.91725 -0.00031 -0.00530 -0.00053 -0.00581 1.91145 A14 1.94505 -0.00042 0.00346 -0.00010 0.00334 1.94839 A15 2.18064 -0.00041 -0.00332 -0.00396 -0.00734 2.17330 A16 2.10449 -0.00012 0.00133 -0.00178 -0.00048 2.10402 A17 2.09344 -0.00025 0.00051 0.00462 0.00514 2.09858 A18 1.90207 0.00028 -0.00351 -0.00026 -0.00378 1.89829 D1 1.13982 0.00005 0.00959 -0.00941 0.00016 1.13998 D2 -1.11413 0.00014 0.01031 -0.00703 0.00327 -1.11086 D3 2.65185 0.00033 0.00208 -0.00334 -0.00128 2.65057 D4 0.39790 0.00041 0.00280 -0.00096 0.00184 0.39974 D5 -0.78639 -0.00046 0.00675 -0.01410 -0.00738 -0.79377 D6 -3.04034 -0.00037 0.00747 -0.01171 -0.00426 -3.04460 D7 -0.74740 0.00039 0.01155 0.00241 0.01396 -0.73344 D8 1.59977 -0.00021 0.00605 -0.00308 0.00297 1.60274 D9 -2.74788 0.00018 -0.00474 -0.00268 -0.00741 -2.75529 D10 -0.40072 -0.00041 -0.01024 -0.00816 -0.01840 -0.41912 D11 0.00051 -0.00044 -0.00050 -0.01295 -0.01344 -0.01293 D12 2.34768 -0.00103 -0.00600 -0.01844 -0.02443 2.32325 D13 0.14901 -0.00006 -0.00653 -0.00317 -0.00969 0.13932 D14 -2.31071 -0.00002 -0.00248 -0.00732 -0.00977 -2.32047 D15 2.65210 -0.00021 -0.01168 -0.00036 -0.01206 2.64004 D16 0.19239 -0.00017 -0.00764 -0.00451 -0.01214 0.18024 Item Value Threshold Converged? Maximum Force 0.003580 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.031743 0.001800 NO RMS Displacement 0.011592 0.001200 NO Predicted change in Energy=-9.733532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:11 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 -0.976581 0.351702 -0.033948 2 17 0 -0.937565 -1.851184 0.658618 3 17 0 -3.233621 0.198008 -0.077242 4 17 0 1.141092 0.239101 -0.835944 5 6 0 -1.103017 2.035342 0.760207 6 6 0 -0.994989 2.182095 -0.637189 7 1 0 -0.057788 2.461088 -1.087235 8 17 0 0.316971 2.539868 1.848229 9 1 0 -2.032027 2.209410 1.277092 10 17 0 -2.372047 2.954368 -1.602378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309520 0.000000 3 Cl 2.262681 3.164262 0.000000 4 Cl 2.267249 3.305122 4.440207 0.000000 5 C 1.865826 3.891372 2.935404 3.287887 0.000000 6 C 1.927324 4.236715 3.043290 2.894404 1.409227 7 H 2.530435 4.734734 4.028341 2.537259 2.164903 8 Cl 3.162899 4.719150 4.668881 3.630081 1.858683 9 H 2.506764 4.250739 2.706250 4.291354 1.077279 10 Cl 3.343825 5.501197 3.265864 4.505801 2.834934 6 7 8 9 10 6 C 0.000000 7 H 1.076441 0.000000 8 Cl 2.833115 2.960338 0.000000 9 H 2.177306 3.090469 2.439916 0.000000 10 Cl 1.850482 2.421671 4.394236 2.993646 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7150947 0.6076578 0.4570948 Leave Link 202 at Sat Feb 6 19:44:11 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1216.9758973846 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:44:11 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:12 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:44:12 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= -3868.47634019280 Leave Link 401 at Sat Feb 6 19:44:13 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26568665015 DIIS: error= 8.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26568665015 IErMin= 1 ErrMin= 8.24D-04 ErrMax= 8.24D-04 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=5.07D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26583699797 Delta-E= -0.000150347818 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26583699797 IErMin= 2 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03 Coeff-Com: 0.109D+00 0.891D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D+00 0.892D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=4.25D-03 DE=-1.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26548432049 Delta-E= 0.000352677480 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26583699797 IErMin= 2 ErrMin= 6.73D-04 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.76D-05 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: 0.700D-03 0.838D+00 0.161D+00 Coeff-En: 0.000D+00 0.887D+00 0.113D+00 Coeff: 0.960D-04 0.881D+00 0.119D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.89D-03 DE= 3.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26582322777 Delta-E= -0.000338907283 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26583699797 IErMin= 2 ErrMin= 6.73D-04 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 2.76D-05 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.884D-02 0.530D+00-0.454D-01 0.524D+00 Coeff-En: 0.000D+00 0.588D+00 0.000D+00 0.412D+00 Coeff: -0.207D-02 0.574D+00-0.106D-01 0.439D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=1.35D-03 DE=-3.39D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26585655870 Delta-E= -0.000033330933 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26585655870 IErMin= 5 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 2.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-02 0.698D-01 0.232D-01-0.161D-01 0.925D+00 Coeff: -0.225D-02 0.698D-01 0.232D-01-0.161D-01 0.925D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=8.03D-05 DE=-3.33D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26585666517 Delta-E= -0.000000106464 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26585666517 IErMin= 6 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 8.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.572D-01 0.202D-01-0.104D+00 0.536D+00 0.605D+00 Coeff: 0.296D-03-0.572D-01 0.202D-01-0.104D+00 0.536D+00 0.605D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=5.52D-05 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26585672460 Delta-E= -0.000000059437 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26585672460 IErMin= 7 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.129D-01 0.133D-02-0.123D-01-0.450D-01 0.685D-01 Coeff-Com: 0.100D+01 Coeff: 0.243D-03-0.129D-01 0.133D-02-0.123D-01-0.450D-01 0.685D-01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=2.23D-05 DE=-5.94D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26585673121 Delta-E= -0.000000006602 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26585673121 IErMin= 7 ErrMin= 3.26D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03 0.206D-02-0.367D-02 0.115D-01-0.105D+00-0.586D-01 Coeff-Com: 0.473D+00 0.680D+00 Coeff: 0.102D-03 0.206D-02-0.367D-02 0.115D-01-0.105D+00-0.586D-01 Coeff: 0.473D+00 0.680D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=9.93D-06 DE=-6.60D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26585673334 Delta-E= -0.000000002132 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26585673334 IErMin= 9 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.483D-02-0.278D-02 0.105D-01-0.395D-01-0.476D-01 Coeff-Com: -0.512D-01 0.283D+00 0.843D+00 Coeff: -0.261D-04 0.483D-02-0.278D-02 0.105D-01-0.395D-01-0.476D-01 Coeff: -0.512D-01 0.283D+00 0.843D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=8.37D-06 DE=-2.13D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26585673402 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 6.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26585673402 IErMin=10 ErrMin= 6.23D-07 ErrMax= 6.23D-07 EMaxC= 1.00D-01 BMatC= 4.26D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.124D-02-0.140D-03 0.131D-02 0.393D-02-0.823D-02 Coeff-Com: -0.101D+00-0.152D-02 0.310D+00 0.794D+00 Coeff: -0.251D-04 0.124D-02-0.140D-03 0.131D-02 0.393D-02-0.823D-02 Coeff: -0.101D+00-0.152D-02 0.310D+00 0.794D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=4.20D-06 DE=-6.78D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26585673419 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26585673419 IErMin=11 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 4.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05-0.174D-02 0.151D-02-0.489D-02 0.218D-01 0.181D-01 Coeff-Com: -0.290D-01-0.133D+00-0.260D+00 0.451D+00 0.936D+00 Coeff: 0.200D-05-0.174D-02 0.151D-02-0.489D-02 0.218D-01 0.181D-01 Coeff: -0.290D-01-0.133D+00-0.260D+00 0.451D+00 0.936D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.88D-06 DE=-1.78D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26585673428 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26585673428 IErMin=12 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-05-0.491D-03 0.188D-03-0.885D-03 0.261D-02 0.405D-02 Coeff-Com: 0.125D-01-0.159D-01-0.102D+00-0.862D-01 0.205D+00 0.981D+00 Coeff: 0.407D-05-0.491D-03 0.188D-03-0.885D-03 0.261D-02 0.405D-02 Coeff: 0.125D-01-0.159D-01-0.102D+00-0.862D-01 0.205D+00 0.981D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.61D-08 MaxDP=1.29D-06 DE=-9.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26585673429 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26585673429 IErMin=13 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 2.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05-0.497D-04-0.529D-04 0.922D-04-0.110D-02-0.490D-04 Coeff-Com: 0.921D-02 0.606D-02-0.199D-01-0.850D-01 0.185D-02 0.434D+00 Coeff-Com: 0.655D+00 Coeff: 0.173D-05-0.497D-04-0.529D-04 0.922D-04-0.110D-02-0.490D-04 Coeff: 0.921D-02 0.606D-02-0.199D-01-0.850D-01 0.185D-02 0.434D+00 Coeff: 0.655D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.84D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26585673428 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26585673429 IErMin=14 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 5.38D-14 BMatP= 4.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-07 0.791D-04-0.705D-04 0.250D-03-0.119D-02-0.953D-03 Coeff-Com: 0.229D-02 0.665D-02 0.126D-01-0.306D-01-0.448D-01 0.409D-01 Coeff-Com: 0.344D+00 0.671D+00 Coeff: 0.571D-07 0.791D-04-0.705D-04 0.250D-03-0.119D-02-0.953D-03 Coeff: 0.229D-02 0.665D-02 0.126D-01-0.306D-01-0.448D-01 0.409D-01 Coeff: 0.344D+00 0.671D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=7.08D-08 DE= 1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26585673 A.U. after 14 cycles Convg = 0.4517D-08 -V/T = 2.0037 KE= 3.854159972599D+03 PE=-1.165700095782D+04 EE= 2.717599231103D+03 Leave Link 502 at Sat Feb 6 19:44:36 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 19:44:37 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:37 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 19:44:42 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83455962D+00 6.18638360D-01 1.06901295D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.010309087 -0.000945940 -0.004985632 2 17 0.004927814 0.000793903 0.002164263 3 17 0.000406536 0.000137164 0.000188755 4 17 -0.000539111 -0.000021550 -0.000000348 5 6 -0.000739887 -0.000160521 -0.000271515 6 6 0.005646889 0.000702478 0.002937098 7 1 0.000153046 -0.000203902 -0.000150933 8 17 0.000201974 -0.000082413 0.000050668 9 1 -0.000086328 -0.000091051 0.000114601 10 17 0.000338153 -0.000128170 -0.000046958 ------------------------------------------------------------------- Cartesian Forces: Max 0.010309087 RMS 0.002608264 Leave Link 716 at Sat Feb 6 19:44:42 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 0.000679248 RMS 0.000277521 Search for a local minimum. Step number 26 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27752D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -1.15D-04 DEPred=-9.73D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 5.77D-02 DXNew= 7.0919D-01 1.7297D-01 Trust test= 1.18D+00 RLast= 5.77D-02 DXMaxT set to 4.22D-01 Eigenvalues --- 0.00788 0.01232 0.02087 0.02703 0.03313 Eigenvalues --- 0.03834 0.04929 0.06136 0.06916 0.08086 Eigenvalues --- 0.09420 0.10578 0.11347 0.12395 0.14880 Eigenvalues --- 0.17235 0.21097 0.21490 0.26221 0.26501 Eigenvalues --- 0.30112 0.37412 0.44276 0.463001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-9.70385515D-06. DIIS coeffs: 1.21413 -0.21413 Iteration 1 RMS(Cart)= 0.01122679 RMS(Int)= 0.00144017 Iteration 2 RMS(Cart)= 0.00011689 RMS(Int)= 0.00006062 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00006062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36436 -0.00003 -0.00299 0.00061 -0.00238 4.36198 R2 4.27585 -0.00042 0.00308 0.00026 0.00334 4.27918 R3 4.28448 -0.00050 0.00044 0.00012 0.00056 4.28504 R4 3.52590 -0.00045 0.00055 0.00009 0.00066 3.52656 R5 3.64211 -0.00061 -0.00230 -0.00392 -0.00621 3.63591 R6 2.66305 0.00026 -0.00276 -0.00048 -0.00328 2.65977 R7 3.51240 0.00016 0.00146 -0.00048 0.00099 3.51339 R8 2.03576 0.00011 -0.00019 -0.00025 -0.00044 2.03532 R9 2.03418 0.00014 0.00062 0.00019 0.00081 2.03498 R10 3.49690 -0.00028 0.00206 -0.00121 0.00086 3.49776 A1 1.52858 0.00019 0.00043 0.00041 0.00098 1.52956 A2 1.61373 -0.00024 -0.00091 -0.00647 -0.00741 1.60633 A3 2.39529 0.00042 0.00219 0.00941 0.01143 2.40672 A4 3.12600 -0.00068 -0.00174 -0.01067 -0.01230 3.11370 A5 1.57264 -0.00030 -0.00075 -0.00386 -0.00457 1.56807 A6 1.61981 0.00011 0.00036 0.00453 0.00500 1.62481 A7 1.83244 0.00019 0.00128 -0.00043 0.00084 1.83327 A8 1.51614 -0.00028 -0.00043 -0.00166 -0.00214 1.51400 A9 2.02898 -0.00032 -0.00031 -0.00234 -0.00266 2.02632 A10 1.99156 0.00024 0.00148 0.00024 0.00172 1.99329 A11 2.08705 -0.00034 -0.00078 0.00047 -0.00044 2.08661 A12 2.12358 0.00044 0.00199 -0.00046 0.00166 2.12524 A13 1.91145 0.00004 -0.00124 0.00187 0.00063 1.91208 A14 1.94839 -0.00024 0.00072 -0.00122 -0.00049 1.94790 A15 2.17330 0.00021 -0.00157 -0.00377 -0.00537 2.16793 A16 2.10402 0.00025 -0.00010 -0.00087 -0.00093 2.10309 A17 2.09858 -0.00008 0.00110 0.00235 0.00342 2.10200 A18 1.89829 -0.00007 -0.00081 0.00123 0.00040 1.89869 D1 1.13998 -0.00001 0.00003 -0.00677 -0.00688 1.13310 D2 -1.11086 0.00000 0.00070 -0.00749 -0.00693 -1.11779 D3 2.65057 -0.00008 -0.00027 -0.01094 -0.01122 2.63936 D4 0.39974 -0.00008 0.00039 -0.01167 -0.01127 0.38847 D5 -0.79377 -0.00016 -0.00158 -0.00224 -0.00380 -0.79757 D6 -3.04460 -0.00015 -0.00091 -0.00297 -0.00386 -3.04846 D7 -0.73344 0.00028 0.00299 0.00902 0.01200 -0.72144 D8 1.60274 0.00009 0.00064 0.00494 0.00558 1.60832 D9 -2.75529 -0.00019 -0.00159 -0.01067 -0.01227 -2.76756 D10 -0.41912 -0.00037 -0.00394 -0.01475 -0.01869 -0.43781 D11 -0.01293 -0.00017 -0.00288 -0.00144 -0.00434 -0.01727 D12 2.32325 -0.00035 -0.00523 -0.00552 -0.01076 2.31248 D13 0.13932 0.00000 -0.00207 -0.00299 -0.00505 0.13428 D14 -2.32047 -0.00015 -0.00209 -0.00793 -0.01000 -2.33048 D15 2.64004 0.00027 -0.00258 0.00103 -0.00154 2.63850 D16 0.18024 0.00012 -0.00260 -0.00391 -0.00650 0.17374 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.043093 0.001800 NO RMS Displacement 0.011196 0.001200 NO Predicted change in Energy=-2.024218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:42 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 -0.978995 0.354338 -0.032039 2 17 0 -0.931358 -1.854053 0.637893 3 17 0 -3.238150 0.201248 -0.054438 4 17 0 1.138275 0.240391 -0.835752 5 6 0 -1.106121 2.039135 0.760369 6 6 0 -0.992703 2.181300 -0.635320 7 1 0 -0.052802 2.458510 -1.081845 8 17 0 0.313808 2.539077 1.851470 9 1 0 -2.035705 2.216263 1.274694 10 17 0 -2.365822 2.943589 -1.614822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.308261 0.000000 3 Cl 2.264447 3.166208 0.000000 4 Cl 2.267547 3.292675 4.445794 0.000000 5 C 1.866176 3.899032 2.930408 3.289437 0.000000 6 C 1.924040 4.231892 3.049601 2.889354 1.407489 7 H 2.527344 4.725205 4.036984 2.529679 2.163125 8 Cl 3.161018 4.724701 4.659865 3.631096 1.859204 9 H 2.508177 4.265274 2.696804 4.293273 1.077047 10 Cl 3.336572 5.490881 3.273558 4.493654 2.836621 6 7 8 9 10 6 C 0.000000 7 H 1.076868 0.000000 8 Cl 2.831802 2.957234 0.000000 9 H 2.176517 3.089314 2.440716 0.000000 10 Cl 1.850936 2.422691 4.399912 2.997879 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7143105 0.6078880 0.4583132 Leave Link 202 at Sat Feb 6 19:44:42 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.3394690841 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:44:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:43 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:44:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47629073347 Leave Link 401 at Sat Feb 6 19:44:44 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26578829304 DIIS: error= 7.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26578829304 IErMin= 1 ErrMin= 7.05D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=4.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26586651153 Delta-E= -0.000078218493 Rises=F Damp=F DIIS: error= 8.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26586651153 IErMin= 1 ErrMin= 7.05D-04 ErrMax= 8.09D-04 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.09D-03 Coeff-Com: 0.179D+00 0.821D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.823D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=3.53D-03 DE=-7.82D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26551374078 Delta-E= 0.000352770752 Rises=F Damp=F DIIS: error= 3.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26586651153 IErMin= 1 ErrMin= 7.05D-04 ErrMax= 3.98D-03 EMaxC= 1.00D-01 BMatC= 6.96D-04 BMatP= 3.18D-05 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: -0.280D-02 0.828D+00 0.175D+00 Coeff-En: 0.000D+00 0.878D+00 0.122D+00 Coeff: -0.383D-03 0.871D+00 0.130D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.75D-03 DE= 3.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26584970884 Delta-E= -0.000335968062 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26586651153 IErMin= 1 ErrMin= 7.05D-04 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 3.18D-05 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.796D-02 0.546D+00-0.366D-01 0.498D+00 Coeff-En: 0.000D+00 0.596D+00 0.000D+00 0.404D+00 Coeff: -0.178D-02 0.585D+00-0.819D-02 0.425D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.01D-05 MaxDP=1.18D-03 DE=-3.36D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26588609875 Delta-E= -0.000036389902 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26588609875 IErMin= 5 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-03-0.306D-01 0.181D-01-0.119D+00 0.113D+01 Coeff: -0.668D-03-0.306D-01 0.181D-01-0.119D+00 0.113D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=9.26D-05 DE=-3.64D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26588622524 Delta-E= -0.000000126493 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26588622524 IErMin= 6 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.749D-01 0.100D-01-0.116D+00 0.653D+00 0.527D+00 Coeff: 0.452D-03-0.749D-01 0.100D-01-0.116D+00 0.653D+00 0.527D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=4.36D-05 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26588627123 Delta-E= -0.000000045990 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26588627123 IErMin= 7 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 3.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.142D-01-0.431D-02-0.111D-02-0.819D-01 0.113D+00 Coeff-Com: 0.988D+00 Coeff: 0.303D-03-0.142D-01-0.431D-02-0.111D-02-0.819D-01 0.113D+00 Coeff: 0.988D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=4.32D-05 DE=-4.60D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26588628616 Delta-E= -0.000000014927 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26588628616 IErMin= 8 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.178D-01-0.280D-02 0.346D-01-0.246D+00-0.138D+00 Coeff-Com: 0.403D+00 0.931D+00 Coeff: -0.156D-04 0.178D-01-0.280D-02 0.346D-01-0.246D+00-0.138D+00 Coeff: 0.403D+00 0.931D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.08D-05 DE=-1.49D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26588629271 Delta-E= -0.000000006557 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26588629271 IErMin= 9 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-04 0.931D-02 0.751D-04 0.132D-01-0.777D-01-0.797D-01 Coeff-Com: -0.551D-01 0.378D+00 0.812D+00 Coeff: -0.627D-04 0.931D-02 0.751D-04 0.132D-01-0.777D-01-0.797D-01 Coeff: -0.551D-01 0.378D+00 0.812D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=1.27D-05 DE=-6.56D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26588629356 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26588629356 IErMin=10 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 8.76D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.300D-03 0.108D-03-0.981D-03 0.180D-01-0.463D-02 Coeff-Com: -0.977D-01-0.510D-01 0.288D+00 0.848D+00 Coeff: -0.207D-04 0.300D-03 0.108D-03-0.981D-03 0.180D-01-0.463D-02 Coeff: -0.977D-01-0.510D-01 0.288D+00 0.848D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=5.34D-06 DE=-8.48D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26588629374 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26588629374 IErMin=11 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 9.47D-12 BMatP= 8.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-06-0.143D-02 0.166D-03-0.292D-02 0.224D-01 0.947D-02 Coeff-Com: -0.416D-01-0.865D-01 0.189D-01 0.425D+00 0.657D+00 Coeff: -0.614D-06-0.143D-02 0.166D-03-0.292D-02 0.224D-01 0.947D-02 Coeff: -0.416D-01-0.865D-01 0.189D-01 0.425D+00 0.657D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=1.42D-06 DE=-1.77D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26588629376 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26588629376 IErMin=11 ErrMin= 3.00D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 7.47D-12 BMatP= 9.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-05-0.824D-03 0.196D-03-0.144D-02 0.710D-02 0.529D-02 Coeff-Com: 0.294D-02-0.287D-01-0.614D-01-0.335D-02 0.316D+00 0.764D+00 Coeff: 0.472D-05-0.824D-03 0.196D-03-0.144D-02 0.710D-02 0.529D-02 Coeff: 0.294D-02-0.287D-01-0.614D-01-0.335D-02 0.316D+00 0.764D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=5.47D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26588629376 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26588629376 IErMin=13 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 7.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-05-0.517D-04 0.457D-04-0.460D-04-0.908D-03 0.196D-03 Coeff-Com: 0.591D-02 0.373D-02-0.204D-01-0.514D-01 0.819D-02 0.233D+00 Coeff-Com: 0.821D+00 Coeff: 0.125D-05-0.517D-04 0.457D-04-0.460D-04-0.908D-03 0.196D-03 Coeff: 0.591D-02 0.373D-02-0.204D-01-0.514D-01 0.819D-02 0.233D+00 Coeff: 0.821D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=1.54D-07 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26588629 A.U. after 13 cycles Convg = 0.9715D-08 -V/T = 2.0037 KE= 3.854165012697D+03 PE=-1.165773858600D+04 EE= 2.717968217924D+03 Leave Link 502 at Sat Feb 6 19:45:05 2010, MaxMem= 33554432 cpu: 20.5 (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 19:45:05 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:45:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:45:11 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83730835D+00 6.21240502D-01 1.11268765D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.010163188 -0.001571315 -0.004641453 2 17 0.004605287 0.000565704 0.002234976 3 17 0.000608561 0.000231345 0.000079996 4 17 -0.000315345 0.000061940 -0.000079398 5 6 -0.000736345 -0.000182350 0.000738599 6 6 0.005870521 0.001260848 0.001412511 7 1 -0.000275426 -0.000196141 -0.000146955 8 17 0.000119862 0.000018866 0.000000550 9 1 -0.000112377 -0.000127431 0.000208697 10 17 0.000398450 -0.000061467 0.000192477 ------------------------------------------------------------------- Cartesian Forces: Max 0.010163188 RMS 0.002542687 Leave Link 716 at Sat Feb 6 19:45:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001179817 RMS 0.000308968 Search for a local minimum. Step number 27 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30897D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 DE= -2.96D-05 DEPred=-2.02D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 4.33D-02 DXNew= 7.0919D-01 1.2977D-01 Trust test= 1.46D+00 RLast= 4.33D-02 DXMaxT set to 4.22D-01 Eigenvalues --- 0.00492 0.01189 0.02018 0.02663 0.03515 Eigenvalues --- 0.03796 0.04925 0.05720 0.06952 0.08268 Eigenvalues --- 0.09307 0.10420 0.11279 0.13097 0.13280 Eigenvalues --- 0.17259 0.21299 0.21452 0.25750 0.26518 Eigenvalues --- 0.29960 0.37436 0.44166 0.556561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.02415189D-05. DIIS coeffs: 1.58904 -0.43442 -0.15462 Iteration 1 RMS(Cart)= 0.01448418 RMS(Int)= 0.00388675 Iteration 2 RMS(Cart)= 0.00045005 RMS(Int)= 0.00025042 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00025036 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36198 0.00020 -0.00356 0.00149 -0.00206 4.35992 R2 4.27918 -0.00062 0.00419 -0.00144 0.00274 4.28193 R3 4.28504 -0.00027 0.00065 0.00033 0.00098 4.28602 R4 3.52656 -0.00024 0.00079 -0.00019 0.00068 3.52724 R5 3.63591 0.00001 -0.00532 -0.00056 -0.00580 3.63011 R6 2.65977 0.00118 -0.00393 0.00033 -0.00381 2.65596 R7 3.51339 0.00010 0.00164 0.00165 0.00329 3.51668 R8 2.03532 0.00018 -0.00040 -0.00038 -0.00077 2.03455 R9 2.03498 -0.00023 0.00092 -0.00071 0.00022 2.03520 R10 3.49776 -0.00042 0.00200 -0.00032 0.00168 3.49944 A1 1.52956 0.00031 0.00089 0.00316 0.00449 1.53406 A2 1.60633 -0.00008 -0.00502 -0.00496 -0.01010 1.59623 A3 2.40672 0.00021 0.00831 0.00766 0.01519 2.42191 A4 3.11370 -0.00064 -0.00850 -0.00904 -0.01707 3.09663 A5 1.56807 -0.00039 -0.00323 -0.00232 -0.00544 1.56263 A6 1.62481 0.00000 0.00321 0.00193 0.00554 1.63035 A7 1.83327 0.00015 0.00141 0.00275 0.00414 1.83741 A8 1.51400 -0.00042 -0.00157 -0.00266 -0.00444 1.50955 A9 2.02632 -0.00017 -0.00179 -0.00228 -0.00412 2.02220 A10 1.99329 0.00016 0.00208 0.00129 0.00339 1.99668 A11 2.08661 -0.00035 -0.00083 -0.00036 -0.00172 2.08489 A12 2.12524 0.00044 0.00241 0.00038 0.00329 2.12853 A13 1.91208 0.00000 -0.00053 0.00062 0.00011 1.91219 A14 1.94790 -0.00001 0.00023 0.00023 0.00050 1.94840 A15 2.16793 0.00023 -0.00430 -0.00281 -0.00720 2.16072 A16 2.10309 0.00037 -0.00062 -0.00020 -0.00062 2.10247 A17 2.10200 -0.00012 0.00281 0.00177 0.00439 2.10639 A18 1.89869 -0.00017 -0.00035 0.00033 -0.00006 1.89863 D1 1.13310 0.00002 -0.00403 -0.00671 -0.01136 1.12174 D2 -1.11779 0.00003 -0.00358 -0.00670 -0.01087 -1.12866 D3 2.63936 0.00004 -0.00680 -0.00513 -0.01191 2.62745 D4 0.38847 0.00004 -0.00635 -0.00511 -0.01142 0.37704 D5 -0.79757 -0.00019 -0.00338 -0.00745 -0.01075 -0.80832 D6 -3.04846 -0.00018 -0.00293 -0.00743 -0.01026 -3.05872 D7 -0.72144 0.00032 0.00923 0.03255 0.04171 -0.67973 D8 1.60832 0.00030 0.00374 0.03006 0.03377 1.64208 D9 -2.76756 -0.00016 -0.00837 -0.00569 -0.01413 -2.78170 D10 -0.43781 -0.00019 -0.01385 -0.00818 -0.02208 -0.45988 D11 -0.01727 -0.00016 -0.00464 -0.00766 -0.01239 -0.02966 D12 2.31248 -0.00019 -0.01012 -0.01015 -0.02033 2.29215 D13 0.13428 0.00007 -0.00447 -0.00306 -0.00746 0.12682 D14 -2.33048 -0.00001 -0.00740 -0.00634 -0.01369 -2.34417 D15 2.63850 0.00022 -0.00278 -0.00171 -0.00444 2.63405 D16 0.17374 0.00015 -0.00571 -0.00499 -0.01067 0.16307 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.046868 0.001800 NO RMS Displacement 0.014377 0.001200 NO Predicted change in Energy=-2.761914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.982278 0.357240 -0.026781 2 17 0 -0.919873 -1.857894 0.615334 3 17 0 -3.243125 0.206034 -0.029637 4 17 0 1.130049 0.239821 -0.844344 5 6 0 -1.111376 2.044138 0.761677 6 6 0 -0.988859 2.180439 -0.631794 7 1 0 -0.045640 2.455930 -1.072625 8 17 0 0.308772 2.538698 1.857902 9 1 0 -2.041452 2.226374 1.272458 10 17 0 -2.355791 2.929018 -1.631980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307169 0.000000 3 Cl 2.265899 3.173844 0.000000 4 Cl 2.268066 3.276164 4.448543 0.000000 5 C 1.866536 3.909469 2.923894 3.295276 0.000000 6 C 1.920973 4.227082 3.056564 2.881136 1.405471 7 H 2.524991 4.714082 4.046451 2.519027 2.161025 8 Cl 3.158734 4.731127 4.649741 3.641629 1.860945 9 H 2.510684 4.286140 2.687236 4.299496 1.076638 10 Cl 3.328249 5.479673 3.281693 4.472497 2.839221 6 7 8 9 10 6 C 0.000000 7 H 1.076982 0.000000 8 Cl 2.830332 2.953040 0.000000 9 H 2.176290 3.087941 2.442098 0.000000 10 Cl 1.851822 2.423528 4.408120 3.004709 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7132143 0.6072697 0.4602009 Leave Link 202 at Sat Feb 6 19:45:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.6274830590 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:45:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:13 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47655980940 Leave Link 401 at Sat Feb 6 19:45:15 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26574559113 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26574559113 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 2.80D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 GapD= 0.108 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.86D-04 MaxDP=4.49D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26589539453 Delta-E= -0.000149803398 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26589539453 IErMin= 2 ErrMin= 9.15D-04 ErrMax= 9.15D-04 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 2.80D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 Coeff-Com: 0.137D+00 0.863D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.136D+00 0.864D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=4.24D-03 DE=-1.50D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26537684566 Delta-E= 0.000518548872 Rises=F Damp=F DIIS: error= 4.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26589539453 IErMin= 2 ErrMin= 9.15D-04 ErrMax= 4.82D-03 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 4.10D-05 IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 Coeff-Com: -0.643D-02 0.840D+00 0.166D+00 Coeff-En: 0.000D+00 0.888D+00 0.112D+00 Coeff: -0.810D-03 0.882D+00 0.119D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=2.10D-03 DE= 5.19D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26586407045 Delta-E= -0.000487224794 Rises=F Damp=F DIIS: error= 1.53D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26589539453 IErMin= 2 ErrMin= 9.15D-04 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 4.10D-05 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: -0.821D-02 0.529D+00-0.706D-01 0.550D+00 Coeff-En: 0.000D+00 0.624D+00 0.000D+00 0.376D+00 Coeff: -0.167D-02 0.605D+00-0.144D-01 0.412D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=1.27D-03 DE=-4.87D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26592103312 Delta-E= -0.000056962667 Rises=F Damp=F DIIS: error= 7.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26592103312 IErMin= 5 ErrMin= 7.46D-05 ErrMax= 7.46D-05 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 4.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-03-0.287D-01 0.552D-01-0.244D+00 0.122D+01 Coeff: -0.694D-03-0.287D-01 0.552D-01-0.244D+00 0.122D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=1.26D-04 DE=-5.70D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26592130903 Delta-E= -0.000000275909 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26592130903 IErMin= 6 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.782D-01 0.361D-01-0.202D+00 0.718D+00 0.525D+00 Coeff: 0.524D-03-0.782D-01 0.361D-01-0.202D+00 0.718D+00 0.525D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=5.41D-05 DE=-2.76D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26592138566 Delta-E= -0.000000076630 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26592138566 IErMin= 7 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 6.32D-09 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.138D-01-0.552D-02 0.393D-02-0.672D-01 0.102D+00 Coeff-Com: 0.981D+00 Coeff: 0.290D-03-0.138D-01-0.552D-02 0.393D-02-0.672D-01 0.102D+00 Coeff: 0.981D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.81D-05 DE=-7.66D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26592140656 Delta-E= -0.000000020904 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26592140656 IErMin= 8 ErrMin= 5.30D-06 ErrMax= 5.30D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 6.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-05 0.172D-01-0.126D-01 0.643D-01-0.262D+00-0.126D+00 Coeff-Com: 0.489D+00 0.830D+00 Coeff: -0.635D-05 0.172D-01-0.126D-01 0.643D-01-0.262D+00-0.126D+00 Coeff: 0.489D+00 0.830D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=3.27D-05 DE=-2.09D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26592141548 Delta-E= -0.000000008921 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26592141548 IErMin= 9 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-04 0.877D-02-0.303D-02 0.222D-01-0.816D-01-0.699D-01 Coeff-Com: -0.298D-01 0.289D+00 0.865D+00 Coeff: -0.602D-04 0.877D-02-0.303D-02 0.222D-01-0.816D-01-0.699D-01 Coeff: -0.298D-01 0.289D+00 0.865D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=1.59D-05 DE=-8.92D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26592141699 Delta-E= -0.000000001507 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26592141699 IErMin=10 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 3.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-04-0.134D-02 0.146D-02-0.752D-02 0.360D-01 0.665D-02 Coeff-Com: -0.117D+00-0.117D+00 0.223D+00 0.975D+00 Coeff: -0.141D-04-0.134D-02 0.146D-02-0.752D-02 0.360D-01 0.665D-02 Coeff: -0.117D+00-0.117D+00 0.223D+00 0.975D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=8.27D-06 DE=-1.51D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26592141734 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26592141734 IErMin=11 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05-0.173D-02 0.106D-02-0.569D-02 0.217D-01 0.104D-01 Coeff-Com: -0.223D-01-0.674D-01-0.789D-01 0.223D+00 0.920D+00 Coeff: 0.598D-05-0.173D-02 0.106D-02-0.569D-02 0.217D-01 0.104D-01 Coeff: -0.223D-01-0.674D-01-0.789D-01 0.223D+00 0.920D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.18D-06 DE=-3.57D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26592141736 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26592141736 IErMin=12 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-05-0.577D-03 0.338D-03-0.152D-02 0.443D-02 0.313D-02 Coeff-Com: 0.583D-02-0.118D-01-0.656D-01-0.380D-01 0.411D+00 0.693D+00 Coeff: 0.415D-05-0.577D-03 0.338D-03-0.152D-02 0.443D-02 0.313D-02 Coeff: 0.583D-02-0.118D-01-0.656D-01-0.380D-01 0.411D+00 0.693D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=5.06D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26592141735 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26592141736 IErMin=13 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 5.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-06 0.918D-04-0.737D-04 0.488D-03-0.235D-02-0.715D-03 Coeff-Com: 0.652D-02 0.853D-02-0.106D-01-0.539D-01-0.163D-01 0.280D+00 Coeff-Com: 0.789D+00 Coeff: 0.577D-06 0.918D-04-0.737D-04 0.488D-03-0.235D-02-0.715D-03 Coeff: 0.652D-02 0.853D-02-0.106D-01-0.539D-01-0.163D-01 0.280D+00 Coeff: 0.789D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.50D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26592141738 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26592141738 IErMin=13 ErrMin= 2.21D-08 ErrMax= 4.41D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-06 0.103D-03-0.793D-04 0.364D-03-0.131D-02-0.547D-03 Coeff-Com: 0.154D-02 0.402D-02 0.329D-02-0.120D-01-0.491D-01 0.160D-01 Coeff-Com: 0.224D+00 0.813D+00 Coeff: -0.343D-06 0.103D-03-0.793D-04 0.364D-03-0.131D-02-0.547D-03 Coeff: 0.154D-02 0.402D-02 0.329D-02-0.120D-01-0.491D-01 0.160D-01 Coeff: 0.224D+00 0.813D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=4.89D-08 DE=-2.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26592142 A.U. after 14 cycles Convg = 0.3857D-08 -V/T = 2.0037 KE= 3.854168663454D+03 PE=-1.165832081372D+04 EE= 2.718258745795D+03 Leave Link 502 at Sat Feb 6 19:45:36 2010, MaxMem= 33554432 cpu: 21.7 (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 19:45:37 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:45:37 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:45:42 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83911240D+00 6.26991436D-01 1.22727546D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.009822598 -0.002186936 -0.004770326 2 17 0.003996630 0.000470434 0.002385155 3 17 0.000866801 0.000127593 0.000111323 4 17 0.000065539 0.000167118 -0.000013287 5 6 -0.000424922 -0.000080453 0.002004516 6 6 0.005685008 0.001844305 -0.000140134 7 1 -0.000558590 -0.000202747 -0.000240341 8 17 -0.000104800 0.000035972 -0.000216593 9 1 -0.000244133 -0.000191581 0.000311561 10 17 0.000541064 0.000016295 0.000568126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822598 RMS 0.002502949 Leave Link 716 at Sat Feb 6 19:45:42 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 0.002149468 RMS 0.000450396 Search for a local minimum. Step number 28 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45040D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.51D-05 DEPred=-2.76D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 7.86D-02 DXNew= 7.0919D-01 2.3589D-01 Trust test= 1.27D+00 RLast= 7.86D-02 DXMaxT set to 4.22D-01 Eigenvalues --- 0.00251 0.01227 0.02382 0.02671 0.03407 Eigenvalues --- 0.03906 0.05065 0.05575 0.07013 0.08242 Eigenvalues --- 0.09214 0.10250 0.10759 0.12768 0.13874 Eigenvalues --- 0.17234 0.21329 0.22455 0.24891 0.26574 Eigenvalues --- 0.29851 0.37372 0.44177 0.532951000.00000 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: 28 27 26 25 RFO step: Lambda=-1.62220961D-05. DIIS coeffs: 2.21376 -1.63342 0.22755 0.19211 Iteration 1 RMS(Cart)= 0.01984195 RMS(Int)= 0.00856494 Iteration 2 RMS(Cart)= 0.00145155 RMS(Int)= 0.00068798 Iteration 3 RMS(Cart)= 0.00005200 RMS(Int)= 0.00068737 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00068737 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35992 0.00032 0.00117 -0.00079 0.00038 4.36030 R2 4.28193 -0.00088 -0.00083 -0.00070 -0.00153 4.28040 R3 4.28602 0.00006 0.00056 0.00129 0.00185 4.28787 R4 3.52724 -0.00004 0.00005 0.00150 0.00181 3.52905 R5 3.63011 0.00066 -0.00236 -0.00311 -0.00519 3.62492 R6 2.65596 0.00215 -0.00078 -0.00115 -0.00266 2.65330 R7 3.51668 -0.00020 0.00227 0.00243 0.00470 3.52138 R8 2.03455 0.00033 -0.00058 -0.00033 -0.00092 2.03364 R9 2.03520 -0.00045 -0.00063 0.00008 -0.00056 2.03464 R10 3.49944 -0.00070 -0.00018 0.00028 0.00010 3.49953 A1 1.53406 0.00012 0.00466 0.00282 0.00835 1.54241 A2 1.59623 0.00014 -0.00834 -0.00762 -0.01596 1.58026 A3 2.42191 -0.00013 0.01168 0.00785 0.01691 2.43882 A4 3.09663 -0.00050 -0.01400 -0.01020 -0.02295 3.07368 A5 1.56263 -0.00031 -0.00401 -0.00353 -0.00736 1.55527 A6 1.63035 0.00015 0.00431 0.00526 0.01051 1.64086 A7 1.83741 -0.00002 0.00353 0.00128 0.00487 1.84228 A8 1.50955 -0.00054 -0.00411 -0.00237 -0.00693 1.50263 A9 2.02220 -0.00010 -0.00360 -0.00388 -0.00761 2.01460 A10 1.99668 0.00009 0.00207 0.00259 0.00468 2.00136 A11 2.08489 -0.00038 -0.00120 -0.00136 -0.00388 2.08101 A12 2.12853 0.00042 0.00151 0.00221 0.00494 2.13346 A13 1.91219 0.00001 0.00098 0.00077 0.00179 1.91398 A14 1.94840 0.00016 0.00017 -0.00003 0.00026 1.94867 A15 2.16072 0.00035 -0.00508 -0.00406 -0.00929 2.15143 A16 2.10247 0.00044 -0.00027 0.00021 0.00054 2.10301 A17 2.10639 -0.00012 0.00290 0.00143 0.00371 2.11010 A18 1.89863 -0.00027 0.00049 0.00040 0.00088 1.89951 D1 1.12174 0.00010 -0.01093 -0.00958 -0.02216 1.09958 D2 -1.12866 0.00009 -0.01091 -0.00949 -0.02200 -1.15066 D3 2.62745 -0.00005 -0.00950 -0.00997 -0.01936 2.60809 D4 0.37704 -0.00006 -0.00949 -0.00989 -0.01920 0.35784 D5 -0.80832 -0.00001 -0.01004 -0.00411 -0.01388 -0.82220 D6 -3.05872 -0.00002 -0.01002 -0.00403 -0.01372 -3.07244 D7 -0.67973 0.00038 0.04291 0.06452 0.10720 -0.57253 D8 1.64208 0.00054 0.03807 0.06041 0.09828 1.74036 D9 -2.78170 -0.00020 -0.01058 -0.01010 -0.02084 -2.80254 D10 -0.45988 -0.00004 -0.01542 -0.01421 -0.02976 -0.48965 D11 -0.02966 0.00004 -0.01064 -0.00431 -0.01518 -0.04484 D12 2.29215 0.00020 -0.01547 -0.00842 -0.02410 2.26805 D13 0.12682 0.00012 -0.00508 -0.00573 -0.01063 0.11619 D14 -2.34417 0.00014 -0.01054 -0.00933 -0.01972 -2.36388 D15 2.63405 0.00021 -0.00243 -0.00258 -0.00493 2.62913 D16 0.16307 0.00023 -0.00789 -0.00619 -0.01401 0.14906 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.068491 0.001800 NO RMS Displacement 0.019491 0.001200 NO Predicted change in Energy=-3.014445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:42 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 -0.989308 0.360997 -0.022233 2 17 0 -0.899636 -1.862062 0.589269 3 17 0 -3.249243 0.211042 0.006607 4 17 0 1.117621 0.239032 -0.855626 5 6 0 -1.120465 2.050576 0.762397 6 6 0 -0.983199 2.180762 -0.628864 7 1 0 -0.035265 2.452141 -1.061328 8 17 0 0.301350 2.532712 1.866193 9 1 0 -2.051550 2.240138 1.267623 10 17 0 -2.339877 2.914459 -1.653828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307372 0.000000 3 Cl 2.265088 3.187147 0.000000 4 Cl 2.269046 3.251406 4.451262 0.000000 5 C 1.867492 3.922687 2.913211 3.302836 0.000000 6 C 1.918224 4.223180 3.068969 2.869701 1.404065 7 H 2.522459 4.699357 4.061116 2.503860 2.159835 8 Cl 3.154092 4.731483 4.631945 3.651789 1.863432 9 H 2.514610 4.314524 2.672426 4.307698 1.076154 10 Cl 3.317576 5.470003 3.300372 4.444022 2.841022 6 7 8 9 10 6 C 0.000000 7 H 1.076686 0.000000 8 Cl 2.828294 2.947911 0.000000 9 H 2.177513 3.087777 2.445409 0.000000 10 Cl 1.851874 2.424053 4.417279 3.012096 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7127540 0.6057762 0.4629824 Leave Link 202 at Sat Feb 6 19:45:42 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.0714364229 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:45:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:43 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47631430647 Leave Link 401 at Sat Feb 6 19:45:44 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26567529190 DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26567529190 IErMin= 1 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-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=3.95D-04 MaxDP=5.79D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26594889581 Delta-E= -0.000273603909 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26594889581 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 7.75D-05 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.142D+00 0.858D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.141D+00 0.859D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=5.31D-03 DE=-2.74D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26498503387 Delta-E= 0.000963861940 Rises=F Damp=F DIIS: error= 6.