Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3491527.cx1/Gau-17051.inp -scrdir=/tmp/pbs.3491527.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 17052. 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/9.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 19:28:55 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ni -1.01515 0.18182 0. Cl -1.01515 -2.09818 0. Cl -3.29515 0.18182 0.00442 Cl 1.26484 0.18182 -0.00442 X -1.01515 2.47182 0. C -1.00289 2.47529 0.77383 C -1.002 2.48271 -0.72615 Cl 0.47002 2.49478 -1.69084 Cl -2.59714 2.4785 -1.46986 Cl -2.53723 2.46343 1.63595 Cl 0.5115 2.47835 1.6706 NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 35 35 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 34.9688527 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 3 3 3 3 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 -8.1650000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:28:55 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 2.4205 estimate D2E/DX2 ! ! R5 R(1,6) 2.4128 estimate D2E/DX2 ! ! R6 R(5,6) 1.5 estimate D2E/DX2 ! ! R7 R(5,9) 1.76 estimate D2E/DX2 ! ! R8 R(5,10) 1.76 estimate D2E/DX2 ! ! R9 R(6,7) 1.76 estimate D2E/DX2 ! ! R10 R(6,8) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 161.3532 estimate D2E/DX2 ! ! A4 A(2,1,6) 162.4818 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.2547 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.3458 estimate D2E/DX2 ! ! A7 A(4,1,5) 89.7453 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.6542 estimate D2E/DX2 ! ! A9 A(1,5,9) 98.3836 estimate D2E/DX2 ! ! A10 A(1,5,10) 99.724 estimate D2E/DX2 ! ! A11 A(6,5,9) 119.3662 estimate D2E/DX2 ! ! A12 A(6,5,10) 120.5973 estimate D2E/DX2 ! ! A13 A(9,5,10) 120.0365 estimate D2E/DX2 ! ! A14 A(1,6,7) 100.1401 estimate D2E/DX2 ! ! A15 A(1,6,8) 96.8893 estimate D2E/DX2 ! ! A16 A(5,6,7) 123.274 estimate D2E/DX2 ! ! A17 A(5,6,8) 114.9612 estimate D2E/DX2 ! ! A18 A(7,6,8) 121.7649 estimate D2E/DX2 ! ! D1 D(2,1,5,9) -62.7396 estimate D2E/DX2 ! ! D2 D(2,1,5,10) 59.848 estimate D2E/DX2 ! ! D3 D(3,1,5,9) 28.0151 estimate D2E/DX2 ! ! D4 D(3,1,5,10) 150.6027 estimate D2E/DX2 ! ! D5 D(4,1,5,9) -151.9849 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -29.3973 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -57.0789 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 66.9967 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -148.1747 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -24.0991 estimate D2E/DX2 ! ! D11 D(4,1,6,7) 31.8253 estimate D2E/DX2 ! ! D12 D(4,1,6,8) 155.9009 estimate D2E/DX2 ! ! D13 D(9,5,6,7) 179.9998 estimate D2E/DX2 ! ! D14 D(9,5,6,8) 0.0001 estimate D2E/DX2 ! ! D15 D(10,5,6,7) 0.0003 estimate D2E/DX2 ! ! D16 D(10,5,6,8) -179.9995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:28:55 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015151 0.181818 0.000000 2 17 0 -1.015151 -2.098182 0.000000 3 17 0 -3.295147 0.181818 0.004421 4 17 0 1.264844 0.181818 -0.004421 5 6 0 -1.002892 2.475287 0.773827 6 6 0 -1.001996 2.482714 -0.726154 7 17 0 0.470023 2.494775 -1.690838 8 17 0 -2.597137 2.478503 -1.469865 9 17 0 -2.537235 2.463429 1.635949 10 17 0 0.511502 2.478354 1.670600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 3.224407 4.560000 0.000000 5 C 2.420528 4.638488 3.332629 3.317876 0.000000 6 C 2.412798 4.638111 3.329625 3.309620 1.500000 7 Cl 3.227142 5.114678 4.732883 2.970776 2.871312 8 Cl 3.152450 5.060556 2.817001 4.726223 2.752414 9 Cl 3.193558 5.079503 2.905522 4.727829 1.760000 10 Cl 3.224229 5.105512 4.747716 2.940629 1.760000 6 7 8 9 10 6 C 0.000000 7 Cl 1.760000 0.000000 8 Cl 1.760000 3.075153 0.000000 9 Cl 2.817243 4.484650 3.106428 0.000000 10 Cl 2.834629 3.361734 4.418841 3.048970 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4720238 0.4367565 0.3442922 Leave Link 202 at Sat Feb 6 19:28:55 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1871.7434007936 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 19:28:55 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82486 NUsed= 87004 NTot= 87036 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:28:55 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 19:28:55 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4782.90815510601 Leave Link 401 at Sat Feb 6 19:28:57 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. 86901 words used for storage of precomputed grid. IEnd= 163855 IEndB= 163855 NGot= 33554432 MDV= 33426400 LenX= 33426400 LenY= 33406915 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4781.60943793185 DIIS: error= 2.06D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4781.60943793185 IErMin= 1 ErrMin= 2.06D-01 ErrMax= 2.06D-01 EMaxC= 1.00D-01 BMatC= 2.17D+00 BMatP= 2.17D+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= 0.293 Goal= None Shift= 0.000 GapD= 0.293 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.45D-02 MaxDP=8.28D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.14D-03 CP: 9.93D-01 E= -4782.13028864577 Delta-E= -0.520850713917 Rises=F Damp=T DIIS: error= 1.08D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4782.13028864577 IErMin= 2 ErrMin= 1.08D-01 ErrMax= 1.08D-01 EMaxC= 1.00D-01 BMatC= 7.06D-01 BMatP= 2.17D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.124D+01 0.224D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=1.73D-02 MaxDP=3.21D-01 DE=-5.21D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 8.26D-03 CP: 9.43D-01 3.00D+00 E= -4779.15811391970 Delta-E= 2.972174726067 Rises=F Damp=F DIIS: error= 4.80D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4782.13028864577 IErMin= 2 ErrMin= 1.08D-01 ErrMax= 4.80D-01 EMaxC= 1.00D-01 BMatC= 6.45D+00 BMatP= 7.06D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.644D+00 0.174D-01 0.339D+00 