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26594889581 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 6.58D-03 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 7.75D-05 IDIUse=3 WtCom= 1.10D-01 WtEn= 8.90D-01 Coeff-Com: -0.651D-02 0.839D+00 0.168D+00 Coeff-En: 0.000D+00 0.887D+00 0.113D+00 Coeff: -0.714D-03 0.881D+00 0.119D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=2.84D-03 DE= 9.64D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26588737206 Delta-E= -0.000902338185 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26594889581 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 7.75D-05 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.833D-02 0.523D+00-0.789D-01 0.565D+00 Coeff-En: 0.000D+00 0.627D+00 0.000D+00 0.373D+00 Coeff: -0.148D-02 0.609D+00-0.140D-01 0.407D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=8.43D-05 MaxDP=1.63D-03 DE=-9.02D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26599682933 Delta-E= -0.000109457274 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26599682933 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 7.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.824D-03-0.232D-01 0.768D-01-0.312D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.823D-03-0.231D-01 0.767D-01-0.311D+00 0.126D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.69D-04 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26599740437 Delta-E= -0.000000575034 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26599740437 IErMin= 6 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 6.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.779D-01 0.527D-01-0.257D+00 0.790D+00 0.492D+00 Coeff: 0.489D-03-0.779D-01 0.527D-01-0.257D+00 0.790D+00 0.492D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=7.50D-05 DE=-5.75D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26599754688 Delta-E= -0.000000142515 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26599754688 IErMin= 7 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-03-0.177D-01-0.474D-02-0.529D-02-0.187D-01 0.122D+00 Coeff-Com: 0.924D+00 Coeff: 0.316D-03-0.177D-01-0.474D-02-0.529D-02-0.187D-01 0.122D+00 Coeff: 0.924D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=5.94D-05 DE=-1.43D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26599758527 Delta-E= -0.000000038387 Rises=F Damp=F DIIS: error= 8.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26599758527 IErMin= 8 ErrMin= 8.35D-06 ErrMax= 8.35D-06 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-04 0.190D-01-0.166D-01 0.811D-01-0.268D+00-0.138D+00 Coeff-Com: 0.278D+00 0.104D+01 Coeff: -0.416D-04 0.190D-01-0.166D-01 0.811D-01-0.268D+00-0.138D+00 Coeff: 0.278D+00 0.104D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=4.89D-05 DE=-3.84D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26599760246 Delta-E= -0.000000017195 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26599760246 IErMin= 9 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-04 0.930D-02-0.518D-02 0.300D-01-0.934D-01-0.707D-01 Coeff-Com: -0.506D-01 0.355D+00 0.825D+00 Coeff: -0.637D-04 0.930D-02-0.518D-02 0.300D-01-0.934D-01-0.707D-01 Coeff: -0.506D-01 0.355D+00 0.825D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=1.79D-05 DE=-1.72D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26599760435 Delta-E= -0.000000001886 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26599760435 IErMin=10 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04-0.762D-03 0.167D-02-0.718D-02 0.276D-01 0.307D-02 Coeff-Com: -0.922D-01-0.119D+00 0.365D+00 0.822D+00 Coeff: -0.139D-04-0.762D-03 0.167D-02-0.718D-02 0.276D-01 0.307D-02 Coeff: -0.922D-01-0.119D+00 0.365D+00 0.822D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=8.71D-06 DE=-1.89D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26599760478 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26599760478 IErMin=11 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-05-0.181D-02 0.165D-02-0.813D-02 0.276D-01 0.115D-01 Coeff-Com: -0.362D-01-0.110D+00 0.422D-01 0.391D+00 0.682D+00 Coeff: 0.267D-05-0.181D-02 0.165D-02-0.813D-02 0.276D-01 0.115D-01 Coeff: -0.362D-01-0.110D+00 0.422D-01 0.391D+00 0.682D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=2.39D-06 DE=-4.35D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26599760484 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26599760484 IErMin=11 ErrMin= 3.68D-07 ErrMax= 4.79D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-05-0.784D-03 0.579D-03-0.275D-02 0.818D-02 0.486D-02 Coeff-Com: 0.195D-02-0.283D-01-0.633D-01 0.192D-01 0.346D+00 0.714D+00 Coeff: 0.446D-05-0.784D-03 0.579D-03-0.275D-02 0.818D-02 0.486D-02 Coeff: 0.195D-02-0.283D-01-0.633D-01 0.192D-01 0.346D+00 0.714D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.69D-08 MaxDP=8.60D-07 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26599760480 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26599760484 IErMin=13 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 9.72D-13 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-06 0.759D-04-0.927D-04 0.592D-03-0.247D-02-0.675D-03 Coeff-Com: 0.669D-02 0.116D-01-0.248D-01-0.596D-01-0.227D-01 0.208D+00 Coeff-Com: 0.883D+00 Coeff: 0.902D-06 0.759D-04-0.927D-04 0.592D-03-0.247D-02-0.675D-03 Coeff: 0.669D-02 0.116D-01-0.248D-01-0.596D-01-0.227D-01 0.208D+00 Coeff: 0.883D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=3.42D-07 DE= 3.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26599760483 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3868.26599760484 IErMin=14 ErrMin= 5.85D-08 ErrMax= 5.85D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 9.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-06 0.109D-03-0.103D-03 0.470D-03-0.150D-02-0.620D-03 Coeff-Com: 0.133D-02 0.555D-02 0.106D-02-0.149D-01-0.392D-01-0.266D-01 Coeff-Com: 0.199D+00 0.875D+00 Coeff: -0.353D-06 0.109D-03-0.103D-03 0.470D-03-0.150D-02-0.620D-03 Coeff: 0.133D-02 0.555D-02 0.106D-02-0.149D-01-0.392D-01-0.266D-01 Coeff: 0.199D+00 0.875D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=6.66D-08 DE=-2.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26599760 A.U. after 14 cycles Convg = 0.5859D-08 -V/T = 2.0037 KE= 3.854172261982D+03 PE=-1.165921927827D+04 EE= 2.718709582261D+03 Leave Link 502 at Sat Feb 6 19:46:06 2010, MaxMem= 33554432 cpu: 21.9 (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 19:46:06 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:46:07 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 19:46:12 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83621364D+00 6.37396977D-01 1.29814815D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008692291 -0.002781911 -0.004656144 2 17 0.002976113 0.000560675 0.002545878 3 17 0.000766461 -0.000028569 -0.000080608 4 17 0.000594447 0.000334792 -0.000083690 5 6 0.000538090 -0.000100285 0.002739806 6 6 0.004943894 0.002061554 -0.000914059 7 1 -0.000649132 -0.000106329 -0.000383148 8 17 -0.000549338 0.000100928 -0.000421538 9 1 -0.000316043 -0.000172999 0.000418401 10 17 0.000387800 0.000132144 0.000835101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008692291 RMS 0.002318534 Leave Link 716 at Sat Feb 6 19:46:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002603036 RMS 0.000551836 Search for a local minimum. Step number 29 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55184D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 23 24 25 26 27 28 29 DE= -7.62D-05 DEPred=-3.01D-05 R= 2.53D+00 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 7.0919D-01 4.9990D-01 Trust test= 2.53D+00 RLast= 1.67D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00099 0.01329 0.02521 0.02836 0.03640 Eigenvalues --- 0.04306 0.05088 0.05642 0.07133 0.08378 Eigenvalues --- 0.09310 0.10155 0.10572 0.12475 0.15507 Eigenvalues --- 0.17869 0.20917 0.23611 0.24034 0.27932 Eigenvalues --- 0.30107 0.37369 0.44248 0.510921000.00000 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: 29 28 27 26 25 RFO step: Lambda=-2.55877063D-05. DIIS coeffs: 3.38713 -4.68045 0.00257 2.66941 -0.37865 Iteration 1 RMS(Cart)= 0.01170196 RMS(Int)= 0.00258960 Iteration 2 RMS(Cart)= 0.00038082 RMS(Int)= 0.00188854 Iteration 3 RMS(Cart)= 0.00001742 RMS(Int)= 0.00188848 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00188848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36030 0.00025 0.00582 -0.00210 0.00372 4.36402 R2 4.28040 -0.00077 -0.01215 -0.00020 -0.01236 4.26804 R3 4.28787 0.00057 0.00166 0.00245 0.00411 4.29198 R4 3.52905 0.00014 0.00222 -0.00531 -0.00376 3.52529 R5 3.62492 0.00109 0.01104 -0.00534 0.00503 3.62995 R6 2.65330 0.00260 0.00505 -0.00070 0.00615 2.65944 R7 3.52138 -0.00064 0.00400 -0.00245 0.00155 3.52293 R8 2.03364 0.00044 0.00025 0.00025 0.00051 2.03414 R9 2.03464 -0.00045 -0.00258 0.00129 -0.00129 2.03335 R10 3.49953 -0.00069 -0.00192 -0.00196 -0.00389 3.49565 A1 1.54241 -0.00008 0.00814 0.00275 0.00825 1.55066 A2 1.58026 0.00050 0.00042 -0.00568 -0.00540 1.57486 A3 2.43882 -0.00049 -0.01678 0.00259 -0.00766 2.43116 A4 3.07368 -0.00019 0.00948 -0.00708 -0.00370 3.06998 A5 1.55527 0.00002 0.00405 0.00318 0.00659 1.56186 A6 1.64086 0.00022 0.00157 0.00476 0.00385 1.64472 A7 1.84228 -0.00033 0.00246 0.00099 0.00325 1.84553 A8 1.50263 -0.00067 -0.00220 -0.00258 -0.00379 1.49883 A9 2.01460 0.00025 -0.00317 -0.00310 -0.00596 2.00864 A10 2.00136 -0.00011 0.00205 -0.00042 0.00154 2.00290 A11 2.08101 -0.00017 -0.00569 0.00402 0.00167 2.08268 A12 2.13346 0.00023 0.00397 -0.00308 -0.00217 2.13130 A13 1.91398 -0.00011 0.00039 0.00139 0.00168 1.91566 A14 1.94867 0.00043 0.00188 -0.00289 -0.00126 1.94741 A15 2.15143 0.00024 0.00388 -0.00214 0.00223 2.15367 A16 2.10301 0.00032 0.00465 -0.00135 0.00185 2.10486 A17 2.11010 -0.00006 -0.00710 0.00241 -0.00331 2.10680 A18 1.89951 -0.00027 -0.00013 0.00225 0.00238 1.90189 D1 1.09958 0.00009 -0.01103 -0.01614 -0.02318 1.07641 D2 -1.15066 0.00011 -0.01047 -0.01475 -0.02138 -1.17204 D3 2.60809 0.00004 0.00632 -0.00833 -0.00215 2.60594 D4 0.35784 0.00005 0.00688 -0.00695 -0.00035 0.35749 D5 -0.82220 0.00005 -0.00255 -0.00965 -0.01285 -0.83505 D6 -3.07244 0.00007 -0.00199 -0.00826 -0.01105 -3.08350 D7 -0.57253 0.00041 0.13805 0.05786 0.19654 -0.37599 D8 1.74036 0.00077 0.14551 0.05552 0.20146 1.94182 D9 -2.80254 -0.00002 0.00797 -0.00100 0.00739 -2.79515 D10 -0.48965 0.00034 0.01543 -0.00334 0.01230 -0.47734 D11 -0.04484 0.00018 -0.00295 -0.00487 -0.00719 -0.05203 D12 2.26805 0.00054 0.00451 -0.00721 -0.00228 2.26577 D13 0.11619 0.00021 -0.00038 -0.00131 -0.00217 0.11402 D14 -2.36388 0.00032 0.00355 -0.00782 -0.00462 -2.36850 D15 2.62913 0.00008 -0.00260 0.00350 0.00063 2.62976 D16 0.14906 0.00020 0.00133 -0.00301 -0.00182 0.14724 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.039963 0.001800 NO RMS Displacement 0.011889 0.001200 NO Predicted change in Energy=-2.986445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.994717 0.362476 -0.020413 2 17 0 -0.883479 -1.856246 0.610417 3 17 0 -3.247822 0.206462 -0.005387 4 17 0 1.107665 0.235830 -0.870349 5 6 0 -1.123098 2.050699 0.762861 6 6 0 -0.982690 2.183658 -0.631108 7 1 0 -0.033870 2.449917 -1.063114 8 17 0 0.300264 2.517458 1.872643 9 1 0 -2.055091 2.244871 1.265223 10 17 0 -2.336734 2.924671 -1.650564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309340 0.000000 3 Cl 2.258550 3.197515 0.000000 4 Cl 2.271220 3.245628 4.440641 0.000000 5 C 1.865501 3.917253 2.916482 3.307178 0.000000 6 C 1.920884 4.227535 3.071100 2.867203 1.407317 7 H 2.523462 4.697401 4.059725 2.498487 2.163325 8 Cl 3.147155 4.703589 4.632129 3.658105 1.864253 9 H 2.514093 4.315161 2.681822 4.312765 1.076421 10 Cl 3.320126 5.484628 3.305351 4.438748 2.839253 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 Cl 2.833049 2.955483 0.000000 9 H 2.179418 3.090070 2.447643 0.000000 10 Cl 1.849817 2.423566 4.419567 3.007202 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7146756 0.6041184 0.4637613 Leave Link 202 at Sat Feb 6 19:46:12 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.2267423143 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:46:12 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:13 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:46:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47591852297 Leave Link 401 at Sat Feb 6 19:46:14 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26612710854 DIIS: error= 8.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26612710854 IErMin= 1 ErrMin= 8.02D-04 ErrMax= 8.02D-04 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 1.99D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=4.32D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26624174328 Delta-E= -0.000114634742 Rises=F Damp=F DIIS: error= 8.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26624174328 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 8.46D-05 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 1.99D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D-02 0.996D+00 Coeff: 0.426D-02 0.996D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.20D-05 MaxDP=1.04D-03 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26623865085 Delta-E= 0.000003092432 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26624174328 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 2.25D-06 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: -0.817D-02 0.658D+00 0.351D+00 Coeff-En: 0.000D+00 0.636D+00 0.364D+00 Coeff: -0.345D-02 0.645D+00 0.359D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=9.46D-04 DE= 3.09D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26624437329 Delta-E= -0.000005722434 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26624437329 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 2.25D-06 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.754D-02 0.501D+00 0.316D+00 0.190D+00 Coeff-En: 0.000D+00 0.000D+00 0.171D+00 0.829D+00 Coeff: -0.278D-02 0.185D+00 0.225D+00 0.593D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.58D-05 MaxDP=7.07D-04 DE=-5.72D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26622971260 Delta-E= 0.000014660688 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -3868.26624437329 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 2.25D-06 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: -0.113D-02 0.786D-02 0.415D-01 0.712D+00 0.240D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.784D+00 0.216D+00 Coeff: -0.289D-03 0.202D-02 0.106D-01 0.765D+00 0.222D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=4.04D-04 DE= 1.47D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26624542254 Delta-E= -0.000015709943 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26624542254 IErMin= 2 ErrMin= 8.46D-05 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 2.25D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: 0.337D-03-0.629D-01-0.635D-01 0.523D+00 0.591D-01 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.395D+00 0.000D+00 0.605D+00 Coeff: 0.336D-03-0.628D-01-0.634D-01 0.522D+00 0.590D-01 0.544D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=1.76D-04 DE=-1.57D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26624649586 Delta-E= -0.000001073317 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26624649586 IErMin= 7 ErrMin= 8.55D-06 ErrMax= 8.55D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.156D-01-0.228D-01-0.124D-01-0.254D-01 0.126D+00 Coeff-Com: 0.950D+00 Coeff: 0.255D-03-0.156D-01-0.228D-01-0.124D-01-0.254D-01 0.126D+00 Coeff: 0.950D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.51D-05 DE=-1.07D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26624650925 Delta-E= -0.000000013398 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26624650925 IErMin= 8 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04 0.152D-01 0.105D-01-0.170D+00-0.351D-01-0.119D+00 Coeff-Com: 0.344D+00 0.955D+00 Coeff: -0.176D-04 0.152D-01 0.105D-01-0.170D+00-0.351D-01-0.119D+00 Coeff: 0.344D+00 0.955D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.76D-05 DE=-1.34D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26624651491 Delta-E= -0.000000005660 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26624651491 IErMin= 9 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-04 0.104D-01 0.106D-01-0.731D-01-0.106D-01-0.867D-01 Coeff-Com: -0.925D-01 0.468D+00 0.774D+00 Coeff: -0.645D-04 0.104D-01 0.106D-01-0.731D-01-0.106D-01-0.867D-01 Coeff: -0.925D-01 0.468D+00 0.774D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.20D-05 DE=-5.66D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26624651588 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26624651588 IErMin=10 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.207D-02 0.348D-02-0.419D-02 0.296D-02-0.196D-01 Coeff-Com: -0.898D-01 0.222D-01 0.304D+00 0.779D+00 Coeff: -0.265D-04 0.207D-02 0.348D-02-0.419D-02 0.296D-02-0.196D-01 Coeff: -0.898D-01 0.222D-01 0.304D+00 0.779D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.96D-06 DE=-9.66D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26624651606 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26624651606 IErMin=11 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 9.34D-12 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-05-0.170D-02-0.735D-03 0.178D-01 0.504D-02 0.108D-01 Coeff-Com: -0.341D-01-0.105D+00-0.493D-02 0.417D+00 0.696D+00 Coeff: 0.290D-05-0.170D-02-0.735D-03 0.178D-01 0.504D-02 0.108D-01 Coeff: -0.341D-01-0.105D+00-0.493D-02 0.417D+00 0.696D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.41D-06 DE=-1.78D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26624651608 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26624651608 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 9.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-05-0.884D-03-0.850D-03 0.735D-02 0.129D-02 0.710D-02 Coeff-Com: -0.124D-03-0.419D-01-0.455D-01 0.404D-01 0.274D+00 0.759D+00 Coeff: 0.431D-05-0.884D-03-0.850D-03 0.735D-02 0.129D-02 0.710D-02 Coeff: -0.124D-03-0.419D-01-0.455D-01 0.404D-01 0.274D+00 0.759D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=4.25D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26624651611 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26624651611 IErMin=13 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-05-0.583D-04-0.236D-03-0.185D-03-0.408D-03 0.105D-02 Coeff-Com: 0.535D-02 0.317D-02-0.176D-01-0.586D-01-0.224D-01 0.326D+00 Coeff-Com: 0.764D+00 Coeff: 0.117D-05-0.583D-04-0.236D-03-0.185D-03-0.408D-03 0.105D-02 Coeff: 0.535D-02 0.317D-02-0.176D-01-0.586D-01-0.224D-01 0.326D+00 Coeff: 0.764D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.52D-07 DE=-3.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26624651610 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.26624651611 IErMin=13 ErrMin= 2.68D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 9.53D-14 BMatP= 1.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-06 0.149D-03 0.769D-04-0.153D-02-0.383D-03-0.984D-03 Coeff-Com: 0.227D-02 0.952D-02 0.876D-03-0.305D-01-0.645D-01 0.909D-02 Coeff-Com: 0.319D+00 0.757D+00 Coeff: -0.378D-06 0.149D-03 0.769D-04-0.153D-02-0.383D-03-0.984D-03 Coeff: 0.227D-02 0.952D-02 0.876D-03-0.305D-01-0.645D-01 0.909D-02 Coeff: 0.319D+00 0.757D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=5.93D-09 MaxDP=6.63D-08 DE= 1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26624652 A.U. after 14 cycles Convg = 0.5927D-08 -V/T = 2.0037 KE= 3.854167149011D+03 PE=-1.165952176930D+04 EE= 2.718861631463D+03 Leave Link 502 at Sat Feb 6 19:46:36 2010, MaxMem= 33554432 cpu: 21.8 (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 19:46:36 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 19:46:36 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 19:46:42 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.82369878D+00 6.45605519D-01 1.28943238D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.007116899 -0.003069348 -0.005711863 2 17 0.002454612 0.001011670 0.002685336 3 17 0.000074027 -0.000159008 0.000047319 4 17 0.000507906 0.000393854 0.000019625 5 6 0.000829562 0.000147690 0.000856968 6 6 0.004470080 0.001317558 0.002231305 7 1 -0.000256233 0.000027370 -0.000468203 8 17 -0.000817164 0.000201689 -0.000674891 9 1 -0.000149511 -0.000098976 0.000455178 10 17 0.000003621 0.000227501 0.000559227 ------------------------------------------------------------------- Cartesian Forces: Max 0.007116899 RMS 0.002141625 Leave Link 716 at Sat Feb 6 19:46:42 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 0.000975049 RMS 0.000383938 Search for a local minimum. Step number 30 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38394D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -2.49D-04 DEPred=-2.99D-04 R= 8.33D-01 SS= 1.41D+00 RLast= 2.85D-01 DXNew= 8.4073D-01 8.5592D-01 Trust test= 8.33D-01 RLast= 2.85D-01 DXMaxT set to 8.41D-01 Eigenvalues --- 0.00007 0.00913 0.02244 0.03182 0.03760 Eigenvalues --- 0.04235 0.05145 0.05711 0.07016 0.08580 Eigenvalues --- 0.09352 0.09497 0.11834 0.12111 0.15965 Eigenvalues --- 0.17140 0.19969 0.21896 0.24362 0.27550 Eigenvalues --- 0.30864 0.37324 0.43954 1.262781000.00000 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 Eigenvalue 1 is 6.91D-05 Eigenvector: D7 D8 D1 D2 D12 1 0.69188 0.68192 -0.10315 -0.09444 -0.06972 D5 D6 D11 D14 A4 1 -0.06868 -0.05996 -0.05976 -0.05455 -0.04640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.62275550D-05. DIIS coeffs: -2.50717 4.44419 -3.55378 -1.03866 3.65542 Matrix for removal 1 Erem= -3868.26585673428 Crem= 0.000D+00 En-DIIS coeffs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal Maximum step size ( 0.841) exceeded in Quadratic search. -- Step size scaled by 0.119 Iteration 1 RMS(Cart)= 0.03917718 RMS(Int)= 0.09899650 Iteration 2 RMS(Cart)= 0.01123418 RMS(Int)= 0.05617819 Iteration 3 RMS(Cart)= 0.01098353 RMS(Int)= 0.01409727 Iteration 4 RMS(Cart)= 0.00349793 RMS(Int)= 0.00407534 Iteration 5 RMS(Cart)= 0.00022952 RMS(Int)= 0.00407286 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00407286 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00407286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36402 -0.00012 0.00000 0.00535 0.00535 4.36937 R2 4.26804 -0.00006 0.00000 -0.02811 -0.02811 4.23993 R3 4.29198 0.00044 0.00000 0.00803 0.00803 4.30001 R4 3.52529 0.00032 0.00000 -0.00722 -0.00478 3.52051 R5 3.62995 0.00052 0.00000 -0.00004 0.00277 3.63272 R6 2.65944 0.00059 0.00000 0.00631 -0.00077 2.65867 R7 3.52293 -0.00098 0.00000 0.01037 0.01037 3.53330 R8 2.03414 0.00032 0.00000 0.00013 0.00013 2.03427 R9 2.03335 -0.00003 0.00000 -0.00190 -0.00190 2.03145 R10 3.49565 -0.00022 0.00000 -0.00850 -0.00850 3.48714 A1 1.55066 -0.00013 0.00000 0.03096 0.03211 1.58277 A2 1.57486 0.00036 0.00000 -0.03298 -0.02634 1.54852 A3 2.43116 0.00023 0.00000 -0.00608 -0.02993 2.40123 A4 3.06998 -0.00047 0.00000 -0.03843 -0.04197 3.02801 A5 1.56186 0.00015 0.00000 0.00304 0.00305 1.56491 A6 1.64472 0.00051 0.00000 0.02613 0.02677 1.67149 A7 1.84553 -0.00065 0.00000 0.02285 0.02499 1.87052 A8 1.49883 -0.00081 0.00000 -0.01780 -0.01413 1.48470 A9 2.00864 0.00049 0.00000 -0.02892 -0.02965 1.97899 A10 2.00290 -0.00019 0.00000 0.01195 0.01162 2.01452 A11 2.08268 -0.00047 0.00000 -0.00482 -0.00624 2.07644 A12 2.13130 0.00047 0.00000 0.00779 0.00826 2.13956 A13 1.91566 -0.00017 0.00000 0.00616 0.00652 1.92219 A14 1.94741 0.00045 0.00000 -0.00547 -0.00568 1.94173 A15 2.15367 -0.00014 0.00000 -0.00827 -0.00861 2.14506 A16 2.10486 0.00028 0.00000 0.00629 0.00743 2.11229 A17 2.10680 -0.00030 0.00000 -0.00032 -0.00205 2.10475 A18 1.90189 -0.00011 0.00000 0.00555 0.00570 1.90759 D1 1.07641 0.00006 0.00000 -0.08616 -0.08798 0.98842 D2 -1.17204 0.00002 0.00000 -0.07881 -0.08010 -1.25214 D3 2.60594 0.00003 0.00000 -0.03477 -0.03540 2.57054 D4 0.35749 -0.00001 0.00000 -0.02743 -0.02752 0.32997 D5 -0.83505 0.00017 0.00000 -0.05656 -0.05584 -0.89089 D6 -3.08350 0.00012 0.00000 -0.04922 -0.04796 -3.13145 D7 -0.37599 0.00049 0.00000 0.58192 0.58054 0.20455 D8 1.94182 0.00072 0.00000 0.57471 0.57309 2.51491 D9 -2.79515 -0.00016 0.00000 -0.01499 -0.01461 -2.80976 D10 -0.47734 0.00007 0.00000 -0.02220 -0.02206 -0.49940 D11 -0.05203 0.00024 0.00000 -0.04854 -0.04847 -0.10050 D12 2.26577 0.00048 0.00000 -0.05575 -0.05592 2.20985 D13 0.11402 0.00027 0.00000 -0.02163 -0.02126 0.09276 D14 -2.36850 0.00052 0.00000 -0.04355 -0.04284 -2.41135 D15 2.62976 -0.00010 0.00000 -0.00290 -0.00329 2.62648 D16 0.14724 0.00015 0.00000 -0.02483 -0.02487 0.12237 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.152894 0.001800 NO RMS Displacement 0.049253 0.001200 NO Predicted change in Energy=-4.538885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:42 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 -1.015843 0.370876 -0.025056 2 17 0 -0.808391 -1.825258 0.667827 3 17 0 -3.252603 0.197518 0.005500 4 17 0 1.057196 0.221125 -0.951257 5 6 0 -1.146591 2.054618 0.761445 6 6 0 -0.971679 2.195895 -0.627380 7 1 0 -0.012109 2.446173 -1.042355 8 17 0 0.281801 2.455124 1.899524 9 1 0 -2.081464 2.264056 1.252343 10 17 0 -2.299889 2.939670 -1.670382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.312169 0.000000 3 Cl 2.243677 3.241061 0.000000 4 Cl 2.275470 3.207730 4.414783 0.000000 5 C 1.862973 3.895714 2.907845 3.339419 0.000000 6 C 1.922353 4.227753 3.097848 2.849727 1.406907 7 H 2.519769 4.669465 4.081084 2.470334 2.166577 8 Cl 3.119611 4.585550 4.601752 3.703909 1.869741 9 H 2.520205 4.322600 2.682679 4.345182 1.076491 10 Cl 3.309770 5.513287 3.351962 4.379229 2.833231 6 7 8 9 10 6 C 0.000000 7 H 1.074996 0.000000 8 Cl 2.832606 2.956537 0.000000 9 H 2.183948 3.095325 2.457716 0.000000 10 Cl 1.845317 2.423199 4.432170 3.007738 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7202902 0.5964732 0.4720093 Leave Link 202 at Sat Feb 6 19:46:42 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1219.8001564442 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:46:42 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:42 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 19:46:42 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= -3868.47442345109 Leave Link 401 at Sat Feb 6 19:46:44 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26491446845 DIIS: error= 3.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26491446845 IErMin= 1 ErrMin= 3.18D-03 ErrMax= 3.18D-03 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.03D-03 MaxDP=1.91D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26659554648 Delta-E= -0.001681078033 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26659554648 IErMin= 2 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: 0.119D+00 0.881D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D+00 0.885D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=1.22D-02 DE=-1.68D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26098892620 Delta-E= 0.005606620278 Rises=F Damp=F DIIS: error= 1.63D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26659554648 IErMin= 2 ErrMin= 3.17D-03 ErrMax= 1.63D-02 EMaxC= 1.00D-01 BMatC= 1.10D-02 BMatP= 4.22D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.893D+00 0.107D+00 Coeff: 0.000D+00 0.893D+00 0.107D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.96D-04 MaxDP=6.40D-03 DE= 5.61D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26600875514 Delta-E= -0.005019828940 Rises=F Damp=F DIIS: error= 6.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26659554648 IErMin= 2 ErrMin= 3.17D-03 ErrMax= 6.13D-03 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 4.22D-04 IDIUse=3 WtCom= 1.13D-01 WtEn= 8.87D-01 Coeff-Com: -0.724D-02 0.495D+00-0.157D+00 0.669D+00 Coeff-En: 0.000D+00 0.679D+00 0.000D+00 0.321D+00 Coeff: -0.820D-03 0.658D+00-0.177D-01 0.360D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=3.42D-03 DE=-5.02D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26684176602 Delta-E= -0.000833010881 Rises=F Damp=F DIIS: error= 7.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26684176602 IErMin= 5 ErrMin= 7.14D-04 ErrMax= 7.14D-04 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 4.22D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03 Coeff-Com: -0.997D-03-0.156D-01 0.204D+00-0.724D+00 0.154D+01 Coeff-En: 0.000D+00 0.597D-01 0.000D+00 0.000D+00 0.940D+00 Coeff: -0.990D-03-0.151D-01 0.203D+00-0.719D+00 0.153D+01 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=7.03D-04 DE=-8.33D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26685577792 Delta-E= -0.000014011900 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26685577792 IErMin= 6 ErrMin= 6.26D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 2.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.657D-01 0.112D+00-0.431D+00 0.809D+00 0.575D+00 Coeff: 0.279D-03-0.657D-01 0.112D+00-0.431D+00 0.809D+00 0.575D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.09D-04 DE=-1.40D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26685637545 Delta-E= -0.000000597529 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26685637545 IErMin= 7 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.263D-01 0.371D-02-0.386D-01 0.660D-01 0.316D+00 Coeff-Com: 0.679D+00 Coeff: 0.304D-03-0.263D-01 0.371D-02-0.386D-01 0.660D-01 0.316D+00 Coeff: 0.679D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=1.17D-04 DE=-5.98D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26685659511 Delta-E= -0.000000219658 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26685659511 IErMin= 8 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04 0.101D-01-0.266D-01 0.103D+00-0.206D+00-0.827D-01 Coeff-Com: 0.156D+00 0.105D+01 Coeff: 0.176D-04 0.101D-01-0.266D-01 0.103D+00-0.206D+00-0.827D-01 Coeff: 0.156D+00 0.105D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.22D-04 DE=-2.20D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26685669602 Delta-E= -0.000000100912 Rises=F Damp=F DIIS: error= 8.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26685669602 IErMin= 9 ErrMin= 8.28D-06 ErrMax= 8.28D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-04 0.116D-01-0.117D-01 0.550D-01-0.114D+00-0.146D+00 Coeff-Com: -0.137D+00 0.512D+00 0.831D+00 Coeff: -0.622D-04 0.116D-01-0.117D-01 0.550D-01-0.114D+00-0.146D+00 Coeff: -0.137D+00 0.512D+00 0.831D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=7.15D-05 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26685671651 Delta-E= -0.000000020486 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26685671651 IErMin=10 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.206D-03 0.253D-02-0.956D-02 0.183D-01-0.191D-01 Coeff-Com: -0.610D-01-0.662D-01 0.184D+00 0.951D+00 Coeff: -0.122D-04 0.206D-03 0.253D-02-0.956D-02 0.183D-01-0.191D-01 Coeff: -0.610D-01-0.662D-01 0.184D+00 0.951D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.31D-05 DE=-2.05D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26685672033 Delta-E= -0.000000003826 Rises=F Damp=F DIIS: error= 9.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26685672033 IErMin=11 ErrMin= 9.00D-07 ErrMax= 9.00D-07 EMaxC= 1.00D-01 BMatC= 9.50D-11 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-06-0.116D-02 0.224D-02-0.968D-02 0.198D-01 0.873D-02 Coeff-Com: -0.921D-02-0.910D-01-0.179D-01 0.425D+00 0.673D+00 Coeff: 0.945D-06-0.116D-02 0.224D-02-0.968D-02 0.198D-01 0.873D-02 Coeff: -0.921D-02-0.910D-01-0.179D-01 0.425D+00 0.673D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=4.78D-06 DE=-3.83D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26685672050 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26685672050 IErMin=11 ErrMin= 9.00D-07 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 9.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-05-0.597D-03 0.362D-03-0.188D-02 0.443D-02 0.105D-01 Coeff-Com: 0.138D-01-0.311D-01-0.629D-01-0.355D-01 0.378D+00 0.724D+00 Coeff: 0.343D-05-0.597D-03 0.362D-03-0.188D-02 0.443D-02 0.105D-01 Coeff: 0.138D-01-0.311D-01-0.629D-01-0.355D-01 0.378D+00 0.724D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.76D-06 DE=-1.66D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26685672059 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26685672059 IErMin=13 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.457D-04-0.234D-03 0.903D-03-0.157D-02 0.274D-02 Coeff-Com: 0.675D-02 0.246D-02-0.209D-01-0.839D-01 0.485D-01 0.272D+00 Coeff-Com: 0.773D+00 Coeff: 0.111D-05-0.457D-04-0.234D-03 0.903D-03-0.157D-02 0.274D-02 Coeff: 0.675D-02 0.246D-02-0.209D-01-0.839D-01 0.485D-01 0.272D+00 Coeff: 0.773D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=6.13D-07 DE=-9.28D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26685672060 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26685672060 IErMin=14 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 9.50D-13 BMatP= 3.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-06 0.680D-04-0.119D-03 0.517D-03-0.107D-02-0.726D-03 Coeff-Com: -0.295D-04 0.564D-02 0.283D-02-0.231D-01-0.367D-01-0.172D-01 Coeff-Com: 0.242D+00 0.828D+00 Coeff: -0.100D-06 0.680D-04-0.119D-03 0.517D-03-0.107D-02-0.726D-03 Coeff: -0.295D-04 0.564D-02 0.283D-02-0.231D-01-0.367D-01-0.172D-01 Coeff: 0.242D+00 0.828D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.12D-07 DE=-8.19D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26685672060 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26685672060 IErMin=15 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 9.79D-14 BMatP= 9.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-06 0.401D-04-0.196D-04 0.108D-03-0.292D-03-0.798D-03 Coeff-Com: -0.101D-02 0.263D-02 0.441D-02 0.477D-03-0.246D-01-0.468D-01 Coeff-Com: 0.657D-02 0.388D+00 0.671D+00 Coeff: -0.204D-06 0.401D-04-0.196D-04 0.108D-03-0.292D-03-0.798D-03 Coeff: -0.101D-02 0.263D-02 0.441D-02 0.477D-03-0.246D-01-0.468D-01 Coeff: 0.657D-02 0.388D+00 0.671D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=6.07D-08 DE= 4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26685672 A.U. after 15 cycles Convg = 0.6048D-08 -V/T = 2.0037 KE= 3.854172126225D+03 PE=-1.166267521608D+04 EE= 2.720436076688D+03 Leave Link 502 at Sat Feb 6 19:47:07 2010, MaxMem= 33554432 cpu: 23.1 (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 19:47:07 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:47:07 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:47:13 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.78846774D+00 6.75436924D-01 1.27791179D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002588155 -0.004323086 -0.006614021 2 17 0.000144711 0.001707127 0.003197125 3 17 -0.001603937 -0.000608074 -0.000363392 4 17 0.001124113 0.000556487 -0.000229916 5 6 0.002830500 0.000187040 0.001416871 6 6 0.003053559 0.000586542 0.003706182 7 1 -0.000021368 0.000491406 -0.000456149 8 17 -0.001856296 0.000615371 -0.001251877 9 1 0.000192323 0.000049117 0.000439084 10 17 -0.001275449 0.000738070 0.000156094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614021 RMS 0.002071379 Leave Link 716 at Sat Feb 6 19:47:13 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 0.002049295 RMS 0.000784827 Search for a local minimum. Step number 31 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78483D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -6.10D-04 DEPred=-4.54D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 8.39D-01 DXNew= 1.4139D+00 2.5181D+00 Trust test= 1.34D+00 RLast= 8.39D-01 DXMaxT set to 1.41D+00 Eigenvalues --- -0.01871 0.00028 0.02134 0.02995 0.03614 Eigenvalues --- 0.03764 0.05157 0.05282 0.06997 0.07658 Eigenvalues --- 0.08888 0.09475 0.11548 0.11832 0.15862 Eigenvalues --- 0.16975 0.19096 0.21428 0.24080 0.26770 Eigenvalues --- 0.29396 0.37296 0.43844 1.214251000.00000 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 Eigenvalue 1 is -1.87D-02 should be greater than 0.000000 Eigenvector: D10 D9 D8 D3 D4 1 0.47878 0.30163 0.29862 0.27881 0.25450 A5 R2 D14 A4 D12 1 0.21976 0.21135 0.18522 0.18476 0.17313 Use linear search instead of GDIIS. RFO step: Lambda=-6.88409950D-04 EMin= 1.87051958D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02964128 RMS(Int)= 0.03480294 Iteration 2 RMS(Cart)= 0.01082437 RMS(Int)= 0.00189837 Iteration 3 RMS(Cart)= 0.00045907 RMS(Int)= 0.00168992 Iteration 4 RMS(Cart)= 0.00000680 RMS(Int)= 0.00168991 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36937 -0.00065 0.00000 -0.01299 -0.01299 4.35638 R2 4.23993 0.00164 0.00000 0.01367 0.01367 4.25360 R3 4.30001 0.00109 0.00000 0.02709 0.02709 4.32710 R4 3.52051 0.00106 0.00000 -0.00055 0.00031 3.52082 R5 3.63272 0.00056 0.00000 0.00988 0.01085 3.64357 R6 2.65867 0.00003 0.00000 0.00901 0.00655 2.66521 R7 3.53330 -0.00205 0.00000 -0.01034 -0.01034 3.52296 R8 2.03427 0.00004 0.00000 0.00025 0.00025 2.03453 R9 2.03145 0.00027 0.00000 0.00161 0.00161 2.03306 R10 3.48714 0.00113 0.00000 0.00626 0.00626 3.49340 A1 1.58277 -0.00050 0.00000 0.01408 0.01438 1.59716 A2 1.54852 0.00074 0.00000 0.00027 0.00358 1.55211 A3 2.40123 0.00006 0.00000 -0.03734 -0.04472 2.35650 A4 3.02801 -0.00025 0.00000 -0.02039 -0.02602 3.00199 A5 1.56491 0.00107 0.00000 0.02198 0.02205 1.58697 A6 1.67149 0.00075 0.00000 0.01072 0.01004 1.68152 A7 1.87052 -0.00122 0.00000 0.00939 0.01041 1.88094 A8 1.48470 -0.00096 0.00000 -0.00738 -0.00502 1.47969 A9 1.97899 0.00175 0.00000 0.00232 0.00214 1.98113 A10 2.01452 -0.00072 0.00000 0.00170 0.00153 2.01606 A11 2.07644 -0.00010 0.00000 0.01258 0.01383 2.09027 A12 2.13956 0.00019 0.00000 -0.01141 -0.01291 2.12665 A13 1.92219 -0.00055 0.00000 -0.00419 -0.00406 1.91812 A14 1.94173 0.00111 0.00000 0.00888 0.00862 1.95035 A15 2.14506 -0.00097 0.00000 -0.00982 -0.00976 2.13530 A16 2.11229 -0.00025 0.00000 -0.01012 -0.01029 2.10200 A17 2.10475 -0.00024 0.00000 0.00390 0.00387 2.10862 A18 1.90759 0.00014 0.00000 0.00633 0.00643 1.91402 D1 0.98842 0.00007 0.00000 -0.05103 -0.04926 0.93916 D2 -1.25214 -0.00013 0.00000 -0.04875 -0.04684 -1.29898 D3 2.57054 0.00051 0.00000 -0.00633 -0.00708 2.56346 D4 0.32997 0.00031 0.00000 -0.00406 -0.00466 0.32531 D5 -0.89089 0.00034 0.00000 -0.03804 -0.03802 -0.92891 D6 -3.13145 0.00015 0.00000 -0.03577 -0.03560 3.11613 D7 0.20455 0.00062 0.00000 0.32542 0.32477 0.52932 D8 2.51491 0.00113 0.00000 0.33573 0.33494 2.84985 D9 -2.80976 0.00018 0.00000 0.00617 0.00669 -2.80306 D10 -0.49940 0.00068 0.00000 0.01647 0.01687 -0.48254 D11 -0.10050 0.00007 0.00000 -0.03858 -0.03814 -0.13864 D12 2.20985 0.00058 0.00000 -0.02827 -0.02796 2.18189 D13 0.09276 0.00045 0.00000 -0.01055 -0.01062 0.08214 D14 -2.41135 0.00103 0.00000 -0.01295 -0.01284 -2.42418 D15 2.62648 -0.00062 0.00000 -0.01734 -0.01762 2.60886 D16 0.12237 -0.00004 0.00000 -0.01973 -0.01984 0.10253 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.136590 0.001800 NO RMS Displacement 0.037633 0.001200 NO Predicted change in Energy=-8.201665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.024727 0.370001 -0.031646 2 17 0 -0.780506 -1.788504 0.740107 3 17 0 -3.267395 0.177654 -0.037136 4 17 0 1.035530 0.205024 -1.017207 5 6 0 -1.140503 2.049651 0.766261 6 6 0 -0.966700 2.203651 -0.624861 7 1 0 -0.003405 2.461735 -1.028473 8 17 0 0.273496 2.422772 1.922502 9 1 0 -2.076999 2.269845 1.249594 10 17 0 -2.298363 2.947970 -1.668933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305297 0.000000 3 Cl 2.250908 3.264124 0.000000 4 Cl 2.289805 3.218741 4.413213 0.000000 5 C 1.863138 3.855090 2.945079 3.364302 0.000000 6 C 1.928094 4.223164 3.121424 2.856111 1.410371 7 H 2.532215 4.668651 4.105290 2.484403 2.164227 8 Cl 3.117362 4.499314 4.628028 3.760451 1.864271 9 H 2.521559 4.290766 2.729465 4.369177 1.076625 10 Cl 3.308894 5.526441 3.358040 4.366159 2.842145 6 7 8 9 10 6 C 0.000000 7 H 1.075847 0.000000 8 Cl 2.841683 2.964194 0.000000 9 H 2.179617 3.086455 2.449698 0.000000 10 Cl 1.848627 2.431758 4.448449 3.004439 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7163640 0.5921083 0.4743126 Leave Link 202 at Sat Feb 6 19:47:13 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.5709584364 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:47:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:13 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:47:13 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47694021774 Leave Link 401 at Sat Feb 6 19:47:15 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26656125086 DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26656125086 IErMin= 1 ErrMin= 2.69D-03 ErrMax= 2.69D-03 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.95D-04 MaxDP=8.95D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26732685632 Delta-E= -0.000765605457 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26732685632 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.93D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.833D-01 0.917D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.817D-01 0.918D+00 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=4.90D-04 MaxDP=8.44D-03 DE=-7.66D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26508794333 Delta-E= 0.002238912992 Rises=F Damp=F DIIS: error= 1.02D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26732685632 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 4.36D-03 BMatP= 1.58D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.897D+00 0.103D+00 Coeff: 0.000D+00 0.897D+00 0.103D+00 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=4.20D-03 DE= 2.24D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26712075499 Delta-E= -0.002032811664 Rises=F Damp=F DIIS: error= 3.66D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26732685632 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 5.68D-04 BMatP= 1.58D-04 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.552D-02 0.533D+00-0.110D+00 0.583D+00 Coeff-En: 0.000D+00 0.670D+00 0.000D+00 0.330D+00 Coeff: -0.783D-03 0.650D+00-0.157D-01 0.366D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.72D-03 DE=-2.03D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26743125227 Delta-E= -0.000310497272 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26743125227 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.581D-03-0.321D-01 0.208D+00-0.669D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.580D-03-0.320D-01 0.208D+00-0.668D+00 0.149D+01 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.07D-04 DE=-3.10D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26743410036 Delta-E= -0.000002848098 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26743410036 IErMin= 6 ErrMin= 4.81D-05 ErrMax= 4.81D-05 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 2.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.657D-01 0.119D+00-0.414D+00 0.819D+00 0.541D+00 Coeff: 0.157D-03-0.657D-01 0.119D+00-0.414D+00 0.819D+00 0.541D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.05D-04 DE=-2.85D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26743430977 Delta-E= -0.000000209408 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26743430977 IErMin= 7 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 2.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.217D-01 0.773D-02-0.445D-01 0.629D-01 0.242D+00 Coeff-Com: 0.754D+00 Coeff: 0.181D-03-0.217D-01 0.773D-02-0.445D-01 0.629D-01 0.242D+00 Coeff: 0.754D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=3.38D-05 DE=-2.09D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26743435347 Delta-E= -0.000000043695 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26743435347 IErMin= 8 ErrMin= 5.22D-06 ErrMax= 5.22D-06 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-04 0.157D-04-0.138D-01 0.412D-01-0.965D-01 0.351D-01 Coeff-Com: 0.352D+00 0.682D+00 Coeff: 0.606D-04 0.157D-04-0.138D-01 0.412D-01-0.965D-01 0.351D-01 Coeff: 0.352D+00 0.682D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.02D-05 DE=-4.37D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26743435997 Delta-E= -0.000000006506 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26743435997 IErMin= 9 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 3.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.613D-02-0.847D-02 0.318D-01-0.642D-01-0.438D-01 Coeff-Com: -0.453D-01 0.316D+00 0.808D+00 Coeff: -0.230D-04 0.613D-02-0.847D-02 0.318D-01-0.642D-01-0.438D-01 Coeff: -0.453D-01 0.316D+00 0.808D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=9.22D-06 DE=-6.51D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26743436127 Delta-E= -0.000000001294 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26743436127 IErMin=10 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 6.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.217D-02-0.200D-02 0.798D-02-0.149D-01-0.194D-01 Coeff-Com: -0.511D-01 0.616D-01 0.297D+00 0.718D+00 Coeff: -0.118D-04 0.217D-02-0.200D-02 0.798D-02-0.149D-01-0.194D-01 Coeff: -0.511D-01 0.616D-01 0.297D+00 0.718D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.76D-06 DE=-1.29D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26743436142 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26743436142 IErMin=11 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-05 0.104D-03 0.367D-03-0.116D-02 0.293D-02-0.336D-02 Coeff-Com: -0.194D-01-0.179D-01 0.176D-01 0.381D+00 0.640D+00 Coeff: -0.193D-05 0.104D-03 0.367D-03-0.116D-02 0.293D-02-0.336D-02 Coeff: -0.194D-01-0.179D-01 0.176D-01 0.381D+00 0.640D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=8.06D-07 DE=-1.51D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26743436144 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26743436144 IErMin=11 ErrMin= 2.01D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-06-0.157D-03 0.389D-03-0.129D-02 0.262D-02 0.201D-03 Coeff-Com: -0.270D-02-0.116D-01-0.229D-01 0.737D-01 0.246D+00 0.716D+00 Coeff: 0.154D-06-0.157D-03 0.389D-03-0.129D-02 0.262D-02 0.201D-03 Coeff: -0.270D-02-0.116D-01-0.229D-01 0.737D-01 0.246D+00 0.716D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=2.76D-07 DE=-2.64D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26743436144 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.26743436144 IErMin=13 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 4.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-06-0.594D-04 0.741D-04-0.245D-03 0.410D-03 0.509D-03 Coeff-Com: 0.214D-02-0.760D-03-0.106D-01-0.356D-01-0.142D-01 0.224D+00 Coeff-Com: 0.834D+00 Coeff: 0.308D-06-0.594D-04 0.741D-04-0.245D-03 0.410D-03 0.509D-03 Coeff: 0.214D-02-0.760D-03-0.106D-01-0.356D-01-0.142D-01 0.224D+00 Coeff: 0.834D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.68D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26743436142 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3868.26743436144 IErMin=14 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 6.80D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-07 0.134D-04-0.577D-04 0.189D-03-0.400D-03 0.880D-04 Coeff-Com: 0.107D-02 0.220D-02 0.158D-02-0.287D-01-0.576D-01-0.770D-01 Coeff-Com: 0.376D+00 0.783D+00 Coeff: 0.689D-07 0.134D-04-0.577D-04 0.189D-03-0.400D-03 0.880D-04 Coeff: 0.107D-02 0.220D-02 0.158D-02-0.287D-01-0.576D-01-0.770D-01 Coeff: 0.376D+00 0.783D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=8.54D-09 MaxDP=1.17D-07 DE= 2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26743436 A.U. after 14 cycles Convg = 0.8542D-08 -V/T = 2.0037 KE= 3.854134074201D+03 PE=-1.165815750092D+04 EE= 2.718185033918D+03 Leave Link 502 at Sat Feb 6 19:47:37 2010, MaxMem= 33554432 cpu: 21.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:47:37 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:47:37 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 19:47:42 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.80067217D+00 6.89445277D-01 1.53069408D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000945944 -0.002750905 -0.008899085 2 17 -0.000119434 0.001377697 0.003390268 3 17 0.001233957 0.000181853 0.000296449 4 17 -0.001230969 0.000655792 0.001275622 5 6 -0.001518338 0.000402966 -0.001513683 6 6 0.004137093 -0.000183191 0.006433700 7 1 -0.000783074 -0.000312380 -0.001528039 8 17 -0.000482565 0.000796352 -0.001720974 9 1 -0.000341247 -0.000934213 0.000835530 10 17 0.000050521 0.000766030 0.001430212 ------------------------------------------------------------------- Cartesian Forces: Max 0.008899085 RMS 0.002454761 Leave Link 716 at Sat Feb 6 19:47:42 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 0.002895251 RMS 0.001113716 Search for a local minimum. Step number 32 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11137D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -5.78D-04 DEPred=-8.20D-04 R= 7.04D-01 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.3779D+00 1.4523D+00 Trust test= 7.04D-01 RLast= 4.84D-01 DXMaxT set to 1.45D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.02097 0.02807 0.03191 0.03757 Eigenvalues --- 0.04165 0.05204 0.06979 0.07290 0.08876 Eigenvalues --- 0.09431 0.10599 0.11775 0.15945 0.16982 Eigenvalues --- 0.18687 0.21729 0.22644 0.27872 0.30132 Eigenvalues --- 0.36667 0.40242 0.44131 1.238981000.00000 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=-1.87017642D-03 EMin= 9.14468346D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08311293 RMS(Int)= 0.19204587 Iteration 2 RMS(Cart)= 0.02623795 RMS(Int)= 0.15167098 Iteration 3 RMS(Cart)= 0.02572116 RMS(Int)= 0.11295041 Iteration 4 RMS(Cart)= 0.02488292 RMS(Int)= 0.07779613 Iteration 5 RMS(Cart)= 0.02325611 RMS(Int)= 0.04963709 Iteration 6 RMS(Cart)= 0.02048153 RMS(Int)= 0.03802223 Iteration 7 RMS(Cart)= 0.01029149 RMS(Int)= 0.03773270 Iteration 8 RMS(Cart)= 0.00093903 RMS(Int)= 0.03772311 Iteration 9 RMS(Cart)= 0.00035897 RMS(Int)= 0.03772277 Iteration 10 RMS(Cart)= 0.00004404 RMS(Int)= 0.03772276 Iteration 11 RMS(Cart)= 0.00001365 RMS(Int)= 0.03772276 Iteration 12 RMS(Cart)= 0.00000210 RMS(Int)= 0.03772276 Iteration 13 RMS(Cart)= 0.00000055 RMS(Int)= 0.03772276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35638 -0.00017 -0.02597 0.00258 -0.02339 4.33299 R2 4.25360 -0.00125 0.02733 -0.02401 0.00332 4.25692 R3 4.32710 -0.00170 0.05418 0.00510 0.05928 4.38638 R4 3.52082 -0.00020 0.00062 -0.00089 0.01042 3.53124 R5 3.64357 -0.00045 0.02170 0.00608 0.03809 3.68166 R6 2.66521 -0.00214 0.01309 -0.00265 -0.01816 2.64706 R7 3.52296 -0.00127 -0.02067 0.00266 -0.01802 3.50495 R8 2.03453 0.00048 0.00050 0.00140 0.00190 2.03643 R9 2.03306 -0.00021 0.00321 -0.00202 0.00120 2.03425 R10 3.49340 -0.00053 0.01251 -0.00277 0.00974 3.50314 A1 1.59716 0.00065 0.02877 0.02729 0.00676 1.60392 A2 1.55211 0.00002 0.00717 -0.00461 0.08924 1.64134 A3 2.35650 0.00020 -0.08945 -0.05812 -0.21975 2.13675 A4 3.00199 -0.00213 -0.05203 -0.05861 -0.14232 2.85968 A5 1.58697 -0.00073 0.04411 0.00404 0.02787 1.61483 A6 1.68152 0.00140 0.02007 0.02098 -0.01580 1.66572 A7 1.88094 -0.00078 0.02083 0.01302 0.06470 1.94564 A8 1.47969 -0.00168 -0.01003 -0.00955 0.05136 1.53104 A9 1.98113 0.00030 0.00428 -0.00609 -0.00390 1.97723 A10 2.01606 -0.00027 0.00307 0.00388 0.00635 2.02240 A11 2.09027 -0.00290 0.02766 -0.01215 0.08491 2.17518 A12 2.12665 0.00229 -0.02581 0.01064 -0.08646 2.04019 A13 1.91812 0.00032 -0.00813 0.00071 -0.00629 1.91184 A14 1.95035 0.00072 0.01724 0.00344 0.01179 1.96214 A15 2.13530 -0.00018 -0.01951 -0.00263 -0.01589 2.11941 A16 2.10200 0.00198 -0.02058 0.01092 -0.01497 2.08703 A17 2.10862 -0.00214 0.00774 -0.01019 0.00003 2.10865 A18 1.91402 -0.00023 0.01286 0.00032 0.01440 1.92841 D1 0.93916 0.00010 -0.09852 -0.05381 -0.06111 0.87805 D2 -1.29898 -0.00040 -0.09368 -0.05265 -0.05421 -1.35319 D3 2.56346 0.00031 -0.01416 -0.01516 -0.04730 2.51616 D4 0.32531 -0.00018 -0.00932 -0.01399 -0.04039 0.28492 D5 -0.92891 0.00083 -0.07604 -0.02426 -0.11042 -1.03933 D6 3.11613 0.00034 -0.07120 -0.02310 -0.10351 3.01262 D7 0.52932 0.00096 0.64954 0.34865 0.94937 1.47869 D8 2.84985 0.00127 0.66988 0.35044 0.96945 -2.46388 D9 -2.80306 -0.00060 0.01339 -0.00593 0.03424 -2.76882 D10 -0.48254 -0.00029 0.03373 -0.00415 0.05433 -0.42821 D11 -0.13864 0.00072 -0.07627 -0.02426 -0.06998 -0.20862 D12 2.18189 0.00102 -0.05593 -0.02247 -0.04990 2.13199 D13 0.08214 0.00066 -0.02124 -0.00275 -0.02760 0.05454 D14 -2.42418 0.00145 -0.02568 -0.00479 -0.03152 -2.45571 D15 2.60886 0.00019 -0.03524 -0.00421 -0.04610 2.56276 D16 0.10253 0.00098 -0.03967 -0.00624 -0.05002 0.05251 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.578026 0.001800 NO RMS Displacement 0.145452 0.001200 NO Predicted change in Energy=-1.619833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:42 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 -0.996778 0.358422 -0.102046 2 17 0 -0.775856 -1.614060 1.045986 3 17 0 -3.237848 0.145784 -0.185110 4 17 0 1.016371 0.116498 -1.231894 5 6 0 -1.103026 2.012990 0.759910 6 6 0 -0.970372 2.237369 -0.616388 7 1 0 -0.017833 2.540344 -1.015992 8 17 0 0.244999 2.278602 2.005836 9 1 0 -2.055738 2.252029 1.203177 10 17 0 -2.353493 2.991819 -1.593269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.292917 0.000000 3 Cl 2.252667 3.267117 0.000000 4 Cl 2.321174 3.375744 4.381209 0.000000 5 C 1.868651 3.652995 2.989480 3.472148 0.000000 6 C 1.948253 4.199384 3.114832 2.970537 1.400764 7 H 2.560159 4.699513 4.097899 2.644092 2.146992 8 Cl 3.110027 4.137182 4.634585 3.968955 1.854737 9 H 2.531947 4.075470 2.785856 4.464070 1.077630 10 Cl 3.316504 5.537935 3.296196 4.444552 2.838877 6 7 8 9 10 6 C 0.000000 7 H 1.076479 0.000000 8 Cl 2.890481 3.044509 0.000000 9 H 2.118738 3.026697 2.436875 0.000000 10 Cl 1.853783 2.447934 4.496042 2.907930 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7131518 0.5734383 0.4865667 Leave Link 202 at Sat Feb 6 19:47:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1213.5907018839 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:47:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:43 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:47:43 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= -3868.48151215200 Leave Link 401 at Sat Feb 6 19:47:45 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.25233536912 DIIS: error= 1.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.25233536912 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-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=1.69D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.52503390567 Delta-E= 2.727301463450 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.14D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.25233536912 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 3.14D-01 EMaxC= 1.00D+00 BMatC= 4.91D+00 BMatP= 3.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.391D-02 Coeff: 0.996D+00 0.391D-02 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.63D-03 MaxDP=3.19D-02 DE= 2.73D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26252941062 Delta-E= -2.737495504948 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26252941062 IErMin= 3 ErrMin= 1.29D-02 ErrMax= 1.29D-02 EMaxC= 1.00D+00 BMatC= 6.63D-03 BMatP= 3.19D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D-01 0.292D-01 0.926D+00 Coeff: 0.444D-01 0.292D-01 0.926D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.65D-04 MaxDP=1.48D-02 DE=-2.74D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26425585209 Delta-E= -0.001726441468 Rises=F Damp=F DIIS: error= 1.05D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26425585209 IErMin= 4 ErrMin= 1.05D-02 ErrMax= 1.05D-02 EMaxC= 1.00D+00 BMatC= 4.10D-03 BMatP= 6.63D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-02 0.924D-03 0.453D+00 0.550D+00 Coeff: -0.391D-02 0.924D-03 0.453D+00 0.550D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.32D-04 MaxDP=6.74D-03 DE=-1.73D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26634373602 Delta-E= -0.002087883935 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26634373602 IErMin= 5 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D+00 BMatC= 1.67D-04 BMatP= 4.10D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02-0.945D-03 0.268D+00 0.328D+00 0.409D+00 Coeff: -0.320D-02-0.945D-03 0.268D+00 0.328D+00 0.409D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=3.85D-03 DE=-2.09D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26648454853 Delta-E= -0.000140812510 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26648454853 IErMin= 6 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D+00 BMatC= 4.33D-05 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-03-0.354D-03 0.522D-01-0.203D-01 0.769D-01 0.892D+00 Coeff: -0.805D-03-0.354D-03 0.522D-01-0.203D-01 0.769D-01 0.892D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=7.16D-04 DE=-1.41D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26651285391 Delta-E= -0.000028305376 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26651285391 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D+00 BMatC= 2.77D-06 BMatP= 4.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-04 0.862D-05-0.230D-01-0.770D-01-0.337D-01 0.574D+00 Coeff-Com: 0.559D+00 Coeff: 0.653D-04 0.862D-05-0.230D-01-0.770D-01-0.337D-01 0.574D+00 Coeff: 0.559D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=4.03D-04 DE=-2.83D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26651668703 Delta-E= -0.000003833127 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26651668703 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.54D-04 EMaxC= 1.00D+00 BMatC= 1.26D-06 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03 0.541D-04-0.200D-01-0.222D-01-0.196D-01 0.118D+00 Coeff-Com: 0.196D+00 0.747D+00 Coeff: 0.167D-03 0.541D-04-0.200D-01-0.222D-01-0.196D-01 0.118D+00 Coeff: 0.196D+00 0.747D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.30D-04 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26651814683 Delta-E= -0.000001459797 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26651814683 IErMin= 9 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D+00 BMatC= 4.55D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-04 0.122D-04-0.113D-02 0.953D-02-0.361D-03-0.963D-01 Coeff-Com: -0.519D-01 0.212D+00 0.928D+00 Coeff: 0.456D-04 0.122D-04-0.113D-02 0.953D-02-0.361D-03-0.963D-01 Coeff: -0.519D-01 0.212D+00 0.928D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.83D-04 DE=-1.46D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26651846440 Delta-E= -0.000000317566 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26651846440 IErMin= 9 ErrMin= 2.57D-05 ErrMax= 3.19D-05 EMaxC= 1.00D+00 BMatC= 5.88D-08 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04-0.108D-04 0.620D-02 0.986D-02 0.376D-02-0.866D-01 Coeff-Com: -0.751D-01-0.150D+00 0.477D+00 0.814D+00 Coeff: -0.274D-04-0.108D-04 0.620D-02 0.986D-02 0.376D-02-0.866D-01 Coeff: -0.751D-01-0.150D+00 0.477D+00 0.814D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.19D-06 MaxDP=1.42D-04 DE=-3.18D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26651862614 Delta-E= -0.000000161741 Rises=F Damp=F DIIS: error= 8.57D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26651862614 IErMin=11 ErrMin= 8.57D-06 ErrMax= 8.57D-06 EMaxC= 1.00D+00 BMatC= 2.76D-09 BMatP= 4.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04-0.227D-05 0.309D-03-0.123D-02 0.516D-03 0.219D-01 Coeff-Com: 0.116D-01-0.397D-01-0.213D+00-0.731D-01 0.129D+01 Coeff: -0.126D-04-0.227D-05 0.309D-03-0.123D-02 0.516D-03 0.219D-01 Coeff: 0.116D-01-0.397D-01-0.213D+00-0.731D-01 0.129D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=1.01D-04 DE=-1.62D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26651866556 Delta-E= -0.000000039419 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26651866556 IErMin=12 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D+00 BMatC= 9.67D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-06 0.109D-05-0.140D-02-0.321D-02-0.855D-03 0.339D-01 Coeff-Com: 0.268D-01 0.147D-01-0.235D+00-0.234D+00 0.673D+00 0.726D+00 Coeff: 0.800D-06 0.109D-05-0.140D-02-0.321D-02-0.855D-03 0.339D-01 Coeff: 0.268D-01 0.147D-01-0.235D+00-0.234D+00 0.673D+00 0.726D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.98D-05 DE=-3.94D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26651867212 Delta-E= -0.000000006567 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26651867212 IErMin=13 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D+00 BMatC= 1.26D-10 BMatP= 9.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-05 0.764D-06-0.568D-03-0.702D-03-0.449D-03 0.457D-02 Coeff-Com: 0.674D-02 0.155D-01-0.197D-01-0.541D-01-0.149D+00 0.239D+00 Coeff-Com: 0.959D+00 Coeff: 0.337D-05 0.764D-06-0.568D-03-0.702D-03-0.449D-03 0.457D-02 Coeff: 0.674D-02 0.155D-01-0.197D-01-0.541D-01-0.149D+00 0.239D+00 Coeff: 0.959D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.89D-07 MaxDP=1.96D-05 DE=-6.57D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26651867322 Delta-E= -0.000000001094 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26651867322 IErMin=14 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D+00 BMatC= 1.55D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-06 0.606D-08 0.387D-05 0.167D-03 0.225D-04-0.230D-02 Coeff-Com: -0.120D-02 0.195D-02 0.214D-01 0.961D-02-0.110D+00-0.102D-01 Coeff-Com: 0.267D+00 0.824D+00 Coeff: 0.641D-06 0.606D-08 0.387D-05 0.167D-03 0.225D-04-0.230D-02 Coeff: -0.120D-02 0.195D-02 0.214D-01 0.961D-02-0.110D+00-0.102D-01 Coeff: 0.267D+00 0.824D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.56D-06 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26651867328 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26651867328 IErMin=15 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D+00 BMatC= 3.54D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-06-0.642D-07 0.716D-04 0.147D-03 0.720D-04-0.146D-02 Coeff-Com: -0.144D-02-0.114D-02 0.124D-01 0.105D-01-0.272D-01-0.406D-01 Coeff-Com: -0.150D-01 0.409D+00 0.655D+00 Coeff: -0.187D-06-0.642D-07 0.716D-04 0.147D-03 0.720D-04-0.146D-02 Coeff: -0.144D-02-0.114D-02 0.124D-01 0.105D-01-0.272D-01-0.406D-01 Coeff: -0.150D-01 0.409D+00 0.655D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=6.75D-07 DE=-5.91D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26651867328 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.75D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -3868.26651867328 IErMin=16 ErrMin= 8.75D-08 ErrMax= 8.75D-08 EMaxC= 1.00D+00 BMatC= 6.70D-13 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-06-0.168D-07 0.336D-04 0.358D-04 0.311D-04-0.236D-03 Coeff-Com: -0.456D-03-0.854D-03 0.178D-02 0.277D-02 0.891D-02-0.177D-01 Coeff-Com: -0.580D-01 0.229D-01 0.296D+00 0.745D+00 Coeff: -0.182D-06-0.168D-07 0.336D-04 0.358D-04 0.311D-04-0.236D-03 Coeff: -0.456D-03-0.854D-03 0.178D-02 0.277D-02 0.891D-02-0.177D-01 Coeff: -0.580D-01 0.229D-01 0.296D+00 0.745D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=4.66D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26651867330 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.26651867330 IErMin=17 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D+00 BMatC= 1.65D-13 BMatP= 6.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-07 0.194D-08-0.134D-05-0.164D-04-0.501D-05 0.181D-03 Coeff-Com: 0.137D-03-0.113D-03-0.161D-02-0.102D-02 0.661D-02 0.272D-02 Coeff-Com: -0.128D-01-0.848D-01-0.422D-01 0.317D+00 0.816D+00 Coeff: -0.227D-07 0.194D-08-0.134D-05-0.164D-04-0.501D-05 0.181D-03 Coeff: 0.137D-03-0.113D-03-0.161D-02-0.102D-02 0.661D-02 0.272D-02 Coeff: -0.128D-01-0.848D-01-0.422D-01 0.317D+00 0.816D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=3.54D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: E= -3868.26651867329 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -3868.26651867330 IErMin=18 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D+00 BMatC= 6.67D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-07 0.683D-08-0.103D-04-0.148D-04-0.803D-05 0.155D-03 Coeff-Com: 0.192D-03 0.188D-03-0.132D-02-0.147D-02 0.127D-02 0.656D-02 Coeff-Com: 0.921D-02-0.402D-01-0.957D-01-0.783D-01 0.264D+00 0.935D+00 Coeff: 0.186D-07 0.683D-08-0.103D-04-0.148D-04-0.803D-05 0.155D-03 Coeff: 0.192D-03 0.188D-03-0.132D-02-0.147D-02 0.127D-02 0.656D-02 Coeff: 0.921D-02-0.402D-01-0.957D-01-0.783D-01 0.264D+00 0.935D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.70D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: E= -3868.26651867330 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3868.26651867330 IErMin=19 ErrMin= 1.72D-08 ErrMax= 1.72D-08 EMaxC= 1.00D+00 BMatC= 1.45D-14 BMatP= 6.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-07-0.158D-08-0.212D-05 0.155D-05-0.162D-05-0.335D-04 Coeff-Com: -0.199D-07 0.946D-04 0.294D-03 0.170D-04-0.228D-02 0.822D-03 Coeff-Com: 0.739D-02 0.192D-01-0.113D-01-0.120D+00-0.200D+00 0.215D+00 Coeff-Com: 0.109D+01 Coeff: 0.213D-07-0.158D-08-0.212D-05 0.155D-05-0.162D-05-0.335D-04 Coeff: -0.199D-07 0.946D-04 0.294D-03 0.170D-04-0.228D-02 0.822D-03 Coeff: 0.739D-02 0.192D-01-0.113D-01-0.120D+00-0.200D+00 0.215D+00 Coeff: 0.109D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.01D-09 MaxDP=1.87D-07 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26651867 A.U. after 19 cycles Convg = 0.8005D-08 -V/T = 2.0037 KE= 3.854079366744D+03 PE=-1.165007584168D+04 EE= 2.714139254380D+03 Leave Link 502 at Sat Feb 6 19:48:14 2010, MaxMem= 33554432 cpu: 28.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:48:14 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:48:14 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:48:19 2010, MaxMem= 33554432 cpu: 5.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.77459225D+00 7.20516991D-01 1.38829839D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001786659 0.004640033 -0.009545345 2 17 0.002896069 0.000167157 0.001525382 3 17 0.003410467 -0.000257972 0.000683645 4 17 -0.008746569 0.002673439 0.006551348 5 6 -0.017164438 -0.000038969 0.004343319 6 6 0.016920932 -0.004682667 -0.001618042 7 1 -0.000282929 -0.002005496 -0.005085621 8 17 0.002230872 0.002636607 -0.005785069 9 1 -0.000632196 -0.005424351 0.005881579 10 17 0.003154452 0.002292220 0.003048804 ------------------------------------------------------------------- Cartesian Forces: Max 0.017164438 RMS 0.005927162 Leave Link 716 at Sat Feb 6 19:48:19 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 0.011052093 RMS 0.004431989 Search for a local minimum. Step number 33 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44320D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 33 32 DE= 9.16D-04 DEPred=-1.62D-03 R=-5.65D-01 Trust test=-5.65D-01 RLast= 1.41D+00 DXMaxT set to 7.26D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.43282. Iteration 1 RMS(Cart)= 0.04814539 RMS(Int)= 0.04664200 Iteration 2 RMS(Cart)= 0.02399416 RMS(Int)= 0.00889196 Iteration 3 RMS(Cart)= 0.00454762 RMS(Int)= 0.00758334 Iteration 4 RMS(Cart)= 0.00039142 RMS(Int)= 0.00758050 Iteration 5 RMS(Cart)= 0.00001039 RMS(Int)= 0.00758050 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00758050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33299 0.00090 0.01013 0.00000 0.01013 4.34311 R2 4.25692 -0.00339 -0.00144 0.00000 -0.00144 4.25549 R3 4.38638 -0.01105 -0.02566 0.00000 -0.02566 4.36073 R4 3.53124 -0.00221 -0.00451 0.00000 -0.00739 3.52385 R5 3.68166 -0.00332 -0.01649 0.00000 -0.01946 3.66221 R6 2.64706 0.00394 0.00786 0.00000 0.01576 2.66282 R7 3.50495 -0.00188 0.00780 0.00000 0.00780 3.51274 R8 2.03643 0.00177 -0.00082 0.00000 -0.00082 2.03560 R9 2.03425 0.00107 -0.00052 0.00000 -0.00052 2.03373 R10 3.50314 -0.00303 -0.00422 0.00000 -0.00422 3.49893 A1 1.60392 -0.00077 -0.00293 0.00000 0.00510 1.60901 A2 1.64134 0.00397 -0.03862 0.00000 -0.05697 1.58438 A3 2.13675 -0.00708 0.09511 0.00000 0.11529 2.25204 A4 2.85968 -0.00730 0.06160 0.00000 0.08415 2.94382 A5 1.61483 -0.00300 -0.01206 0.00000 -0.00888 1.60596 A6 1.66572 0.00510 0.00684 0.00000 0.01613 1.68185 A7 1.94564 0.00095 -0.02800 0.00000 -0.03426 1.91138 A8 1.53104 -0.00512 -0.02223 0.00000 -0.03598 1.49506 A9 1.97723 -0.00243 0.00169 0.00000 0.00245 1.97968 A10 2.02240 0.00231 -0.00275 0.00000 -0.00228 2.02012 A11 2.17518 -0.01081 -0.03675 0.00000 -0.04804 2.12713 A12 2.04019 0.00987 0.03742 0.00000 0.04924 2.08942 A13 1.91184 0.00135 0.00272 0.00000 0.00220 1.91404 A14 1.96214 -0.00059 -0.00510 0.00000 -0.00360 1.95854 A15 2.11941 0.00322 0.00688 0.00000 0.00610 2.12551 A16 2.08703 0.00859 0.00648 0.00000 0.00813 2.09516 A17 2.10865 -0.00710 -0.00001 0.00000 -0.00096 2.10770 A18 1.92841 -0.00200 -0.00623 0.00000 -0.00653 1.92189 D1 0.87805 0.00480 0.02645 0.00000 0.01284 0.89089 D2 -1.35319 0.00301 0.02346 0.00000 0.00943 -1.34375 D3 2.51616 0.00135 0.02047 0.00000 0.02334 2.53949 D4 0.28492 -0.00043 0.01748 0.00000 0.01993 0.30485 D5 -1.03933 0.00324 0.04779 0.00000 0.04857 -0.99076 D6 3.01262 0.00146 0.04480 0.00000 0.04517 3.05779 D7 1.47869 -0.00332 -0.41091 0.00000 -0.40505 1.07364 D8 -2.46388 -0.00362 -0.41960 0.00000 -0.41324 -2.87712 D9 -2.76882 0.00011 -0.01482 0.00000 -0.01860 -2.78742 D10 -0.42821 -0.00019 -0.02351 0.00000 -0.02679 -0.45500 D11 -0.20862 0.00275 0.03029 0.00000 0.02597 -0.18265 D12 2.13199 0.00245 0.02160 0.00000 0.01778 2.14977 D13 0.05454 0.00159 0.01195 0.00000 0.01251 0.06706 D14 -2.45571 0.00313 0.01364 0.00000 0.01356 -2.44215 D15 2.56276 0.00344 0.01995 0.00000 0.02136 2.58412 D16 0.05251 0.00497 0.02165 0.00000 0.02240 0.07491 Item Value Threshold Converged? Maximum Force 0.011052 0.000450 NO RMS Force 0.004432 0.000300 NO Maximum Displacement 0.291075 0.001800 NO RMS Displacement 0.075175 0.001200 NO Predicted change in Energy=-1.892507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021111 0.365714 -0.061562 2 17 0 -0.761102 -1.709201 0.891956 3 17 0 -3.263204 0.160205 -0.104756 4 17 0 1.011429 0.161841 -1.134978 5 6 0 -1.124098 2.033731 0.765700 6 6 0 -0.964560 2.220035 -0.621891 7 1 0 -0.004002 2.495202 -1.021677 8 17 0 0.260798 2.350969 1.964365 9 1 0 -2.067009 2.267842 1.230953 10 17 0 -2.316714 2.973460 -1.637900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.298275 0.000000 3 Cl 2.251906 3.278510 0.000000 4 Cl 2.307597 3.278890 4.397027 0.000000 5 C 1.864739 3.762612 2.973814 3.417167 0.000000 6 C 1.937956 4.215687 3.129551 2.898957 1.409102 7 H 2.547754 4.681046 4.112827 2.547255 2.159233 8 Cl 3.112701 4.321958 4.636733 3.868030 1.858864 9 H 2.526378 4.199664 2.767152 4.416973 1.077195 10 Cl 3.311159 5.545035 3.340775 4.385734 2.843012 6 7 8 9 10 6 C 0.000000 7 H 1.076205 0.000000 8 Cl 2.864850 3.001228 0.000000 9 H 2.156550 3.063010 2.442026 0.000000 10 Cl 1.851552 2.440716 4.472960 2.964889 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7144894 0.5825243 0.4800795 Leave Link 202 at Sat Feb 6 19:48:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1215.2095257589 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:48:19 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:20 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:48:20 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.47987174944 Leave Link 401 at Sat Feb 6 19:48:21 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26390122299 DIIS: error= 8.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26390122299 IErMin= 1 ErrMin= 8.70D-03 ErrMax= 8.70D-03 EMaxC= 1.00D-01 BMatC= 9.80D-03 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.102 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.40D-03 MaxDP=1.77D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26776063970 Delta-E= -0.003859416716 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26776063970 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: 0.136D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.134D-01 0.987D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=8.55D-03 DE=-3.86D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26559504485 Delta-E= 0.002165594853 Rises=F Damp=F DIIS: error= 1.06D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26776063970 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.06D-02 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 1.78D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.887D+00 0.113D+00 Coeff: 0.000D+00 0.887D+00 0.113D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=5.34D-03 DE= 2.17D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26781057182 Delta-E= -0.002215526971 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26781057182 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 1.75D-01 WtEn= 8.25D-01 Coeff-Com: -0.466D-02 0.465D+00-0.395D-01 0.579D+00 Coeff-En: 0.000D+00 0.433D+00 0.000D+00 0.567D+00 Coeff: -0.813D-03 0.438D+00-0.689D-02 0.569D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=3.53D-03 DE=-2.22D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26786057186 Delta-E= -0.000050000040 Rises=F Damp=F DIIS: error= 2.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26786057186 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 Coeff-Com: -0.671D-03 0.186D-02 0.187D+00-0.477D-01 0.859D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.434D+00 0.566D+00 Coeff: -0.657D-03 0.182D-02 0.183D+00-0.374D-01 0.853D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.99D-05 MaxDP=1.71D-03 DE=-5.00D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26796529633 Delta-E= -0.000104724470 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26796529633 IErMin= 6 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: 0.358D-03-0.719D-01 0.828D-01-0.705D-01 0.456D+00 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.131D-01 0.987D+00 Coeff: 0.358D-03-0.717D-01 0.826D-01-0.703D-01 0.455D+00 0.604D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.61D-04 DE=-1.05D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26796790050 Delta-E= -0.000002604173 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26796790050 IErMin= 7 ErrMin= 7.20D-05 ErrMax= 7.20D-05 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.318D-01-0.838D-02-0.361D-02 0.350D-01 0.282D+00 Coeff-Com: 0.727D+00 Coeff: 0.287D-03-0.318D-01-0.838D-02-0.361D-02 0.350D-01 0.282D+00 Coeff: 0.727D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=1.76D-04 DE=-2.60D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26796849967 Delta-E= -0.000000599164 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26796849967 IErMin= 8 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-04 0.690D-02-0.307D-01 0.214D-01-0.137D+00-0.583D-01 Coeff-Com: 0.377D+00 0.820D+00 Coeff: 0.402D-04 0.690D-02-0.307D-01 0.214D-01-0.137D+00-0.583D-01 Coeff: 0.377D+00 0.820D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.54D-04 DE=-5.99D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26796875631 Delta-E= -0.000000256646 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26796875631 IErMin= 9 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-04 0.124D-01-0.109D-01 0.907D-02-0.771D-01-0.114D+00 Coeff-Com: -0.181D-01 0.393D+00 0.806D+00 Coeff: -0.566D-04 0.124D-01-0.109D-01 0.907D-02-0.771D-01-0.114D+00 Coeff: -0.181D-01 0.393D+00 0.806D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=1.04D-04 DE=-2.57D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26796883677 Delta-E= -0.000000080455 Rises=F Damp=F DIIS: error= 6.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26796883677 IErMin=10 ErrMin= 6.75D-06 ErrMax= 6.75D-06 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.146D-02 0.539D-02-0.274D-02 0.184D-01-0.181D-01 Coeff-Com: -0.108D+00-0.115D+00 0.270D+00 0.949D+00 Coeff: -0.265D-04 0.146D-02 0.539D-02-0.274D-02 0.184D-01-0.181D-01 Coeff: -0.108D+00-0.115D+00 0.270D+00 0.949D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=6.24D-05 DE=-8.05D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26796885691 Delta-E= -0.000000020142 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26796885691 IErMin=11 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-05-0.252D-02 0.523D-02-0.292D-02 0.289D-01 0.204D-01 Coeff-Com: -0.504D-01-0.158D+00-0.819D-01 0.472D+00 0.769D+00 Coeff: 0.183D-05-0.252D-02 0.523D-02-0.292D-02 0.289D-01 0.204D-01 Coeff: -0.504D-01-0.158D+00-0.819D-01 0.472D+00 0.769D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.94D-05 DE=-2.01D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26796886093 Delta-E= -0.000000004021 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26796886093 IErMin=12 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05-0.147D-02 0.769D-03-0.136D-03 0.772D-02 0.149D-01 Coeff-Com: 0.780D-02-0.417D-01-0.131D+00-0.356D-01 0.405D+00 0.773D+00 Coeff: 0.598D-05-0.147D-02 0.769D-03-0.136D-03 0.772D-02 0.149D-01 Coeff: 0.780D-02-0.417D-01-0.131D+00-0.356D-01 0.405D+00 0.773D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=1.34D-05 DE=-4.02D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26796886167 Delta-E= -0.000000000737 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26796886167 IErMin=13 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 2.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-05-0.156D-03-0.338D-03 0.246D-03-0.110D-02 0.245D-02 Coeff-Com: 0.914D-02 0.540D-02-0.340D-01-0.695D-01 0.357D-01 0.281D+00 Coeff-Com: 0.772D+00 Coeff: 0.154D-05-0.156D-03-0.338D-03 0.246D-03-0.110D-02 0.245D-02 Coeff: 0.914D-02 0.540D-02-0.340D-01-0.695D-01 0.357D-01 0.281D+00 Coeff: 0.772D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=2.41D-06 DE=-7.37D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26796886173 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26796886173 IErMin=14 ErrMin= 2.30D-07 ErrMax= 2.30D-07 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 3.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-06 0.151D-03-0.287D-03 0.118D-03-0.173D-02-0.111D-02 Coeff-Com: 0.319D-02 0.924D-02 0.457D-02-0.280D-01-0.507D-01 0.278D-01 Coeff-Com: 0.404D+00 0.633D+00 Coeff: -0.197D-06 0.151D-03-0.287D-03 0.118D-03-0.173D-02-0.111D-02 Coeff: 0.319D-02 0.924D-02 0.457D-02-0.280D-01-0.507D-01 0.278D-01 Coeff: 0.404D+00 0.633D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=7.04D-07 DE=-6.