Coeff: 0.644D+00 0.174D-01 0.339D+00 Gap= -0.006 Goal= None Shift= 0.000 RMSDP=1.28D-02 MaxDP=4.17D-01 DE= 2.97D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.42D-03 CP: 9.63D-01 2.86D+00 2.78D-01 E= -4782.47558132088 Delta-E= -3.317467401178 Rises=F Damp=F DIIS: error= 1.18D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4782.47558132088 IErMin= 2 ErrMin= 1.08D-01 ErrMax= 1.18D-01 EMaxC= 1.00D-01 BMatC= 5.95D-01 BMatP= 7.06D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-Com: -0.882D+00 0.168D+01-0.551D-01 0.257D+00 Coeff-En: 0.331D+00 0.613D-02 0.000D+00 0.663D+00 Coeff: 0.331D+00 0.613D-02 0.000D+00 0.663D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=7.63D-03 MaxDP=1.51D-01 DE=-3.32D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.36D-03 CP: 9.84D-01 1.48D+00 1.77D-01 5.70D-01 E= -4782.79162341437 Delta-E= -0.316042093485 Rises=F Damp=F DIIS: error= 4.24D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4782.79162341437 IErMin= 5 ErrMin= 4.24D-02 ErrMax= 4.24D-02 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 5.95D-01 IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 Coeff-Com: -0.433D+00 0.730D+00-0.375D-01 0.227D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.271D+00 0.729D+00 Coeff: -0.250D+00 0.421D+00-0.216D-01 0.246D+00 0.604D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.12D-03 MaxDP=1.32D-01 DE=-3.16D-01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-03 CP: 9.70D-01 2.08D+00 2.31D-01 8.07D-01 2.76D-01 E= -4782.84282066246 Delta-E= -0.051197248089 Rises=F Damp=F DIIS: error= 1.91D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4782.84282066246 IErMin= 6 ErrMin= 1.91D-02 ErrMax= 1.91D-02 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 1.05D-01 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: -0.198D+00 0.293D+00-0.768D-02-0.202D-01 0.406D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.379D+00 0.621D+00 Coeff: -0.160D+00 0.237D+00-0.621D-02-0.163D-01 0.401D+00 0.544D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=6.94D-02 DE=-5.12D-02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.13D-04 CP: 9.74D-01 2.05D+00 2.27D-01 7.81D-01 5.69D-01 CP: 5.80D-01 E= -4782.87932744997 Delta-E= -0.036506787515 Rises=F Damp=F DIIS: error= 2.17D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4782.87932744997 IErMin= 6 ErrMin= 1.91D-02 ErrMax= 2.17D-02 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.374D-02 0.103D-01 0.102D-02-0.102D+00 0.211D+00 0.393D+00 Coeff-Com: 0.490D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.162D+00 0.644D-01 Coeff-En: 0.774D+00 Coeff: -0.303D-02 0.832D-02 0.822D-03-0.823D-01 0.202D+00 0.330D+00 Coeff: 0.544D+00 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=2.69D-02 DE=-3.65D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.61D-04 CP: 9.77D-01 1.75D+00 2.02D-01 6.86D-01 5.97D-01 CP: 7.84D-01 5.36D-01 E= -4782.89038962716 Delta-E= -0.011062177191 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4782.89038962716 IErMin= 8 ErrMin= 1.29D-02 ErrMax= 1.29D-02 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 2.29D-02 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 Coeff-Com: -0.444D-01 0.539D-01 0.862D-03-0.253D-01 0.936D-01 0.105D+00 Coeff-Com: 0.315D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.313D+00 0.687D+00 Coeff: -0.387D-01 0.470D-01 0.750D-03-0.221D-01 0.815D-01 0.912D-01 Coeff: 0.314D+00 0.526D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.56D-04 MaxDP=1.29D-02 DE=-1.11D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 9.75D-01 1.90D+00 2.16D-01 7.29D-01 6.09D-01 CP: 7.35D-01 6.33D-01 4.43D-01 E= -4782.89435917096 Delta-E= -0.003969543797 Rises=F Damp=F DIIS: error= 4.41D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4782.89435917096 IErMin= 9 ErrMin= 4.41D-03 ErrMax= 4.41D-03 EMaxC= 1.00D-01 BMatC= 9.94D-04 BMatP= 7.57D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: -0.420D-02 0.417D-02 0.437D-03-0.441D-02-0.405D-02-0.375D-01 Coeff-Com: 0.111D+00 0.352D+00 0.583D+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 0.213D+00 0.787D+00 Coeff: -0.402D-02 0.399D-02 0.418D-03-0.422D-02-0.387D-02-0.359D-01 Coeff: 0.106D+00 0.346D+00 0.592D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=4.58D-03 DE=-3.97D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 9.76D-01 1.85D+00 2.12D-01 7.15D-01 6.17D-01 CP: 7.43D-01 6.86D-01 6.54D-01 7.14D-01 E= -4782.89500603526 Delta-E= -0.000646864303 Rises=F Damp=F DIIS: error= 5.45D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4782.89500603526 IErMin=10 ErrMin= 5.45D-04 ErrMax= 5.45D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 9.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 Coeff-Com: -0.124D-02 0.122D-02 0.636D-04 0.200D-03-0.589D-02-0.173D-01 Coeff-Com: 0.214D-01 0.837D-01 0.214D+00 0.704D+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 0.204D-01 0.980D+00 Coeff: -0.123D-02 0.121D-02 0.633D-04 0.199D-03-0.586D-02-0.172D-01 Coeff: 0.213D-01 0.832D-01 0.213D+00 0.705D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=8.55D-04 DE=-6.47D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 9.76D-01 1.86D+00 2.13D-01 7.17D-01 6.16D-01 CP: 7.45D-01 6.92D-01 6.45D-01 8.19D-01 9.64D-01 E= -4782.89501828595 Delta-E= -0.000012250693 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4782.89501828595 IErMin=11 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.380D-03-0.481D-03-0.234D-05 0.981D-05-0.188D-02-0.218D-02 Coeff-Com: -0.289D-02-0.919D-02 0.925D-02 0.358D+00 0.649D+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 0.117D+00 0.883D+00 Coeff: 0.380D-03-0.481D-03-0.234D-05 0.979D-05-0.188D-02-0.217D-02 Coeff: -0.289D-02-0.918D-02 0.924D-02 0.358D+00 0.649D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.85D-04 DE=-1.23D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 6.62D-06 CP: 9.76D-01 1.85D+00 2.12D-01 7.17D-01 6.15D-01 CP: 7.46D-01 6.98D-01 6.50D-01 8.38D-01 1.14D+00 CP: 9.04D-01 E= -4782.89502002675 Delta-E= -0.000001740797 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4782.89502002675 IErMin=12 ErrMin= 9.75D-05 ErrMax= 9.75D-05 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.277D-03 0.235D-04-0.206D-03 0.586D-03 0.830D-03 Coeff-Com: -0.152D-02-0.246D-02-0.174D-01-0.531D-02 0.910D-01 0.935D+00 Coeff: 0.201D-03-0.277D-03 0.235D-04-0.206D-03 0.586D-03 0.830D-03 Coeff: -0.152D-02-0.246D-02-0.174D-01-0.531D-02 0.910D-01 0.935D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.68D-04 DE=-1.74D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.48D-06 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 6.99D-01 6.55D-01 8.52D-01 1.22D+00 CP: 1.09D+00 1.35D+00 E= -4782.89502052567 Delta-E= -0.000000498913 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4782.89502052567 IErMin=13 ErrMin= 4.36D-05 ErrMax= 4.36D-05 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 4.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-04 0.615D-04 0.419D-05-0.833D-04 0.584D-03 0.704D-03 Coeff-Com: 0.840D-03 0.131D-03-0.236D-02-0.633D-01-0.968D-01 0.174D+00 Coeff-Com: 0.986D+00 Coeff: -0.746D-04 0.615D-04 0.419D-05-0.833D-04 0.584D-03 0.704D-03 Coeff: 0.840D-03 0.131D-03-0.236D-02-0.633D-01-0.968D-01 0.174D+00 Coeff: 0.986D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=1.25D-04 DE=-4.99D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 7.00D-01 6.55D-01 8.65D-01 1.27D+00 CP: 1.19D+00 1.69D+00 1.44D+00 E= -4782.89502064898 Delta-E= -0.000000123311 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4782.89502064898 IErMin=14 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 7.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.100D-03-0.305D-05-0.655D-04 0.259D-03 0.250D-03 Coeff-Com: 0.215D-02 0.237D-02 0.822D-02-0.470D-01-0.121D+00-0.289D+00 Coeff-Com: 0.790D+00 0.653D+00 Coeff: -0.100D-03 0.100D-03-0.305D-05-0.655D-04 0.259D-03 0.250D-03 Coeff: 0.215D-02 0.237D-02 0.822D-02-0.470D-01-0.121D+00-0.289D+00 Coeff: 0.790D+00 0.653D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=9.12D-05 DE=-1.23D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 9.10D-07 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 7.00D-01 6.55D-01 8.72D-01 1.30D+00 CP: 1.26D+00 1.92D+00 1.89D+00 1.06D+00 E= -4782.89502067623 Delta-E= -0.000000027248 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4782.89502067623 IErMin=15 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-04 0.229D-04 0.567D-06-0.736D-04 0.102D-03 0.652D-04 Coeff-Com: 0.159D-02 0.256D-02 0.630D-02-0.193D-01-0.625D-01-0.202D+00 Coeff-Com: 0.314D+00 0.401D+00 0.559D+00 Coeff: -0.297D-04 0.229D-04 0.567D-06-0.736D-04 0.102D-03 0.652D-04 Coeff: 0.159D-02 0.256D-02 0.630D-02-0.193D-01-0.625D-01-0.202D+00 Coeff: 0.314D+00 0.401D+00 0.559D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=2.89D-05 DE=-2.72D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.94D-07 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 7.00D-01 6.55D-01 8.73D-01 1.30D+00 CP: 1.28D+00 1.97D+00 2.02D+00 1.21D+00 9.18D-01 E= -4782.89502068483 Delta-E= -0.000000008609 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4782.89502068483 IErMin=16 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 8.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04 0.196D-04 0.480D-07-0.616D-05-0.177D-04-0.279D-04 Coeff-Com: 0.203D-03 0.574D-03 0.111D-02 0.482D-02 0.390D-02-0.286D-01 Coeff-Com: -0.339D-01-0.604D-03 0.121D+00 0.932D+00 Coeff: -0.158D-04 0.196D-04 0.480D-07-0.616D-05-0.177D-04-0.279D-04 Coeff: 0.203D-03 0.574D-03 0.111D-02 0.482D-02 0.390D-02-0.286D-01 Coeff: -0.339D-01-0.604D-03 0.121D+00 0.932D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.69D-07 MaxDP=8.66D-06 DE=-8.61D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 7.00D-01 6.55D-01 8.73D-01 1.30D+00 CP: 1.28D+00 1.99D+00 2.09D+00 1.28D+00 1.04D+00 CP: 1.21D+00 E= -4782.89502068537 Delta-E= -0.000000000540 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4782.89502068537 IErMin=17 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-06 0.328D-06-0.347D-07 0.414D-05-0.592D-05-0.127D-04 Coeff-Com: -0.967D-04-0.720D-04-0.430D-03 0.218D-02 0.599D-02 0.144D-01 Coeff-Com: -0.324D-01-0.349D-01-0.263D-01 0.193D+00 0.879D+00 Coeff: -0.183D-06 0.328D-06-0.347D-07 0.414D-05-0.592D-05-0.127D-04 Coeff: -0.967D-04-0.720D-04-0.430D-03 0.218D-02 0.599D-02 0.144D-01 Coeff: -0.324D-01-0.349D-01-0.263D-01 0.193D+00 0.879D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=4.62D-06 DE=-5.40D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 6.43D-08 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 7.00D-01 6.55D-01 8.73D-01 1.30D+00 CP: 1.28D+00 1.99D+00 2.09D+00 1.30D+00 1.08D+00 CP: 1.41D+00 1.47D+00 E= -4782.89502068557 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4782.89502068557 IErMin=18 ErrMin= 7.03D-07 ErrMax= 7.03D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-05-0.541D-05-0.267D-07 0.281D-05 0.121D-05-0.333D-05 Coeff-Com: -0.683D-04-0.123D-03-0.363D-03-0.651D-03 0.342D-03 0.106D-01 Coeff-Com: -0.158D-02-0.731D-02-0.272D-01-0.133D+00 0.310D+00 0.850D+00 Coeff: 0.424D-05-0.541D-05-0.267D-07 0.281D-05 0.121D-05-0.333D-05 Coeff: -0.683D-04-0.123D-03-0.363D-03-0.651D-03 0.342D-03 0.106D-01 Coeff: -0.158D-02-0.731D-02-0.272D-01-0.133D+00 0.310D+00 0.850D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=3.94D-06 DE=-2.00D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 9.76D-01 1.85D+00 2.12D-01 7.16D-01 6.15D-01 CP: 7.46D-01 7.00D-01 6.55D-01 8.73D-01 1.30D+00 CP: 1.28D+00 1.99D+00 2.09D+00 1.30D+00 1.09D+00 CP: 1.52D+00 1.96D+00 