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26796886174 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.26796886174 IErMin=15 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 5.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-06 0.530D-04-0.296D-04 0.786D-05-0.170D-03-0.486D-03 Coeff-Com: -0.545D-03 0.125D-02 0.545D-02 0.270D-02-0.162D-01-0.301D-01 Coeff-Com: -0.326D-01 0.120D+00 0.951D+00 Coeff: -0.270D-06 0.530D-04-0.296D-04 0.786D-05-0.170D-03-0.486D-03 Coeff: -0.545D-03 0.125D-02 0.545D-02 0.270D-02-0.162D-01-0.301D-01 Coeff: -0.326D-01 0.120D+00 0.951D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=3.22D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.26796886174 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.26796886174 IErMin=16 ErrMin= 5.38D-08 ErrMax= 5.38D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-07-0.123D-04 0.296D-04-0.137D-04 0.142D-03 0.942D-04 Coeff-Com: -0.261D-03-0.811D-03-0.482D-03 0.236D-02 0.504D-02-0.218D-02 Coeff-Com: -0.435D-01-0.686D-01 0.465D-02 0.110D+01 Coeff: 0.217D-07-0.123D-04 0.296D-04-0.137D-04 0.142D-03 0.942D-04 Coeff: -0.261D-03-0.811D-03-0.482D-03 0.236D-02 0.504D-02-0.218D-02 Coeff: -0.435D-01-0.686D-01 0.465D-02 0.110D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.13D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.26796886174 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -3868.26796886174 IErMin=17 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 1.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-07-0.136D-04 0.548D-05 0.328D-05 0.508D-04 0.139D-03 Coeff-Com: 0.104D-03-0.420D-03-0.140D-02-0.323D-03 0.425D-02 0.780D-02 Coeff-Com: 0.250D-02-0.339D-01-0.196D+00 0.782D-01 0.114D+01 Coeff: 0.561D-07-0.136D-04 0.548D-05 0.328D-05 0.508D-04 0.139D-03 Coeff: 0.104D-03-0.420D-03-0.140D-02-0.323D-03 0.425D-02 0.780D-02 Coeff: 0.250D-02-0.339D-01-0.196D+00 0.782D-01 0.114D+01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.45D-09 MaxDP=1.44D-07 DE= 5.46D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26796886 A.U. after 17 cycles Convg = 0.6446D-08 -V/T = 2.0037 KE= 3.854096276223D+03 PE=-1.165335862930D+04 EE= 2.715784858454D+03 Leave Link 502 at Sat Feb 6 19:48:47 2010, MaxMem= 33554432 cpu: 26.0 (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 19:48:48 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 19:48:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:48:53 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.79376743D+00 7.09172157D-01 1.53617583D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000008856 0.000475512 -0.009988206 2 17 0.000864489 0.001054458 0.002671312 3 17 0.002738682 0.000285602 0.000676218 4 17 -0.005199184 0.001490441 0.003838798 5 6 -0.008735732 0.000688390 -0.001088354 6 6 0.008910158 -0.002480671 0.005487513 7 1 -0.000668625 -0.001324826 -0.003098931 8 17 0.000987777 0.001420448 -0.003594892 9 1 -0.000488521 -0.002941800 0.002699656 10 17 0.001599812 0.001332447 0.002396886 ------------------------------------------------------------------- Cartesian Forces: Max 0.009988206 RMS 0.003690646 Leave Link 716 at Sat Feb 6 19:48:53 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 0.007900430 RMS 0.002891619 Search for a local minimum. Step number 34 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28916D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 34 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.02149 0.02944 0.03240 0.03780 Eigenvalues --- 0.04301 0.05262 0.07018 0.07082 0.07939 Eigenvalues --- 0.09564 0.10526 0.11900 0.15670 0.16835 Eigenvalues --- 0.18317 0.21771 0.22711 0.27563 0.31420 Eigenvalues --- 0.36891 0.43963 0.49164 0.925591000.00000 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=-1.24909337D-03 EMin= 7.64257323D-04 Quartic linear search produced a step of -0.07323. Iteration 1 RMS(Cart)= 0.04736226 RMS(Int)= 0.01216451 Iteration 2 RMS(Cart)= 0.00762790 RMS(Int)= 0.00261397 Iteration 3 RMS(Cart)= 0.00030482 RMS(Int)= 0.00260684 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00260684 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00260684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34311 0.00025 0.00097 -0.00300 -0.00203 4.34108 R2 4.25549 -0.00277 -0.00014 -0.00160 -0.00174 4.25375 R3 4.36073 -0.00649 -0.00246 0.00844 0.00598 4.36670 R4 3.52385 -0.00130 -0.00022 -0.00026 0.00048 3.52433 R5 3.66221 -0.00179 -0.00136 0.01100 0.01073 3.67294 R6 2.66282 -0.00214 0.00018 -0.00128 -0.00390 2.65892 R7 3.51274 -0.00134 0.00075 -0.00606 -0.00532 3.50743 R8 2.03560 0.00095 -0.00008 0.00098 0.00090 2.03650 R9 2.03373 0.00021 -0.00005 -0.00015 -0.00020 2.03353 R10 3.49893 -0.00194 -0.00040 0.00569 0.00529 3.50421 A1 1.60901 0.00160 -0.00087 0.02097 0.01798 1.62700 A2 1.58438 0.00106 -0.00236 0.02173 0.02542 1.60980 A3 2.25204 -0.00431 0.00765 -0.08639 -0.08588 2.16616 A4 2.94382 -0.00753 0.00426 -0.07791 -0.07753 2.86629 A5 1.60596 -0.00173 -0.00139 0.02129 0.01883 1.62478 A6 1.68185 0.00395 -0.00002 0.01009 0.00687 1.68873 A7 1.91138 -0.00031 -0.00223 0.00978 0.00965 1.92103 A8 1.49506 -0.00367 -0.00113 0.00075 0.00441 1.49947 A9 1.97968 -0.00150 0.00011 0.01152 0.01147 1.99115 A10 2.02012 0.00083 -0.00030 -0.00200 -0.00244 2.01768 A11 2.12713 -0.00790 -0.00270 -0.00855 -0.00709 2.12004 A12 2.08942 0.00669 0.00273 0.00511 0.00336 2.09279 A13 1.91404 0.00120 0.00030 -0.00495 -0.00456 1.90948 A14 1.95854 0.00003 -0.00060 0.00997 0.00871 1.96725 A15 2.12551 0.00123 0.00072 0.00276 0.00385 2.12936 A16 2.09516 0.00509 0.00050 0.00471 0.00492 2.10008 A17 2.10770 -0.00467 0.00007 -0.01124 -0.01111 2.09659 A18 1.92189 -0.00089 -0.00058 -0.00082 -0.00137 1.92052 D1 0.89089 0.00061 0.00354 -0.01845 -0.00915 0.88174 D2 -1.34375 -0.00046 0.00328 -0.02040 -0.01120 -1.35496 D3 2.53949 0.00084 0.00175 0.01748 0.01778 2.55727 D4 0.30485 -0.00024 0.00150 0.01554 0.01572 0.32058 D5 -0.99076 0.00213 0.00453 -0.00440 -0.00045 -0.99121 D6 3.05779 0.00105 0.00427 -0.00634 -0.00251 3.05528 D7 1.07364 0.00032 -0.03986 0.23796 0.19499 1.26863 D8 -2.87712 0.00031 -0.04073 0.25222 0.20825 -2.66887 D9 -2.78742 -0.00102 -0.00115 0.02153 0.02203 -2.76538 D10 -0.45500 -0.00103 -0.00202 0.03579 0.03530 -0.41970 D11 -0.18265 0.00117 0.00322 -0.01533 -0.01017 -0.19282 D12 2.14977 0.00116 0.00235 -0.00107 0.00309 2.15286 D13 0.06706 0.00117 0.00110 0.00899 0.00985 0.07691 D14 -2.44215 0.00230 0.00132 0.02240 0.02365 -2.41850 D15 2.58412 0.00168 0.00181 -0.00806 -0.00669 2.57743 D16 0.07491 0.00281 0.00202 0.00535 0.00712 0.08202 Item Value Threshold Converged? Maximum Force 0.007900 0.000450 NO RMS Force 0.002892 0.000300 NO Maximum Displacement 0.214885 0.001800 NO RMS Displacement 0.051897 0.001200 NO Predicted change in Energy=-6.524080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:53 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 -1.027919 0.355481 -0.090049 2 17 0 -0.745147 -1.643664 1.005668 3 17 0 -3.266526 0.136398 -0.177133 4 17 0 0.993955 0.142980 -1.188446 5 6 0 -1.121958 2.011425 0.762719 6 6 0 -0.960332 2.224634 -0.618649 7 1 0 -0.001746 2.509712 -1.015928 8 17 0 0.260825 2.326383 1.960064 9 1 0 -2.063435 2.239241 1.235045 10 17 0 -2.317289 3.017209 -1.603081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.297202 0.000000 3 Cl 2.250986 3.305297 0.000000 4 Cl 2.310759 3.321251 4.378869 0.000000 5 C 1.864995 3.682484 2.999703 3.431504 0.000000 6 C 1.943635 4.201005 3.142323 2.911561 1.407039 7 H 2.559491 4.678678 4.122497 2.573442 2.160267 8 Cl 3.122223 4.205250 4.669673 3.901005 1.856050 9 H 2.525217 4.107000 2.804215 4.428911 1.077669 10 Cl 3.322128 5.567849 3.351634 4.404254 2.835036 6 7 8 9 10 6 C 0.000000 7 H 1.076099 0.000000 8 Cl 2.855055 2.993173 0.000000 9 H 2.157134 3.064408 2.436274 0.000000 10 Cl 1.854350 2.442139 4.451957 2.953749 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7157477 0.5787888 0.4809699 Leave Link 202 at Sat Feb 6 19:48:53 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1213.9394346999 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:48:54 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:54 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:48:54 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48265353966 Leave Link 401 at Sat Feb 6 19:48:55 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. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26718726544 DIIS: error= 6.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26718726544 IErMin= 1 ErrMin= 6.80D-03 ErrMax= 6.80D-03 EMaxC= 1.00D-01 BMatC= 4.11D-03 BMatP= 4.11D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.100 Goal= None Shift= 0.000 GapD= 0.100 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.39D-04 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26881828096 Delta-E= -0.001631015528 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26881828096 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 4.11D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.480D-01 0.952D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.469D-01 0.953D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.90D-04 MaxDP=9.52D-03 DE=-1.63D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26557784829 Delta-E= 0.003240432672 Rises=F Damp=F DIIS: error= 1.28D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.26881828096 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 1.28D-02 EMaxC= 1.00D-01 BMatC= 6.31D-03 BMatP= 2.02D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.905D+00 0.945D-01 Coeff: 0.000D+00 0.905D+00 0.945D-01 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.08D-04 MaxDP=4.98D-03 DE= 3.24D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26850812066 Delta-E= -0.002930272363 Rises=F Damp=F DIIS: error= 4.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.26881828096 IErMin= 2 ErrMin= 2.29D-03 ErrMax= 4.76D-03 EMaxC= 1.00D-01 BMatC= 8.63D-04 BMatP= 2.02D-04 IDIUse=3 WtCom= 1.27D-01 WtEn= 8.73D-01 Coeff-Com: -0.471D-02 0.448D+00-0.202D+00 0.759D+00 Coeff-En: 0.000D+00 0.684D+00 0.000D+00 0.316D+00 Coeff: -0.596D-03 0.654D+00-0.256D-01 0.372D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=3.21D-03 DE=-2.93D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.26896802092 Delta-E= -0.000459900261 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.26896802092 IErMin= 5 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: -0.778D-03-0.165D-01 0.288D+00-0.814D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.777D-03-0.165D-01 0.288D+00-0.813D+00 0.154D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=4.81D-04 DE=-4.60D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.26897144465 Delta-E= -0.000003423732 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.26897144465 IErMin= 6 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 8.37D-07 BMatP= 1.68D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.405D-03-0.858D-01 0.170D+00-0.531D+00 0.823D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.405D-03-0.857D-01 0.170D+00-0.530D+00 0.822D+00 0.623D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.71D-04 DE=-3.42D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.26897239730 Delta-E= -0.000000952656 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.26897239730 IErMin= 7 ErrMin= 3.59D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 6.89D-08 BMatP= 8.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.167D-01-0.241D-01 0.486D-01-0.875D-01 0.170D+00 Coeff-Com: 0.909D+00 Coeff: 0.224D-03-0.167D-01-0.241D-01 0.486D-01-0.875D-01 0.170D+00 Coeff: 0.909D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=9.44D-05 DE=-9.53D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.26897257356 Delta-E= -0.000000176256 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.26897257356 IErMin= 8 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 6.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-05 0.816D-02-0.267D-01 0.820D-01-0.138D+00-0.559D-01 Coeff-Com: 0.198D+00 0.933D+00 Coeff: 0.428D-05 0.816D-02-0.267D-01 0.820D-01-0.138D+00-0.559D-01 Coeff: 0.198D+00 0.933D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=6.32D-05 DE=-1.76D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.26897262847 Delta-E= -0.000000054910 Rises=F Damp=F DIIS: error= 9.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.26897262847 IErMin= 9 ErrMin= 9.05D-06 ErrMax= 9.05D-06 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-04 0.787D-02-0.634D-02 0.251D-01-0.442D-01-0.723D-01 Coeff-Com: -0.129D+00 0.478D+00 0.740D+00 Coeff: -0.496D-04 0.787D-02-0.634D-02 0.251D-01-0.442D-01-0.723D-01 Coeff: -0.129D+00 0.478D+00 0.740D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=4.37D-05 DE=-5.49D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.26897264626 Delta-E= -0.000000017787 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.26897264626 IErMin=10 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-04 0.135D-02 0.544D-02-0.143D-01 0.230D-01-0.236D-01 Coeff-Com: -0.135D+00-0.461D-01 0.388D+00 0.801D+00 Coeff: -0.235D-04 0.135D-02 0.544D-02-0.143D-01 0.230D-01-0.236D-01 Coeff: -0.135D+00-0.461D-01 0.388D+00 0.801D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.30D-05 DE=-1.78D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.26897265333 Delta-E= -0.000000007078 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.26897265333 IErMin=11 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D-05-0.229D-02 0.202D-02-0.766D-02 0.168D-01 0.221D-01 Coeff-Com: 0.371D-01-0.192D+00-0.252D+00 0.126D+00 0.125D+01 Coeff: 0.796D-05-0.229D-02 0.202D-02-0.766D-02 0.168D-01 0.221D-01 Coeff: 0.371D-01-0.192D+00-0.252D+00 0.126D+00 0.125D+01 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.72D-05 DE=-7.08D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.26897265555 Delta-E= -0.000000002217 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.26897265555 IErMin=12 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 8.70D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-05-0.107D-02 0.129D-03-0.109D-02 0.374D-02 0.123D-01 Coeff-Com: 0.330D-01-0.749D-01-0.152D+00-0.602D-01 0.538D+00 0.702D+00 Coeff: 0.579D-05-0.107D-02 0.129D-03-0.109D-02 0.374D-02 0.123D-01 Coeff: 0.330D-01-0.749D-01-0.152D+00-0.602D-01 0.538D+00 0.702D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=5.02D-06 DE=-2.22D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.26897265568 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.26897265568 IErMin=13 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 4.71D-12 BMatP= 8.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-06-0.149D-04-0.391D-03 0.111D-02-0.178D-02 0.135D-02 Coeff-Com: 0.742D-02 0.244D-02-0.166D-01-0.500D-01 0.836D-02 0.268D+00 Coeff-Com: 0.780D+00 Coeff: 0.593D-06-0.149D-04-0.391D-03 0.111D-02-0.178D-02 0.135D-02 Coeff: 0.742D-02 0.244D-02-0.166D-01-0.500D-01 0.836D-02 0.268D+00 Coeff: 0.780D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=1.38D-06 DE=-1.26D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.26897265572 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.26897265572 IErMin=13 ErrMin= 2.28D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 3.44D-12 BMatP= 4.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-06 0.134D-03-0.150D-03 0.454D-03-0.990D-03-0.108D-02 Coeff-Com: -0.205D-02 0.107D-01 0.156D-01-0.594D-02-0.753D-01-0.324D-01 Coeff-Com: 0.251D+00 0.840D+00 Coeff: -0.531D-06 0.134D-03-0.150D-03 0.454D-03-0.990D-03-0.108D-02 Coeff: -0.205D-02 0.107D-01 0.156D-01-0.594D-02-0.753D-01-0.324D-01 Coeff: 0.251D+00 0.840D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=4.67D-07 DE=-4.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.26897265572 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.26897265572 IErMin=15 ErrMin= 4.48D-08 ErrMax= 4.48D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 3.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-06 0.504D-04-0.550D-05 0.263D-04-0.158D-03-0.541D-03 Coeff-Com: -0.171D-02 0.387D-02 0.824D-02 0.360D-02-0.314D-01-0.478D-01 Coeff-Com: 0.175D-01 0.375D+00 0.673D+00 Coeff: -0.248D-06 0.504D-04-0.550D-05 0.263D-04-0.158D-03-0.541D-03 Coeff: -0.171D-02 0.387D-02 0.824D-02 0.360D-02-0.314D-01-0.478D-01 Coeff: 0.175D-01 0.375D+00 0.673D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.71D-09 MaxDP=1.08D-07 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26897266 A.U. after 15 cycles Convg = 0.9714D-08 -V/T = 2.0037 KE= 3.854080340274D+03 PE=-1.165075245082D+04 EE= 2.714463703194D+03 Leave Link 502 at Sat Feb 6 19:49:19 2010, MaxMem= 33554432 cpu: 23.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:49:19 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:49:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:49:24 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.79323323D+00 6.76266852D-01 1.34800164D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001916509 0.003063431 -0.009643739 2 17 0.000882385 0.000962117 0.001749417 3 17 0.003473179 0.000540816 0.000836744 4 17 -0.006327563 0.000980074 0.004632289 5 6 -0.009042839 0.001015134 0.000879275 6 6 0.006658341 -0.003422684 0.003451876 7 1 -0.000363024 -0.001668729 -0.002982112 8 17 0.001643052 0.000878322 -0.003054347 9 1 -0.000762074 -0.003210534 0.001986918 10 17 0.001922035 0.000862053 0.002143677 ------------------------------------------------------------------- Cartesian Forces: Max 0.009643739 RMS 0.003588663 Leave Link 716 at Sat Feb 6 19:49:24 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 0.007825423 RMS 0.002694280 Search for a local minimum. Step number 35 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26943D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 DE= -1.00D-03 DEPred=-6.52D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 1.2212D+00 9.5023D-01 Trust test= 1.54D+00 RLast= 3.17D-01 DXMaxT set to 9.50D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.01993 0.02700 0.03282 0.03799 Eigenvalues --- 0.04472 0.05144 0.05526 0.07169 0.07799 Eigenvalues --- 0.09288 0.10542 0.11745 0.15015 0.16790 Eigenvalues --- 0.17464 0.20673 0.21995 0.25802 0.28464 Eigenvalues --- 0.35087 0.37649 0.44017 0.929261000.00000 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=-2.85832366D-03 EMin= 2.50878032D-03 Quartic linear search produced a step of 0.69852. Iteration 1 RMS(Cart)= 0.06563698 RMS(Int)= 0.00364958 Iteration 2 RMS(Cart)= 0.00269903 RMS(Int)= 0.00259957 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00259957 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00259957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34108 0.00010 -0.00142 0.01070 0.00928 4.35036 R2 4.25375 -0.00354 -0.00121 -0.01105 -0.01226 4.24148 R3 4.36670 -0.00783 0.00417 -0.05556 -0.05139 4.31531 R4 3.52433 -0.00176 0.00034 -0.00064 0.00046 3.52479 R5 3.67294 -0.00327 0.00750 -0.03655 -0.02797 3.64497 R6 2.65892 -0.00047 -0.00272 0.00507 -0.00016 2.65876 R7 3.50743 -0.00059 -0.00371 -0.00141 -0.00512 3.50231 R8 2.03650 0.00086 0.00063 -0.00171 -0.00108 2.03542 R9 2.03353 0.00033 -0.00014 0.00045 0.00031 2.03384 R10 3.50421 -0.00217 0.00369 -0.00112 0.00258 3.50679 A1 1.62700 0.00106 0.01256 0.03555 0.04797 1.67497 A2 1.60980 0.00085 0.01776 -0.03307 -0.01226 1.59754 A3 2.16616 -0.00456 -0.05999 -0.03286 -0.09890 2.06727 A4 2.86629 -0.00598 -0.05416 -0.05797 -0.11636 2.74993 A5 1.62478 -0.00233 0.01315 0.01534 0.02773 1.65251 A6 1.68873 0.00268 0.00480 0.03037 0.03281 1.72154 A7 1.92103 0.00092 0.00674 -0.01767 -0.00967 1.91136 A8 1.49947 -0.00212 0.00308 -0.01697 -0.01043 1.48904 A9 1.99115 -0.00203 0.00801 0.01230 0.01967 2.01081 A10 2.01768 0.00109 -0.00171 -0.01565 -0.01709 2.00059 A11 2.12004 -0.00630 -0.00495 -0.06917 -0.06937 2.05067 A12 2.09279 0.00546 0.00235 0.06152 0.05965 2.15243 A13 1.90948 0.00148 -0.00318 0.01457 0.01167 1.92115 A14 1.96725 -0.00076 0.00608 -0.00209 0.00363 1.97088 A15 2.12936 0.00159 0.00269 0.01001 0.01287 2.14223 A16 2.10008 0.00465 0.00344 0.01326 0.01681 2.11690 A17 2.09659 -0.00412 -0.00776 -0.01800 -0.02609 2.07050 A18 1.92052 -0.00076 -0.00096 -0.00473 -0.00580 1.91472 D1 0.88174 0.00143 -0.00639 0.00637 0.00733 0.88907 D2 -1.35496 0.00020 -0.00783 -0.01189 -0.01236 -1.36732 D3 2.55727 0.00055 0.01242 0.05594 0.06635 2.62362 D4 0.32058 -0.00068 0.01098 0.03768 0.04666 0.36723 D5 -0.99121 0.00224 -0.00032 0.08493 0.08332 -0.90789 D6 3.05528 0.00101 -0.00175 0.06667 0.06363 3.11890 D7 1.26863 -0.00016 0.13621 -0.12646 0.00584 1.27448 D8 -2.66887 -0.00051 0.14547 -0.12511 0.01643 -2.65244 D9 -2.76538 -0.00064 0.01539 0.00918 0.02631 -2.73908 D10 -0.41970 -0.00100 0.02466 0.01053 0.03690 -0.38281 D11 -0.19282 0.00151 -0.00710 0.03001 0.02496 -0.16786 D12 2.15286 0.00115 0.00216 0.03136 0.03556 2.18842 D13 0.07691 0.00056 0.00688 0.01955 0.02644 0.10334 D14 -2.41850 0.00124 0.01652 0.03771 0.05427 -2.36423 D15 2.57743 0.00228 -0.00467 0.03775 0.03286 2.61029 D16 0.08202 0.00297 0.00497 0.05592 0.06069 0.14272 Item Value Threshold Converged? Maximum Force 0.007825 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.175660 0.001800 NO RMS Displacement 0.066052 0.001200 NO Predicted change in Energy=-1.769740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:24 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 -1.067348 0.348748 -0.132899 2 17 0 -0.689107 -1.559135 1.098623 3 17 0 -3.295241 0.107228 -0.259097 4 17 0 0.950460 0.144973 -1.182471 5 6 0 -1.141881 1.983626 0.761935 6 6 0 -0.950466 2.213243 -0.612897 7 1 0 0.014087 2.485457 -1.005169 8 17 0 0.284202 2.329742 1.893908 9 1 0 -2.072108 2.175188 1.269993 10 17 0 -2.282170 3.090728 -1.561717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.302114 0.000000 3 Cl 2.244496 3.378180 0.000000 4 Cl 2.283566 3.285659 4.345114 0.000000 5 C 1.865237 3.587410 3.033206 3.396947 0.000000 6 C 1.928834 4.150716 3.171505 2.866300 1.406956 7 H 2.548702 4.612932 4.142976 2.527072 2.170427 8 Cl 3.139900 4.086951 4.731533 3.831608 1.853340 9 H 2.512674 3.985879 2.847917 4.390019 1.077099 10 Cl 3.322013 5.588961 3.409459 4.389897 2.815190 6 7 8 9 10 6 C 0.000000 7 H 1.076263 0.000000 8 Cl 2.796792 2.915794 0.000000 9 H 2.191985 3.102392 2.442407 0.000000 10 Cl 1.855714 2.439036 4.371122 2.983441 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7263932 0.5856566 0.4797413 Leave Link 202 at Sat Feb 6 19:49:25 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1217.5714847729 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:49:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:49:25 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:49:25 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48289140599 Leave Link 401 at Sat Feb 6 19:49:27 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26617744655 DIIS: error= 6.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26617744655 IErMin= 1 ErrMin= 6.18D-03 ErrMax= 6.18D-03 EMaxC= 1.00D-01 BMatC= 8.61D-03 BMatP= 8.61D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.52D-03 MaxDP=1.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.26815417135 Delta-E= -0.001976724796 Rises=F Damp=T DIIS: error= 3.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.26815417135 IErMin= 2 ErrMin= 3.12D-03 ErrMax= 3.12D-03 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 8.61D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.12D-02 Coeff-Com: -0.998D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.967D+00 0.197D+01 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.41D-04 MaxDP=9.49D-03 DE=-1.98D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26975028639 Delta-E= -0.001596115036 Rises=F Damp=F DIIS: error= 5.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26975028639 IErMin= 2 ErrMin= 3.12D-03 ErrMax= 5.06D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02 Coeff-Com: -0.834D+00 0.166D+01 0.177D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.791D+00 0.157D+01 0.219D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=4.99D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27020485454 Delta-E= -0.000454568151 Rises=F Damp=F DIIS: error= 2.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27020485454 IErMin= 4 ErrMin= 2.83D-03 ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02 Coeff-Com: -0.472D+00 0.935D+00 0.239D+00 0.299D+00 Coeff-En: 0.000D+00 0.000D+00 0.308D+00 0.692D+00 Coeff: -0.459D+00 0.908D+00 0.241D+00 0.310D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.41D-03 DE=-4.55D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27040425658 Delta-E= -0.000199402044 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27040425658 IErMin= 5 ErrMin= 3.08D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.589D-01-0.118D+00 0.146D-01 0.137D+00 0.908D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.192D-01 0.981D+00 Coeff: 0.587D-01-0.118D+00 0.145D-01 0.136D+00 0.908D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=4.15D-04 DE=-1.99D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27041139026 Delta-E= -0.000007133678 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27041139026 IErMin= 6 ErrMin= 4.34D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 5.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-01-0.129D+00-0.155D-01 0.416D-01 0.409D+00 0.629D+00 Coeff: 0.649D-01-0.129D+00-0.155D-01 0.416D-01 0.409D+00 0.629D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=1.93D-04 DE=-7.13D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27041230251 Delta-E= -0.000000912255 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27041230251 IErMin= 7 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.199D-01-0.100D-01-0.192D-01-0.755D-01 0.256D+00 Coeff-Com: 0.859D+00 Coeff: 0.102D-01-0.199D-01-0.100D-01-0.192D-01-0.755D-01 0.256D+00 Coeff: 0.859D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.62D-04 DE=-9.12D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27041261622 Delta-E= -0.000000313708 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27041261622 IErMin= 8 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 6.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-02 0.102D-01-0.409D-02-0.199D-01-0.120D+00 0.388D-01 Coeff-Com: 0.500D+00 0.599D+00 Coeff: -0.504D-02 0.102D-01-0.409D-02-0.199D-01-0.120D+00 0.388D-01 Coeff: 0.500D+00 0.599D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=8.36D-05 DE=-3.14D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27041270326 Delta-E= -0.000000087033 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27041270326 IErMin= 9 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.127D-01 0.140D-02-0.210D-02-0.258D-01-0.781D-01 Coeff-Com: -0.750D-01 0.301D+00 0.872D+00 Coeff: -0.639D-02 0.127D-01 0.140D-02-0.210D-02-0.258D-01-0.781D-01 Coeff: -0.750D-01 0.301D+00 0.872D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=7.98D-05 DE=-8.70D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27041274253 Delta-E= -0.000000039275 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27041274253 IErMin=10 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 8.83D-10 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-03-0.157D-02 0.957D-03 0.534D-02 0.281D-01-0.161D-01 Coeff-Com: -0.121D+00-0.132D+00 0.207D-01 0.122D+01 Coeff: 0.765D-03-0.157D-02 0.957D-03 0.534D-02 0.281D-01-0.161D-01 Coeff: -0.121D+00-0.132D+00 0.207D-01 0.122D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=5.52D-05 DE=-3.93D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27041275368 Delta-E= -0.000000011149 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27041275368 IErMin=11 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 8.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.386D-02 0.443D-03 0.250D-02 0.188D-01 0.126D-01 Coeff-Com: -0.326D-01-0.132D+00-0.196D+00 0.506D+00 0.822D+00 Coeff: 0.193D-02-0.386D-02 0.443D-03 0.250D-02 0.188D-01 0.126D-01 Coeff: -0.326D-01-0.132D+00-0.196D+00 0.506D+00 0.822D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.78D-07 MaxDP=2.10D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27041275562 Delta-E= -0.000000001939 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27041275562 IErMin=12 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 7.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.154D-02 0.132D-03 0.256D-03 0.431D-02 0.752D-02 Coeff-Com: 0.199D-02-0.424D-01-0.853D-01 0.373D-01 0.404D+00 0.673D+00 Coeff: 0.772D-03-0.154D-02 0.132D-03 0.256D-03 0.431D-02 0.752D-02 Coeff: 0.199D-02-0.424D-01-0.853D-01 0.373D-01 0.404D+00 0.673D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=5.33D-06 DE=-1.94D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27041275583 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.27041275583 IErMin=13 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-04 0.117D-03-0.870D-04-0.307D-03-0.187D-02 0.117D-02 Coeff-Com: 0.813D-02 0.547D-02-0.814D-03-0.780D-01 0.816D-02 0.255D+00 Coeff-Com: 0.803D+00 Coeff: -0.581D-04 0.117D-03-0.870D-04-0.307D-03-0.187D-02 0.117D-02 Coeff: 0.813D-02 0.547D-02-0.814D-03-0.780D-01 0.816D-02 0.255D+00 Coeff: 0.803D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.87D-06 DE=-2.07D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27041275588 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.27041275588 IErMin=14 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.414D-03-0.769D-04-0.223D-03-0.188D-02-0.110D-02 Coeff-Com: 0.396D-02 0.119D-01 0.183D-01-0.497D-01-0.814D-01 0.405D-02 Coeff-Com: 0.395D+00 0.701D+00 Coeff: -0.208D-03 0.414D-03-0.769D-04-0.223D-03-0.188D-02-0.110D-02 Coeff: 0.396D-02 0.119D-01 0.183D-01-0.497D-01-0.814D-01 0.405D-02 Coeff: 0.395D+00 0.701D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.57D-08 MaxDP=6.22D-07 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27041275588 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.27041275588 IErMin=15 ErrMin= 5.02D-08 ErrMax= 5.02D-08 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-04 0.165D-03-0.176D-04-0.467D-04-0.445D-03-0.669D-03 Coeff-Com: 0.377D-03 0.385D-02 0.748D-02-0.476D-02-0.405D-01-0.535D-01 Coeff-Com: 0.103D-01 0.350D+00 0.728D+00 Coeff: -0.830D-04 0.165D-03-0.176D-04-0.467D-04-0.445D-03-0.669D-03 Coeff: 0.377D-03 0.385D-02 0.748D-02-0.476D-02-0.405D-01-0.535D-01 Coeff: 0.103D-01 0.350D+00 0.728D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=3.05D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.27041275588 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3868.27041275588 IErMin=16 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 4.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-04-0.472D-04 0.116D-04 0.226D-04 0.229D-03 0.139D-03 Coeff-Com: -0.452D-03-0.154D-02-0.233D-02 0.642D-02 0.108D-01-0.258D-02 Coeff-Com: -0.513D-01-0.110D+00 0.873D-01 0.106D+01 Coeff: 0.236D-04-0.472D-04 0.116D-04 0.226D-04 0.229D-03 0.139D-03 Coeff: -0.452D-03-0.154D-02-0.233D-02 0.642D-02 0.108D-01-0.258D-02 Coeff: -0.513D-01-0.110D+00 0.873D-01 0.106D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.05D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.27041275587 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -3868.27041275588 IErMin=17 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 3.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.25D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.109D-05-0.194D-05-0.189D-04 0.188D-04 0.800D-04-0.276D-04 Coeff-Com: -0.325D-03-0.568D-03 0.239D-02 0.383D-02 0.520D-02-0.246D-01 Coeff-Com: -0.663D-01 0.214D-01 0.106D+01 Coeff: -0.109D-05-0.194D-05-0.189D-04 0.188D-04 0.800D-04-0.276D-04 Coeff: -0.325D-03-0.568D-03 0.239D-02 0.383D-02 0.520D-02-0.246D-01 Coeff: -0.663D-01 0.214D-01 0.106D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=1.03D-07 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27041276 A.U. after 17 cycles Convg = 0.5540D-08 -V/T = 2.0037 KE= 3.854109334199D+03 PE=-1.165800750455D+04 EE= 2.718056272823D+03 Leave Link 502 at Sat Feb 6 19:49:53 2010, MaxMem= 33554432 cpu: 26.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:49:53 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:49:54 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:49:59 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81964357D+00 5.66930403D-01 7.96001494D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006806674 0.002577664 -0.004336266 2 17 -0.001862740 0.000224052 0.001218513 3 17 0.002924485 0.001080450 0.000633420 4 17 -0.002491184 -0.001286311 0.000901046 5 6 0.000585121 -0.000023177 0.001235887 6 6 -0.005157146 -0.001093022 0.000497332 7 1 -0.000813253 -0.000546585 -0.000585644 8 17 0.001076993 -0.000816396 0.001559261 9 1 -0.001406755 -0.000322359 -0.000955482 10 17 0.000337805 0.000205684 -0.000168066 ------------------------------------------------------------------- Cartesian Forces: Max 0.006806674 RMS 0.002115236 Leave Link 716 at Sat Feb 6 19:49:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003057244 RMS 0.001353735 Search for a local minimum. Step number 36 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13537D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 36 DE= -1.44D-03 DEPred=-1.77D-03 R= 8.14D-01 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.5981D+00 8.0667D-01 Trust test= 8.14D-01 RLast= 2.69D-01 DXMaxT set to 9.50D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.02269 0.03149 0.03250 0.03800 Eigenvalues --- 0.04807 0.05403 0.05669 0.07297 0.08098 Eigenvalues --- 0.09400 0.10537 0.11480 0.15109 0.16753 Eigenvalues --- 0.17051 0.20792 0.22225 0.26377 0.28339 Eigenvalues --- 0.34858 0.37443 0.44060 0.938611000.00000 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=-1.58314195D-03 EMin= 2.62509151D-03 Quartic linear search produced a step of -0.11966. Iteration 1 RMS(Cart)= 0.06674952 RMS(Int)= 0.03868422 Iteration 2 RMS(Cart)= 0.03708510 RMS(Int)= 0.00717102 Iteration 3 RMS(Cart)= 0.00305736 RMS(Int)= 0.00693629 Iteration 4 RMS(Cart)= 0.00004336 RMS(Int)= 0.00693622 Iteration 5 RMS(Cart)= 0.00000141 RMS(Int)= 0.00693622 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00693622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35036 0.00016 -0.00111 -0.00077 -0.00188 4.34848 R2 4.24148 -0.00306 0.00147 -0.00834 -0.00687 4.23461 R3 4.31531 -0.00250 0.00615 -0.02548 -0.01934 4.29598 R4 3.52479 -0.00144 -0.00005 0.01046 0.01095 3.53574 R5 3.64497 -0.00193 0.00335 -0.01305 -0.00887 3.63610 R6 2.65876 0.00209 0.00002 -0.01009 -0.01194 2.64682 R7 3.50231 0.00163 0.00061 -0.01018 -0.00957 3.49274 R8 2.03542 0.00071 0.00013 0.00176 0.00189 2.03731 R9 2.03384 -0.00066 -0.00004 0.00053 0.00050 2.03434 R10 3.50679 -0.00006 -0.00031 0.01062 0.01031 3.51710 A1 1.67497 0.00033 -0.00574 -0.00402 -0.02474 1.65023 A2 1.59754 -0.00131 0.00147 0.06573 0.08414 1.68168 A3 2.06727 -0.00030 0.01183 -0.16649 -0.15667 1.91060 A4 2.74993 0.00142 0.01392 -0.11743 -0.11283 2.63710 A5 1.65251 -0.00154 -0.00332 0.00870 -0.00005 1.65246 A6 1.72154 -0.00208 -0.00393 -0.01259 -0.02814 1.69340 A7 1.91136 0.00281 0.00116 0.03747 0.04452 1.95588 A8 1.48904 0.00279 0.00125 0.04939 0.06225 1.55129 A9 2.01081 -0.00085 -0.00235 0.01301 0.01000 2.02081 A10 2.00059 0.00012 0.00204 -0.00966 -0.00754 1.99306 A11 2.05067 0.00208 0.00830 0.01460 0.03403 2.08470 A12 2.15243 -0.00160 -0.00714 -0.01681 -0.03561 2.11683 A13 1.92115 0.00035 -0.00140 0.00326 0.00204 1.92319 A14 1.97088 -0.00065 -0.00043 0.00663 0.00451 1.97539 A15 2.14223 0.00092 -0.00154 0.01008 0.01022 2.15244 A16 2.11690 -0.00037 -0.00201 0.00406 0.00326 2.12015 A17 2.07050 0.00095 0.00312 -0.01577 -0.01410 2.05640 A18 1.91472 -0.00044 0.00069 -0.00555 -0.00490 1.90982 D1 0.88907 -0.00023 -0.00088 0.04435 0.05635 0.94542 D2 -1.36732 -0.00003 0.00148 0.03632 0.05100 -1.31632 D3 2.62362 -0.00077 -0.00794 0.01589 0.00622 2.62984 D4 0.36723 -0.00057 -0.00558 0.00786 0.00087 0.36810 D5 -0.90789 -0.00025 -0.00997 0.02040 0.00920 -0.89869 D6 3.11890 -0.00006 -0.00761 0.01237 0.00385 3.12276 D7 1.27448 0.00238 -0.00070 0.34813 0.33356 1.60803 D8 -2.65244 0.00191 -0.00197 0.35994 0.34405 -2.30839 D9 -2.73908 -0.00016 -0.00315 0.03061 0.03380 -2.70528 D10 -0.38281 -0.00062 -0.00441 0.04242 0.04429 -0.33852 D11 -0.16786 -0.00043 -0.00299 0.00644 0.01022 -0.15764 D12 2.18842 -0.00089 -0.00425 0.01825 0.02071 2.20913 D13 0.10334 -0.00086 -0.00316 -0.00240 -0.00596 0.09738 D14 -2.36423 -0.00094 -0.00649 0.02824 0.02130 -2.34293 D15 2.61029 0.00083 -0.00393 0.00132 -0.00339 2.60690 D16 0.14272 0.00075 -0.00726 0.03197 0.02387 0.16659 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.324240 0.001800 NO RMS Displacement 0.094355 0.001200 NO Predicted change in Energy=-1.130263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.024693 0.339888 -0.199016 2 17 0 -0.757271 -1.410833 1.270203 3 17 0 -3.246784 0.099231 -0.359818 4 17 0 0.970296 0.085744 -1.258958 5 6 0 -1.113863 1.946788 0.755283 6 6 0 -0.961093 2.218497 -0.610229 7 1 0 -0.015434 2.531092 -1.018787 8 17 0 0.291581 2.275239 1.909829 9 1 0 -2.053815 2.111084 1.257071 10 17 0 -2.338496 3.123066 -1.475369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.301117 0.000000 3 Cl 2.240862 3.336906 0.000000 4 Cl 2.273334 3.408942 4.311891 0.000000 5 C 1.871034 3.415541 3.034184 3.444469 0.000000 6 C 1.924140 4.092628 3.127039 2.949533 1.400639 7 H 2.547942 4.618287 4.097538 2.647465 2.166860 8 Cl 3.150459 3.885400 4.733533 3.910978 1.848277 9 H 2.513248 3.753011 2.843424 4.424664 1.078097 10 Cl 3.331852 5.531246 3.348585 4.496695 2.803421 6 7 8 9 10 6 C 0.000000 7 H 1.076526 0.000000 8 Cl 2.814801 2.955759 0.000000 9 H 2.166192 3.083981 2.440066 0.000000 10 Cl 1.861170 2.440394 4.369861 2.927692 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7244873 0.5814194 0.4885114 Leave Link 202 at Sat Feb 6 19:49:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1218.7819096268 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:49:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 628 NPtTot= 82926 NUsed= 87465 NTot= 87497 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:00 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:50:00 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -3868.48635783539 Leave Link 401 at Sat Feb 6 19:50:01 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113881. IEnd= 147288 IEndB= 147288 NGot= 33554432 MDV= 10409038 LenX= 10409038 LenY= 10395141 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26387722502 DIIS: error= 1.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26387722502 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 1.00D-02 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.62D-02 MaxDP=1.76D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3865.61611892117 Delta-E= 2.647758303853 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.21D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -3868.26387722502 IErMin= 1 ErrMin= 1.00D-02 ErrMax= 3.21D-01 EMaxC= 1.00D+00 BMatC= 4.75D+00 BMatP= 1.79D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D+00 0.213D-02 Coeff: 0.998D+00 0.213D-02 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=2.24D-02 DE= 2.65D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.26882505760 Delta-E= -2.652706136438 Rises=F Damp=F DIIS: error= 8.71D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3868.26882505760 IErMin= 3 ErrMin= 8.71D-03 ErrMax= 8.71D-03 EMaxC= 1.00D+00 BMatC= 3.02D-03 BMatP= 1.79D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-01 0.201D-01 0.939D+00 Coeff: 0.412D-01 0.201D-01 0.939D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.12D-04 MaxDP=1.07D-02 DE=-2.65D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26942182966 Delta-E= -0.000596772052 Rises=F Damp=F DIIS: error= 7.