1.58D+00 E= -4782.89502068570 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4782.89502068570 IErMin=19 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05 0.239D-05 0.208D-08-0.287D-05 0.349D-05 0.168D-04 Coeff-Com: 0.650D-04-0.892D-05 0.280D-03-0.176D-02-0.479D-02-0.108D-01 Coeff-Com: 0.250D-01 0.294D-01 0.211D-01-0.205D+00-0.810D+00 0.163D+00 Coeff-Com: 0.179D+01 Coeff: -0.110D-05 0.239D-05 0.208D-08-0.287D-05 0.349D-05 0.168D-04 Coeff: 0.650D-04-0.892D-05 0.280D-03-0.176D-02-0.479D-02-0.108D-01 Coeff: 0.250D-01 0.294D-01 0.211D-01-0.205D+00-0.810D+00 0.163D+00 Coeff: 0.179D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=9.01D-06 DE=-1.21D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4782.89502068596 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4782.89502068596 IErMin=20 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 8.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-06 0.119D-06 0.136D-07-0.702D-06 0.171D-06 0.336D-05 Coeff-Com: 0.268D-04 0.423D-04 0.150D-03 0.599D-04-0.413D-03-0.512D-02 Coeff-Com: 0.375D-02 0.282D-02 0.416D-02 0.329D-01-0.155D+00-0.163D+00 Coeff-Com: 0.623D-01 0.122D+01 Coeff: -0.365D-06 0.119D-06 0.136D-07-0.702D-06 0.171D-06 0.336D-05 Coeff: 0.268D-04 0.423D-04 0.150D-03 0.599D-04-0.413D-03-0.512D-02 Coeff: 0.375D-02 0.282D-02 0.416D-02 0.329D-01-0.155D+00-0.163D+00 Coeff: 0.623D-01 0.122D+01 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.49D-06 DE=-2.69D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 7.99D-08 CP: 1.00D+00 E= -4782.89502068597 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4782.89502068597 IErMin=20 ErrMin= 7.20D-08 ErrMax= 7.20D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-07 0.300D-07-0.900D-07-0.224D-06 0.539D-07 0.335D-05 Coeff-Com: 0.105D-04 0.314D-04 0.136D-03 0.228D-03-0.630D-03-0.409D-03 Coeff-Com: -0.124D-02-0.519D-03 0.196D-01 0.113D-01-0.491D-01-0.971D-01 Coeff-Com: 0.306D+00 0.812D+00 Coeff: -0.977D-07 0.300D-07-0.900D-07-0.224D-06 0.539D-07 0.335D-05 Coeff: 0.105D-04 0.314D-04 0.136D-03 0.228D-03-0.630D-03-0.409D-03 Coeff: -0.124D-02-0.519D-03 0.196D-01 0.113D-01-0.491D-01-0.971D-01 Coeff: 0.306D+00 0.812D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=3.04D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 5.71D-09 CP: 1.00D+00 1.08D+00 E= -4782.89502068599 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 9.92D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4782.89502068599 IErMin=20 ErrMin= 9.92D-09 ErrMax= 9.92D-09 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-07 0.552D-07-0.109D-06-0.653D-06-0.317D-05-0.274D-05 Coeff-Com: -0.125D-04 0.336D-04 0.135D-03 0.676D-03-0.666D-03-0.947D-03 Coeff-Com: -0.645D-03 0.734D-03 0.337D-01 0.103D-01-0.463D-01-0.120D+00 Coeff-Com: 0.352D+00 0.771D+00 Coeff: 0.368D-07 0.552D-07-0.109D-06-0.653D-06-0.317D-05-0.274D-05 Coeff: -0.125D-04 0.336D-04 0.135D-03 0.676D-03-0.666D-03-0.947D-03 Coeff: -0.645D-03 0.734D-03 0.337D-01 0.103D-01-0.463D-01-0.120D+00 Coeff: 0.352D+00 0.771D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=7.87D-08 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4782.89502069 A.U. after 22 cycles Convg = 0.4930D-08 -V/T = 2.0034 KE= 4.766604995120D+03 PE=-1.514697523933D+04 EE= 3.725731822726D+03 Leave Link 502 at Sat Feb 6 19:29:57 2010, MaxMem= 33554432 cpu: 59.7 (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 -- -297.93894-100.75861-100.75539-100.75481-100.75220 Alpha occ. eigenvalues -- -100.61956-100.61680-100.61574 -35.57174 -30.93322 Alpha occ. eigenvalues -- -30.93134 -30.89997 -10.19681 -10.19644 -9.32679 Alpha occ. eigenvalues -- -9.32360 -9.32309 -9.32039 -9.18488 -9.18318 Alpha occ. eigenvalues -- -9.18173 -7.10101 -7.09775 -7.09719 -7.09439 Alpha occ. eigenvalues -- -7.08755 -7.08717 -7.08432 -7.08400 -7.08386 Alpha occ. eigenvalues -- -7.08350 -7.08101 -7.08081 -6.95528 -6.95254 Alpha occ. eigenvalues -- -6.95176 -6.94838 -6.94692 -6.94592 -6.94555 Alpha occ. eigenvalues -- -6.94514 -6.94475 -3.92896 -2.51432 -2.51246 Alpha occ. eigenvalues -- -2.45495 -0.86059 -0.81233 -0.77432 -0.75318 Alpha occ. eigenvalues -- -0.62494 -0.62173 -0.61223 -0.60103 -0.47281 Alpha occ. eigenvalues -- -0.40744 -0.40310 -0.36148 -0.34887 -0.29761 Alpha occ. eigenvalues -- -0.26457 -0.25881 -0.25516 -0.25212 -0.25058 Alpha occ. eigenvalues -- -0.21945 -0.21778 -0.19123 -0.19025 -0.17148 Alpha occ. eigenvalues -- -0.16275 -0.15543 -0.15060 -0.12751 -0.12472 Alpha occ. eigenvalues -- -0.12243 -0.10782 -0.10466 -0.09974 -0.09716 Alpha virt. eigenvalues -- 0.02536 0.02645 0.05342 0.07500 0.08929 Alpha virt. eigenvalues -- 0.15404 0.16753 0.21091 0.22145 0.22443 Alpha virt. eigenvalues -- 0.25838 0.26522 0.32108 0.37862 0.40250 Alpha virt. eigenvalues -- 0.57957 0.58292 0.59282 0.59706 0.61356 Alpha virt. eigenvalues -- 0.64413 0.64946 0.68041 0.70501 0.71026 Alpha virt. eigenvalues -- 0.71680 0.72959 0.73955 0.76624 0.78085 Alpha virt. eigenvalues -- 0.79941 0.80029 0.80875 0.83037 0.83237 Alpha virt. eigenvalues -- 0.85757 0.87747 0.89346 0.91515 0.92419 Alpha virt. eigenvalues -- 0.92739 0.96761 0.98242 0.98654 1.02040 Alpha virt. eigenvalues -- 1.03755 1.05786 1.14626 1.38874 1.77159 Alpha virt. eigenvalues -- 1.79154 1.97323 3.17425 3.20362 3.27230 Alpha virt. eigenvalues -- 3.30137 3.31720 23.23230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.190394 0.142731 0.151431 0.149439 0.012290 0.009183 2 Cl 0.142731 17.336432 -0.038968 -0.038977 0.000272 0.000336 3 Cl 0.151431 -0.038968 17.528562 0.001985 -0.010483 -0.012716 4 Cl 0.149439 -0.038977 0.001985 17.485343 -0.012893 -0.011816 5 C 0.012290 0.000272 -0.010483 -0.012893 6.466305 -0.016247 6 C 0.009183 0.000336 -0.012716 -0.011816 -0.016247 6.473934 7 Cl -0.052537 -0.000118 -0.000009 -0.050966 -0.060375 0.150993 8 Cl -0.054181 -0.000129 -0.090958 0.000185 -0.086063 0.152471 9 Cl -0.050118 -0.000120 -0.066570 0.000171 0.156800 -0.074009 10 Cl -0.052363 -0.000112 0.000047 -0.056910 0.149252 -0.066198 7 8 9 10 1 Ni -0.052537 -0.054181 -0.050118 -0.052363 2 Cl -0.000118 -0.000129 -0.000120 -0.000112 3 Cl -0.000009 -0.090958 -0.066570 0.000047 4 Cl -0.050966 0.000185 0.000171 -0.056910 5 C -0.060375 -0.086063 0.156800 0.149252 6 C 0.150993 0.152471 -0.074009 -0.066198 7 Cl 16.795649 -0.046231 0.000931 0.011777 8 Cl -0.046231 16.876627 0.006501 0.001729 9 Cl 0.000931 0.006501 16.830745 -0.051367 10 Cl 0.011777 0.001729 -0.051367 16.821833 Mulliken atomic charges: 1 1 Ni 0.553732 2 Cl -0.401347 3 Cl -0.462320 4 Cl -0.465560 5 C -0.598859 6 C -0.605930 7 Cl 0.250886 8 Cl 0.240050 9 Cl 0.247036 10 Cl 0.242312 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.553732 2 Cl -0.401347 3 Cl -0.462320 4 Cl -0.465560 5 C -0.598859 6 C -0.605930 7 Cl 0.250886 8 Cl 0.240050 9 Cl 0.247036 10 Cl 0.242312 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 4781.9701 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8881 Y= 3.8176 Z= -0.0272 Tot= 6.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.1136 YY= -132.5685 ZZ= -119.3592 XY= -3.8342 XZ= -0.2065 YZ= -0.0425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0999 YY= 0.4453 ZZ= 13.6545 XY= -3.8342 XZ= -0.2065 YZ= -0.0425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 439.9249 YYY= -399.7179 ZZZ= -6.4557 XYY= 136.4160 XXY= -126.0585 XXZ= -1.6044 XZZ= 123.4244 YZZ= -137.4556 YYZ= -2.1769 XYZ= -0.8887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2671.2196 YYYY= -2926.1466 ZZZZ= -973.0404 XXXY= 394.5758 XXXZ= 10.8843 YYYX= 414.5776 YYYZ= -13.7745 ZZZX= 8.0893 ZZZY= -14.0561 XXYY= -892.5336 XXZZ= -550.0807 YYZZ= -651.4914 XXYZ= -2.5509 YYXZ= 1.3560 ZZXY= 144.7255 N-N= 1.871743400794D+03 E-N=-1.514697524079D+04 KE= 4.766604995120D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:29:57 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 19:29:57 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 19:29:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:30:05 2010, MaxMem= 33554432 cpu: 7.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92312861D+00 1.50194389D+00-1.07120571D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002305936 0.025231675 0.001335580 2 17 0.000004285 0.013191008 -0.000154102 3 17 -0.005183979 -0.032497422 0.003157581 4 17 0.001666921 -0.020533047 -0.001121050 5 6 0.007145364 -0.048183768 -0.094888181 6 6 -0.006051044 -0.048322776 0.097126320 7 17 0.002975779 0.023819857 -0.016877010 8 17 -0.003697207 0.034825758 -0.035094038 9 17 -0.004135485 0.027433954 0.026252204 10 17 0.004969431 0.025034763 0.020262697 ------------------------------------------------------------------- Cartesian Forces: Max 0.097126320 RMS 0.032330657 Leave Link 716 at Sat Feb 6 19:30:05 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065640104 RMS 0.025178440 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 = .25178D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00940 0.01336 0.01484 0.03331 0.04173 Eigenvalues --- 0.05662 0.06315 0.07841 0.08787 0.11303 Eigenvalues --- 0.11303 0.11303 0.14141 0.14307 0.15499 Eigenvalues --- 0.22011 0.25000 0.25000 0.25000 0.29539 Eigenvalues --- 0.29539 0.29539 0.29539 0.320871000.00000 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=-1.08321378D-01 EMin= 9.40471334D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.08533323 RMS(Int)= 0.00327228 Iteration 2 RMS(Cart)= 0.00326506 RMS(Int)= 0.00124299 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00124299 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 -0.01319 0.00000 -0.02624 -0.02624 4.28234 R2 4.30858 0.00519 0.00000 0.01032 0.01032 4.31890 R3 4.30858 0.00167 0.00000 0.00332 0.00332 4.31190 R4 4.57414 0.00440 0.00000 0.01850 0.01859 4.59272 R5 4.55953 0.01276 0.00000 0.03675 0.03662 4.59614 R6 2.83459 -0.05205 0.00000 -0.05927 -0.05919 2.77540 R7 3.32592 0.01628 0.00000 0.01775 0.01775 3.34367 R8 3.32592 0.01464 0.00000 0.01597 0.01597 3.34189 R9 3.32592 0.01190 0.00000 0.01298 0.01298 3.33890 R10 3.32592 0.01810 0.00000 0.01973 0.01973 3.34565 A1 1.57080 -0.04478 0.00000 -0.05708 -0.05727 1.51352 A2 1.57080 -0.02677 0.00000 -0.03887 -0.03882 1.53198 A3 2.81614 0.00673 0.00000 0.00907 0.00895 2.82509 A4 2.83584 0.00639 0.00000 0.00835 0.00825 2.84409 A5 1.57524 0.04432 0.00000 0.05544 0.05582 1.63106 A6 1.57683 0.04543 0.00000 0.06228 0.06243 1.63926 A7 1.56635 0.02283 0.00000 0.03271 0.03280 1.59915 A8 1.56476 0.02341 0.00000 0.03183 0.03198 1.59674 A9 1.71712 0.03629 0.00000 0.06831 0.06759 1.78470 A10 1.74051 0.01157 0.00000 0.04625 0.04513 1.78565 A11 2.08333 0.02018 0.00000 0.03015 0.02735 2.11068 A12 2.10482 0.00384 0.00000 0.00621 0.00416 2.10898 A13 2.09503 -0.02402 0.00000 -0.03636 -0.03996 2.05507 A14 1.74777 0.01209 0.00000 0.04550 0.04444 1.79221 A15 1.69104 0.04766 0.00000 0.09016 0.08910 1.78013 A16 2.15154 0.00107 0.00000 0.00126 -0.00058 2.15095 A17 2.00645 0.02817 0.00000 0.04278 0.03995 2.04640 A18 2.12520 -0.02924 0.00000 -0.04405 -0.04876 2.07643 D1 -1.09501 0.00242 0.00000 -0.00460 -0.00499 -1.10001 D2 1.04454 -0.00880 0.00000 -0.00943 -0.00920 1.03534 D3 0.48896 -0.00599 0.00000 -0.01844 -0.01819 0.47076 D4 2.62851 -0.01721 0.00000 -0.02327 -0.02240 2.60611 D5 -2.65264 0.01878 0.00000 0.02044 0.01998 -2.63266 D6 -0.51308 0.00756 0.00000 0.01561 0.01577 -0.49731 D7 -0.99622 0.00639 0.00000 0.00607 0.00534 -0.99088 D8 1.16931 -0.00691 0.00000 -0.00121 -0.00056 1.16875 D9 -2.58614 0.01081 0.00000 -0.00217 -0.00346 -2.58960 D10 -0.42061 -0.00249 0.00000 -0.00946 -0.00936 -0.42997 D11 0.55546 -0.00882 0.00000 -0.02279 -0.02334 0.53211 D12 2.72098 -0.02212 0.00000 -0.03008 -0.02924 2.69174 