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.26942182966 IErMin= 4 ErrMin= 7.26D-03 ErrMax= 7.26D-03 EMaxC= 1.00D+00 BMatC= 2.08D-03 BMatP= 3.02D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.168D-02 0.484D+00 0.518D+00 Coeff: -0.357D-02 0.168D-02 0.484D+00 0.518D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.55D-04 MaxDP=6.12D-03 DE=-5.97D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27059459516 Delta-E= -0.001172765509 Rises=F Damp=F DIIS: error= 9.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27059459516 IErMin= 5 ErrMin= 9.99D-04 ErrMax= 9.99D-04 EMaxC= 1.00D+00 BMatC= 1.07D-04 BMatP= 2.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02-0.539D-03 0.276D+00 0.312D+00 0.416D+00 Coeff: -0.287D-02-0.539D-03 0.276D+00 0.312D+00 0.416D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.98D-03 DE=-1.17D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27069035308 Delta-E= -0.000095757916 Rises=F Damp=F DIIS: error= 6.60D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27069035308 IErMin= 6 ErrMin= 6.60D-04 ErrMax= 6.60D-04 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 1.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.814D-03-0.267D-03 0.663D-01 0.632D-02 0.602D-01 0.868D+00 Coeff: -0.814D-03-0.267D-03 0.663D-01 0.632D-02 0.602D-01 0.868D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=4.50D-04 DE=-9.58D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27070239230 Delta-E= -0.000012039221 Rises=F Damp=F DIIS: error= 7.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27070239230 IErMin= 7 ErrMin= 7.62D-05 ErrMax= 7.62D-05 EMaxC= 1.00D+00 BMatC= 1.95D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-04-0.132D-05-0.265D-01-0.781D-01-0.620D-01 0.634D+00 Coeff-Com: 0.532D+00 Coeff: 0.545D-04-0.132D-05-0.265D-01-0.781D-01-0.620D-01 0.634D+00 Coeff: 0.532D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=3.77D-04 DE=-1.20D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27070570139 Delta-E= -0.000003309089 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27070570139 IErMin= 7 ErrMin= 7.62D-05 ErrMax= 1.10D-04 EMaxC= 1.00D+00 BMatC= 6.88D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03 0.387D-04-0.243D-01-0.248D-01-0.210D-01 0.122D+00 Coeff-Com: 0.133D+00 0.814D+00 Coeff: 0.194D-03 0.387D-04-0.243D-01-0.248D-01-0.210D-01 0.122D+00 Coeff: 0.133D+00 0.814D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=2.46D-04 DE=-3.31D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27070685975 Delta-E= -0.000001158356 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27070685975 IErMin= 9 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D+00 BMatC= 3.71D-08 BMatP= 6.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04 0.874D-05 0.104D-03 0.164D-01 0.122D-01-0.159D+00 Coeff-Com: -0.111D+00 0.247D+00 0.994D+00 Coeff: 0.455D-04 0.874D-05 0.104D-03 0.164D-01 0.122D-01-0.159D+00 Coeff: -0.111D+00 0.247D+00 0.994D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.71D-04 DE=-1.16D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27070728819 Delta-E= -0.000000428445 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27070728819 IErMin=10 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D+00 BMatC= 7.00D-08 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-04-0.106D-04 0.990D-02 0.136D-01 0.698D-02-0.120D+00 Coeff-Com: -0.718D-01-0.222D+00 0.470D+00 0.913D+00 Coeff: -0.502D-04-0.106D-04 0.990D-02 0.136D-01 0.698D-02-0.120D+00 Coeff: -0.718D-01-0.222D+00 0.470D+00 0.913D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.14D-04 DE=-4.28D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27070750280 Delta-E= -0.000000214610 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27070750280 IErMin=11 ErrMin= 9.25D-06 ErrMax= 9.25D-06 EMaxC= 1.00D+00 BMatC= 4.14D-09 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-04-0.610D-05 0.433D-02 0.353D-02 0.130D-02-0.194D-01 Coeff-Com: -0.102D-01-0.139D+00-0.237D-01 0.334D+00 0.848D+00 Coeff: -0.334D-04-0.610D-05 0.433D-02 0.353D-02 0.130D-02-0.194D-01 Coeff: -0.102D-01-0.139D+00-0.237D-01 0.334D+00 0.848D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.67D-06 MaxDP=9.30D-05 DE=-2.15D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27070753764 Delta-E= -0.000000034843 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27070753764 IErMin=12 ErrMin= 3.93D-06 ErrMax= 3.93D-06 EMaxC= 1.00D+00 BMatC= 1.97D-09 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-06 0.613D-06-0.178D-02-0.401D-02-0.259D-02 0.462D-01 Coeff-Com: 0.288D-01 0.100D-01-0.243D+00-0.198D+00 0.574D+00 0.790D+00 Coeff: -0.769D-06 0.613D-06-0.178D-02-0.401D-02-0.259D-02 0.462D-01 Coeff: 0.288D-01 0.100D-01-0.243D+00-0.198D+00 0.574D+00 0.790D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=5.83D-05 DE=-3.48D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27070754714 Delta-E= -0.000000009498 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.27070754714 IErMin=13 ErrMin= 7.19D-07 ErrMax= 7.19D-07 EMaxC= 1.00D+00 BMatC= 4.97D-11 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-05 0.420D-06-0.613D-03-0.770D-03-0.432D-03 0.636D-02 Coeff-Com: 0.551D-02 0.160D-01-0.283D-01-0.529D-01-0.116D-01 0.664D-01 Coeff-Com: 0.100D+01 Coeff: 0.279D-05 0.420D-06-0.613D-03-0.770D-03-0.432D-03 0.636D-02 Coeff: 0.551D-02 0.160D-01-0.283D-01-0.529D-01-0.116D-01 0.664D-01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=9.13D-06 DE=-9.50D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27070754746 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.27070754746 IErMin=14 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D+00 BMatC= 9.37D-12 BMatP= 4.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-06 0.147D-07-0.123D-05 0.179D-03 0.208D-03-0.287D-02 Coeff-Com: -0.125D-02 0.383D-02 0.166D-01 0.438D-02-0.665D-01-0.593D-01 Coeff-Com: 0.370D+00 0.735D+00 Coeff: 0.723D-06 0.147D-07-0.123D-05 0.179D-03 0.208D-03-0.287D-02 Coeff: -0.125D-02 0.383D-02 0.166D-01 0.438D-02-0.665D-01-0.593D-01 Coeff: 0.370D+00 0.735D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.42D-06 DE=-3.16D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27070754751 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.27070754751 IErMin=15 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D+00 BMatC= 1.52D-12 BMatP= 9.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-06-0.494D-07 0.106D-03 0.162D-03 0.152D-03-0.174D-02 Coeff-Com: -0.130D-02-0.176D-02 0.100D-01 0.102D-01-0.192D-01-0.276D-01 Coeff-Com: -0.611D-01 0.253D+00 0.839D+00 Coeff: -0.328D-06-0.494D-07 0.106D-03 0.162D-03 0.152D-03-0.174D-02 Coeff: -0.130D-02-0.176D-02 0.100D-01 0.102D-01-0.192D-01-0.276D-01 Coeff: -0.611D-01 0.253D+00 0.839D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=8.47D-07 DE=-5.28D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.27070754753 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.27070754753 IErMin=16 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D+00 BMatC= 2.60D-13 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-06-0.143D-07 0.439D-04 0.362D-04 0.295D-04-0.269D-03 Coeff-Com: -0.305D-03-0.125D-02 0.165D-02 0.321D-02 0.136D-02-0.218D-02 Coeff-Com: -0.743D-01-0.144D-01 0.277D+00 0.809D+00 Coeff: -0.255D-06-0.143D-07 0.439D-04 0.362D-04 0.295D-04-0.269D-03 Coeff: -0.305D-03-0.125D-02 0.165D-02 0.321D-02 0.136D-02-0.218D-02 Coeff: -0.743D-01-0.144D-01 0.277D+00 0.809D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.18D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: E= -3868.27070754754 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3868.27070754754 IErMin=17 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D+00 BMatC= 4.27D-14 BMatP= 2.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-07 0.255D-08-0.603D-05-0.154D-04-0.136D-04 0.206D-03 Coeff-Com: 0.143D-03 0.489D-05-0.113D-02-0.906D-03 0.237D-02 0.366D-02 Coeff-Com: -0.238D-02-0.450D-01-0.857D-01 0.237D+00 0.892D+00 Coeff: -0.107D-07 0.255D-08-0.603D-05-0.154D-04-0.136D-04 0.206D-03 Coeff: 0.143D-03 0.489D-05-0.113D-02-0.906D-03 0.237D-02 0.366D-02 Coeff: -0.238D-02-0.450D-01-0.857D-01 0.237D+00 0.892D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.44D-09 MaxDP=1.00D-07 DE=-1.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27070755 A.U. after 17 cycles Convg = 0.9440D-08 -V/T = 2.0037 KE= 3.854107505697D+03 PE=-1.166040838428D+04 EE= 2.719248261406D+03 Leave Link 502 at Sat Feb 6 19:50:28 2010, MaxMem= 33554432 cpu: 26.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:50:28 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 19:50:28 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 19:50:34 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83088501D+00 4.96986456D-01 1.56300339D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000809689 0.006462740 0.000679645 2 17 0.001175212 -0.001524655 -0.000414589 3 17 0.001933587 0.000074650 -0.000357665 4 17 -0.003631407 0.000356579 0.002210601 5 6 -0.003695838 -0.001686902 0.006509210 6 6 0.000404590 -0.001666684 -0.007810691 7 1 0.000216451 -0.000668344 -0.000770200 8 17 0.001648973 -0.000047356 -0.000642038 9 1 -0.000542992 -0.001748489 0.000972526 10 17 0.001681734 0.000448461 -0.000376799 ------------------------------------------------------------------- Cartesian Forces: Max 0.007810691 RMS 0.002603510 Leave Link 716 at Sat Feb 6 19:50:34 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 0.008184827 RMS 0.001853963 Search for a local minimum. Step number 37 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18540D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 36 37 DE= -2.95D-04 DEPred=-1.13D-03 R= 2.61D-01 Trust test= 2.61D-01 RLast= 5.44D-01 DXMaxT set to 9.50D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.02353 0.02959 0.03346 0.04004 Eigenvalues --- 0.04832 0.05102 0.05650 0.07128 0.08037 Eigenvalues --- 0.09400 0.10079 0.10546 0.13915 0.16229 Eigenvalues --- 0.16993 0.20495 0.22014 0.24867 0.28072 Eigenvalues --- 0.34657 0.37230 0.44100 0.921331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.83488111D-04 EMin= 7.15326077D-03 Quartic linear search produced a step of -0.37126. Iteration 1 RMS(Cart)= 0.03812271 RMS(Int)= 0.00220811 Iteration 2 RMS(Cart)= 0.00196184 RMS(Int)= 0.00177028 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00177026 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00177026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34848 0.00103 0.00070 0.00940 0.01010 4.35858 R2 4.23461 -0.00190 0.00255 -0.00653 -0.00398 4.23063 R3 4.29598 -0.00426 0.00718 -0.04228 -0.03510 4.26088 R4 3.53574 -0.00270 -0.00407 -0.00347 -0.00766 3.52808 R5 3.63610 -0.00258 0.00329 -0.03709 -0.03404 3.60206 R6 2.64682 0.00818 0.00443 0.01816 0.02308 2.66991 R7 3.49274 0.00084 0.00355 -0.00333 0.00022 3.49296 R8 2.03731 0.00066 -0.00070 0.00149 0.00079 2.03809 R9 2.03434 0.00029 -0.00018 0.00046 0.00028 2.03462 R10 3.51710 -0.00085 -0.00383 0.00636 0.00253 3.51964 A1 1.65023 -0.00040 0.00919 -0.01800 -0.00454 1.64569 A2 1.68168 -0.00034 -0.03124 0.00046 -0.03497 1.64670 A3 1.91060 0.00031 0.05817 -0.00759 0.05099 1.96158 A4 2.63710 0.00307 0.04189 0.00871 0.05416 2.69126 A5 1.65246 0.00007 0.00002 -0.00571 -0.00422 1.64824 A6 1.69340 0.00039 0.01045 -0.00521 0.00850 1.70189 A7 1.95588 0.00083 -0.01653 0.00678 -0.01122 1.94466 A8 1.55129 -0.00121 -0.02311 0.01313 -0.01285 1.53844 A9 2.02081 -0.00160 -0.00371 0.00580 0.00204 2.02285 A10 1.99306 0.00123 0.00280 -0.00568 -0.00268 1.99038 A11 2.08470 -0.00083 -0.01264 -0.00924 -0.02468 2.06003 A12 2.11683 0.00129 0.01322 0.01161 0.02770 2.14452 A13 1.92319 0.00061 -0.00076 0.00640 0.00557 1.92876 A14 1.97539 -0.00090 -0.00167 0.00158 0.00059 1.97598 A15 2.15244 0.00227 -0.00379 0.01342 0.00898 2.16143 A16 2.12015 0.00090 -0.00121 0.00488 0.00348 2.12364 A17 2.05640 0.00071 0.00523 -0.00476 0.00076 2.05716 A18 1.90982 -0.00119 0.00182 -0.01201 -0.01018 1.89964 D1 0.94542 0.00116 -0.02092 0.04175 0.01777 0.96319 D2 -1.31632 0.00061 -0.01894 0.03223 0.01017 -1.30615 D3 2.62984 0.00080 -0.00231 0.01952 0.01752 2.64736 D4 0.36810 0.00025 -0.00032 0.01000 0.00992 0.37803 D5 -0.89869 0.00100 -0.00342 0.04189 0.03869 -0.86000 D6 3.12276 0.00045 -0.00143 0.03237 0.03109 -3.12934 D7 1.60803 -0.00166 -0.12384 0.04874 -0.07198 1.53605 D8 -2.30839 -0.00208 -0.12773 0.04707 -0.07752 -2.38591 D9 -2.70528 0.00098 -0.01255 0.00546 -0.00864 -2.71392 D10 -0.33852 0.00055 -0.01644 0.00378 -0.01418 -0.35270 D11 -0.15764 0.00025 -0.00379 0.02065 0.01532 -0.14231 D12 2.20913 -0.00018 -0.00769 0.01897 0.00978 2.21891 D13 0.09738 -0.00036 0.00221 -0.00386 -0.00141 0.09597 D14 -2.34293 -0.00055 -0.00791 0.01938 0.01170 -2.33123 D15 2.60690 0.00175 0.00126 0.01389 0.01547 2.62237 D16 0.16659 0.00155 -0.00886 0.03713 0.02858 0.19517 Item Value Threshold Converged? Maximum Force 0.008185 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.134228 0.001800 NO RMS Displacement 0.039411 0.001200 NO Predicted change in Energy=-6.438792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:50:34 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 -1.034276 0.352299 -0.184343 2 17 0 -0.747298 -1.470689 1.199173 3 17 0 -3.255268 0.108230 -0.324492 4 17 0 0.962382 0.109587 -1.203361 5 6 0 -1.124960 1.957746 0.764305 6 6 0 -0.959691 2.207294 -0.616479 7 1 0 -0.011316 2.509678 -1.026815 8 17 0 0.299085 2.313240 1.887820 9 1 0 -2.060067 2.111637 1.279167 10 17 0 -2.318163 3.120776 -1.504766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306460 0.000000 3 Cl 2.238753 3.332335 0.000000 4 Cl 2.254762 3.345512 4.308246 0.000000 5 C 1.866981 3.476479 3.023971 3.412389 0.000000 6 C 1.906125 4.107222 3.124261 2.905025 1.412853 7 H 2.531895 4.619526 4.096759 2.596092 2.180125 8 Cl 3.149128 3.985884 4.731788 3.853758 1.848396 9 H 2.507864 3.816127 2.830878 4.393899 1.078513 10 Cl 3.325109 5.555219 3.368479 4.463191 2.815147 6 7 8 9 10 6 C 0.000000 7 H 1.076673 0.000000 8 Cl 2.804863 2.937693 0.000000 9 H 2.193958 3.110204 2.444729 0.000000 10 Cl 1.862511 2.433807 4.360245 2.972416 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7290954 0.5867872 0.4844735 Leave Link 202 at Sat Feb 6 19:50:34 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1220.8378149691 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:50:34 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:34 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 19:50:34 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= -3868.48458058406 Leave Link 401 at Sat Feb 6 19:50:36 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.26993420546 DIIS: error= 4.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26993420546 IErMin= 1 ErrMin= 4.11D-03 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 GapD= 0.096 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.74D-04 MaxDP=9.80D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27052779304 Delta-E= -0.000593587572 Rises=F Damp=T DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27052779304 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 7.81D-04 BMatP= 3.03D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: -0.960D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.941D+00 0.194D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.05D-04 MaxDP=6.44D-03 DE=-5.94D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27012253907 Delta-E= 0.000405253966 Rises=F Damp=F DIIS: error= 7.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27052779304 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 7.21D-03 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 7.81D-04 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.855D+00 0.170D+01 0.154D+00 Coeff-En: 0.000D+00 0.700D+00 0.300D+00 Coeff: -0.901D-01 0.805D+00 0.285D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.51D-04 MaxDP=1.06D-02 DE= 4.05D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.26907135505 Delta-E= 0.001051184017 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.27052779304 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.93D-03 BMatP= 7.81D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.598D+00 0.402D+00 Coeff: 0.000D+00 0.000D+00 0.598D+00 0.402D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=5.78D-03 DE= 1.05D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27115702745 Delta-E= -0.002085672402 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27115702745 IErMin= 5 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 7.81D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: 0.410D-01-0.835D-01 0.366D+00 0.207D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.101D+00 0.000D+00 0.899D+00 Coeff: 0.405D-01-0.824D-01 0.362D+00 0.205D+00 0.475D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=9.00D-04 DE=-2.09D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27120272146 Delta-E= -0.000045694003 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27120272146 IErMin= 6 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 8.94D-07 BMatP= 7.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.672D-01-0.134D+00 0.116D+00 0.718D-01 0.226D+00 0.653D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.671D-01-0.134D+00 0.116D+00 0.717D-01 0.226D+00 0.654D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.18D-06 MaxDP=1.57D-04 DE=-4.57D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27120343847 Delta-E= -0.000000717011 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27120343847 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 8.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01-0.333D-01-0.373D-03 0.360D-02 0.237D-01 0.266D+00 Coeff-Com: 0.724D+00 Coeff: 0.168D-01-0.333D-01-0.373D-03 0.360D-02 0.237D-01 0.266D+00 Coeff: 0.724D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=7.14D-05 DE=-7.17D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27120351172 Delta-E= -0.000000073250 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27120351172 IErMin= 8 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 7.77D-09 BMatP= 2.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.127D-01-0.187D-01-0.111D-01-0.315D-01-0.261D-01 Coeff-Com: 0.207D+00 0.874D+00 Coeff: -0.635D-02 0.127D-01-0.187D-01-0.111D-01-0.315D-01-0.261D-01 Coeff: 0.207D+00 0.874D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=6.31D-05 DE=-7.32D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27120355094 Delta-E= -0.000000039220 Rises=F Damp=F DIIS: error= 7.36D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27120355094 IErMin= 9 ErrMin= 7.36D-06 ErrMax= 7.36D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 7.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.210D-01-0.102D-01-0.754D-02-0.291D-01-0.143D+00 Coeff-Com: -0.252D+00 0.464D+00 0.967D+00 Coeff: -0.106D-01 0.210D-01-0.102D-01-0.754D-02-0.291D-01-0.143D+00 Coeff: -0.252D+00 0.464D+00 0.967D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=7.18D-05 DE=-3.92D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27120357309 Delta-E= -0.000000022152 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27120357309 IErMin=10 ErrMin= 4.56D-06 ErrMax= 4.56D-06 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.477D-02 0.293D-02 0.133D-02-0.203D-02-0.682D-01 Coeff-Com: -0.227D+00-0.753D-01 0.578D+00 0.788D+00 Coeff: -0.241D-02 0.477D-02 0.293D-02 0.133D-02-0.203D-02-0.682D-01 Coeff: -0.227D+00-0.753D-01 0.578D+00 0.788D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=4.01D-05 DE=-2.22D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27120357877 Delta-E= -0.000000005677 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27120357877 IErMin=11 ErrMin= 9.58D-07 ErrMax= 9.58D-07 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-03-0.427D-03 0.223D-02 0.140D-02 0.245D-02-0.708D-02 Coeff-Com: -0.446D-01-0.951D-01 0.741D-01 0.298D+00 0.768D+00 Coeff: 0.208D-03-0.427D-03 0.223D-02 0.140D-02 0.245D-02-0.708D-02 Coeff: -0.446D-01-0.951D-01 0.741D-01 0.298D+00 0.768D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=9.90D-06 DE=-5.68D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27120357910 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27120357910 IErMin=11 ErrMin= 9.58D-07 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 8.33D-11 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.158D-02 0.933D-03 0.647D-03 0.242D-02 0.135D-01 Coeff-Com: 0.312D-01-0.478D-01-0.103D+00-0.117D-01 0.498D+00 0.617D+00 Coeff: 0.794D-03-0.158D-02 0.933D-03 0.647D-03 0.242D-02 0.135D-01 Coeff: 0.312D-01-0.478D-01-0.103D+00-0.117D-01 0.498D+00 0.617D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=3.81D-06 DE=-3.37D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27120357922 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.27120357922 IErMin=13 ErrMin= 4.03D-07 ErrMax= 4.03D-07 EMaxC= 1.00D-01 BMatC= 9.29D-12 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.410D-03-0.269D-04-0.208D-04 0.466D-03 0.669D-02 Coeff-Com: 0.213D-01-0.421D-02-0.569D-01-0.572D-01 0.100D+00 0.259D+00 Coeff-Com: 0.731D+00 Coeff: 0.206D-03-0.410D-03-0.269D-04-0.208D-04 0.466D-03 0.669D-02 Coeff: 0.213D-01-0.421D-02-0.569D-01-0.572D-01 0.100D+00 0.259D+00 Coeff: 0.731D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=8.84D-07 DE=-1.12D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27120357920 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 4.95D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.27120357922 IErMin=14 ErrMin= 4.95D-08 ErrMax= 4.95D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 9.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-04-0.688D-04-0.779D-04-0.571D-04 0.344D-04 0.192D-02 Coeff-Com: 0.672D-02 0.365D-02-0.160D-01-0.266D-01-0.110D-01 0.478D-01 Coeff-Com: 0.384D+00 0.610D+00 Coeff: 0.347D-04-0.688D-04-0.779D-04-0.571D-04 0.344D-04 0.192D-02 Coeff: 0.672D-02 0.365D-02-0.160D-01-0.266D-01-0.110D-01 0.478D-01 Coeff: 0.384D+00 0.610D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.56D-07 DE= 1.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27120357921 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -3868.27120357922 IErMin=14 ErrMin= 4.95D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 7.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.659D-04-0.133D-04-0.244D-05-0.909D-04-0.109D-02 Coeff-Com: -0.340D-02 0.205D-02 0.893D-02 0.773D-02-0.253D-01-0.525D-01 Coeff-Com: -0.977D-01 0.138D+00 0.102D+01 Coeff: -0.331D-04 0.659D-04-0.133D-04-0.244D-05-0.909D-04-0.109D-02 Coeff: -0.340D-02 0.205D-02 0.893D-02 0.773D-02-0.253D-01-0.525D-01 Coeff: -0.977D-01 0.138D+00 0.102D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.46D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.27120357922 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3868.27120357922 IErMin=16 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 4.64D-14 BMatP= 2.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04 0.259D-04 0.488D-05 0.343D-05-0.313D-04-0.542D-03 Coeff-Com: -0.171D-02 0.261D-04 0.450D-02 0.532D-02-0.566D-02-0.191D-01 Coeff-Com: -0.810D-01-0.290D-01 0.256D+00 0.871D+00 Coeff: -0.130D-04 0.259D-04 0.488D-05 0.343D-05-0.313D-04-0.542D-03 Coeff: -0.171D-02 0.261D-04 0.450D-02 0.532D-02-0.566D-02-0.191D-01 Coeff: -0.810D-01-0.290D-01 0.256D+00 0.871D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=1.21D-07 DE=-1.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27120358 A.U. after 16 cycles Convg = 0.5956D-08 -V/T = 2.0037 KE= 3.854115593806D+03 PE=-1.166451555184D+04 EE= 2.721290939489D+03 Leave Link 502 at Sat Feb 6 19:51:00 2010, MaxMem= 33554432 cpu: 24.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:51:00 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 19:51:01 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 19:51:06 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.85149724D+00 4.92772986D-01 2.42705238D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000117621 0.000805074 0.001867459 2 17 0.000504266 -0.000467390 0.000401251 3 17 0.001058237 0.000582854 -0.000578410 4 17 -0.000063779 -0.000435091 -0.000485600 5 6 0.000748120 -0.000398085 -0.001198180 6 6 -0.004084499 0.001071433 -0.000862009 7 1 0.000070012 -0.000139355 0.000808243 8 17 0.001191224 -0.000701337 0.001065200 9 1 -0.000262021 -0.000052802 -0.000762786 10 17 0.000956060 -0.000265301 -0.000255167 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084499 RMS 0.001051354 Leave Link 716 at Sat Feb 6 19:51:06 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 0.001776268 RMS 0.000790270 Search for a local minimum. Step number 38 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79027D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 35 36 37 38 DE= -4.96D-04 DEPred=-6.44D-04 R= 7.70D-01 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.5981D+00 5.0343D-01 Trust test= 7.70D-01 RLast= 1.68D-01 DXMaxT set to 9.50D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.02336 0.02937 0.03333 0.04084 Eigenvalues --- 0.04861 0.05184 0.05985 0.07062 0.08045 Eigenvalues --- 0.09580 0.10165 0.11095 0.15319 0.15979 Eigenvalues --- 0.17220 0.20536 0.22299 0.25351 0.28384 Eigenvalues --- 0.35463 0.37337 0.44186 0.882561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.64848817D-05 EMin= 6.08789883D-03 Quartic linear search produced a step of -0.12825. Iteration 1 RMS(Cart)= 0.00506128 RMS(Int)= 0.00009927 Iteration 2 RMS(Cart)= 0.00002798 RMS(Int)= 0.00009692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35858 0.00067 -0.00129 0.00282 0.00153 4.36011 R2 4.23063 -0.00108 0.00051 -0.00276 -0.00225 4.22838 R3 4.26088 0.00021 0.00450 0.00002 0.00452 4.26540 R4 3.52808 -0.00155 0.00098 -0.00193 -0.00098 3.52710 R5 3.60206 0.00063 0.00437 0.00299 0.00735 3.60940 R6 2.66991 -0.00001 -0.00296 -0.00389 -0.00680 2.66311 R7 3.49296 0.00143 -0.00003 0.00050 0.00047 3.49343 R8 2.03809 -0.00014 -0.00010 0.00003 -0.00007 2.03802 R9 2.03462 -0.00029 -0.00004 0.00034 0.00030 2.03492 R10 3.51964 -0.00071 -0.00033 -0.00322 -0.00354 3.51610 A1 1.64569 0.00099 0.00058 0.00258 0.00330 1.64899 A2 1.64670 -0.00046 0.00449 -0.00443 -0.00021 1.64649 A3 1.96158 -0.00012 -0.00654 0.01157 0.00512 1.96670 A4 2.69126 0.00024 -0.00695 0.00923 0.00240 2.69366 A5 1.64824 0.00042 0.00054 0.00194 0.00254 1.65078 A6 1.70189 -0.00114 -0.00109 -0.00124 -0.00219 1.69970 A7 1.94466 0.00044 0.00144 -0.00194 -0.00058 1.94408 A8 1.53844 0.00099 0.00165 -0.00130 0.00016 1.53859 A9 2.02285 -0.00133 -0.00026 -0.00550 -0.00574 2.01711 A10 1.99038 0.00004 0.00034 -0.00372 -0.00341 1.98698 A11 2.06003 0.00103 0.00316 0.00379 0.00681 2.06684 A12 2.14452 -0.00134 -0.00355 -0.00283 -0.00620 2.13832 A13 1.92876 0.00057 -0.00071 0.00307 0.00233 1.93109 A14 1.97598 -0.00073 -0.00008 -0.00424 -0.00433 1.97165 A15 2.16143 0.00122 -0.00115 0.00373 0.00257 2.16400 A16 2.12364 -0.00130 -0.00045 -0.00710 -0.00756 2.11608 A17 2.05716 0.00178 -0.00010 0.00889 0.00880 2.06596 A18 1.89964 -0.00030 0.00131 -0.00071 0.00060 1.90025 D1 0.96319 -0.00088 -0.00228 -0.00765 -0.01011 0.95307 D2 -1.30615 -0.00045 -0.00130 -0.00302 -0.00454 -1.31068 D3 2.64736 0.00037 -0.00225 -0.00258 -0.00477 2.64259 D4 0.37803 0.00079 -0.00127 0.00205 0.00080 0.37883 D5 -0.86000 -0.00050 -0.00496 -0.00724 -0.01218 -0.87218 D6 -3.12934 -0.00007 -0.00399 -0.00262 -0.00660 -3.13594 D7 1.53605 0.00020 0.00923 -0.01777 -0.00836 1.52769 D8 -2.38591 0.00022 0.00994 -0.02011 -0.00999 -2.39590 D9 -2.71392 0.00033 0.00111 -0.00320 -0.00216 -2.71608 D10 -0.35270 0.00035 0.00182 -0.00554 -0.00380 -0.35650 D11 -0.14231 -0.00085 -0.00197 -0.00660 -0.00866 -0.15097 D12 2.21891 -0.00084 -0.00125 -0.00894 -0.01029 2.20862 D13 0.09597 -0.00052 0.00018 -0.00247 -0.00231 0.09367 D14 -2.33123 -0.00072 -0.00150 -0.00411 -0.00561 -2.33684 D15 2.62237 0.00020 -0.00198 0.00616 0.00417 2.62654 D16 0.19517 0.00000 -0.00367 0.00452 0.00087 0.19604 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.015228 0.001800 NO RMS Displacement 0.005059 0.001200 NO Predicted change in Energy=-5.441405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:06 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 -1.034984 0.352169 -0.179309 2 17 0 -0.742301 -1.472689 1.201894 3 17 0 -3.254356 0.107266 -0.324561 4 17 0 0.959586 0.109527 -1.207687 5 6 0 -1.123820 1.961004 0.762731 6 6 0 -0.963978 2.210463 -0.615028 7 1 0 -0.013128 2.510672 -1.021634 8 17 0 0.300183 2.305181 1.890227 9 1 0 -2.060273 2.115161 1.274984 10 17 0 -2.316502 3.121043 -1.511407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307269 0.000000 3 Cl 2.237563 3.337176 0.000000 4 Cl 2.257154 3.347522 4.305488 0.000000 5 C 1.866462 3.482624 3.026175 3.413371 0.000000 6 C 1.910013 4.112900 3.123082 2.909515 1.409255 7 H 2.532358 4.619841 4.094855 2.597361 2.172495 8 Cl 3.143231 3.979054 4.729785 3.853931 1.848645 9 H 2.504860 3.822964 2.831258 4.393833 1.078476 10 Cl 3.329179 5.562596 3.372095 4.460294 2.817780 6 7 8 9 10 6 C 0.000000 7 H 1.076834 0.000000 8 Cl 2.807735 2.935869 0.000000 9 H 2.187027 3.101884 2.446708 0.000000 10 Cl 1.860637 2.432686 4.368498 2.973453 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7297407 0.5856433 0.4842681 Leave Link 202 at Sat Feb 6 19:51:06 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1220.5407944944 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 19:51:06 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:07 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 19:51:07 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. Leave Link 401 at Sat Feb 6 19:51:07 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27121385386 DIIS: error= 6.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27121385386 IErMin= 1 ErrMin= 6.15D-04 ErrMax= 6.15D-04 EMaxC= 1.00D-01 BMatC= 7.66D-05 BMatP= 7.66D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=3.07D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27125570523 Delta-E= -0.000041851375 Rises=F Damp=F DIIS: error= 8.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27125570523 IErMin= 1 ErrMin= 6.15D-04 ErrMax= 8.12D-04 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 7.66D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.12D-03 Coeff-Com: 0.280D+00 0.720D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.278D+00 0.722D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.98D-03 DE=-4.19D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27103633865 Delta-E= 0.000219366583 Rises=F Damp=F DIIS: error= 3.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27125570523 IErMin= 1 ErrMin= 6.15D-04 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 4.38D-04 BMatP= 2.71D-05 IDIUse=3 WtCom= 1.47D-01 WtEn= 8.53D-01 Coeff-Com: 0.800D-02 0.798D+00 0.194D+00 Coeff-En: 0.000D+00 0.851D+00 0.149D+00 Coeff: 0.118D-02 0.843D+00 0.156D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.23D-05 MaxDP=1.52D-03 DE= 2.19D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27125286170 Delta-E= -0.000216523046 Rises=F Damp=F DIIS: error= 9.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -3868.27125570523 IErMin= 1 ErrMin= 6.15D-04 ErrMax= 9.05D-04 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 2.71D-05 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.753D-02 0.524D+00-0.689D-02 0.490D+00 Coeff-En: 0.000D+00 0.525D+00 0.000D+00 0.475D+00 Coeff: -0.188D-02 0.525D+00-0.172D-02 0.479D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.93D-05 MaxDP=1.09D-03 DE=-2.17D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27127243624 Delta-E= -0.000019574547 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27127243624 IErMin= 5 ErrMin= 4.74D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 2.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.152D-01-0.462D-02 0.780D-01 0.913D+00 Coeff: -0.198D-02 0.152D-01-0.462D-02 0.780D-01 0.913D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=1.40D-04 DE=-1.96D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27127260078 Delta-E= -0.000000164540 Rises=F Damp=F DIIS: error= 9.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27127260078 IErMin= 6 ErrMin= 9.94D-06 ErrMax= 9.94D-06 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03-0.671D-01-0.230D-02-0.293D-01 0.502D+00 0.597D+00 Coeff: -0.156D-03-0.671D-01-0.230D-02-0.293D-01 0.502D+00 0.597D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=3.84D-05 DE=-1.65D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27127264891 Delta-E= -0.000000048130 Rises=F Damp=F DIIS: error= 8.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27127264891 IErMin= 7 ErrMin= 8.34D-06 ErrMax= 8.34D-06 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-03-0.432D-01-0.152D-02-0.377D-01 0.395D-01 0.285D+00 Coeff-Com: 0.757D+00 Coeff: 0.540D-03-0.432D-01-0.152D-02-0.377D-01 0.395D-01 0.285D+00 Coeff: 0.757D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=2.97D-05 DE=-4.81D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27127266724 Delta-E= -0.000000018325 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27127266724 IErMin= 8 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.507D-02 0.283D-03-0.133D-01-0.109D+00-0.671D-03 Coeff-Com: 0.403D+00 0.725D+00 Coeff: 0.304D-03-0.507D-02 0.283D-03-0.133D-01-0.109D+00-0.671D-03 Coeff: 0.403D+00 0.725D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.16D-05 DE=-1.83D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27127267404 Delta-E= -0.000000006798 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27127267404 IErMin= 9 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.124D-01 0.138D-02 0.698D-02-0.468D-01-0.848D-01 Coeff-Com: -0.148D+00 0.190D+00 0.107D+01 Coeff: -0.121D-03 0.124D-01 0.138D-02 0.698D-02-0.468D-01-0.848D-01 Coeff: -0.148D+00 0.190D+00 0.107D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.07D-05 DE=-6.80D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27127267717 Delta-E= -0.000000003136 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27127267717 IErMin=10 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.389D-02-0.198D-03 0.572D-02 0.198D-01-0.175D-01 Coeff-Com: -0.155D+00-0.156D+00 0.296D+00 0.100D+01 Coeff: -0.101D-03 0.389D-02-0.198D-03 0.572D-02 0.198D-01-0.175D-01 Coeff: -0.155D+00-0.156D+00 0.296D+00 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=1.19D-05 DE=-3.14D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27127267784 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27127267784 IErMin=11 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 8.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-04-0.102D-02-0.670D-03 0.157D-02 0.224D-01 0.112D-01 Coeff-Com: -0.327D-01-0.127D+00-0.132D+00 0.513D+00 0.745D+00 Coeff: -0.235D-04-0.102D-02-0.670D-03 0.157D-02 0.224D-01 0.112D-01 Coeff: -0.327D-01-0.127D+00-0.132D+00 0.513D+00 0.745D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=4.63D-06 DE=-6.64D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27127267799 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27127267799 IErMin=12 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 8.74D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-05-0.138D-02-0.204D-03-0.431D-03 0.814D-02 0.839D-02 Coeff-Com: 0.142D-01-0.341D-01-0.128D+00 0.605D-01 0.360D+00 0.712D+00 Coeff: 0.656D-05-0.138D-02-0.204D-03-0.431D-03 0.814D-02 0.839D-02 Coeff: 0.142D-01-0.341D-01-0.128D+00 0.605D-01 0.360D+00 0.712D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=1.61D-06 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27127267801 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.27127267801 IErMin=13 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 8.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-05-0.371D-03 0.111D-03-0.529D-03-0.994D-03 0.135D-02 Coeff-Com: 0.971D-02 0.107D-01-0.216D-01-0.598D-01 0.183D-02 0.212D+00 Coeff-Com: 0.848D+00 Coeff: 0.667D-05-0.371D-03 0.111D-03-0.529D-03-0.994D-03 0.135D-02 Coeff: 0.971D-02 0.107D-01-0.216D-01-0.598D-01 0.183D-02 0.212D+00 Coeff: 0.848D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=4.97D-07 DE=-1.91D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27127267801 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.27127267801 IErMin=14 ErrMin= 7.84D-08 ErrMax= 7.84D-08 EMaxC= 1.00D-01 BMatC= 3.54D-13 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-05 0.125D-03 0.753D-04-0.134D-03-0.218D-02-0.902D-03 Coeff-Com: 0.993D-03 0.126D-01 0.170D-01-0.428D-01-0.762D-01-0.609D-01 Coeff-Com: 0.402D+00 0.751D+00 Coeff: 0.192D-05 0.125D-03 0.753D-04-0.134D-03-0.218D-02-0.902D-03 Coeff: 0.993D-03 0.126D-01 0.170D-01-0.428D-01-0.762D-01-0.609D-01 Coeff: 0.402D+00 0.751D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=2.88D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27127267801 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.97D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.27127267801 IErMin=15 ErrMin= 5.97D-08 ErrMax= 5.97D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 3.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.170D-03-0.126D-04 0.103D-03-0.715D-03-0.754D-03 Coeff-Com: -0.227D-02 0.285D-02 0.133D-01-0.338D-02-0.321D-01-0.778D-01 Coeff-Com: -0.498D-01 0.295D+00 0.856D+00 Coeff: -0.128D-05 0.170D-03-0.126D-04 0.103D-03-0.715D-03-0.754D-03 Coeff: -0.227D-02 0.285D-02 0.133D-01-0.338D-02-0.321D-01-0.778D-01 Coeff: -0.498D-01 0.295D+00 0.856D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.58D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -3868.27127267801 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -3868.27127267801 IErMin=16 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 1.59D-14 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.18D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.246D-07-0.633D-04-0.185D-04 0.587D-03 0.297D-03 0.284D-03 Coeff-Com: -0.298D-02-0.545D-02 0.841D-02 0.189D-01 0.238D-01-0.654D-01 Coeff-Com: -0.212D+00-0.112D+00 0.135D+01 Coeff: -0.246D-07-0.633D-04-0.185D-04 0.587D-03 0.297D-03 0.284D-03 Coeff: -0.298D-02-0.545D-02 0.841D-02 0.189D-01 0.238D-01-0.654D-01 Coeff: -0.212D+00-0.112D+00 0.135D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=1.10D-07 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27127268 A.U. after 16 cycles Convg = 0.6668D-08 -V/T = 2.0037 KE= 3.854120636877D+03 PE=-1.166392777596D+04 EE= 2.720995071914D+03 Leave Link 502 at Sat Feb 6 19:51:33 2010, MaxMem= 33554432 cpu: 25.