D13 3.14159 -0.05901 0.00000 -0.13759 -0.13756 3.00403 D14 0.00000 0.00561 0.00000 0.01116 0.01107 0.01107 D15 0.00000 0.00102 0.00000 0.00478 0.00497 0.00497 D16 -3.14158 0.06564 0.00000 0.15353 0.15359 -2.98799 Item Value Threshold Converged? Maximum Force 0.065640 0.000450 NO RMS Force 0.025178 0.000300 NO Maximum Displacement 0.338727 0.001800 NO RMS Displacement 0.086434 0.001200 NO Predicted change in Energy=-4.202274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:30:05 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 -1.020797 0.145666 0.000841 2 17 0 -1.008594 -2.120417 0.002148 3 17 0 -3.301602 0.002572 0.028942 4 17 0 1.259670 0.069393 -0.007336 5 6 0 -1.009766 2.455843 0.755581 6 6 0 -1.008727 2.470688 -0.713024 7 17 0 0.466875 2.572186 -1.679524 8 17 0 -2.576218 2.614896 -1.523361 9 17 0 -2.523823 2.561061 1.665152 10 17 0 0.504642 2.548446 1.664100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.266117 0.000000 3 Cl 2.285462 3.125009 0.000000 4 Cl 2.281757 3.152837 4.561906 0.000000 5 C 2.430364 4.637868 3.434975 3.380462 0.000000 6 C 2.432175 4.646474 3.449549 3.377846 1.468680 7 Cl 3.305267 5.198610 4.870646 3.112669 2.850217 8 Cl 3.292358 5.216111 3.124110 4.846850 2.769954 9 Cl 3.295929 5.194010 3.134963 4.829125 1.769395 10 Cl 3.296474 5.181722 4.862377 3.083743 1.768450 6 7 8 9 10 6 C 0.000000 7 Cl 1.766869 0.000000 8 Cl 1.770443 3.047396 0.000000 9 Cl 2.821241 4.486786 3.189397 0.000000 10 Cl 2.819051 3.343922 4.433511 3.028491 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4711773 0.4109926 0.3304047 Leave Link 202 at Sat Feb 6 19:30:05 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1842.8841817154 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 19:30:05 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:30:05 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:30:05 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= -4782.95313658870 Leave Link 401 at Sat Feb 6 19:30:07 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.91520428285 DIIS: error= 9.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.91520428285 IErMin= 1 ErrMin= 9.10D-03 ErrMax= 9.10D-03 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 1.76D-02 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.10D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.120 Goal= None Shift= 0.000 GapD= 0.120 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.99D-03 MaxDP=3.09D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-03 CP: 9.99D-01 E= -4782.92664145203 Delta-E= -0.011437169176 Rises=F Damp=F DIIS: error= 4.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4782.92664145203 IErMin= 2 ErrMin= 4.84D-03 ErrMax= 4.84D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.76D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.84D-02 Coeff-Com: 0.705D-01 0.930D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.671D-01 0.933D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.55D-03 MaxDP=2.59D-02 DE=-1.14D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 9.97D-01 8.91D-01 E= -4782.90284530305 Delta-E= 0.023796148982 Rises=F Damp=F DIIS: error= 3.47D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4782.92664145203 IErMin= 2 ErrMin= 4.84D-03 ErrMax= 3.47D-02 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 1.25D-03 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= 0.115 Goal= None Shift= 0.000 RMSDP=8.10D-04 MaxDP=1.25D-02 DE= 2.38D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 9.98D-01 9.55D-01 4.96D-01 E= -4782.92450100708 Delta-E= -0.021655704031 Rises=F Damp=F DIIS: error= 1.17D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4782.92664145203 IErMin= 2 ErrMin= 4.84D-03 ErrMax= 1.17D-02 EMaxC= 1.00D-01 BMatC= 4.95D-03 BMatP= 1.25D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.663D+00 0.000D+00 0.337D+00 Coeff: 0.000D+00 0.663D+00 0.000D+00 0.337D+00 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.81D-04 MaxDP=8.20D-03 DE=-2.17D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.96D-05 CP: 9.99D-01 1.00D+00 1.93D-01 1.23D+00 E= -4782.92780370045 Delta-E= -0.003302693376 Rises=F Damp=F DIIS: error= 4.69D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4782.92780370045 IErMin= 5 ErrMin= 4.69D-04 ErrMax= 4.69D-04 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 Coeff-Com: -0.353D-02 0.199D+00 0.705D-01-0.979D-01 0.832D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.352D-02 0.198D+00 0.701D-01-0.974D-01 0.833D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=1.38D-03 DE=-3.30D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.13D-05 CP: 9.99D-01 1.01D+00 1.73D-01 1.05D+00 1.29D+00 E= -4782.92782951063 Delta-E= -0.000025810175 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4782.92782951063 IErMin= 6 ErrMin= 3.54D-04 ErrMax= 3.54D-04 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03 Coeff-Com: -0.123D-02 0.239D-01 0.354D-01-0.669D-01 0.323D+00 0.686D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-02 0.239D-01 0.353D-01-0.667D-01 0.322D+00 0.687D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=5.35D-04 DE=-2.58D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 9.99D-01 1.02D+00 1.76D-01 1.10D+00 1.38D+00 CP: 9.78D-01 E= -4782.92783348259 Delta-E= -0.000003971963 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4782.92783348259 IErMin= 7 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 5.86D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.606D-04-0.131D-01-0.578D-02 0.362D-01-0.279D-01 0.370D+00 Coeff-Com: 0.641D+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: -0.604D-04-0.131D-01-0.577D-02 0.361D-01-0.279D-01 0.369D+00 Coeff: 0.642D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=3.98D-04 DE=-3.97D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.51D-06 CP: 9.99D-01 1.02D+00 1.84D-01 1.11D+00 1.39D+00 CP: 1.22D+00 1.10D+00 E= -4782.92783740966 Delta-E= -0.000003927069 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4782.92783740966 IErMin= 8 ErrMin= 5.52D-05 ErrMax= 5.52D-05 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.419D-02 0.193D-03-0.757D-02-0.222D-01-0.105D+00 Coeff-Com: -0.395D-01 0.118D+01 Coeff: 0.137D-03-0.419D-02 0.193D-03-0.757D-02-0.222D-01-0.105D+00 Coeff: -0.395D-01 0.118D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=3.84D-04 DE=-3.93D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.93D-06 CP: 9.99D-01 1.02D+00 1.84D-01 1.13D+00 1.46D+00 CP: 1.40D+00 1.48D+00 1.77D+00 E= -4782.92783844272 Delta-E= -0.000001033062 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4782.92783844272 IErMin= 9 ErrMin= 3.83D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 7.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03 0.248D-02 0.413D-02-0.265D-01 0.258D-03-0.248D+00 Coeff-Com: -0.328D+00 0.930D+00 0.666D+00 Coeff: 0.144D-03 0.248D-02 0.413D-02-0.265D-01 0.258D-03-0.248D+00 Coeff: -0.328D+00 0.930D+00 0.666D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=3.12D-04 DE=-1.03D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 9.99D-01 1.02D+00 1.84D-01 1.14D+00 1.50D+00 CP: 1.52D+00 1.77D+00 2.51D+00 1.25D+00 E= -4782.92783902267 Delta-E= -0.000000579944 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4782.92783902267 IErMin=10 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 7.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04 0.333D-02 0.175D-02-0.104D-01 0.482D-02-0.107D+00 Coeff-Com: -0.178D+00 0.735D-01 0.373D+00 0.839D+00 Coeff: 0.370D-04 0.333D-02 0.175D-02-0.104D-01 0.482D-02-0.107D+00 Coeff: -0.178D+00 0.735D-01 0.373D+00 0.839D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.79D-06 MaxDP=2.48D-04 DE=-5.80D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 9.99D-01 1.02D+00 1.85D-01 1.14D+00 1.52D+00 CP: 1.60D+00 1.95D+00 3.00D+00 1.79D+00 1.46D+00 E= -4782.92783927310 Delta-E= -0.000000250438 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4782.92783927310 IErMin=11 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 5.82D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.759D-03-0.134D-02 0.660D-02-0.943D-03 0.403D-01 Coeff-Com: 0.399D-01-0.308D+00-0.750D-01 0.380D+00 0.918D+00 Coeff: -0.414D-04 0.759D-03-0.134D-02 0.660D-02-0.943D-03 0.403D-01 Coeff: 0.399D-01-0.308D+00-0.750D-01 0.380D+00 0.918D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=1.70D-04 DE=-2.50D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.64D+00 2.05D+00 3.00D+00 2.23D+00 2.08D+00 CP: 1.92D+00 E= -4782.92783936593 Delta-E= -0.000000092828 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4782.92783936593 IErMin=12 ErrMin= 9.03D-06 ErrMax= 9.03D-06 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 5.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04-0.182D-02-0.131D-02 0.562D-02-0.282D-02 0.537D-01 Coeff-Com: 0.931D-01-0.503D-01-0.164D+00-0.336D+00-0.352D-01 0.144D+01 Coeff: -0.137D-04-0.182D-02-0.131D-02 0.562D-02-0.282D-02 0.537D-01 Coeff: 0.931D-01-0.503D-01-0.164D+00-0.336D+00-0.352D-01 0.144D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=1.20D-04 DE=-9.28D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.64D+00 2.08D+00 3.00D+00 2.58D+00 2.70D+00 CP: 3.00D+00 1.55D+00 E= -4782.92783940051 Delta-E= -0.000000034578 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4782.92783940051 IErMin=13 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.161D-02 0.241D-03-0.705D-03-0.413D-03 0.143D-01 Coeff-Com: 0.353D-01 0.451D-01-0.490D-01-0.221D+00-0.265D+00 0.543D+00 Coeff-Com: 0.900D+00 Coeff: 0.130D-04-0.161D-02 0.241D-03-0.705D-03-0.413D-03 0.143D-01 Coeff: 0.353D-01 0.451D-01-0.490D-01-0.221D+00-0.265D+00 0.543D+00 Coeff: 0.900D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=4.80D-05 DE=-3.46D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.19D-07 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.65D+00 2.09D+00 3.00D+00 2.72D+00 2.94D+00 CP: 3.00D+00 1.76D+00 1.64D+00 E= -4782.92783940481 Delta-E= -0.000000004297 Rises=F Damp=F DIIS: error= 5.59D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4782.92783940481 IErMin=14 ErrMin= 5.59D-07 ErrMax= 5.59D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-05 0.313D-04 0.120D-03-0.583D-03 0.135D-03-0.508D-02 Coeff-Com: -0.754D-02 0.110D-01 0.144D-01 0.132D-01-0.358D-01-0.937D-01 Coeff-Com: 0.134D+00 0.970D+00 Coeff: 0.243D-05 0.313D-04 0.120D-03-0.583D-03 0.135D-03-0.508D-02 Coeff: -0.754D-02 0.110D-01 0.144D-01 0.132D-01-0.358D-01-0.937D-01 Coeff: 0.134D+00 0.970D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=9.65D-06 DE=-4.30D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 9.12D-08 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.65D+00 2.09D+00 3.00D+00 2.73D+00 2.98D+00 CP: 3.00D+00 1.79D+00 1.87D+00 1.15D+00 E= -4782.92783940506 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4782.92783940506 IErMin=14 ErrMin= 5.59D-07 ErrMax= 6.29D-07 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-06 0.216D-03-0.105D-04-0.226D-04 0.335D-05-0.364D-02 Coeff-Com: -0.736D-02-0.166D-02 0.114D-01 0.327D-01 0.167D-01-0.103D+00 Coeff-Com: -0.462D-01 0.496D+00 0.606D+00 Coeff: -0.605D-06 0.216D-03-0.105D-04-0.226D-04 0.335D-05-0.364D-02 Coeff: -0.736D-02-0.166D-02 0.114D-01 0.327D-01 0.167D-01-0.103D+00 Coeff: -0.462D-01 0.496D+00 0.606D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=1.58D-06 DE=-2.56D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.86D-08 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.65D+00 2.09D+00 3.00D+00 2.73D+00 2.98D+00 CP: 3.00D+00 1.80D+00 1.91D+00 1.16D+00 1.19D+00 E= -4782.92783940509 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4782.92783940509 IErMin=16 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-06-0.375D-04-0.369D-05 0.801D-04-0.165D-04 0.130D-02 Coeff-Com: 0.206D-02-0.120D-02-0.423D-02-0.675D-02 0.418D-02 0.318D-01 Coeff-Com: -0.232D-01-0.237D+00-0.417D-01 0.127D+01 Coeff: -0.280D-06-0.375D-04-0.369D-05 0.801D-04-0.165D-04 0.130D-02 Coeff: 0.206D-02-0.120D-02-0.423D-02-0.675D-02 0.418D-02 0.318D-01 Coeff: -0.232D-01-0.237D+00-0.417D-01 0.127D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.68D-06 DE=-2.73D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.65D+00 2.09D+00 3.00D+00 2.73D+00 2.98D+00 CP: 3.00D+00 1.80D+00 1.95D+00 1.17D+00 1.76D+00 CP: 1.78D+00 E= -4782.92783940516 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4782.92783940516 IErMin=17 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 4.