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:51:33 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:51:33 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:51:38 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.84368470D+00 5.07988703D-01 3.08961758D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000311982 0.001015646 0.000877191 2 17 0.000369675 -0.000223273 0.000229756 3 17 0.000880754 0.000521062 -0.000352816 4 17 -0.000392633 -0.000317227 -0.000155804 5 6 -0.001158591 -0.000942754 0.001010651 6 6 -0.001510617 0.000939245 -0.002424441 7 1 -0.000085518 -0.000316432 0.000171655 8 17 0.001013045 -0.000293476 0.000670364 9 1 -0.000141602 -0.000074047 -0.000136104 10 17 0.000713505 -0.000308746 0.000109548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424441 RMS 0.000779790 Leave Link 716 at Sat Feb 6 19:51:38 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 0.002038400 RMS 0.000577645 Search for a local minimum. Step number 39 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57765D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 DE= -6.91D-05 DEPred=-5.44D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.5981D+00 1.0624D-01 Trust test= 1.27D+00 RLast= 3.54D-02 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00707 0.02380 0.02887 0.03381 0.04144 Eigenvalues --- 0.04693 0.05213 0.06040 0.06998 0.08050 Eigenvalues --- 0.09680 0.10086 0.11050 0.13510 0.15348 Eigenvalues --- 0.17256 0.20643 0.22039 0.25599 0.26194 Eigenvalues --- 0.31329 0.37290 0.43961 0.822911000.00000 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: 39 38 RFO step: Lambda=-2.40290407D-05. DIIS coeffs: 1.37100 -0.37100 Iteration 1 RMS(Cart)= 0.00539716 RMS(Int)= 0.00001610 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36011 0.00036 0.00057 0.00315 0.00372 4.36383 R2 4.22838 -0.00091 -0.00083 -0.00276 -0.00359 4.22479 R3 4.26540 -0.00024 0.00168 -0.00625 -0.00457 4.26083 R4 3.52710 -0.00106 -0.00036 -0.00383 -0.00421 3.52289 R5 3.60940 -0.00004 0.00273 -0.00321 -0.00048 3.60892 R6 2.66311 0.00204 -0.00252 0.00264 0.00013 2.66323 R7 3.49343 0.00113 0.00017 0.00024 0.00042 3.49385 R8 2.03802 0.00005 -0.00003 0.00036 0.00033 2.03835 R9 2.03492 -0.00023 0.00011 -0.00008 0.00004 2.03496 R10 3.51610 -0.00072 -0.00131 -0.00144 -0.00276 3.51334 A1 1.64899 0.00072 0.00123 0.00132 0.00254 1.65153 A2 1.64649 -0.00025 -0.00008 0.00213 0.00206 1.64855 A3 1.96670 -0.00049 0.00190 -0.00497 -0.00307 1.96364 A4 2.69366 0.00027 0.00089 -0.00154 -0.00066 2.69300 A5 1.65078 -0.00027 0.00094 0.00007 0.00101 1.65179 A6 1.69970 -0.00078 -0.00081 -0.00415 -0.00497 1.69474 A7 1.94408 0.00087 -0.00022 0.00531 0.00510 1.94918 A8 1.53859 0.00047 0.00006 0.00471 0.00476 1.54336 A9 2.01711 -0.00084 -0.00213 -0.00096 -0.00310 2.01402 A10 1.98698 0.00037 -0.00126 -0.00061 -0.00188 1.98510 A11 2.06684 0.00035 0.00253 -0.00127 0.00127 2.06811 A12 2.13832 -0.00033 -0.00230 0.00054 -0.00177 2.13656 A13 1.93109 0.00023 0.00086 0.00168 0.00253 1.93363 A14 1.97165 -0.00046 -0.00161 -0.00156 -0.00317 1.96848 A15 2.16400 0.00078 0.00095 0.00486 0.00580 2.16980 A16 2.11608 -0.00014 -0.00280 -0.00077 -0.00358 2.11250 A17 2.06596 0.00061 0.00326 0.00168 0.00494 2.07089 A18 1.90025 -0.00020 0.00022 -0.00217 -0.00193 1.89831 D1 0.95307 -0.00030 -0.00375 0.00676 0.00301 0.95609 D2 -1.31068 -0.00019 -0.00168 0.00582 0.00414 -1.30655 D3 2.64259 0.00031 -0.00177 0.00758 0.00581 2.64840 D4 0.37883 0.00042 0.00030 0.00664 0.00694 0.38577 D5 -0.87218 -0.00021 -0.00452 0.00392 -0.00059 -0.87277 D6 -3.13594 -0.00010 -0.00245 0.00298 0.00053 -3.13541 D7 1.52769 -0.00002 -0.00310 0.01237 0.00927 1.53697 D8 -2.39590 0.00000 -0.00371 0.01262 0.00891 -2.38700 D9 -2.71608 0.00032 -0.00080 0.00400 0.00320 -2.71288 D10 -0.35650 0.00034 -0.00141 0.00425 0.00284 -0.35366 D11 -0.15097 -0.00047 -0.00321 -0.00210 -0.00531 -0.15628 D12 2.20862 -0.00045 -0.00382 -0.00185 -0.00567 2.20294 D13 0.09367 -0.00018 -0.00086 0.00103 0.00016 0.09383 D14 -2.33684 -0.00055 -0.00208 0.00376 0.00169 -2.33515 D15 2.62654 0.00039 0.00155 0.00334 0.00488 2.63142 D16 0.19604 0.00002 0.00032 0.00607 0.00640 0.20244 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.017361 0.001800 NO RMS Displacement 0.005394 0.001200 NO Predicted change in Energy=-2.516063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.032297 0.353499 -0.177536 2 17 0 -0.741439 -1.468720 1.210808 3 17 0 -3.249068 0.109135 -0.333748 4 17 0 0.956180 0.105377 -1.211086 5 6 0 -1.123617 1.960236 0.763436 6 6 0 -0.968207 2.211474 -0.614575 7 1 0 -0.017053 2.511882 -1.020373 8 17 0 0.302926 2.302244 1.888739 9 1 0 -2.060489 2.110317 1.276496 10 17 0 -2.316508 3.124353 -1.511950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309238 0.000000 3 Cl 2.235663 3.341180 0.000000 4 Cl 2.254735 3.350412 4.295794 0.000000 5 C 1.864235 3.479072 3.024555 3.415377 0.000000 6 C 1.909759 4.114276 3.114645 2.914573 1.409322 7 H 2.529766 4.620400 4.085409 2.602849 2.170432 8 Cl 3.138458 3.971204 4.729253 3.855111 1.848865 9 H 2.501560 3.814933 2.830253 4.394104 1.078650 10 Cl 3.332790 5.566918 3.368882 4.462648 2.820557 6 7 8 9 10 6 C 0.000000 7 H 1.076853 0.000000 8 Cl 2.809021 2.934156 0.000000 9 H 2.186199 3.100403 2.448961 0.000000 10 Cl 1.859179 2.429869 4.370582 2.978128 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7311636 0.5850654 0.4843510 Leave Link 202 at Sat Feb 6 19:51:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1220.8405651481 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 19:51:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:39 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 19:51:39 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. Leave Link 401 at Sat Feb 6 19:51:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27127336045 DIIS: error= 4.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27127336045 IErMin= 1 ErrMin= 4.39D-04 ErrMax= 4.39D-04 EMaxC= 1.00D-01 BMatC= 5.83D-05 BMatP= 5.83D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=2.01D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27130319224 Delta-E= -0.000029831794 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27130319224 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 5.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: 0.385D-01 0.961D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.385D-01 0.962D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=1.10D-03 DE=-2.98D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27127197078 Delta-E= 0.000031221462 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27130319224 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 6.16D-05 BMatP= 2.45D-06 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: -0.246D-02 0.843D+00 0.159D+00 Coeff-En: 0.000D+00 0.892D+00 0.108D+00 Coeff: -0.541D-03 0.881D+00 0.120D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=6.34D-04 DE= 3.12D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27130378277 Delta-E= -0.000031811996 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27130378277 IErMin= 4 ErrMin= 2.26D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 2.45D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.567D-02 0.495D+00-0.471D-02 0.515D+00 Coeff-En: 0.000D+00 0.436D+00 0.000D+00 0.564D+00 Coeff: -0.566D-02 0.495D+00-0.470D-02 0.515D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.44D-04 DE=-3.18D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27130549168 Delta-E= -0.000001708908 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27130549168 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.325D-01-0.986D-02 0.140D+00 0.838D+00 Coeff: -0.154D-02 0.325D-01-0.986D-02 0.140D+00 0.838D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=4.53D-05 DE=-1.71D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27130555395 Delta-E= -0.000000062268 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27130555395 IErMin= 6 ErrMin= 8.38D-06 ErrMax= 8.38D-06 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-05-0.418D-01-0.963D-02 0.662D-02 0.290D+00 0.755D+00 Coeff: 0.201D-05-0.418D-01-0.963D-02 0.662D-02 0.290D+00 0.755D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=3.01D-05 DE=-6.23D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27130557414 Delta-E= -0.000000020193 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27130557414 IErMin= 7 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.385D-01-0.564D-02-0.364D-01-0.939D-01 0.493D+00 Coeff-Com: 0.681D+00 Coeff: 0.519D-03-0.385D-01-0.564D-02-0.364D-01-0.939D-01 0.493D+00 Coeff: 0.681D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.51D-05 DE=-2.02D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27130558546 Delta-E= -0.000000011320 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27130558546 IErMin= 8 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03 0.156D-02 0.359D-02-0.171D-01-0.137D+00-0.679D-01 Coeff-Com: 0.248D+00 0.969D+00 Coeff: 0.173D-03 0.156D-02 0.359D-02-0.171D-01-0.137D+00-0.679D-01 Coeff: 0.248D+00 0.969D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=2.27D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27130559006 Delta-E= -0.000000004597 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27130559006 IErMin= 9 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04 0.143D-01 0.439D-02 0.264D-02-0.463D-01-0.195D+00 Coeff-Com: -0.934D-01 0.519D+00 0.795D+00 Coeff: -0.890D-04 0.143D-01 0.439D-02 0.264D-02-0.463D-01-0.195D+00 Coeff: -0.934D-01 0.519D+00 0.795D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=1.33D-05 DE=-4.60D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27130559125 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27130559125 IErMin=10 ErrMin= 7.44D-07 ErrMax= 7.44D-07 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.162D-02-0.104D-02 0.539D-02 0.165D-01-0.187D-01 Coeff-Com: -0.647D-01-0.947D-01 0.114D+00 0.104D+01 Coeff: -0.357D-04 0.162D-02-0.104D-02 0.539D-02 0.165D-01-0.187D-01 Coeff: -0.647D-01-0.947D-01 0.114D+00 0.104D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=5.66D-06 DE=-1.19D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27130559148 Delta-E= -0.000000000224 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27130559148 IErMin=11 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 6.77D-12 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-05-0.236D-02-0.155D-02 0.235D-02 0.172D-01 0.326D-01 Coeff-Com: -0.801D-02-0.160D+00-0.115D+00 0.538D+00 0.697D+00 Coeff: 0.341D-05-0.236D-02-0.155D-02 0.235D-02 0.172D-01 0.326D-01 Coeff: -0.801D-02-0.160D+00-0.115D+00 0.538D+00 0.697D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.86D-06 DE=-2.24D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27130559148 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27130559148 IErMin=11 ErrMin= 2.12D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 6.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-04-0.168D-02-0.368D-03-0.260D-03 0.547D-02 0.213D-01 Coeff-Com: 0.126D-01-0.614D-01-0.857D-01 0.216D-01 0.351D+00 0.738D+00 Coeff: 0.104D-04-0.168D-02-0.368D-03-0.260D-03 0.547D-02 0.213D-01 Coeff: 0.126D-01-0.614D-01-0.857D-01 0.216D-01 0.351D+00 0.738D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=8.13D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27130559150 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.27130559150 IErMin=13 ErrMin= 7.26D-08 ErrMax= 7.26D-08 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 4.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-05-0.141D-03 0.255D-03-0.697D-03-0.155D-02 0.116D-02 Coeff-Com: 0.578D-02 0.110D-01-0.537D-02-0.105D+00-0.341D-01 0.278D+00 Coeff-Com: 0.851D+00 Coeff: 0.412D-05-0.141D-03 0.255D-03-0.697D-03-0.155D-02 0.116D-02 Coeff: 0.578D-02 0.110D-01-0.537D-02-0.105D+00-0.341D-01 0.278D+00 Coeff: 0.851D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=4.03D-07 DE=-1.73D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27130559150 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.27130559150 IErMin=14 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 3.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-06 0.292D-03 0.121D-03-0.159D-03-0.196D-02-0.389D-02 Coeff-Com: -0.381D-03 0.176D-01 0.160D-01-0.450D-01-0.837D-01-0.216D-01 Coeff-Com: 0.272D+00 0.851D+00 Coeff: -0.551D-06 0.292D-03 0.121D-03-0.159D-03-0.196D-02-0.389D-02 Coeff: -0.381D-03 0.176D-01 0.160D-01-0.450D-01-0.837D-01-0.216D-01 Coeff: 0.272D+00 0.851D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.66D-07 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27130559151 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.27130559151 IErMin=15 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 1.54D-14 BMatP= 2.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.148D-03-0.249D-04 0.141D-03-0.325D-03-0.177D-02 Coeff-Com: -0.169D-02 0.357D-02 0.742D-02 0.991D-02-0.250D-01-0.715D-01 Coeff-Com: -0.107D+00 0.360D+00 0.826D+00 Coeff: -0.118D-05 0.148D-03-0.249D-04 0.141D-03-0.325D-03-0.177D-02 Coeff: -0.169D-02 0.357D-02 0.742D-02 0.991D-02-0.250D-01-0.715D-01 Coeff: -0.107D+00 0.360D+00 0.826D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=1.04D-07 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27130559 A.U. after 15 cycles Convg = 0.6988D-08 -V/T = 2.0037 KE= 3.854124328014D+03 PE=-1.166452230798D+04 EE= 2.721286109226D+03 Leave Link 502 at Sat Feb 6 19:52:03 2010, MaxMem= 33554432 cpu: 23.4 (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 19:52:03 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 19:52:03 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 19:52:08 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83885511D+00 5.10977292D-01 3.24510637D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000226576 0.000285498 0.000336938 2 17 0.000317326 0.000048793 0.000074195 3 17 0.000449972 0.000285575 -0.000137289 4 17 0.000002394 -0.000135077 -0.000194921 5 6 -0.001727897 -0.000720443 0.001356560 6 6 -0.000140756 0.000917633 -0.002403046 7 1 0.000016584 -0.000309615 0.000072770 8 17 0.000835122 -0.000093649 0.000554773 9 1 0.000071653 0.000092523 0.000092790 10 17 0.000402177 -0.000371238 0.000247230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403046 RMS 0.000687844 Leave Link 716 at Sat Feb 6 19:52:08 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 0.002067203 RMS 0.000432296 Search for a local minimum. Step number 40 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43230D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 40 DE= -3.29D-05 DEPred=-2.52D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.5981D+00 7.9245D-02 Trust test= 1.31D+00 RLast= 2.64D-02 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00711 0.02398 0.02898 0.03414 0.04126 Eigenvalues --- 0.04450 0.05268 0.06145 0.07291 0.08069 Eigenvalues --- 0.09617 0.10371 0.10523 0.12452 0.15392 Eigenvalues --- 0.18133 0.19746 0.20963 0.24805 0.26017 Eigenvalues --- 0.30579 0.37269 0.43927 0.736721000.00000 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: 40 39 38 RFO step: Lambda=-1.27028349D-05. DIIS coeffs: 1.46788 -0.49846 0.03058 Iteration 1 RMS(Cart)= 0.00318907 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36383 0.00005 0.00169 -0.00056 0.00114 4.36496 R2 4.22479 -0.00047 -0.00161 -0.00093 -0.00254 4.22225 R3 4.26083 0.00011 -0.00228 0.00296 0.00069 4.26152 R4 3.52289 -0.00027 -0.00194 -0.00008 -0.00203 3.52087 R5 3.60892 -0.00012 -0.00045 0.00140 0.00095 3.60987 R6 2.66323 0.00207 0.00027 0.00117 0.00144 2.66467 R7 3.49385 0.00096 0.00018 0.00246 0.00264 3.49648 R8 2.03835 0.00000 0.00016 -0.00016 0.00000 2.03835 R9 2.03496 -0.00010 0.00001 -0.00004 -0.00004 2.03492 R10 3.51334 -0.00059 -0.00118 -0.00238 -0.00356 3.50978 A1 1.65153 0.00043 0.00109 0.00284 0.00393 1.65546 A2 1.64855 -0.00002 0.00097 -0.00213 -0.00116 1.64738 A3 1.96364 -0.00059 -0.00159 0.00181 0.00023 1.96386 A4 2.69300 0.00001 -0.00038 0.00056 0.00017 2.69317 A5 1.65179 -0.00034 0.00039 -0.00144 -0.00104 1.65075 A6 1.69474 -0.00033 -0.00226 -0.00004 -0.00230 1.69244 A7 1.94918 0.00057 0.00240 0.00104 0.00345 1.95263 A8 1.54336 0.00003 0.00222 -0.00106 0.00116 1.54452 A9 2.01402 -0.00047 -0.00127 -0.00302 -0.00430 2.00972 A10 1.98510 0.00047 -0.00077 0.00243 0.00165 1.98675 A11 2.06811 0.00002 0.00039 -0.00161 -0.00123 2.06688 A12 2.13656 0.00016 -0.00064 0.00187 0.00123 2.13779 A13 1.93363 -0.00001 0.00111 -0.00010 0.00101 1.93464 A14 1.96848 -0.00034 -0.00135 -0.00210 -0.00346 1.96502 A15 2.16980 0.00034 0.00264 -0.00028 0.00236 2.17215 A16 2.11250 0.00018 -0.00144 0.00004 -0.00141 2.11109 A17 2.07089 0.00001 0.00204 0.00014 0.00217 2.07306 A18 1.89831 0.00005 -0.00092 0.00165 0.00073 1.89904 D1 0.95609 -0.00012 0.00172 -0.00310 -0.00137 0.95471 D2 -1.30655 -0.00011 0.00207 -0.00242 -0.00034 -1.30689 D3 2.64840 0.00012 0.00287 -0.00037 0.00250 2.65090 D4 0.38577 0.00013 0.00322 0.00031 0.00353 0.38930 D5 -0.87277 -0.00009 0.00010 -0.00203 -0.00194 -0.87471 D6 -3.13541 -0.00009 0.00045 -0.00135 -0.00090 -3.13631 D7 1.53697 -0.00019 0.00459 -0.00945 -0.00485 1.53212 D8 -2.38700 -0.00013 0.00447 -0.00983 -0.00536 -2.39235 D9 -2.71288 0.00015 0.00157 -0.00152 0.00005 -2.71283 D10 -0.35366 0.00021 0.00144 -0.00190 -0.00046 -0.35412 D11 -0.15628 -0.00019 -0.00222 -0.00241 -0.00462 -0.16090 D12 2.20294 -0.00013 -0.00234 -0.00279 -0.00513 2.19781 D13 0.09383 -0.00004 0.00015 -0.00012 0.00002 0.09386 D14 -2.33515 -0.00043 0.00096 -0.00356 -0.00260 -2.33774 D15 2.63142 0.00029 0.00215 0.00009 0.00224 2.63366 D16 0.20244 -0.00010 0.00297 -0.00335 -0.00038 0.20206 Item Value Threshold Converged? Maximum Force 0.002067 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.009882 0.001800 NO RMS Displacement 0.003190 0.001200 NO Predicted change in Energy=-1.224486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:52:08 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 -1.032118 0.354369 -0.175572 2 17 0 -0.736210 -1.467234 1.213513 3 17 0 -3.247371 0.111502 -0.336342 4 17 0 0.953785 0.103712 -1.214238 5 6 0 -1.126313 1.960488 0.764048 6 6 0 -0.970179 2.212483 -0.614524 7 1 0 -0.017608 2.510450 -1.018747 8 17 0 0.303546 2.298580 1.888618 9 1 0 -2.062711 2.110493 1.277992 10 17 0 -2.314394 3.124954 -1.514537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309840 0.000000 3 Cl 2.234318 3.346698 0.000000 4 Cl 2.255098 3.349318 4.291908 0.000000 5 C 1.863163 3.479006 3.021339 3.418778 0.000000 6 C 1.910262 4.115433 3.110805 2.916884 1.410085 7 H 2.527618 4.617504 4.080685 2.602731 2.170263 8 Cl 3.134459 3.964620 4.726813 3.855901 1.850260 9 H 2.501788 3.816267 2.829392 4.397458 1.078648 10 Cl 3.333646 5.569660 3.367415 4.460838 2.821252 6 7 8 9 10 6 C 0.000000 7 H 1.076833 0.000000 8 Cl 2.809894 2.932711 0.000000 9 H 2.187612 3.101196 2.451002 0.000000 10 Cl 1.857294 2.428713 4.372410 2.981727 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7322876 0.5845318 0.4846010 Leave Link 202 at Sat Feb 6 19:52:08 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.0086204187 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 19:52:09 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:52:09 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 19:52:09 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:52:09 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27130910770 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27130910770 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-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= 0.096 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=8.87D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27132253945 Delta-E= -0.000013431749 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27132253945 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.235D-01 0.977D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.234D-01 0.977D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=4.99D-04 DE=-1.34D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27131377990 Delta-E= 0.000008759550 Rises=F Damp=F DIIS: error= 6.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27132253945 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 6.79D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 7.02D-07 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.468D-02 0.847D+00 0.157D+00 Coeff-En: 0.000D+00 0.890D+00 0.110D+00 Coeff: -0.130D-02 0.878D+00 0.123D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.65D-04 DE= 8.76D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27132311594 Delta-E= -0.000009336038 Rises=F Damp=F DIIS: error= 9.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27132311594 IErMin= 4 ErrMin= 9.63D-05 ErrMax= 9.63D-05 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.407D+00-0.118D-01 0.610D+00 Coeff: -0.490D-02 0.407D+00-0.118D-01 0.610D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=8.43D-05 DE=-9.34D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27132343136 Delta-E= -0.000000315417 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27132343136 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.336D-01-0.303D-01 0.281D+00 0.717D+00 Coeff: -0.181D-02 0.336D-01-0.303D-01 0.281D+00 0.717D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=4.41D-05 DE=-3.15D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27132348355 Delta-E= -0.000000052196 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27132348355 IErMin= 6 ErrMin= 9.57D-06 ErrMax= 9.57D-06 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-04-0.659D-01-0.236D-01 0.116D-01 0.282D+00 0.796D+00 Coeff: 0.858D-04-0.659D-01-0.236D-01 0.116D-01 0.282D+00 0.796D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=3.80D-05 DE=-5.22D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27132351159 Delta-E= -0.000000028042 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27132351159 IErMin= 7 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-03-0.536D-01-0.192D-02-0.110D+00-0.144D+00 0.495D+00 Coeff-Com: 0.814D+00 Coeff: 0.886D-03-0.536D-01-0.192D-02-0.110D+00-0.144D+00 0.495D+00 Coeff: 0.814D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=3.62D-05 DE=-2.80D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27132352531 Delta-E= -0.000000013716 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27132352531 IErMin= 8 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 9.09D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03 0.183D-02 0.132D-01-0.548D-01-0.137D+00-0.427D-01 Coeff-Com: 0.294D+00 0.925D+00 Coeff: 0.278D-03 0.183D-02 0.132D-01-0.548D-01-0.137D+00-0.427D-01 Coeff: 0.294D+00 0.925D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.25D-05 DE=-1.37D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27132352917 Delta-E= -0.000000003864 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27132352917 IErMin= 9 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 9.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.176D-01 0.908D-02-0.102D-03-0.337D-01-0.174D+00 Coeff-Com: -0.738D-01 0.563D+00 0.692D+00 Coeff: -0.127D-03 0.176D-01 0.908D-02-0.102D-03-0.337D-01-0.174D+00 Coeff: -0.738D-01 0.563D+00 0.692D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.04D-05 DE=-3.86D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27132352991 Delta-E= -0.000000000738 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27132352991 IErMin=10 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 6.54D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-04 0.445D-02-0.191D-02 0.124D-01 0.129D-01-0.400D-01 Coeff-Com: -0.704D-01-0.280D-01 0.191D+00 0.919D+00 Coeff: -0.773D-04 0.445D-02-0.191D-02 0.124D-01 0.129D-01-0.400D-01 Coeff: -0.704D-01-0.280D-01 0.191D+00 0.919D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=4.18D-06 DE=-7.38D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27132353005 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27132353005 IErMin=11 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 8.67D-12 BMatP= 6.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04-0.176D-02-0.304D-02 0.735D-02 0.151D-01 0.204D-01 Coeff-Com: -0.200D-01-0.154D+00-0.635D-01 0.503D+00 0.696D+00 Coeff: -0.129D-04-0.176D-02-0.304D-02 0.735D-02 0.151D-01 0.204D-01 Coeff: -0.200D-01-0.154D+00-0.635D-01 0.503D+00 0.696D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.63D-06 DE=-1.38D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27132353010 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 3.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27132353010 IErMin=11 ErrMin= 2.94D-07 ErrMax= 3.36D-07 EMaxC= 1.00D-01 BMatC= 5.30D-12 BMatP= 8.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-05-0.162D-02-0.501D-03 0.597D-03 0.410D-02 0.162D-01 Coeff-Com: 0.539D-02-0.599D-01-0.627D-01 0.307D-01 0.272D+00 0.795D+00 Coeff: 0.919D-05-0.162D-02-0.501D-03 0.597D-03 0.410D-02 0.162D-01 Coeff: 0.539D-02-0.599D-01-0.627D-01 0.307D-01 0.272D+00 0.795D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=6.64D-07 DE=-4.73D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27132353009 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.27132353010 IErMin=13 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 5.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-05-0.165D-03 0.351D-03-0.101D-02-0.145D-02 0.153D-02 Coeff-Com: 0.533D-02 0.708D-02-0.792D-02-0.856D-01-0.236D-01 0.291D+00 Coeff-Com: 0.815D+00 Coeff: 0.449D-05-0.165D-03 0.351D-03-0.101D-02-0.145D-02 0.153D-02 Coeff: 0.533D-02 0.708D-02-0.792D-02-0.856D-01-0.236D-01 0.291D+00 Coeff: 0.815D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=3.21D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27132353010 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3868.27132353010 IErMin=14 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 2.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.529D-03 0.300D-03-0.636D-03-0.215D-02-0.538D-02 Coeff-Com: 0.314D-03 0.256D-01 0.221D-01-0.567D-01-0.111D+00-0.145D+00 Coeff-Com: 0.459D+00 0.813D+00 Coeff: -0.118D-05 0.529D-03 0.300D-03-0.636D-03-0.215D-02-0.538D-02 Coeff: 0.314D-03 0.256D-01 0.221D-01-0.567D-01-0.111D+00-0.145D+00 Coeff: 0.459D+00 0.813D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.21D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27132353010 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -3868.27132353010 IErMin=15 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 1.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.224D-03 0.421D-05 0.840D-04-0.275D-03-0.189D-02 Coeff-Com: -0.150D-02 0.506D-02 0.917D-02 0.687D-02-0.234D-01-0.127D+00 Coeff-Com: -0.100D+00 0.248D+00 0.985D+00 Coeff: -0.181D-05 0.224D-03 0.421D-05 0.840D-04-0.275D-03-0.189D-02 Coeff: -0.150D-02 0.506D-02 0.917D-02 0.687D-02-0.234D-01-0.127D+00 Coeff: -0.100D+00 0.248D+00 0.985D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=1.44D-07 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27132353 A.U. after 15 cycles Convg = 0.9323D-08 -V/T = 2.0037 KE= 3.854123567513D+03 PE=-1.166485632058D+04 EE= 2.721452809114D+03 Leave Link 502 at Sat Feb 6 19:52:33 2010, MaxMem= 33554432 cpu: 23.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:52:33 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:52:33 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:52:39 2010, MaxMem= 33554432 cpu: 5.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.82922824D+00 5.14219414D-01 3.38762367D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000134664 0.000052200 -0.000085046 2 17 0.000137333 0.000148467 0.000028680 3 17 0.000189331 0.000086850 0.000008778 4 17 -0.000003966 -0.000017558 -0.000145914 5 6 -0.001332485 -0.000545294 0.001143350 6 6 0.000391395 0.000521129 -0.001661376 7 1 0.000043826 -0.000209255 0.000054786 8 17 0.000488943 0.000014357 0.000390502 9 1 0.000127011 0.000188911 0.000111342 10 17 0.000093277 -0.000239807 0.000154898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661376 RMS 0.000493114 Leave Link 716 at Sat Feb 6 19:52:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001521242 RMS 0.000298157 Search for a local minimum. Step number 41 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29816D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 40 41 DE= -1.79D-05 DEPred=-1.22D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.5981D+00 4.8253D-02 Trust test= 1.46D+00 RLast= 1.61D-02 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00676 0.02321 0.03083 0.03447 0.03981 Eigenvalues --- 0.04132 0.05287 0.06088 0.07042 0.08079 Eigenvalues --- 0.09658 0.10404 0.10644 0.12048 0.15409 Eigenvalues --- 0.17851 0.20122 0.20828 0.24457 0.26332 Eigenvalues --- 0.29932 0.37269 0.43912 0.597091000.00000 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: 41 40 39 38 RFO step: Lambda=-7.11026682D-06. DIIS coeffs: 2.19995 -1.46002 0.12377 0.13629 Iteration 1 RMS(Cart)= 0.00420939 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36496 -0.00008 0.00019 -0.00040 -0.00021 4.36476 R2 4.22225 -0.00020 -0.00181 -0.00016 -0.00197 4.22028 R3 4.26152 0.00007 0.00140 -0.00062 0.00078 4.26230 R4 3.52087 0.00007 -0.00120 -0.00027 -0.00146 3.51940 R5 3.60987 -0.00022 0.00026 -0.00069 -0.00044 3.60944 R6 2.66467 0.00152 0.00262 0.00009 0.00272 2.66740 R7 3.49648 0.00062 0.00299 0.00138 0.00437 3.50085 R8 2.03835 -0.00003 -0.00008 -0.00032 -0.00040 2.03795 R9 2.03492 -0.00004 -0.00009 -0.00010 -0.00019 2.03473 R10 3.50978 -0.00026 -0.00308 0.00033 -0.00275 3.50703 A1 1.65546 0.00015 0.00360 -0.00016 0.00345 1.65891 A2 1.64738 0.00011 -0.00190 0.00184 -0.00006 1.64733 A3 1.96386 -0.00050 0.00037 -0.00291 -0.00253 1.96133 A4 2.69317 -0.00010 0.00005 -0.00269 -0.00265 2.69052 A5 1.65075 -0.00023 -0.00186 -0.00029 -0.00214 1.64861 A6 1.69244 -0.00004 -0.00117 0.00047 -0.00070 1.69174 A7 1.95263 0.00034 0.00289 0.00232 0.00521 1.95784 A8 1.54452 -0.00013 0.00014 0.00048 0.00062 1.54514 A9 2.00972 -0.00014 -0.00357 -0.00048 -0.00404 2.00568 A10 1.98675 0.00038 0.00294 0.00267 0.00561 1.99236 A11 2.06688 -0.00005 -0.00273 -0.00030 -0.00305 2.06383 A12 2.13779 0.00026 0.00278 -0.00022 0.00256 2.14034 A13 1.93464 -0.00013 0.00024 -0.00070 -0.00044 1.93420 A14 1.96502 -0.00018 -0.00274 0.00013 -0.00261 1.96242 A15 2.17215 0.00006 0.00097 -0.00034 0.00063 2.17279 A16 2.11109 0.00021 0.00027 -0.00047 -0.00020 2.11090 A17 2.07306 -0.00019 0.00012 -0.00062 -0.00049 2.07257 A18 1.89904 0.00013 0.00130 0.00082 0.00211 1.90115 D1 0.95471 -0.00001 -0.00105 0.00003 -0.00103 0.95368 D2 -1.30689 -0.00006 -0.00087 -0.00109 -0.00195 -1.30884 D3 2.65090 -0.00002 0.00213 -0.00065 0.00148 2.65238 D4 0.38930 -0.00006 0.00232 -0.00177 0.00056 0.38986 D5 -0.87471 -0.00006 -0.00051 -0.00190 -0.00242 -0.87712 D6 -3.13631 -0.00011 -0.00032 -0.00302 -0.00333 -3.13964 D7 1.53212 -0.00014 -0.00709 0.00106 -0.00603 1.52609 D8 -2.39235 -0.00008 -0.00738 0.00225 -0.00513 -2.39748 D9 -2.71283 0.00003 -0.00048 -0.00142 -0.00191 -2.71474 D10 -0.35412 0.00009 -0.00077 -0.00024 -0.00101 -0.35513 D11 -0.16090 -0.00010 -0.00299 -0.00359 -0.00658 -0.16748 D12 2.19781 -0.00005 -0.00328 -0.00240 -0.00568 2.19214 D13 0.09386 0.00004 0.00030 -0.00092 -0.00061 0.09325 D14 -2.33774 -0.00025 -0.00279 -0.00082 -0.00361 -2.34135 D15 2.63366 0.00015 0.00085 -0.00347 -0.00262 2.63104 D16 0.20206 -0.00014 -0.00224 -0.00337 -0.00562 0.19645 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.013236 0.001800 NO RMS Displacement 0.004209 0.001200 NO Predicted change in Energy=-7.743523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:52:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.031803 0.355034 -0.175314 2 17 0 -0.730292 -1.462880 1.217213 3 17 0 -3.245916 0.112768 -0.338164 4 17 0 0.950415 0.101714 -1.221243 5 6 0 -1.130513 1.959644 0.764884 6 6 0 -0.970342 2.212878 -0.614472 7 1 0 -0.016114 2.508937 -1.015905 8 17 0 0.302660 2.294417 1.890033 9 1 0 -2.065799 2.112751 1.279496 10 17 0 -2.311869 3.124535 -1.516319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309729 0.000000 3 Cl 2.233274 3.351154 0.000000 4 Cl 2.255510 3.349447 4.288257 0.000000 5 C 1.862388 3.475406 3.017051 3.424450 0.000000 6 C 1.910031 4.113865 3.108865 2.917960 1.411525 7 H 2.525374 4.612178 4.078306 2.602126 2.171362 8 Cl 3.131718 3.954359 4.724071 3.861032 1.852571 9 H 2.505033 3.817406 2.830094 4.404034 1.078438 10 Cl 3.332717 5.569377 3.366189 4.457243 2.820720 6 7 8 9 10 6 C 0.000000 7 H 1.076732 0.000000 8 Cl 2.810645 2.931230 0.000000 9 H 2.190243 3.102747 2.452622 0.000000 10 Cl 1.855840 2.428964 4.373568 2.983428 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7329620 0.5840243 0.4853405 Leave Link 202 at Sat Feb 6 19:52:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.2213509575 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 19:52:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:52:40 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:52:40 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:52:40 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27131572717 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27131572717 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.46D-05 MaxDP=1.01D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27133491560 Delta-E= -0.000019188436 Rises=F Damp=F DIIS: error= 9.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27133491560 IErMin= 2 ErrMin= 9.58D-05 ErrMax= 9.58D-05 EMaxC= 1.00D-01 BMatC= 8.64D-07 BMatP= 3.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01 0.978D+00 Coeff: 0.217D-01 0.978D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=7.81D-04 DE=-1.92D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27132623681 Delta-E= 0.000008678797 Rises=F Damp=F DIIS: error= 6.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27133491560 IErMin= 2 ErrMin= 9.58D-05 ErrMax= 6.57D-04 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 8.64D-07 IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 Coeff-Com: -0.321D-02 0.839D+00 0.164D+00 Coeff-En: 0.000D+00 0.861D+00 0.139D+00 Coeff: -0.901D-03 0.855D+00 0.146D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.50D-04 DE= 8.68D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27133583840 Delta-E= -0.000009601593 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27133583840 IErMin= 4 ErrMin= 3.74D-05 ErrMax= 3.74D-05 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 8.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.747D-02 0.508D+00 0.960D-01 0.404D+00 Coeff: -0.747D-02 0.508D+00 0.960D-01 0.404D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=1.62D-04 DE=-9.60D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27133635350 Delta-E= -0.000000515098 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27133635350 IErMin= 5 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.159D-01-0.759D-02 0.128D+00 0.865D+00 Coeff: -0.154D-02 0.159D-01-0.759D-02 0.128D+00 0.865D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=8.08D-05 DE=-5.15D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27133646564 Delta-E= -0.000000112141 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27133646564 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 9.21D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-03-0.868D-01-0.141D-01-0.269D-01 0.410D+00 0.717D+00 Coeff: 0.498D-03-0.868D-01-0.141D-01-0.269D-01 0.410D+00 0.717D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=5.63D-05 DE=-1.12D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27133651912 Delta-E= -0.000000053478 Rises=F Damp=F DIIS: error= 8.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27133651912 IErMin= 7 ErrMin= 8.79D-06 ErrMax= 8.79D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 9.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.554D-01-0.387D-02-0.817D-01-0.229D+00 0.388D+00 Coeff-Com: 0.981D+00 Coeff: 0.114D-02-0.554D-01-0.387D-02-0.817D-01-0.229D+00 0.388D+00 Coeff: 0.981D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=7.06D-05 DE=-5.35D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27133655276 Delta-E= -0.000000033646 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27133655276 IErMin= 8 ErrMin= 3.65D-06 ErrMax= 3.65D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03 0.363D-02-0.102D-02-0.256D-01-0.250D+00-0.231D-01 Coeff-Com: 0.477D+00 0.819D+00 Coeff: 0.381D-03 0.363D-02-0.102D-02-0.256D-01-0.250D+00-0.231D-01 Coeff: 0.477D+00 0.819D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.72D-05 DE=-3.36D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27133655999 Delta-E= -0.000000007231 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27133655999 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.194D-01 0.444D-03 0.866D-02-0.839D-01-0.110D+00 Coeff-Com: -0.105D-01 0.459D+00 0.717D+00 Coeff: -0.157D-03 0.194D-01 0.444D-03 0.866D-02-0.839D-01-0.110D+00 Coeff: -0.105D-01 0.459D+00 0.717D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=1.53D-05 DE=-7.23D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27133656100 Delta-E= -0.000000001007 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27133656100 IErMin=10 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-04 0.588D-02 0.118D-02 0.415D-02-0.183D-02-0.309D-01 Coeff-Com: -0.531D-01 0.589D-01 0.245D+00 0.771D+00 Coeff: -0.853D-04 0.588D-02 0.118D-02 0.415D-02-0.183D-02-0.309D-01 Coeff: -0.531D-01 0.589D-01 0.245D+00 0.771D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=3.04D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27133656109 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27133656109 IErMin=11 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-05-0.196D-02 0.299D-03-0.510D-05 0.174D-01 0.125D-01 Coeff-Com: -0.169D-01-0.806D-01-0.683D-01 0.302D+00 0.835D+00 Coeff: 0.103D-05-0.196D-02 0.299D-03-0.510D-05 0.174D-01 0.125D-01 Coeff: -0.169D-01-0.806D-01-0.683D-01 0.302D+00 0.835D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.76D-08 MaxDP=1.56D-06 DE=-9.19D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27133656113 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27133656113 IErMin=12 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 4.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.173D-02-0.271D-03-0.240D-03 0.809D-02 0.969D-02 Coeff-Com: 0.195D-02-0.421D-01-0.720D-01-0.103D-01 0.321D+00 0.786D+00 Coeff: 0.123D-04-0.173D-02-0.271D-03-0.240D-03 0.809D-02 0.969D-02 Coeff: 0.195D-02-0.421D-01-0.720D-01-0.103D-01 0.321D+00 0.786D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=6.86D-07 DE=-3.73D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27133656114 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3868.27133656114 IErMin=13 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-05 0.514D-03-0.137D-03-0.495D-04-0.568D-02-0.376D-02 Coeff-Com: 0.740D-02 0.251D-01 0.129D-01-0.128D+00-0.282D+00 0.194D+00 Coeff-Com: 0.118D+01 Coeff: 0.185D-05 0.514D-03-0.137D-03-0.495D-04-0.568D-02-0.376D-02 Coeff: 0.740D-02 0.251D-01 0.129D-01-0.128D+00-0.282D+00 0.194D+00 Coeff: 0.118D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=7.22D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27133656113 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -3868.27133656114 IErMin=14 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 3.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.616D-03 0.122D-04 0.476D-04-0.417D-02-0.389D-02 Coeff-Com: 0.245D-02 0.208D-01 0.235D-01-0.615D-01-0.215D+00-0.571D-01 Coeff-Com: 0.617D+00 0.677D+00 Coeff: -0.181D-05 0.616D-03 0.122D-04 0.476D-04-0.417D-02-0.389D-02 Coeff: 0.245D-02 0.208D-01 0.235D-01-0.615D-01-0.215D+00-0.571D-01 Coeff: 0.617D+00 0.677D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=2.50D-07 DE= 1.00D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -3868.27133656115 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3868.27133656115 IErMin=15 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 1.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-05 0.173D-03 0.538D-04 0.473D-04-0.482D-03-0.688D-03 Coeff-Com: -0.894D-03 0.227D-02 0.740D-02 0.793D-02-0.155D-01-0.778D-01 Coeff-Com: -0.838D-01 0.310D+00 0.851D+00 Coeff: -0.185D-05 0.173D-03 0.538D-04 0.473D-04-0.482D-03-0.688D-03 Coeff: -0.894D-03 0.227D-02 0.740D-02 0.793D-02-0.155D-01-0.778D-01 Coeff: -0.838D-01 0.310D+00 0.851D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=1.30D-07 DE=-2.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27133656 A.U. after 15 cycles Convg = 0.9025D-08 -V/T = 2.0037 KE= 3.854120099941D+03 PE=-1.166527643663D+04 EE= 2.721663649168D+03 Leave Link 502 at Sat Feb 6 19:53:03 2010, MaxMem= 33554432 cpu: 23.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:53:03 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 19:53:03 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 19:53:09 2010, MaxMem= 33554432 cpu: 5.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81900156D+00 5.14276414D-01 3.39458599D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000093055 -0.000046149 -0.000258655 2 17 0.000006345 0.000097089 0.000022414 3 17 0.000009826 -0.000055887 0.000095247 4 17 -0.000005058 0.000037524 -0.000080925 5 6 -0.000234173 -0.000150819 0.000577164 6 6 0.000276202 0.000089101 -0.000537955 7 1 0.000068747 -0.000046552 0.000037062 8 17 0.000031784 0.000010410 0.000137602 9 1 0.000010987 0.000124051 0.000049753 10 17 -0.000071605 -0.000058769 -0.000041707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577164 RMS 0.000177847 Leave Link 716 at Sat Feb 6 19:53:09 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 0.000619908 RMS 0.000127295 Search for a local minimum. Step number 42 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12729D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 40 41 42 DE= -1.30D-05 DEPred=-7.74D-06 R= 1.68D+00 SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.5981D+00 5.9534D-02 Trust test= 1.68D+00 RLast= 1.98D-02 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00637 0.02153 0.03071 0.03333 0.03954 Eigenvalues --- 0.04187 0.05296 0.05755 0.06868 0.08075 Eigenvalues --- 0.09661 0.10351 0.10941 0.12877 0.15396 Eigenvalues --- 0.16162 0.20646 0.21269 0.24329 0.26433 Eigenvalues --- 0.28363 0.37286 0.43946 0.488651000.00000 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: 42 41 40 39 38 RFO step: Lambda=-1.45120312D-06. DIIS coeffs: 1.81844 -1.38953 0.51622 0.13214 -0.07727 Iteration 1 RMS(Cart)= 0.00274196 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36476 -0.00006 -0.00091 0.00026 -0.00065 4.36410 R2 4.22028 -0.00001 -0.00014 -0.00004 -0.00018 4.22010 R3 4.26230 0.00003 0.00085 0.00005 0.00090 4.26319 R4 3.51940 0.00018 0.00011 0.00032 0.00043 3.51983 R5 3.60944 -0.00014 -0.00031 -0.00052 -0.00083 3.60861 R6 2.66740 0.00062 0.00087 0.00040 0.00127 2.66867 R7 3.50085 0.00011 0.00208 -0.00043 0.00165 3.50250 R8 2.03795 0.00003 -0.00035 0.00027 -0.00007 2.03788 R9 2.03473 0.00003 -0.00011 0.00015 0.00003 2.03476 R10 3.50703 0.00004 -0.00034 -0.00012 -0.00046 3.50657 A1 1.65891 -0.00006 0.00070 -0.00046 0.00024 1.65915 A2 1.64733 0.00012 0.00049 -0.00003 0.00046 1.64779 A3 1.96133 -0.00025 -0.00163 -0.00019 -0.00182 1.95952 A4 2.69052 -0.00009 -0.00204 -0.00012 -0.00216 2.68836 A5 1.64861 -0.00003 -0.00102 -0.00037 -0.00139 1.64722 A6 1.69174 0.00011 0.00084 0.00037 0.00122 1.69297 A7 1.95784 0.00007 0.00197 0.00043 0.00240 1.96023 A8 1.54514 -0.00012 -0.00041 0.00006 -0.00035 1.54479 A9 2.00568 0.00008 -0.00113 -0.00020 -0.00133 2.00434 A10 1.99236 0.00012 0.00349 -0.00020 0.00329 1.99564 A11 2.06383 0.00002 -0.00134 0.00063 -0.00071 2.06312 A12 2.14034 0.00013 0.00101 -0.00018 0.00083 2.14117 A13 1.93420 -0.00012 -0.00090 0.00004 -0.00087 1.93333 A14 1.96242 -0.00003 -0.00032 -0.00036 -0.00068 1.96174 A15 2.17279 -0.00008 -0.00095 -0.00019 -0.00114 2.17165 A16 2.11090 0.00006 0.00025 -0.00009 0.00017 2.11106 A17 2.07257 -0.00009 -0.00123 0.00044 -0.00079 2.07178 A18 1.90115 0.00008 0.00146 -0.00002 0.00144 1.90259 D1 0.95368 0.00000 -0.00101 -0.00086 -0.00187 0.95181 D2 -1.30884 -0.00002 -0.00198 -0.00052 -0.00251 -1.31134 D3 2.65238 -0.00012 -0.00090 -0.00153 -0.00243 2.64995 D4 0.38986 -0.00013 -0.00187 -0.00120 -0.00307 0.38679 D5 -0.87712 -0.00005 -0.00178 -0.00096 -0.00274 -0.87986 D6 -3.13964 -0.00006 -0.00275 -0.00062 -0.00338 3.14017 D7 1.52609 -0.00004 -0.00332 -0.00041 -0.00373 1.52235 D8 -2.39748 -0.00004 -0.00240 -0.00119 -0.00358 -2.40107 D9 -2.71474 -0.00005 -0.00193 -0.00084 -0.00278 -2.71752 D10 -0.35513 -0.00005 -0.00101 -0.00161 -0.00263 -0.35775 D11 -0.16748 -0.00004 -0.00312 -0.00045 -0.00358 -0.17106 D12 2.19214 -0.00005 -0.00220 -0.00122 -0.00343 2.18871 D13 0.09325 0.00003 -0.00070 -0.00024 -0.00094 0.09230 D14 -2.34135 -0.00007 -0.00200 -0.00075 -0.00275 -2.34410 D15 2.63104 0.00003 -0.00337 0.00070 -0.00267 2.62837 D16 0.19645 -0.00007 -0.00467 0.00019 -0.00448 0.19197 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.009588 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-1.753603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:53:09 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 -1.031764 0.355370 -0.176202 2 17 0 -0.727623 -1.460283 1.218130 3 17 0 -3.245906 0.112299 -0.336139 4 17 0 0.948695 0.101389 -1.226316 5 6 0 -1.132429 1.959392 0.765239 6 6 0 -0.969323 2.212957 -0.614400 7 1 0 -0.014142 2.508358 -1.014093 8 17 0 0.300736 2.291843 1.892523 9 1 0 -2.067523 2.115133 1.279329 10 17 0 -2.310294 3.123341 -1.517861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309385 0.000000 3 Cl 2.233179 3.351196 0.000000 4 Cl 2.255984 3.350250 4.288031 0.000000 5 C 1.862615 3.473206 3.015224 3.427761 0.000000 6 C 1.909594 4.112089 3.110148 2.917526 1.412197 7 H 2.524475 4.608902 4.079830 2.601075 2.172084 8 Cl 3.131311 3.948516 4.721866 3.865889 1.853444 9 H 2.507615 3.818727 2.830135 4.408060 1.078399 10 Cl 3.331118 5.567773 3.367226 4.454010 2.820405 6 7 8 9 10 6 C 0.000000 7 H 1.076748 0.000000 8 Cl 2.811394 2.931628 0.000000 9 H 2.191305 3.103350 2.452730 0.000000 10 Cl 1.855598 2.429876 4.374881 2.983235 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7328020 0.5837381 0.4859497 Leave Link 202 at Sat Feb 6 19:53:09 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.2715238873 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 19:53:09 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:53:10 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:53:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:53:10 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27133242732 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27133242732 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.64D-05 MaxDP=6.87D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27133935270 Delta-E= -0.000006925380 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27133935270 IErMin= 2 ErrMin= 7.96D-05 ErrMax= 7.96D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-01 0.970D+00 Coeff: 0.305D-01 0.970D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=5.91D-04 DE=-6.93D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27133439113 Delta-E= 0.000004961570 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27133935270 IErMin= 2 ErrMin= 7.96D-05 ErrMax= 4.95D-04 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 4.27D-07 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: -0.379D-02 0.843D+00 0.161D+00 Coeff-En: 0.000D+00 0.880D+00 0.120D+00 Coeff: -0.117D-02 0.868D+00 0.133D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=3.01D-04 DE= 4.96D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27133962309 Delta-E= -0.000005231954 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27133962309 IErMin= 4 ErrMin= 3.55D-05 ErrMax= 3.55D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02 0.521D+00 0.554D-01 0.432D+00 Coeff: -0.827D-02 0.521D+00 0.554D-01 0.432D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.75D-06 MaxDP=1.62D-04 DE=-5.23D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27133985619 Delta-E= -0.000000233102 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27133985619 IErMin= 5 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03-0.523D-01-0.201D-01 0.592D-01 0.101D+01 Coeff: -0.264D-03-0.523D-01-0.201D-01 0.592D-01 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.39D-05 DE=-2.33D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27133987845 Delta-E= -0.000000022264 Rises=F Damp=F DIIS: error= 5.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27133987845 IErMin= 6 ErrMin= 5.24D-06 ErrMax= 5.24D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-03-0.858D-01-0.132D-01-0.251D-01 0.528D+00 0.595D+00 Coeff: 0.782D-03-0.858D-01-0.132D-01-0.251D-01 0.528D+00 0.595D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.62D-05 DE=-2.23D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27133988554 Delta-E= -0.000000007090 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27133988554 IErMin= 7 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-03-0.203D-01 0.832D-03-0.380D-01-0.169D+00 0.286D+00 Coeff-Com: 0.940D+00 Coeff: 0.530D-03-0.203D-01 0.832D-03-0.380D-01-0.169D+00 0.286D+00 Coeff: 0.940D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.06D-05 DE=-7.09D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27133989038 Delta-E= -0.000000004837 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27133989038 IErMin= 8 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.319D-01 0.444D-02-0.291D-02-0.328D+00-0.115D+00 Coeff-Com: 0.495D+00 0.915D+00 Coeff: -0.137D-03 0.319D-01 0.444D-02-0.291D-02-0.328D+00-0.115D+00 Coeff: 0.495D+00 0.915D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.62D-05 DE=-4.84D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27133989211 Delta-E= -0.000000001725 Rises=F Damp=F DIIS: error= 6.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27133989211 IErMin= 9 ErrMin= 6.07D-07 ErrMax= 6.07D-07 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.173D-01 0.240D-02 0.566D-02-0.101D+00-0.937D-01 Coeff-Com: 0.149D-01 0.376D+00 0.778D+00 Coeff: -0.169D-03 0.173D-01 0.240D-02 0.566D-02-0.101D+00-0.937D-01 Coeff: 0.149D-01 0.376D+00 0.778D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=5.37D-06 DE=-1.73D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27133989230 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27133989230 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 9.99D-12 BMatP= 3.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-04-0.353D-03 0.395D-03 0.329D-02 0.427D-01-0.107D-01 Coeff-Com: -0.128D+00-0.829D-01 0.371D+00 0.805D+00 Coeff: -0.440D-04-0.353D-03 0.395D-03 0.329D-02 0.427D-01-0.107D-01 Coeff: -0.128D+00-0.829D-01 0.371D+00 0.805D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=2.52D-06 DE=-1.96D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27133989235 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27133989235 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 9.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04-0.271D-02-0.572D-03 0.552D-03 0.277D-01 0.104D-01 Coeff-Com: -0.374D-01-0.803D-01-0.871D-02 0.196D+00 0.895D+00 Coeff: 0.126D-04-0.271D-02-0.572D-03 0.552D-03 0.277D-01 0.104D-01 Coeff: -0.374D-01-0.803D-01-0.871D-02 0.196D+00 0.895D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=8.77D-07 DE=-4.64D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27133989237 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3868.27133989237 IErMin=12 ErrMin= 5.98D-08 ErrMax= 5.98D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-05-0.937D-03-0.265D-03-0.222D-03 0.506D-02 0.524D-02 Coeff-Com: 0.190D-02-0.207D-01-0.531D-01-0.269D-01 0.389D+00 0.701D+00 Coeff: 0.880D-05-0.937D-03-0.265D-03-0.222D-03 0.506D-02 0.524D-02 Coeff: 0.190D-02-0.207D-01-0.531D-01-0.269D-01 0.389D+00 0.701D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.06D-07 DE=-2.09D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -3868.27133989236 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -3868.27133989237 IErMin=13 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.551D-03 0.136D-03-0.238D-03-0.616D-02-0.143D-02 Coeff-Com: 0.977D-02 0.188D-01-0.121D-01-0.702D-01-0.189D+00 0.240D+00 Coeff-Com: 0.101D+01 Coeff: -0.142D-05 0.551D-03 0.136D-03-0.238D-03-0.616D-02-0.143D-02 Coeff: 0.977D-02 0.188D-01-0.121D-01-0.702D-01-0.189D+00 0.240D+00 Coeff: 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.78D-07 DE= 1.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -3868.27133989237 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -3868.27133989237 IErMin=14 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 5.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-05 0.530D-03 0.113D-03-0.229D-04-0.457D-02-0.192D-02 Coeff-Com: 0.485D-02 0.146D-01 0.464D-02-0.317D-01-0.177D+00-0.443D-01 Coeff-Com: 0.500D+00 0.734D+00 Coeff: -0.311D-05 0.530D-03 0.113D-03-0.229D-04-0.457D-02-0.192D-02 Coeff: 0.485D-02 0.146D-01 0.464D-02-0.317D-01-0.177D+00-0.443D-01 Coeff: 0.500D+00 0.734D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=1.30D-07 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27133989 A.U. after 14 cycles Convg = 0.7759D-08 -V/T = 2.0037 KE= 3.854117490613D+03 PE=-1.166537475998D+04 EE= 2.721714405589D+03 Leave Link 502 at Sat Feb 6 19:53:32 2010, MaxMem= 33554432 cpu: 21.8 (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 19:53:32 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:53:32 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 19:53:38 2010, MaxMem= 33554432 cpu: 5.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81571299D+00 5.14117573D-01 3.37920438D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000052378 0.000003607 -0.000126748 2 17 0.000003770 0.000004335 0.000027424 3 17 0.000014545 -0.000029993 0.000057392 4 17 -0.000057772 0.000016539 -0.000026439 5 6 0.000166330 -0.000009604 0.000262206 6 6 0.000099122 -0.000043178 -0.000073493 7 1 0.000007823 0.000024780 0.000020910 8 17 -0.000103904 0.000005443 -0.000015557 9 1 -0.000029198 0.000002824 -0.000025166 10 17 -0.000048338 0.000025248 -0.000100529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262206 RMS 0.000074984 Leave Link 716 at Sat Feb 6 19:53:38 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 0.000177058 RMS 0.000049598 Search for a local minimum. Step number 43 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49598D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 40 41 42 43 DE= -3.33D-06 DEPred=-1.75D-06 R= 1.90D+00 SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.5981D+00 4.1217D-02 Trust test= 1.90D+00 RLast= 1.37D-02 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00582 0.01920 0.02914 0.03160 0.03752 Eigenvalues --- 0.04210 0.05350 0.05500 0.07145 0.07901 Eigenvalues --- 0.09638 0.10314 0.10904 0.12643 0.14722 Eigenvalues --- 0.17731 0.19758 0.20775 0.24513 0.26007 Eigenvalues --- 0.29551 0.37246 0.42237 0.439331000.00000 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: 43 42 41 40 39 RFO step: Lambda=-2.74199273D-07. DIIS coeffs: 1.55475 -0.68394 0.09238 0.09449 -0.05767 Iteration 1 RMS(Cart)= 0.00166323 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36410 0.00001 -0.00016 0.00023 0.00007 4.36417 R2 4.22010 -0.00002 0.00004 -0.00014 -0.00010 4.22000 R3 4.26319 -0.00004 0.00011 -0.00019 -0.00008 4.26311 R4 3.51983 0.00005 0.00026 0.00016 0.00042 3.52025 R5 3.60861 -0.00003 -0.00047 0.00008 -0.00038 3.60823 R6 2.66867 0.00018 0.00031 0.00005 0.00036 2.66902 R7 3.50250 -0.00009 0.00028 -0.00017 0.00011 3.50261 R8 2.03788 0.00001 0.00003 -0.00008 -0.00006 2.03782 R9 2.03476 0.00001 0.00005 -0.00008 -0.00004 2.03472 R10 3.50657 0.00010 0.00007 0.00015 0.00023 3.50680 A1 1.65915 -0.00004 -0.00031 0.00012 -0.00019 1.65896 A2 1.64779 0.00005 0.00042 -0.00012 0.00030 1.64809 A3 1.95952 -0.00008 -0.00087 0.00043 -0.00044 1.95908 A4 2.68836 -0.00003 -0.00090 0.00015 -0.00076 2.68760 A5 1.64722 0.00001 -0.00040 -0.00027 -0.00066 1.64656 A6 1.69297 0.00005 0.00057 0.00028 0.00084 1.69381 A7 1.96023 0.00002 0.00082 0.00059 0.00141 1.96164 A8 1.54479 -0.00003 -0.00004 -0.00018 -0.00022 1.54457 A9 2.00434 0.00009 -0.00024 0.00023 -0.00001 2.00433 A10 1.99564 -0.00004 0.00093 -0.00030 0.00063 1.99628 A11 2.06312 0.00003 0.00012 -0.00028 -0.00016 2.06296 A12 2.14117 0.00001 -0.00002 0.00014 0.00012 2.14129 A13 1.93333 -0.00003 -0.00031 0.00016 -0.00016 1.93317 A14 1.96174 0.00005 -0.00009 0.00027 0.00018 1.96191 A15 2.17165 -0.00006 -0.00046 -0.00034 -0.00081 2.17085 A16 2.11106 0.00001 -0.00004 -0.00004 -0.00007 2.11099 A17 2.07178 0.00001 -0.00017 0.00025 0.00007 2.07185 A18 1.90259 -0.00002 0.00039 -0.00013 0.00026 1.90285 D1 0.95181 0.00000 -0.00068 -0.00039 -0.00106 0.95075 D2 -1.31134 0.00000 -0.00089 -0.00055 -0.00144 -1.31279 D3 2.64995 -0.00005 -0.00130 -0.00031 -0.00161 2.64834 D4 0.38679 -0.00006 -0.00151 -0.00048 -0.00198 0.38481 D5 -0.87986 -0.00003 -0.00117 -0.00078 -0.00195 -0.88181 D6 3.14017 -0.00003 -0.00138 -0.00094 -0.00233 3.13784 D7 1.52235 -0.00001 -0.00058 -0.00193 -0.00251 1.51985 D8 -2.40107 -0.00003 -0.00061 -0.00222 -0.00283 -2.40390 D9 -2.71752 -0.00003 -0.00111 -0.00079 -0.00190 -2.71942 D10 -0.35775 -0.00006 -0.00115 -0.00107 -0.00222 -0.35997 D11 -0.17106 -0.00004 -0.00127 -0.00131 -0.00258 -0.17363 D12 2.18871 -0.00007 -0.00131 -0.00159 -0.00290 2.18581 D13 0.09230 0.00001 -0.00044 -0.00004 -0.00048 0.09183 D14 -2.34410 0.00001 -0.00087 -0.00012 -0.00099 -2.34509 D15 2.62837 0.00001 -0.00094 0.00004 -0.00090 2.62747 D16 0.19197 0.00001 -0.00137 -0.00004 -0.00141 0.19056 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006105 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-4.763689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:53:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.031683 0.355567 -0.176454 2 17 0 -0.726348 -1.459720 1.218154 3 17 0 -3.245867 0.112005 -0.334329 4 17 0 0.947063 0.100971 -1.229547 5 6 0 -1.133081 1.959466 0.765558 6 6 0 -0.968511 2.213055 -0.614094 7 1 0 -0.012935 2.508587 -1.012690 8 17 0 0.299277 2.291538 1.894076 9 1 0 -2.068450 2.115796 1.278905 10 17 0 -2.309039 3.122533 -1.519370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309421 0.000000 3 Cl 2.233127 3.350895 0.000000 4 Cl 2.255940 3.350716 4.287447 0.000000 5 C 1.862836 3.472910 3.014420 3.429497 0.000000 6 C 1.909393 4.111576 3.111114 2.917037 1.412385 7 H 2.524408 4.607937 4.081131 2.601007 2.172194 8 Cl 3.131539 3.947242 4.720615 3.869785 1.853503 9 H 2.508258 3.819587 2.829136 4.409668 1.078369 10 Cl 3.330339 5.567404 3.368271 4.451520 2.820727 6 7 8 9 10 6 C 0.000000 7 H 1.076728 0.000000 8 Cl 2.811471 2.931531 0.000000 9 H 2.191523 3.103358 2.452643 0.000000 10 Cl 1.855718 2.430175 4.375555 2.983579 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7325606 0.5835304 0.4862552 Leave Link 202 at Sat Feb 6 19:53:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.2588564324 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 19:53:38 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:53:39 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 19:53:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:53:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27133834495 DIIS: error= 1.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27133834495 IErMin= 1 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 3.92D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=3.05D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27134065152 Delta-E= -0.000002306572 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27134065152 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-02 0.101D+01 Coeff: -0.930D-02 0.101D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=7.07D-05 DE=-2.31D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27134055396 Delta-E= 0.000000097561 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27134065152 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 8.19D-05 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.834D+00 0.177D+00 Coeff: -0.106D-01 0.834D+00 0.177D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=6.62D-05 DE= 9.76D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27134069872 Delta-E= -0.000000144763 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27134069872 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.411D+00 0.178D+00 0.418D+00 Coeff: -0.693D-02 0.411D+00 0.178D+00 0.418D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=5.30D-05 DE=-1.45D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27134071581 Delta-E= -0.000000017086 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27134071581 IErMin= 5 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.994D-01 0.328D-01 0.259D+00 0.807D+00 Coeff: 0.511D-03-0.994D-01 0.328D-01 0.259D+00 0.807D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.18D-05 DE=-1.71D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27134071950 Delta-E= -0.000000003694 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27134071950 IErMin= 6 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-03-0.601D-01 0.895D-03 0.873D-01 0.329D+00 0.643D+00 Coeff: 0.546D-03-0.601D-01 0.895D-03 0.873D-01 0.329D+00 0.643D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=3.65D-06 DE=-3.69D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27134071988 Delta-E= -0.000000000381 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27134071988 IErMin= 7 ErrMin= 8.47D-07 ErrMax= 8.47D-07 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.541D-02-0.860D-02-0.367D-01-0.615D-01 0.368D+00 Coeff-Com: 0.744D+00 Coeff: 0.189D-03-0.541D-02-0.860D-02-0.367D-01-0.615D-01 0.368D+00 Coeff: 0.744D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=3.95D-06 DE=-3.81D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27134072009 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27134072009 IErMin= 8 ErrMin= 5.61D-07 ErrMax= 5.61D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 4.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04 0.180D-01-0.332D-02-0.489D-01-0.138D+00-0.264D-01 Coeff-Com: 0.380D+00 0.819D+00 Coeff: -0.904D-04 0.180D-01-0.332D-02-0.489D-01-0.138D+00-0.264D-01 Coeff: 0.380D+00 0.819D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.24D-06 DE=-2.11D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27134072017 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27134072017 IErMin= 9 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-04 0.584D-03 0.610D-03 0.146D-01 0.206D-01-0.816D-01 Coeff-Com: -0.187D+00-0.657D-02 0.124D+01 Coeff: -0.385D-04 0.584D-03 0.610D-03 0.146D-01 0.206D-01-0.816D-01 Coeff: -0.187D+00-0.657D-02 0.124D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=2.24D-06 DE=-8.19D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27134072020 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27134072020 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-05-0.358D-02 0.162D-02 0.165D-01 0.399D-01-0.407D-01 Coeff-Com: -0.169D+00-0.170D+00 0.633D+00 0.692D+00 Coeff: 0.119D-05-0.358D-02 0.162D-02 0.165D-01 0.399D-01-0.407D-01 Coeff: -0.169D+00-0.170D+00 0.633D+00 0.692D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=7.82D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27134072020 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27134072020 IErMin=11 ErrMin= 6.24D-08 ErrMax= 6.24D-08 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.219D-02 0.110D-02 0.376D-02 0.161D-01 0.198D-02 Coeff-Com: -0.294D-01-0.866D-01-0.573D-01 0.329D+00 0.824D+00 Coeff: 0.138D-04-0.219D-02 0.110D-02 0.376D-02 0.161D-01 0.198D-02 Coeff: -0.294D-01-0.866D-01-0.573D-01 0.329D+00 0.824D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=4.00D-07 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27134072020 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3868.27134072020 IErMin=12 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 4.48D-14 BMatP= 2.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05-0.450D-03 0.375D-04-0.514D-03 0.116D-02 0.702D-02 Coeff-Com: 0.102D-01-0.104D-01-0.117D+00 0.296D-01 0.332D+00 0.749D+00 Coeff: 0.598D-05-0.450D-03 0.375D-04-0.514D-03 0.116D-02 0.702D-02 Coeff: 0.102D-01-0.104D-01-0.117D+00 0.296D-01 0.332D+00 0.749D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=1.04D-07 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27134072 A.U. after 12 cycles Convg = 0.6764D-08 -V/T = 2.0037 KE= 3.854116822916D+03 PE=-1.166534830463D+04 EE= 2.721701284562D+03 Leave Link 502 at Sat Feb 6 19:53:58 2010, MaxMem= 33554432 cpu: 18.7 (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 19:53:58 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 19:53:58 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 19:54:03 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81545336D+00 5.14786539D-01 3.46859663D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000033245 0.000014092 -0.000056595 2 17 0.000013921 -0.000005210 0.000017017 3 17 0.000007799 0.000001863 0.000036932 4 17 -0.000030689 0.000001995 -0.000003856 5 6 0.000206435 0.000022298 0.000119999 6 6 -0.000010050 -0.000064786 0.000042303 7 1 0.000001709 0.000030982 -0.000004586 8 17 -0.000097231 -0.000003523 -0.000047117 9 1 -0.000048756 -0.000029152 -0.000031836 10 17 -0.000009893 0.000031441 -0.000072260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206435 RMS 0.000056043 Leave Link 716 at Sat Feb 6 19:54:03 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104535 RMS 0.000029825 Search for a local minimum. Step number 44 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29825D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 40 41 42 43 44 DE= -8.28D-07 DEPred=-4.76D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.16D-03 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00494 0.01905 0.02749 0.03082 0.03652 Eigenvalues --- 0.04163 0.05119 0.05473 0.06926 0.07418 Eigenvalues --- 0.09641 0.10266 0.10499 0.11816 0.15043 Eigenvalues --- 0.17371 0.19430 0.20836 0.24408 0.25861 Eigenvalues --- 0.29675 0.37116 0.42569 0.439371000.00000 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: 44 43 42 41 40 RFO step: Lambda=-1.28865613D-07. DIIS coeffs: 2.00689 -1.02161 -0.18548 0.33981 -0.13961 Iteration 1 RMS(Cart)= 0.00141716 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36417 0.00002 0.00028 0.00000 0.00028 4.36445 R2 4.22000 -0.00001 -0.00006 -0.00002 -0.00008 4.21992 R3 4.26311 -0.00002 -0.00016 -0.00011 -0.00027 4.26284 R4 3.52025 -0.00001 0.00043 -0.00012 0.00030 3.52055 R5 3.60823 0.00000 -0.00015 -0.00041 -0.00056 3.60767 R6 2.66902 0.00004 0.00000 0.00017 0.00017 2.66919 R7 3.50261 -0.00010 -0.00042 -0.00026 -0.00068 3.50194 R8 2.03782 0.00002 0.00002 0.00004 0.00007 2.03789 R9 2.03472 0.00001 -0.00001 0.00003 0.00002 2.03475 R10 3.50680 0.00006 0.00029 0.00000 0.00029 3.50709 A1 1.65896 -0.00001 -0.00034 0.00018 -0.00016 1.65881 A2 1.64809 0.00001 0.00015 -0.00012 0.00003 1.64812 A3 1.95908 -0.00003 0.00012 -0.00050 -0.00037 1.95871 A4 2.68760 -0.00001 -0.00017 -0.00044 -0.00061 2.68699 A5 1.64656 -0.00002 -0.00036 -0.00031 -0.00067 1.64589 A6 1.69381 0.00000 0.00065 -0.00006 0.00059 1.69440 A7 1.96164 0.00001 0.00082 0.00008 0.00090 1.96254 A8 1.54457 0.00000 -0.00018 0.00007 -0.00011 1.54446 A9 2.00433 0.00005 0.00022 0.00025 0.00047 2.00480 A10 1.99628 -0.00005 -0.00030 -0.00032 -0.00063 1.99565 A11 2.06296 0.00002 0.00029 -0.00002 0.00027 2.06323 A12 2.14129 -0.00002 -0.00023 -0.00009 -0.00032 2.14097 A13 1.93317 0.00000 0.00008 0.00020 0.00029 1.93346 A14 1.96191 0.00005 0.00022 0.00006 0.00028 1.96220 A15 2.17085 -0.00002 -0.00059 0.00018 -0.00041 2.17044 A16 2.11099 0.00000 -0.00023 0.00007 -0.00017 2.11082 A17 2.07185 0.00003 0.00049 0.00005 0.00054 2.07239 A18 1.90285 -0.00004 -0.00008 -0.00025 -0.00032 1.90253 D1 0.95075 -0.00001 -0.00103 -0.00010 -0.00112 0.94962 D2 -1.31279 -0.00001 -0.00107 -0.00032 -0.00139 -1.31418 D3 2.64834 -0.00002 -0.00153 -0.00009 -0.00163 2.64672 D4 0.38481 -0.00003 -0.00157 -0.00032 -0.00189 0.38292 D5 -0.88181 -0.00001 -0.00171 0.00027 -0.00144 -0.88325 D6 3.13784 -0.00001 -0.00175 0.00004 -0.00171 3.13614 D7 1.51985 0.00000 -0.00194 -0.00009 -0.00203 1.51782 D8 -2.40390 -0.00002 -0.00252 -0.00020 -0.00273 -2.40662 D9 -2.71942 -0.00003 -0.00148 -0.00029 -0.00177 -2.72119 D10 -0.35997 -0.00005 -0.00206 -0.00041 -0.00247 -0.36244 D11 -0.17363 -0.00001 -0.00187 0.00012 -0.00174 -0.17538 D12 2.18581 -0.00004 -0.00245 0.00001 -0.00244 2.18337 D13 0.09183 0.00000 -0.00034 0.00014 -0.00020 0.09163 D14 -2.34509 0.00002 -0.00059 0.00044 -0.00016 -2.34524 D15 2.62747 0.00001 -0.00003 0.00039 0.00036 2.62783 D16 0.19056 0.00003 -0.00028 0.00068 0.00040 0.19096 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004349 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-2.490874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:54:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.031678 0.355770 -0.176759 2 17 0 -0.725190 -1.459400 1.217994 3 17 0 -3.245996 0.112217 -0.332165 4 17 0 0.945776 0.100669 -1.231849 5 6 0 -1.133282 1.959505 0.765826 6 6 0 -0.967930 2.213069 -0.613828 7 1 0 -0.012113 2.508851 -1.011697 8 17 0 0.297838 2.291549 1.895334 9 1 0 -2.069276 2.115399 1.278243 10 17 0 -2.307721 3.122167 -1.520890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309570 0.000000 3 Cl 2.233086 3.350737 0.000000 4 Cl 2.255796 3.350772 4.287251 0.000000 5 C 1.862996 3.472737 3.013572 3.430519 0.000000 6 C 1.909098 4.111146 3.111672 2.916582 1.412474 7 H 2.524360 4.607278 4.082109 2.601030 2.172185 8 Cl 3.131840 3.946517 4.719111 3.872861 1.853146 9 H 2.507974 3.819606 2.826805 4.410242 1.078405 10 Cl 3.329853 5.567463 3.369455 4.449521 2.821375 6 7 8 9 10 6 C 0.000000 7 H 1.076741 0.000000 8 Cl 2.811445 2.931572 0.000000 9 H 2.191446 3.103312 2.452562 0.000000 10 Cl 1.855872 2.430072 4.376008 2.984222 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7324084 0.5833181 0.4864979 Leave Link 202 at Sat Feb 6 19:54:03 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.2548545974 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 19:54:04 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:04 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 19:54:04 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:54:04 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27133944217 DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27133944217 IErMin= 1 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 2.74D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=2.62D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -3868.27134106938 Delta-E= -0.000001627214 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3868.27134106938 IErMin= 2 ErrMin= 4.89D-05 ErrMax= 4.89D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-01 0.973D+00 Coeff: 0.271D-01 0.973D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.24D-04 DE=-1.63D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -3868.27133935787 Delta-E= 0.000001711514 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -3868.27134106938 IErMin= 2 ErrMin= 4.89D-05 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 1.02D-07 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: -0.110D-01 0.865D+00 0.146D+00 Coeff-En: 0.000D+00 0.906D+00 0.945D-01 Coeff: -0.406D-02 0.890D+00 0.114D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.73D-06 MaxDP=1.43D-04 DE= 1.71D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -3868.27134108116 Delta-E= -0.000001723288 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3868.27134108116 IErMin= 2 ErrMin= 4.89D-05 ErrMax= 6.24D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02 0.324D+00-0.113D+00 0.794D+00 Coeff: -0.575D-02 0.324D+00-0.113D+00 0.794D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=3.80D-05 DE=-1.72D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -3868.27134116622 Delta-E= -0.000000085061 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3868.27134116622 IErMin= 5 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.914D-01-0.111D+00 0.448D+00 0.754D+00 Coeff: 0.248D-03-0.914D-01-0.111D+00 0.448D+00 0.754D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.59D-07 MaxDP=1.06D-05 DE=-8.51D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -3868.27134116919 Delta-E= -0.000000002973 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3868.27134116919 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-03-0.615D-01-0.382D-01 0.119D+00 0.272D+00 0.709D+00 Coeff: 0.514D-03-0.615D-01-0.382D-01 0.119D+00 0.272D+00 0.709D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=5.58D-06 DE=-2.97D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -3868.27134116964 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 8.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3868.27134116964 IErMin= 7 ErrMin= 8.48D-07 ErrMax= 8.48D-07 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-03 0.781D-03 0.212D-01-0.104D+00-0.146D+00 0.392D+00 Coeff-Com: 0.835D+00 Coeff: 0.182D-03 0.781D-03 0.212D-01-0.104D+00-0.146D+00 0.392D+00 Coeff: 0.835D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=6.03D-06 DE=-4.51D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -3868.27134116988 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3868.27134116988 IErMin= 8 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05 0.120D-01 0.203D-01-0.822D-01-0.128D+00 0.776D-01 Coeff-Com: 0.399D+00 0.701D+00 Coeff: 0.124D-05 0.120D-01 0.203D-01-0.822D-01-0.128D+00 0.776D-01 Coeff: 0.399D+00 0.701D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=2.99D-06 DE=-2.37D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -3868.27134116997 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3868.27134116997 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 4.11D-12 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.842D-04 0.821D-02 0.536D-02-0.155D-01-0.307D-01-0.100D+00 Coeff-Com: -0.852D-01 0.426D+00 0.792D+00 Coeff: -0.842D-04 0.821D-02 0.536D-02-0.155D-01-0.307D-01-0.100D+00 Coeff: -0.852D-01 0.426D+00 0.792D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.68D-06 DE=-8.73D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -3868.27134117001 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3868.27134117001 IErMin=10 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 4.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04-0.139D-02-0.563D-02 0.227D-01 0.258D-01-0.467D-01 Coeff-Com: -0.153D+00-0.120D+00 0.216D+00 0.106D+01 Coeff: -0.252D-04-0.139D-02-0.563D-02 0.227D-01 0.258D-01-0.467D-01 Coeff: -0.153D+00-0.120D+00 0.216D+00 0.106D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=1.84D-06 DE=-4.09D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -3868.27134117002 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3868.27134117002 IErMin=11 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-04-0.314D-02-0.400D-02 0.152D-01 0.198D-01 0.751D-02 Coeff-Com: -0.466D-01-0.170D+00-0.114D+00 0.480D+00 0.815D+00 Coeff: 0.148D-04-0.314D-02-0.400D-02 0.152D-01 0.198D-01 0.751D-02 Coeff: -0.466D-01-0.170D+00-0.114D+00 0.480D+00 0.815D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=6.78D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -3868.27134117002 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -3868.27134117002 IErMin=12 ErrMin= 2.87D-08 ErrMax= 2.87D-08 EMaxC= 1.00D-01 BMatC= 6.94D-14 BMatP= 4.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-05-0.105D-02-0.550D-03 0.211D-02 0.354D-02 0.102D-01 Coeff-Com: 0.692D-02-0.482D-01-0.725D-01 0.227D-01 0.345D+00 0.732D+00 Coeff: 0.954D-05-0.105D-02-0.550D-03 0.211D-02 0.354D-02 0.102D-01 Coeff: 0.692D-02-0.482D-01-0.725D-01 0.227D-01 0.345D+00 0.732D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=9.71D-08 DE= 6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27134117 A.U. after 12 cycles Convg = 0.7651D-08 -V/T = 2.0037 KE= 3.854116974595D+03 PE=-1.166533986753D+04 EE= 2.721696697166D+03 Leave Link 502 at Sat Feb 6 19:54:23 2010, MaxMem= 33554432 cpu: 18.8 (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 19:54:23 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 19:54:23 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 19:54:29 2010, MaxMem= 33554432 cpu: 5.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81595718D+00 5.14995909D-01 3.53449748D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000002763 -0.000023658 0.000019755 2 17 0.000013703 -0.000001806 0.000002258 3 17 -0.000007282 0.000019426 0.000005367 4 17 -0.000000809 -0.000006137 -0.000003968 5 6 0.000057563 0.000018609 0.000009329 6 6 -0.000015158 -0.000023655 0.000040121 7 1 -0.000007436 0.000014251 -0.000003409 8 17 -0.000029574 0.000004207 -0.000030199 9 1 -0.000013253 -0.000017125 -0.000021023 10 17 -0.000000517 0.000015888 -0.000018231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057563 RMS 0.000019479 Leave Link 716 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040524 RMS 0.000014684 Search for a local minimum. Step number 45 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14684D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 38 39 40 41 42 43 44 45 DE= -4.50D-07 DEPred=-2.49D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.03D-03 DXMaxT set to 9.50D-01 Eigenvalues --- 0.00449 0.01904 0.02515 0.03050 0.03467 Eigenvalues --- 0.04151 0.04934 0.05543 0.06181 0.07492 Eigenvalues --- 0.09654 0.10298 0.10631 0.11719 0.15340 Eigenvalues --- 0.15759 0.19838 0.20752 0.24445 0.25921 Eigenvalues --- 0.28152 0.37223 0.43523 0.439421000.00000 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: 45 44 43 42 41 RFO step: Lambda=-2.42136817D-08. DIIS coeffs: 1.29684 -0.23917 -0.19553 0.16906 -0.03121 Iteration 1 RMS(Cart)= 0.00046872 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.36445 0.00000 0.00017 -0.00014 0.00003 4.36449 R2 4.21992 0.00000 -0.00007 0.00012 0.00006 4.21998 R3 4.26284 0.00000 -0.00018 0.00022 0.00003 4.26287 R4 3.52055 -0.00001 0.00001 0.00009 0.00010 3.52065 R5 3.60767 0.00002 -0.00009 0.00014 0.00005 3.60773 R6 2.66919 -0.00003 -0.00002 -0.00005 -0.00007 2.66912 R7 3.50194 -0.00004 -0.00029 0.00000 -0.00029 3.50165 R8 2.03789 0.00000 0.00001 -0.00001 0.00001 2.03790 R9 2.03475 0.00000 -0.00001 0.00000 -0.00001 2.03474 R10 3.50709 0.00002 0.00008 0.00002 0.00009 3.50718 A1 1.65881 0.00002 0.00002 0.00015 0.00017 1.65898 A2 1.64812 -0.00001 -0.00004 -0.00009 -0.00012 1.64800 A3 1.95871 0.00001 0.00004 0.00021 0.00025 1.95895 A4 2.68699 0.00000 -0.00001 0.00009 0.00008 2.68707 A5 1.64589 -0.00003 -0.00011 -0.00019 -0.00031 1.64558 A6 1.69440 -0.00003 0.00003 -0.00007 -0.00004 1.69436 A7 1.96254 0.00001 0.00018 0.00002 0.00020 1.96274 A8 1.54446 0.00001 0.00002 -0.00010 -0.00007 1.54439 A9 2.00480 0.00001 0.00020 0.00000 0.00019 2.00499 A10 1.99565 -0.00003 -0.00043 -0.00003 -0.00045 1.99519 A11 2.06323 0.00000 0.00007 -0.00003 0.00004 2.06327 A12 2.14097 -0.00001 -0.00012 -0.00002 -0.00014 2.14083 A13 1.93346 0.00001 0.00018 0.00004 0.00022 1.93368 A14 1.96220 0.00002 0.00011 0.00003 0.00013 1.96233 A15 2.17044 0.00000 0.00001 -0.00003 -0.00002 2.17042 A16 2.11082 0.00001 -0.00008 0.00001 -0.00007 2.11076 A17 2.07239 0.00000 0.00026 -0.00002 0.00024 2.07262 A18 1.90253 -0.00002 -0.00021 0.00000 -0.00021 1.90232 D1 0.94962 0.00000 -0.00017 -0.00019 -0.00036 0.94926 D2 -1.31418 -0.00001 -0.00021 -0.00022 -0.00043 -1.31460 D3 2.64672 0.00001 -0.00019 -0.00008 -0.00027 2.64644 D4 0.38292 0.00001 -0.00023 -0.00011 -0.00034 0.38257 D5 -0.88325 0.00000 -0.00024 -0.00021 -0.00045 -0.88370 D6 3.13614 -0.00001 -0.00028 -0.00024 -0.00052 3.13562 D7 1.51782 0.00000 -0.00042 -0.00055 -0.00097 1.51685 D8 -2.40662 0.00000 -0.00064 -0.00054 -0.00118 -2.40780 D9 -2.72119 -0.00001 -0.00031 -0.00021 -0.00052 -2.72171 D10 -0.36244 -0.00002 -0.00053 -0.00020 -0.00073 -0.36317 D11 -0.17538 0.00000 -0.00038 -0.00017 -0.00055 -0.17593 D12 2.18337 -0.00001 -0.00060 -0.00016 -0.00076 2.18261 D13 0.09163 0.00000 0.00002 -0.00001 0.00002 0.09164 D14 -2.34524 0.00002 0.00016 0.00000 0.00016 -2.34509 D15 2.62783 0.00000 0.00034 -0.00002 0.00032 2.62815 D16 0.19096 0.00002 0.00048 -0.00002 0.00046 0.19142 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-4.158727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3096 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2331 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2558 -DE/DX = 0.0 ! ! R4 R(1,5) 1.863 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9091 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4125 -DE/DX = 0.0 ! ! R7 R(5,8) 1.8531 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0767 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.0426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 94.4306 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.2255 -DE/DX = 0.0 ! ! A4 A(2,1,6) 153.9533 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.3023 -DE/DX = 0.0 ! ! A6 A(3,1,6) 97.0817 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4454 -DE/DX = 0.0 ! ! A8 A(4,1,6) 88.491 -DE/DX = 0.0 ! ! A9 A(1,5,8) 114.8666 -DE/DX = 0.0 ! ! A10 A(1,5,9) 114.3423 -DE/DX = 0.0 ! ! A11 A(6,5,8) 118.2145 -DE/DX = 0.0 ! ! A12 A(6,5,9) 122.6684 -DE/DX = 0.0 ! ! A13 A(8,5,9) 110.779 -DE/DX = 0.0 ! ! A14 A(1,6,7) 112.4257 -DE/DX = 0.0 ! ! A15 A(1,6,10) 124.357 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.9412 -DE/DX = 0.0 ! ! A17 A(5,6,10) 118.739 -DE/DX = 0.0 ! ! A18 A(7,6,10) 109.0069 -DE/DX = 0.0 ! ! D1 D(2,1,5,8) 54.4094 -DE/DX = 0.0 ! ! D2 D(2,1,5,9) -75.2967 -DE/DX = 0.0 ! ! D3 D(3,1,5,8) 151.6456 -DE/DX = 0.0 ! ! D4 D(3,1,5,9) 21.9395 -DE/DX = 0.0 ! ! D5 D(4,1,5,8) -50.6066 -DE/DX = 0.0 ! ! D6 D(4,1,5,9) 179.6873 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 86.9644 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -137.8894 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -155.9127 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -20.7665 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -10.0483 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) 125.0979 -DE/DX = 0.0 ! ! D13 D(8,5,6,7) 5.2498 -DE/DX = 0.0 ! ! D14 D(8,5,6,10) -134.3726 -DE/DX = 0.0 ! ! D15 D(9,5,6,7) 150.5635 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 10.9411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.708 Angstoms. Leave Link 103 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.031678 0.355770 -0.176759 2 17 0 -0.725190 -1.459400 1.217994 3 17 0 -3.245996 0.112217 -0.332165 4 17 0 0.945776 0.100669 -1.231849 5 6 0 -1.133282 1.959505 0.765826 6 6 0 -0.967930 2.213069 -0.613828 7 1 0 -0.012113 2.508851 -1.011697 8 17 0 0.297838 2.291549 1.895334 9 1 0 -2.069276 2.115399 1.278243 10 17 0 -2.307721 3.122167 -1.520890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309570 0.000000 3 Cl 2.233086 3.350737 0.000000 4 Cl 2.255796 3.350772 4.287251 0.000000 5 C 1.862996 3.472737 3.013572 3.430519 0.000000 6 C 1.909098 4.111146 3.111672 2.916582 1.412474 7 H 2.524360 4.607278 4.082109 2.601030 2.172185 8 Cl 3.131840 3.946517 4.719111 3.872861 1.853146 9 H 2.507974 3.819606 2.826805 4.410242 1.078405 10 Cl 3.329853 5.567463 3.369455 4.449521 2.821375 6 7 8 9 10 6 C 0.000000 7 H 1.076741 0.000000 8 Cl 2.811445 2.931572 0.000000 9 H 2.191446 3.103312 2.452562 0.000000 10 Cl 1.855872 2.430072 4.376008 2.984222 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7324084 0.5833181 0.4864979 Leave Link 202 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01777-100.72247-100.71166-100.65219-100.64840 Alpha occ. eigenvalues -- -100.61828 -35.65716 -31.01414 -31.01030 -30.99422 Alpha occ. eigenvalues -- -10.11654 -10.09940 -9.28976 -9.27911 -9.21840 Alpha occ. eigenvalues -- -9.21421 -9.18353 -7.06308 -7.05273 -7.05135 Alpha occ. eigenvalues -- -7.05083 -7.04080 -7.04053 -6.98883 -6.98392 Alpha occ. eigenvalues -- -6.98163 -6.98028 -6.97786 -6.97647 -6.95298 Alpha occ. eigenvalues -- -6.94744 -6.94625 -3.99811 -2.57474 -2.57068 Alpha occ. eigenvalues -- -2.53814 -0.78451 -0.73361 -0.65786 -0.64120 Alpha occ. eigenvalues -- -0.63731 -0.60418 -0.50099 -0.39036 -0.37764 Alpha occ. eigenvalues -- -0.31129 -0.29189 -0.25009 -0.24395 -0.23433 Alpha occ. eigenvalues -- -0.22291 -0.21682 -0.21507 -0.20609 -0.19279 Alpha occ. eigenvalues -- -0.18890 -0.18679 -0.17197 -0.16694 -0.15242 Alpha occ. eigenvalues -- -0.14348 -0.13188 -0.12556 -0.11838 Alpha virt. eigenvalues -- -0.02251 0.03766 0.10506 0.14121 0.16706 Alpha virt. eigenvalues -- 0.18290 0.19720 0.20682 0.27224 0.28326 Alpha virt. eigenvalues -- 0.33559 0.35491 0.39666 0.41160 0.43904 Alpha virt. eigenvalues -- 0.63428 0.64360 0.66113 0.66570 0.67988 Alpha virt. eigenvalues -- 0.68987 0.70424 0.72841 0.73280 0.75217 Alpha virt. eigenvalues -- 0.75391 0.79865 0.80155 0.85103 0.86328 Alpha virt. eigenvalues -- 0.87453 0.90469 0.91745 0.93928 0.94281 Alpha virt. eigenvalues -- 0.96822 1.00286 1.02634 1.06259 1.08363 Alpha virt. eigenvalues -- 1.14790 1.20356 1.35669 1.84188 1.91446 Alpha virt. eigenvalues -- 1.97170 3.17220 3.20544 3.23081 3.34348 Alpha virt. eigenvalues -- 3.35633 23.46040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.167228 0.249541 0.152062 0.160639 -0.146372 -0.097314 2 Cl 0.249541 17.258828 -0.036362 -0.031048 -0.013098 -0.000511 3 Cl 0.152062 -0.036362 17.284805 -0.001877 -0.022536 -0.019068 4 Cl 0.160639 -0.031048 -0.001877 17.294126 -0.013732 -0.018511 5 C -0.146372 -0.013098 -0.022536 -0.013732 6.525640 -0.103903 6 C -0.097314 -0.000511 -0.019068 -0.018511 -0.103903 6.417859 7 H -0.012925 -0.000009 0.000806 -0.004433 -0.029609 0.320481 8 Cl -0.060179 -0.001555 0.000958 0.001211 0.126578 -0.046632 9 H -0.031698 -0.001211 0.008232 -0.000282 0.328566 -0.027574 10 Cl -0.069020 -0.000029 -0.005880 0.002003 -0.045596 0.143610 7 8 9 10 1 Ni -0.012925 -0.060179 -0.031698 -0.069020 2 Cl -0.000009 -0.001555 -0.001211 -0.000029 3 Cl 0.000806 0.000958 0.008232 -0.005880 4 Cl -0.004433 0.001211 -0.000282 0.002003 5 C -0.029609 0.126578 0.328566 -0.045596 6 C 0.320481 -0.046632 -0.027574 0.143610 7 H 0.448813 0.004591 0.001180 -0.040262 8 Cl 0.004591 16.973290 -0.034776 0.002119 9 H 0.001180 -0.034776 0.439347 0.005204 10 Cl -0.040262 0.002119 0.005204 17.006508 Mulliken atomic charges: 1 1 Ni 0.688039 2 Cl -0.424547 3 Cl -0.361138 4 Cl -0.388095 5 C -0.605936 6 C -0.568438 7 H 0.311367 8 Cl 0.034396 9 H 0.313011 10 Cl 0.001342 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.688039 2 Cl -0.424547 3 Cl -0.361138 4 Cl -0.388095 5 C -0.292925 6 C -0.257071 7 H 0.000000 8 Cl 0.034396 9 H 0.000000 10 Cl 0.001342 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3328.1463 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6157 Y= 1.3090 Z= 0.0898 Tot= 4.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5760 YY= -106.8056 ZZ= -103.8826 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1546 YY= 2.6158 ZZ= 5.5388 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 354.3413 YYY= -273.4311 ZZZ= 3.5953 XYY= 113.2868 XXY= -91.5269 XXZ= 17.9075 XZZ= 98.5592 YZZ= -88.9843 YYZ= 1.1054 XYZ= -16.9091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1904.1333 YYYY= -1910.5554 ZZZZ= -891.0120 XXXY= 338.8357 XXXZ= -146.1656 YYYX= 361.0493 YYYZ= 121.1888 ZZZX= -114.7285 ZZZY= 105.2378 XXYY= -610.5547 XXZZ= -430.8171 YYZZ= -473.3927 XXYZ= 65.7920 YYXZ= -66.9437 ZZXY= 109.9866 N-N= 1.221254854597D+03 E-N=-1.166533987296D+04 KE= 3.854116974595D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H2Cl5Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-1.0316781353,0.3557701536,-0.1767590 53\Cl,-0.7251900519,-1.4594000407,1.217993551\Cl,-3.2459963157,0.11221 69957,-0.3321652038\Cl,0.9457760088,0.1006692945,-1.2318487133\C,-1.13 32824475,1.9595047841,0.765826064\C,-0.9679296185,2.2130694406,-0.6138 279354\H,-0.0121134017,2.5088512477,-1.0116966126\Cl,0.2978384344,2.29 15493914,1.8953339345\H,-2.0692759373,2.115399406,1.2782428226\Cl,-2.3 077212654,3.1221669471,-1.5208895441\\Version=EM64L-GDVRevH.01\HF=-386 8.2713412\RMSD=7.651e-09\RMSF=1.948e-05\Dipole=-0.1061418,2.1586664,-0 .0135723\Quadrupole=-6.0627583,1.9447916,4.1179667,0.8300286,-1.521876 1,4.5715805\PG=C01 [X(C2H2Cl5Ni1)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Leave Link 9999 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 25 minutes 52.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:54:29 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 19:54:29 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/5.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0316781353,0.3557701536,-0.176759053 Cl,0,-0.7251900519,-1.4594000407,1.217993551 Cl,0,-3.2459963157,0.1122169957,-0.3321652038 Cl,0,0.9457760088,0.1006692945,-1.2318487133 C,0,-1.1332824475,1.9595047841,0.765826064 C,0,-0.9679296185,2.2130694406,-0.6138279354 H,0,-0.0121134017,2.5088512477,-1.0116966126 Cl,0,0.2978384344,2.2915493914,1.8953339345 H,0,-2.0692759373,2.115399406,1.2782428226 Cl,0,-2.3077212654,3.1221669471,-1.5208895441 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 35 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 34.9688527 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 1 3 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -1.0000000 -14.2400000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 -8.1650000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 0.8218740 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3096 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2331 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2558 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.863 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9091 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4125 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.8531 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0767 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.8559 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.0426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 94.4306 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.2255 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 153.9533 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 94.3023 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 97.0817 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 112.4454 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 88.491 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 114.8666 calculate D2E/DX2 analytically ! ! A10 A(1,5,9) 114.3423 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 118.2145 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 122.6684 calculate D2E/DX2 analytically ! ! A13 A(8,5,9) 110.779 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 112.4257 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 124.357 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.9412 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 118.739 calculate D2E/DX2 analytically ! ! A18 A(7,6,10) 109.0069 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,8) 54.4094 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,9) -75.2967 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,8) 151.6456 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,9) 21.9395 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,8) -50.6066 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,9) 179.6873 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 86.9644 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -137.8894 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -155.9127 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,10) -20.7665 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) -10.0483 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,10) 125.0979 calculate D2E/DX2 analytically ! ! D13 D(8,5,6,7) 5.2498 calculate D2E/DX2 analytically ! ! D14 D(8,5,6,10) -134.3726 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,7) 150.5635 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,10) 10.9411 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 19:54:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.031678 0.355770 -0.176759 2 17 0 -0.725190 -1.459400 1.217994 3 17 0 -3.245996 0.112217 -0.332165 4 17 0 0.945776 0.100669 -1.231849 5 6 0 -1.133282 1.959505 0.765826 6 6 0 -0.967930 2.213069 -0.613828 7 1 0 -0.012113 2.508851 -1.011697 8 17 0 0.297838 2.291549 1.895334 9 1 0 -2.069276 2.115399 1.278243 10 17 0 -2.307721 3.122167 -1.520890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309570 0.000000 3 Cl 2.233086 3.350737 0.000000 4 Cl 2.255796 3.350772 4.287251 0.000000 5 C 1.862996 3.472737 3.013572 3.430519 0.000000 6 C 1.909098 4.111146 3.111672 2.916582 1.412474 7 H 2.524360 4.607278 4.082109 2.601030 2.172185 8 Cl 3.131840 3.946517 4.719111 3.872861 1.853146 9 H 2.507974 3.819606 2.826805 4.410242 1.078405 10 Cl 3.329853 5.567463 3.369455 4.449521 2.821375 6 7 8 9 10 6 C 0.000000 7 H 1.076741 0.000000 8 Cl 2.811445 2.931572 0.000000 9 H 2.191446 3.103312 2.452562 0.000000 10 Cl 1.855872 2.430072 4.376008 2.984222 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7324084 0.5833181 0.4864979 Leave Link 202 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1221.2548545974 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 19:54:30 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:30 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 19:54:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/5.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 19:54:30 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3868.27134117001 DIIS: error= 1.37D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27134117001 IErMin= 1 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 1.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=7.38D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27134117 A.U. after 1 cycles Convg = 0.4851D-08 -V/T = 2.0037 KE= 3.854116969729D+03 PE=-1.166533986809D+04 EE= 2.721696702593D+03 Leave Link 502 at Sat Feb 6 19:54:33 2010, MaxMem= 33554432 cpu: 3.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 116 NOA= 64 NOB= 64 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.11152676D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95868677D-01 Leave Link 801 at Sat Feb 6 19:54:34 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:54:34 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 19:54:34 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 19:55:09 2010, MaxMem= 33554432 cpu: 35.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=23851456. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.01D-14 3.03D-09 XBig12= 1.99D+02 6.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.01D-14 3.03D-09 XBig12= 1.24D+02 3.93D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.03D-09 XBig12= 2.12D+00 2.96D-01. 30 vectors produced by pass 3 Test12= 1.01D-14 3.03D-09 XBig12= 2.04D-02 3.27D-02. 30 vectors produced by pass 4 Test12= 1.01D-14 3.03D-09 XBig12= 7.96D-05 1.50D-03. 30 vectors produced by pass 5 Test12= 1.01D-14 3.03D-09 XBig12= 1.81D-07 6.89D-05. 13 vectors produced by pass 6 Test12= 1.01D-14 3.03D-09 XBig12= 2.78D-10 3.01D-06. 3 vectors produced by pass 7 Test12= 1.01D-14 3.03D-09 XBig12= 3.85D-13 1.03D-07. 1 vectors produced by pass 8 Test12= 1.01D-14 3.03D-09 XBig12= 5.64D-16 3.89D-09. Inverted reduced A of dimension 197 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.36 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 19:55:48 2010, MaxMem= 33554432 cpu: 38.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01777-100.72247-100.71166-100.65219-100.64840 Alpha occ. eigenvalues -- -100.61828 -35.65716 -31.01414 -31.01030 -30.99422 Alpha occ. eigenvalues -- -10.11654 -10.09940 -9.28976 -9.27911 -9.21840 Alpha occ. eigenvalues -- -9.21421 -9.18353 -7.06308 -7.05273 -7.05135 Alpha occ. eigenvalues -- -7.05083 -7.04080 -7.04053 -6.98883 -6.98392 Alpha occ. eigenvalues -- -6.98163 -6.98028 -6.97786 -6.97647 -6.95298 Alpha occ. eigenvalues -- -6.94744 -6.94625 -3.99811 -2.57474 -2.57068 Alpha occ. eigenvalues -- -2.53814 -0.78451 -0.73361 -0.65786 -0.64120 Alpha occ. eigenvalues -- -0.63731 -0.60418 -0.50099 -0.39036 -0.37764 Alpha occ. eigenvalues -- -0.31129 -0.29189 -0.25009 -0.24395 -0.23433 Alpha occ. eigenvalues -- -0.22291 -0.21682 -0.21507 -0.20609 -0.19279 Alpha occ. eigenvalues -- -0.18890 -0.18679 -0.17197 -0.16694 -0.15242 Alpha occ. eigenvalues -- -0.14348 -0.13188 -0.12556 -0.11838 Alpha virt. eigenvalues -- -0.02251 0.03766 0.10506 0.14121 0.16706 Alpha virt. eigenvalues -- 0.18290 0.19720 0.20682 0.27224 0.28326 Alpha virt. eigenvalues -- 0.33559 0.35491 0.39666 0.41160 0.43904 Alpha virt. eigenvalues -- 0.63428 0.64360 0.66113 0.66570 0.67988 Alpha virt. eigenvalues -- 0.68987 0.70424 0.72841 0.73280 0.75217 Alpha virt. eigenvalues -- 0.75391 0.79865 0.80155 0.85103 0.86328 Alpha virt. eigenvalues -- 0.87453 0.90469 0.91745 0.93928 0.94281 Alpha virt. eigenvalues -- 0.96822 1.00286 1.02634 1.06259 1.08363 Alpha virt. eigenvalues -- 1.14790 1.20356 1.35669 1.84188 1.91446 Alpha virt. eigenvalues -- 1.97170 3.17220 3.20544 3.23081 3.34348 Alpha virt. eigenvalues -- 3.35633 23.46040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.167227 0.249541 0.152062 0.160639 -0.146372 -0.097314 2 Cl 0.249541 17.258829 -0.036362 -0.031048 -0.013098 -0.000511 3 Cl 0.152062 -0.036362 17.284805 -0.001877 -0.022536 -0.019068 4 Cl 0.160639 -0.031048 -0.001877 17.294126 -0.013732 -0.018511 5 C -0.146372 -0.013098 -0.022536 -0.013732 6.525640 -0.103903 6 C -0.097314 -0.000511 -0.019068 -0.018511 -0.103903 6.417859 7 H -0.012925 -0.000009 0.000806 -0.004433 -0.029609 0.320481 8 Cl -0.060179 -0.001555 0.000958 0.001211 0.126578 -0.046632 9 H -0.031698 -0.001211 0.008232 -0.000282 0.328566 -0.027574 10 Cl -0.069020 -0.000029 -0.005880 0.002003 -0.045596 0.143610 7 8 9 10 1 Ni -0.012925 -0.060179 -0.031698 -0.069020 2 Cl -0.000009 -0.001555 -0.001211 -0.000029 3 Cl 0.000806 0.000958 0.008232 -0.005880 4 Cl -0.004433 0.001211 -0.000282 0.002003 5 C -0.029609 0.126578 0.328566 -0.045596 6 C 0.320481 -0.046632 -0.027574 0.143610 7 H 0.448813 0.004591 0.001180 -0.040262 8 Cl 0.004591 16.973290 -0.034776 0.002119 9 H 0.001180 -0.034776 0.439347 0.005204 10 Cl -0.040262 0.002119 0.005204 17.006508 Mulliken atomic charges: 1 1 Ni 0.688040 2 Cl -0.424547 3 Cl -0.361139 4 Cl -0.388095 5 C -0.605937 6 C -0.568438 7 H 0.311367 8 Cl 0.034396 9 H 0.313011 10 Cl 0.001342 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.688040 2 Cl -0.424547 3 Cl -0.361139 4 Cl -0.388095 5 C -0.292925 6 C -0.257071 7 H 0.000000 8 Cl 0.034396 9 H 0.000000 10 Cl 0.001342 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.558608 2 Cl -0.591374 3 Cl -0.474551 4 Cl -0.531298 5 C 0.494452 6 C 0.325019 7 H 0.039260 8 Cl -0.428257 9 H 0.030643 10 Cl -0.422503 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.558608 2 Cl -0.591374 3 Cl -0.474551 4 Cl -0.531298 5 C 0.525096 6 C 0.364279 7 H 0.000000 8 Cl -0.428257 9 H 0.000000 10 Cl -0.422503 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3328.1463 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6157 Y= 1.3090 Z= 0.0898 Tot= 4.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5760 YY= -106.8056 ZZ= -103.8826 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1546 YY= 2.6158 ZZ= 5.5388 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 354.3414 YYY= -273.4311 ZZZ= 3.5953 XYY= 113.2868 XXY= -91.5269 XXZ= 17.9075 XZZ= 98.5592 YZZ= -88.9843 YYZ= 1.1054 XYZ= -16.9091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1904.1334 YYYY= -1910.5555 ZZZZ= -891.0120 XXXY= 338.8357 XXXZ= -146.1656 YYYX= 361.0493 YYYZ= 121.1888 ZZZX= -114.7285 ZZZY= 105.2378 XXYY= -610.5547 XXZZ= -430.8171 YYZZ= -473.3927 XXYZ= 65.7920 YYXZ= -66.9437 ZZXY= 109.9866 N-N= 1.221254854597D+03 E-N=-1.166533985259D+04 KE= 3.854116969729D+03 Exact polarizability: 114.354 -6.549 109.467 11.172 -12.654 95.253 Approx polarizability: 191.775 -12.571 170.194 14.726 -22.398 145.562 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:55:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:55:48 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 19:55:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:56:45 2010, MaxMem= 33554432 cpu: 56.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81595798D+00 5.14995323D-01 3.53444980D-02 Polarizability= 1.14354110D+02-6.54903091D+00 1.09467148D+02 1.11721708D+01-1.26544290D+01 9.52532875D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.0428 -4.2644 -0.0083 0.0024 0.0041 8.5522 Low frequencies --- 52.6442 64.2394 115.5381 Diagonal vibrational polarizability: 17.1702387 22.8347626 21.6057907 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 -- 52.6337 64.2348 115.5380 Red. masses -- 29.8011 29.8649 33.8910 Frc consts -- 0.0486 0.0726 0.2666 IR Inten -- 0.5612 0.1381 0.6470 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.04 0.09 0.02 0.00 -0.06 -0.06 0.05 -0.08 2 17 0.16 -0.25 -0.34 0.23 0.35 0.35 0.09 0.25 0.12 3 17 -0.04 0.16 0.46 0.05 -0.08 -0.10 -0.11 0.09 0.24 4 17 -0.10 0.03 -0.14 -0.23 -0.16 -0.48 0.15 0.35 0.20 5 6 -0.13 0.10 0.01 -0.12 -0.08 0.07 -0.09 0.00 -0.09 6 6 0.10 0.03 0.03 0.05 0.01 0.10 -0.06 0.05 -0.09 7 1 0.16 -0.03 0.15 0.11 0.04 0.25 -0.05 0.05 -0.06 8 17 -0.28 0.09 0.21 -0.25 -0.18 0.26 0.06 -0.70 -0.09 9 1 -0.19 0.16 -0.14 -0.18 -0.13 -0.03 -0.04 0.09 -0.04 10 17 0.26 -0.13 -0.36 0.19 0.09 0.00 -0.03 -0.10 -0.27 4 5 6 A A A Frequencies -- 130.1795 144.0757 153.8716 Red. masses -- 29.5349 26.4121 34.4378 Frc consts -- 0.2949 0.3230 0.4804 IR Inten -- 0.6842 3.7648 0.0630 Atom AN X Y Z X Y Z X Y Z 1 28 0.18 0.08 0.02 -0.14 0.09 0.28 -0.06 -0.04 0.04 2 17 -0.43 0.02 0.06 0.11 -0.11 -0.01 0.51 0.00 -0.05 3 17 0.19 0.24 -0.06 -0.05 -0.21 -0.34 -0.14 0.62 -0.32 4 17 0.03 0.14 -0.31 -0.32 0.24 -0.04 -0.04 -0.22 0.17 5 6 0.06 0.00 0.16 -0.01 0.15 0.21 0.00 -0.04 0.05 6 6 0.05 0.05 0.16 0.00 0.08 0.21 -0.04 -0.08 0.03 7 1 -0.01 0.26 0.17 0.04 -0.05 0.24 -0.07 -0.04 -0.02 8 17 0.08 -0.03 0.17 0.30 -0.03 -0.04 -0.02 -0.02 0.05 9 1 0.06 -0.10 0.19 0.07 0.27 0.33 0.00 -0.03 0.05 10 17 -0.20 -0.52 -0.02 0.19 -0.12 -0.20 -0.19 -0.27 0.07 7 8 9 A A A Frequencies -- 171.5599 204.2298 273.2778 Red. masses -- 23.6513 25.6389 6.2142 Frc consts -- 0.4101 0.6301 0.2734 IR Inten -- 2.8549 5.5554 8.1928 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 0.29 0.04 0.15 0.01 0.26 0.03 0.02 0.00 2 17 0.01 0.16 -0.26 -0.01 -0.31 0.16 -0.01 0.09 -0.08 3 17 0.14 -0.22 0.01 0.32 0.16 -0.06 0.03 0.01 0.02 4 17 -0.07 -0.43 0.14 -0.03 -0.04 -0.10 0.03 -0.06 0.02 5 6 0.02 0.32 -0.03 -0.27 0.14 -0.13 -0.27 -0.15 0.24 6 6 0.05 0.27 -0.04 -0.20 0.08 -0.12 -0.16 0.02 0.29 7 1 0.02 0.27 -0.13 -0.19 0.04 -0.14 -0.08 0.18 0.58 8 17 0.03 -0.17 0.13 -0.17 -0.20 -0.25 -0.02 0.01 -0.18 9 1 0.02 0.42 -0.06 -0.25 0.28 -0.14 -0.23 -0.33 0.37 10 17 -0.20 -0.04 -0.05 -0.18 0.29 -0.10 0.09 -0.03 0.01 10 11 12 A A A Frequencies -- 297.3930 309.8164 333.7260 Red. masses -- 11.2269 31.6313 23.7701 Frc consts -- 0.5850 1.7889 1.5598 IR Inten -- 2.4530 12.0476 48.0007 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 -0.02 -0.11 0.01 -0.03 -0.27 -0.01 0.31 -0.24 2 17 0.02 -0.11 0.09 0.01 -0.04 0.04 0.08 -0.41 0.31 3 17 -0.02 0.01 0.01 0.50 0.07 0.08 -0.16 -0.05 0.01 4 17 0.04 -0.06 0.01 -0.60 0.13 0.34 0.05 -0.05 0.00 5 6 -0.01 -0.14 0.21 0.07 -0.17 -0.03 -0.08 0.16 0.05 6 6 -0.25 0.09 0.18 0.05 -0.04 -0.02 0.15 0.27 0.12 7 1 -0.26 0.24 0.24 0.02 0.13 0.06 0.18 0.42 0.31 8 17 0.18 0.06 0.19 -0.02 0.02 -0.01 -0.07 -0.01 -0.13 9 1 0.07 -0.45 0.45 0.06 -0.31 -0.02 -0.12 0.12 -0.01 10 17 -0.15 0.17 -0.27 0.05 -0.05 0.03 0.09 -0.14 0.13 13 14 15 A A A Frequencies -- 398.1301 535.0643 582.0188 Red. masses -- 25.7839 7.2173 5.4869 Frc consts -- 2.4080 1.2174 1.0951 IR Inten -- 52.7689 1.6357 9.8943 Atom AN X Y Z X Y Z X Y Z 1 28 0.48 -0.04 0.03 -0.05 -0.15 0.01 -0.04 0.10 0.06 2 17 -0.03 0.04 -0.04 0.00 0.02 0.00 0.00 -0.01 0.00 3 17 -0.44 -0.04 -0.04 0.02 0.00 0.00 0.01 0.00 0.00 4 17 -0.29 0.04 0.13 0.01 0.00 0.00 0.01 -0.01 -0.01 5 6 0.06 -0.11 -0.08 0.05 0.06 -0.05 0.30 -0.44 -0.01 6 6 0.09 0.14 -0.02 0.29 0.54 0.18 0.11 0.02 -0.02 7 1 0.06 0.42 0.09 0.31 0.60 0.27 0.05 0.16 -0.06 8 17 -0.05 -0.03 -0.05 -0.02 0.00 -0.04 -0.07 0.00 -0.05 9 1 0.00 -0.45 -0.11 -0.01 -0.06 -0.14 0.25 -0.76 0.00 10 17 -0.04 0.04 -0.02 -0.05 0.00 -0.02 -0.03 0.02 -0.04 16 17 18 A A A Frequencies -- 686.3295 714.2565 964.6553 Red. masses -- 10.0451 5.2539 1.2912 Frc consts -- 2.7878 1.5792 0.7080 IR Inten -- 145.7840 47.7798 49.6758 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.03 -0.04 -0.01 0.02 0.00 0.01 0.00 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.40 0.34 0.41 -0.29 -0.14 0.01 0.00 -0.12 0.03 6 6 0.22 -0.32 0.27 0.42 -0.22 0.00 -0.01 0.07 0.07 7 1 0.09 -0.21 0.04 0.42 0.25 0.35 0.02 -0.55 -0.31 8 17 -0.14 -0.03 -0.10 0.06 0.02 0.01 -0.01 0.00 0.00 9 1 0.30 0.28 0.24 -0.33 0.36 -0.22 0.09 0.75 -0.08 10 17 -0.09 0.06 -0.07 -0.09 0.04 -0.03 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1024.8385 1216.4520 1248.0130 Red. masses -- 1.1249 1.2284 1.6211 Frc consts -- 0.6961 1.0710 1.4876 IR Inten -- 7.0139 14.0257 6.9776 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.04 0.01 -0.05 0.00 0.03 0.05 0.01 -0.19 6 6 -0.05 -0.02 -0.05 0.04 0.04 -0.11 -0.06 -0.04 0.11 7 1 -0.14 0.70 0.26 0.23 -0.21 0.10 0.33 -0.32 0.83 8 17 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.20 0.60 0.08 0.40 -0.02 0.84 0.19 0.10 0.00 10 17 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1363.1119 3278.7066 3291.7920 Red. masses -- 1.9106 1.0910 1.0881 Frc consts -- 2.0917 6.9100 6.9466 IR Inten -- 19.7150 3.2723 5.0707 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 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 0.04 -0.01 0.19 0.07 -0.01 -0.04 -0.01 0.00 0.00 6 6 -0.05 0.07 -0.19 -0.01 -0.01 0.01 -0.07 -0.02 0.03 7 1 0.42 -0.28 0.58 0.15 0.05 -0.06 0.86 0.28 -0.38 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.34 0.03 -0.46 -0.84 0.15 0.48 0.15 -0.02 -0.09 10 17 -0.01 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 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 258.79526 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2464.118653093.922723709.65861 X -0.48254 0.73232 -0.48048 Y 0.77755 0.61070 0.14991 Z -0.40321 0.30126 0.86410 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03515 0.02799 0.02335 Rotational constants (GHZ): 0.73241 0.58332 0.48650 Zero-point vibrational energy 104995.7 (Joules/Mol) 25.09457 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.73 92.42 166.23 187.30 207.29 (Kelvin) 221.39 246.84 293.84 393.19 427.88 445.76 480.16 572.82 769.84 837.39 987.47 1027.65 1387.92 1474.51 1750.20 1795.61 1961.21 4717.32 4736.15 Zero-point correction= 0.039991 (Hartree/Particle) Thermal correction to Energy= 0.050979 Thermal correction to Enthalpy= 0.051923 Thermal correction to Gibbs Free Energy= 0.000682 Sum of electronic and zero-point Energies= -3868.231350 Sum of electronic and thermal Energies= -3868.220363 Sum of electronic and thermal Enthalpies= -3868.219418 Sum of electronic and thermal Free Energies= -3868.270660 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.990 34.585 107.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.552 Rotational 0.889 2.981 31.714 Vibrational 30.212 28.624 33.579 Vibration 1 0.596 1.977 4.716 Vibration 2 0.597 1.971 4.323 Vibration 3 0.608 1.937 3.174 Vibration 4 0.612 1.923 2.943 Vibration 5 0.616 1.909 2.749 Vibration 6 0.619 1.898 2.624 Vibration 7 0.626 1.877 2.418 Vibration 8 0.640 1.834 2.095 Vibration 9 0.676 1.723 1.575 Vibration 10 0.691 1.679 1.432 Vibration 11 0.699 1.655 1.363 Vibration 12 0.715 1.608 1.242 Vibration 13 0.764 1.474 0.970 Vibration 14 0.890 1.172 0.576 Vibration 15 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.485824D+00 -0.313521 -0.721908 Total V=0 0.120476D+19 18.080902 41.632816 Vib (Bot) 0.155952D-14 -14.807009 -34.094399 Vib (Bot) 1 0.392655D+01 0.594011 1.367761 Vib (Bot) 2 0.321318D+01 0.506934 1.167260 Vib (Bot) 3 0.177054D+01 0.248106 0.571286 Vib (Bot) 4 0.156596D+01 0.194781 0.448501 Vib (Bot) 5 0.140974D+01 0.149139 0.343405 Vib (Bot) 6 0.131629D+01 0.119352 0.274818 Vib (Bot) 7 0.117407D+01 0.069693 0.160475 Vib (Bot) 8 0.974735D+00 -0.011113 -0.025589 Vib (Bot) 9 0.706011D+00 -0.151189 -0.348125 Vib (Bot) 10 0.640415D+00 -0.193539 -0.445639 Vib (Bot) 11 0.610404D+00 -0.214383 -0.493635 Vib (Bot) 12 0.558592D+00 -0.252906 -0.582337 Vib (Bot) 13 0.448296D+00 -0.348436 -0.802302 Vib (Bot) 14 0.297485D+00 -0.526535 -1.212392 Vib (Bot) 15 0.261287D+00 -0.582882 -1.342136 Vib (V=0) 0.386735D+04 3.587414 8.260325 Vib (V=0) 1 0.445826D+01 0.649165 1.494758 Vib (V=0) 2 0.375184D+01 0.574245 1.322248 Vib (V=0) 3 0.233979D+01 0.369177 0.850060 Vib (V=0) 4 0.214385D+01 0.331194 0.762603 Vib (V=0) 5 0.199578D+01 0.300113 0.691036 Vib (V=0) 6 0.190806D+01 0.280591 0.646085 Vib (V=0) 7 0.177610D+01 0.249468 0.574421 Vib (V=0) 8 0.159549D+01 0.202895 0.467184 Vib (V=0) 9 0.136513D+01 0.135174 0.311250 Vib (V=0) 10 0.131248D+01 0.118094 0.271922 Vib (V=0) 11 0.128905D+01 0.110268 0.253902 Vib (V=0) 12 0.124968D+01 0.096800 0.222890 Vib (V=0) 13 0.117154D+01 0.068758 0.158321 Vib (V=0) 14 0.108181D+01 0.034149 0.078631 Vib (V=0) 15 0.106416D+01 0.027005 0.062181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163640D+09 8.213890 18.913180 Rotational 0.190370D+07 6.279599 14.459311 Initial opt and freq check IR Spectrum 33 1 1 1 1 22 3 2 2 0 9 76 5 5 3 3322211111 97 6 4 1 2 6 18 8 3 9 319707543165 29 3 8 6 5 5 46 2 5 8 407342440643 XX X X X X X XX X X X XXXXXXXXXXXX X X X XX X XX X X XX X X X XX X X X XX X X X XX X X X XX 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 0.000002782 -0.000023622 0.000019765 2 17 0.000013705 -0.000001801 0.000002258 3 17 -0.000007287 0.000019426 0.000005365 4 17 -0.000000827 -0.000006134 -0.000003966 5 6 0.000057575 0.000018559 0.000009333 6 6 -0.000015147 -0.000023695 0.000040100 7 1 -0.000007440 0.000014260 -0.000003407 8 17 -0.000029576 0.000004220 -0.000030194 9 1 -0.000013261 -0.000017114 -0.000021020 10 17 -0.000000524 0.000015902 -0.000018234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057575 RMS 0.000019478 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.234600D+00 2 -0.667762D-02 0.287293D+00 3 -0.179574D-01 0.153679D-01 0.143502D+00 4 -0.155371D-01 0.749895D-02 -0.571386D-02 0.163692D-01 5 0.617821D-02 -0.487910D-01 0.300215D-01 -0.853183D-02 0.580274D-01 6 -0.691245D-02 0.267692D-01 -0.314760D-01 0.556540D-02 -0.403281D-01 7 -0.971443D-01 -0.133388D-01 -0.750400D-02 -0.312939D-02 0.370836D-02 8 -0.566299D-02 -0.156089D-01 0.477279D-03 0.594421D-02 -0.237957D-03 9 -0.688386D-02 -0.912934D-03 -0.150463D-01 -0.480854D-02 0.231129D-02 10 -0.720107D-01 0.108842D-01 0.255629D-01 0.772800D-03 -0.277177D-02 11 0.592434D-02 -0.165217D-01 -0.185511D-02 -0.505364D-02 0.609193D-03 12 0.300449D-01 -0.413962D-02 -0.287437D-01 0.477129D-02 0.359992D-02 13 -0.115286D-01 0.115355D-01 0.151911D-01 -0.686983D-03 0.793727D-03 14 0.249159D-02 -0.872963D-01 -0.423436D-01 0.231596D-03 -0.351914D-02 15 0.573171D-02 -0.787263D-01 -0.354349D-01 -0.100657D-02 0.229794D-02 16 -0.234796D-01 -0.990005D-02 0.152285D-02 0.163734D-02 -0.659359D-03 17 -0.280767D-02 -0.892620D-01 -0.395372D-03 0.277958D-03 -0.292919D-02 18 0.369064D-02 0.475407D-01 -0.254076D-01 0.326446D-03 0.237654D-02 19 -0.203188D-02 0.316059D-02 0.964879D-03 -0.399442D-04 0.713974D-05 20 -0.143777D-01 -0.122425D-01 0.100662D-01 0.744247D-03 -0.529544D-03 21 -0.279189D-02 -0.210851D-02 0.390412D-02 0.268903D-03 -0.320227D-03 22 -0.681553D-02 -0.897426D-03 -0.847777D-02 0.733158D-03 -0.733363D-03 23 -0.773006D-02 -0.395524D-02 -0.826333D-02 -0.866879D-03 -0.140198D-02 24 -0.555855D-02 -0.222540D-02 -0.830222D-02 0.551412D-03 -0.357105D-03 25 -0.107317D-02 -0.197354D-02 -0.278272D-03 0.970411D-04 0.247630D-03 26 0.119635D-01 -0.855741D-02 -0.121995D-01 -0.129796D-03 0.893779D-03 27 0.209612D-02 -0.307633D-02 -0.854807D-03 0.185788D-03 -0.127748D-03 28 -0.497915D-02 -0.291848D-03 -0.331046D-02 -0.216195D-03 0.176126D-02 29 0.106984D-01 -0.505791D-02 0.912403D-02 -0.114820D-03 -0.212162D-02 30 -0.145926D-02 0.151127D-02 -0.214049D-02 -0.140278D-03 0.525949D-03 6 7 8 9 10 6 0.358304D-01 7 -0.369925D-02 0.109397D+00 8 0.160624D-02 0.137159D-01 0.227905D-01 9 0.162653D-03 0.997944D-02 -0.282137D-02 0.115658D-01 10 0.394928D-02 -0.603127D-02 -0.326699D-04 0.256501D-02 0.826836D-01 11 0.448730D-02 0.473910D-03 0.872415D-03 0.509896D-03 -0.167107D-01 12 -0.419498D-02 0.348765D-02 0.116822D-02 0.312125D-02 -0.385271D-01 13 -0.158308D-02 -0.394023D-04 -0.289600D-02 -0.250439D-02 -0.459514D-03 14 0.225856D-02 -0.101143D-02 -0.705037D-03 -0.222942D-02 0.318658D-02 15 -0.522982D-02 -0.220288D-02 -0.460322D-02 -0.184695D-03 0.154223D-02 16 0.212751D-02 -0.461078D-02 -0.464369D-02 0.107011D-02 -0.488037D-02 17 0.579715D-02 0.274320D-03 -0.995387D-03 0.203345D-02 0.296684D-02 18 0.355723D-02 0.199333D-03 0.286230D-02 -0.469397D-03 0.331528D-02 19 0.826641D-04 0.298137D-03 -0.121576D-03 0.248204D-03 -0.171570D-02 20 -0.301678D-03 -0.259076D-03 -0.469754D-03 0.682188D-04 0.211737D-02 21 -0.985232D-04 0.203189D-03 -0.421510D-03 0.161149D-03 0.401503D-03 22 0.154419D-02 0.454973D-03 0.919019D-04 -0.478989D-03 0.175130D-02 23 -0.682902D-03 0.302130D-03 -0.274976D-03 0.364149D-04 0.487826D-03 24 0.198734D-02 -0.155963D-03 0.551967D-03 -0.131514D-03 0.101623D-02 25 -0.980180D-05 -0.925696D-03 -0.205842D-02 -0.156491D-02 -0.175882D-03 26 -0.560990D-04 -0.264239D-02 -0.109605D-02 -0.579392D-03 -0.473694D-03 27 -0.774604D-04 -0.685959D-03 -0.247579D-05 0.760394D-04 0.379617D-03 28 -0.106446D-02 0.173090D-02 -0.433663D-02 0.237793D-02 0.657199D-04 29 0.450281D-03 -0.122292D-02 -0.427491D-02 0.158385D-02 0.346002D-03 30 -0.460778D-03 0.378434D-03 0.118257D-02 0.745054D-03 -0.204982D-03 11 12 13 14 15 11 0.251398D-01 12 0.289612D-02 0.292529D-01 13 0.260919D-03 -0.222129D-02 0.456468D+00 14 0.124291D-02 -0.202827D-02 -0.447058D-01 0.185798D+00 15 -0.120405D-02 0.775407D-03 -0.153291D+00 0.259346D-01 0.539045D+00 16 0.896330D-02 0.756479D-03 -0.761190D-01 -0.670109D-02 0.446364D-01 17 -0.873588D-02 0.146332D-02 -0.779281D-02 -0.389693D-01 0.935744D-01 18 -0.326086D-02 0.182273D-02 0.440880D-01 0.197303D-01 -0.303314D+00 19 0.420097D-02 -0.639285D-04 0.266555D-02 -0.831948D-03 -0.308627D-02 20 -0.170184D-02 -0.162669D-02 0.218730D-02 0.347547D-02 -0.805414D-02 21 -0.819902D-03 -0.589772D-03 0.292163D-01 0.648258D-02 -0.123316D-01 22 0.100959D-02 0.101942D-02 -0.853192D-01 -0.508330D-02 -0.295031D-01 23 -0.837517D-03 -0.106272D-02 -0.188181D-01 -0.190988D-01 -0.862973D-02 24 -0.850713D-03 -0.195782D-02 -0.404140D-01 -0.295026D-02 -0.515157D-01 25 -0.589898D-04 0.803568D-04 -0.279580D+00 0.451894D-01 0.141032D+00 26 0.286504D-03 0.610271D-03 0.558618D-01 -0.386874D-01 -0.232561D-01 27 0.181419D-03 0.490842D-04 0.134207D+00 -0.202222D-01 -0.119669D+00 28 0.990290D-03 0.652141D-03 -0.540064D-02 0.723444D-02 -0.385252D-02 29 -0.353884D-03 -0.880552D-03 0.357337D-02 -0.223985D-02 0.266662D-02 30 -0.841022D-04 0.464920D-03 -0.226883D-01 0.153677D-01 -0.121403D-01 16 17 18 19 20 16 0.484519D+00 17 0.774000D-01 0.221903D+00 18 -0.126967D+00 -0.147808D+00 0.479297D+00 19 -0.293677D+00 -0.881634D-01 0.113148D+00 0.307815D+00 20 -0.921774D-01 -0.533039D-01 0.413155D-01 0.802195D-01 0.659571D-01 21 0.101446D+00 0.370078D-01 -0.886137D-01 -0.108887D+00 -0.458538D-01 22 -0.616168D-02 -0.628446D-02 -0.845139D-02 0.792200D-03 0.155692D-02 23 0.589047D-02 0.377381D-02 0.315399D-02 0.456244D-03 -0.977984D-03 24 -0.230659D-01 -0.796502D-02 -0.173422D-01 -0.517996D-03 0.172765D-02 25 0.255727D-02 0.111153D-02 -0.220923D-02 0.359658D-03 0.543624D-03 26 -0.123270D-01 0.296721D-02 0.971572D-02 -0.154239D-03 0.238110D-02 27 0.252636D-01 -0.135116D-02 -0.729884D-02 -0.109641D-02 -0.102088D-02 28 -0.797847D-01 0.230177D-01 -0.271403D-01 -0.144658D-01 0.194452D-01 29 0.341549D-01 -0.344482D-01 0.243737D-01 0.122666D-02 -0.258812D-02 30 -0.267899D-01 0.176433D-01 -0.422309D-01 -0.792569D-03 0.367963D-02 21 22 23 24 25 21 0.100411D+00 22 0.104482D-02 0.108616D+00 23 -0.928602D-03 0.191976D-01 0.199028D-01 24 0.116383D-02 0.675334D-01 0.152078D-01 0.792626D-01 25 -0.700338D-03 -0.151552D-01 0.214326D-03 0.137067D-04 0.293283D+00 26 0.330410D-02 -0.777248D-02 0.260955D-02 -0.154151D-02 -0.429257D-01 27 -0.347651D-02 -0.243475D-01 -0.633648D-03 -0.150189D-02 -0.136063D+00 28 -0.202016D-01 0.110421D-02 0.866459D-03 0.597649D-03 0.613218D-03 29 0.365801D-02 -0.108494D-02 0.260345D-03 -0.159743D-02 -0.289814D-03 30 -0.530338D-03 0.116923D-03 0.180271D-02 -0.166246D-02 -0.300244D-03 26 27 28 29 30 26 0.395159D-01 27 0.261278D-01 0.132137D+00 28 -0.140003D-02 0.614959D-04 0.101332D+00 29 -0.313143D-03 0.125259D-03 -0.472868D-01 0.511373D-01 30 -0.212522D-02 0.616379D-03 0.518801D-01 -0.395038D-01 0.573389D-01 Leave Link 716 at Sat Feb 6 19:56:45 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040520 RMS 0.000014684 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 --- 0.00493 0.01825 0.02087 0.02442 0.02932 Eigenvalues --- 0.03677 0.04253 0.04901 0.05852 0.06411 Eigenvalues --- 0.08500 0.09734 0.10103 0.11231 0.11570 Eigenvalues --- 0.12680 0.15607 0.16347 0.17542 0.19336 Eigenvalues --- 0.20196 0.35853 0.37890 0.382281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 59.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057326 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36445 0.00000 0.00000 -0.00003 -0.00003 4.36442 R2 4.21992 0.00000 0.00000 0.00012 0.00012 4.22005 R3 4.26284 0.00000 0.00000 0.00002 0.00002 4.26286 R4 3.52055 -0.00001 0.00000 0.00010 0.00010 3.52066 R5 3.60767 0.00002 0.00000 0.00004 0.00004 3.60771 R6 2.66919 -0.00003 0.00000 -0.00009 -0.00009 2.66910 R7 3.50194 -0.00004 0.00000 -0.00034 -0.00034 3.50159 R8 2.03789 0.00000 0.00000 0.00000 0.00000 2.03789 R9 2.03475 0.00000 0.00000 0.00000 0.00000 2.03474 R10 3.50709 0.00002 0.00000 0.00012 0.00012 3.50721 A1 1.65881 0.00002 0.00000 0.00027 0.00027 1.65907 A2 1.64812 -0.00001 0.00000 -0.00014 -0.00014 1.64798 A3 1.95871 0.00001 0.00000 0.00029 0.00029 1.95900 A4 2.68699 0.00000 0.00000 0.00011 0.00011 2.68710 A5 1.64589 -0.00003 0.00000 -0.00054 -0.00054 1.64534 A6 1.69440 -0.00003 0.00000 -0.00020 -0.00020 1.69420 A7 1.96254 0.00001 0.00000 0.00026 0.00026 1.96281 A8 1.54446 0.00001 0.00000 -0.00005 -0.00005 1.54441 A9 2.00480 0.00001 0.00000 0.00020 0.00020 2.00500 A10 1.99565 -0.00003 0.00000 -0.00047 -0.00047 1.99518 A11 2.06323 0.00000 0.00000 0.00001 0.00001 2.06324 A12 2.14097 -0.00001 0.00000 -0.00018 -0.00018 2.14079 A13 1.93346 0.00001 0.00000 0.00028 0.00028 1.93374 A14 1.96220 0.00002 0.00000 0.00011 0.00011 1.96231 A15 2.17044 0.00000 0.00000 0.00012 0.00012 2.17056 A16 2.11082 0.00001 0.00000 -0.00007 -0.00007 2.11075 A17 2.07239 0.00000 0.00000 0.00022 0.00022 2.07261 A18 1.90253 -0.00002 0.00000 -0.00027 -0.00027 1.90226 D1 0.94962 0.00000 0.00000 -0.00034 -0.00034 0.94928 D2 -1.31418 -0.00001 0.00000 -0.00049 -0.00049 -1.31467 D3 2.64672 0.00001 0.00000 -0.00024 -0.00024 2.64647 D4 0.38292 0.00001 0.00000 -0.00039 -0.00039 0.38252 D5 -0.88325 0.00000 0.00000 -0.00047 -0.00047 -0.88372 D6 3.13614 -0.00001 0.00000 -0.00062 -0.00062 3.13552 D7 1.51782 0.00000 0.00000 -0.00104 -0.00104 1.51678 D8 -2.40662 0.00000 0.00000 -0.00121 -0.00121 -2.40783 D9 -2.72119 -0.00001 0.00000 -0.00069 -0.00069 -2.72188 D10 -0.36244 -0.00002 0.00000 -0.00086 -0.00086 -0.36330 D11 -0.17538 0.00000 0.00000 -0.00063 -0.00063 -0.17600 D12 2.18337 -0.00001 0.00000 -0.00080 -0.00080 2.18257 D13 0.09163 0.00000 0.00000 0.00006 0.00006 0.09168 D14 -2.34524 0.00002 0.00000 0.00034 0.00034 -2.34490 D15 2.62783 0.00000 0.00000 0.00036 0.00036 2.62819 D16 0.19096 0.00002 0.00000 0.00065 0.00065 0.19160 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001718 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-6.891511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3096 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2331 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2558 -DE/DX = 0.0 ! ! R4 R(1,5) 1.863 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9091 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4125 -DE/DX = 0.0 ! ! R7 R(5,8) 1.8531 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0767 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.0426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 94.4306 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.2255 -DE/DX = 0.0 ! ! A4 A(2,1,6) 153.9533 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.3023 -DE/DX = 0.0 ! ! A6 A(3,1,6) 97.0817 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4454 -DE/DX = 0.0 ! ! A8 A(4,1,6) 88.491 -DE/DX = 0.0 ! ! A9 A(1,5,8) 114.8666 -DE/DX = 0.0 ! ! A10 A(1,5,9) 114.3423 -DE/DX = 0.0 ! ! A11 A(6,5,8) 118.2145 -DE/DX = 0.0 ! ! A12 A(6,5,9) 122.6684 -DE/DX = 0.0 ! ! A13 A(8,5,9) 110.779 -DE/DX = 0.0 ! ! A14 A(1,6,7) 112.4257 -DE/DX = 0.0 ! ! A15 A(1,6,10) 124.357 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.9412 -DE/DX = 0.0 ! ! A17 A(5,6,10) 118.739 -DE/DX = 0.0 ! ! A18 A(7,6,10) 109.0069 -DE/DX = 0.0 ! ! D1 D(2,1,5,8) 54.4094 -DE/DX = 0.0 ! ! D2 D(2,1,5,9) -75.2967 -DE/DX = 0.0 ! ! D3 D(3,1,5,8) 151.6456 -DE/DX = 0.0 ! ! D4 D(3,1,5,9) 21.9395 -DE/DX = 0.0 ! ! D5 D(4,1,5,8) -50.6066 -DE/DX = 0.0 ! ! D6 D(4,1,5,9) 179.6873 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 86.9644 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -137.8894 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -155.9127 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -20.7665 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -10.0483 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) 125.0979 -DE/DX = 0.0 ! ! D13 D(8,5,6,7) 5.2498 -DE/DX = 0.0 ! ! D14 D(8,5,6,10) -134.3726 -DE/DX = 0.0 ! ! D15 D(9,5,6,7) 150.5635 -DE/DX = 0.0 ! ! 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CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 2 minutes 15.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:56:45 2010.