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-06-0.104D-03 0.399D-05 0.104D-04 0.317D-04 0.190D-02 Coeff-Com: 0.369D-02 0.886D-03-0.595D-02-0.166D-01-0.792D-02 0.544D-01 Coeff-Com: 0.187D-01-0.292D+00-0.294D+00 0.487D+00 0.105D+01 Coeff: 0.188D-06-0.104D-03 0.399D-05 0.104D-04 0.317D-04 0.190D-02 Coeff: 0.369D-02 0.886D-03-0.595D-02-0.166D-01-0.792D-02 0.544D-01 Coeff: 0.187D-01-0.292D+00-0.294D+00 0.487D+00 0.105D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=2.31D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.65D+00 2.09D+00 3.00D+00 2.73D+00 2.98D+00 CP: 3.00D+00 1.80D+00 1.97D+00 1.18D+00 2.18D+00 CP: 2.51D+00 1.71D+00 E= -4782.92783940514 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4782.92783940516 IErMin=18 ErrMin= 7.98D-08 ErrMax= 7.98D-08 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-06-0.275D-04 0.281D-05-0.349D-04 0.130D-04 0.195D-03 Coeff-Com: 0.697D-03 0.118D-02-0.536D-03-0.454D-02-0.636D-02 0.929D-02 Coeff-Com: 0.203D-01-0.145D-01-0.106D+00-0.340D+00 0.427D+00 0.101D+01 Coeff: 0.245D-06-0.275D-04 0.281D-05-0.349D-04 0.130D-04 0.195D-03 Coeff: 0.697D-03 0.118D-02-0.536D-03-0.454D-02-0.636D-02 0.929D-02 Coeff: 0.203D-01-0.145D-01-0.106D+00-0.340D+00 0.427D+00 0.101D+01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.10D-08 MaxDP=1.45D-06 DE= 2.00D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 5.01D-09 CP: 9.99D-01 1.02D+00 1.85D-01 1.15D+00 1.53D+00 CP: 1.65D+00 2.09D+00 3.00D+00 2.73D+00 2.98D+00 CP: 3.00D+00 1.80D+00 1.98D+00 1.18D+00 2.43D+00 CP: 2.93D+00 2.39D+00 1.35D+00 E= -4782.92783940517 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4782.92783940517 IErMin=19 ErrMin= 5.07D-08 ErrMax= 5.07D-08 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 3.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-07 0.463D-05 0.162D-05-0.109D-04-0.976D-05-0.182D-03 Coeff-Com: -0.239D-03 0.500D-04 0.631D-03 0.985D-03-0.193D-03-0.482D-02 Coeff-Com: 0.205D-02 0.355D-01 0.142D-01-0.173D+00-0.705D-02 0.304D+00 Coeff-Com: 0.828D+00 Coeff: 0.552D-07 0.463D-05 0.162D-05-0.109D-04-0.976D-05-0.182D-03 Coeff: -0.239D-03 0.500D-04 0.631D-03 0.985D-03-0.193D-03-0.482D-02 Coeff: 0.205D-02 0.355D-01 0.142D-01-0.173D+00-0.705D-02 0.304D+00 Coeff: 0.828D+00 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=2.42D-07 DE=-3.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4782.92783941 A.U. after 19 cycles Convg = 0.9327D-08 -V/T = 2.0035 KE= 4.766477163535D+03 PE=-1.508895932885D+04 EE= 3.696670144197D+03 Leave Link 502 at Sat Feb 6 19:30:57 2010, MaxMem= 33554432 cpu: 50.3 (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 19:30:57 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 19:30:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:31:05 2010, MaxMem= 33554432 cpu: 7.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.94462002D+00 1.60248257D+00-2.18641549D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000063066 0.030459394 0.000797241 2 17 0.001131288 0.008586016 -0.000163309 3 17 0.002651315 -0.003775551 -0.000193026 4 17 -0.001945613 -0.007199578 -0.000662302 5 6 0.005611037 -0.046265571 -0.078180978 6 6 -0.006245190 -0.046994075 0.080115533 7 17 0.004916536 0.016351910 -0.010703920 8 17 -0.006576589 0.016208862 -0.018018535 9 17 -0.006009598 0.015790114 0.013608299 10 17 0.006403746 0.016838478 0.013400997 ------------------------------------------------------------------- Cartesian Forces: Max 0.080115533 RMS 0.025847341 Leave Link 716 at Sat Feb 6 19:31:05 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 0.048099428 RMS 0.013131891 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 = .13132D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.28D-02 DEPred=-4.20D-02 R= 7.81D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9901D-01 Trust test= 7.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14950174 RMS(Int)= 0.02060670 Iteration 2 RMS(Cart)= 0.02733639 RMS(Int)= 0.00647860 Iteration 3 RMS(Cart)= 0.00060045 RMS(Int)= 0.00645520 Iteration 4 RMS(Cart)= 0.00000409 RMS(Int)= 0.00645520 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00645520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28234 -0.00858 -0.05247 0.00000 -0.05247 4.22987 R2 4.31890 -0.00241 0.02064 0.00000 0.02064 4.33954 R3 4.31190 -0.00170 0.00664 0.00000 0.00664 4.31854 R4 4.59272 -0.01381 0.03717 0.00000 0.03762 4.63035 R5 4.59614 -0.01488 0.07324 0.00000 0.07234 4.66848 R6 2.77540 -0.04810 -0.11837 0.00000 -0.11759 2.65782 R7 3.34367 0.01308 0.03551 0.00000 0.03551 3.37918 R8 3.34189 0.01325 0.03193 0.00000 0.03193 3.37382 R9 3.33890 0.01090 0.02596 0.00000 0.02596 3.36486 R10 3.34565 0.01539 0.03947 0.00000 0.03947 3.38512 A1 1.51352 -0.00572 -0.11455 0.00000 -0.11567 1.39785 A2 1.53198 -0.00954 -0.07763 0.00000 -0.07721 1.45477 A3 2.82509 0.00440 0.01789 0.00000 0.01706 2.84215 A4 2.84409 0.00457 0.01650 0.00000 0.01598 2.86007 A5 1.63106 0.00668 0.11164 0.00000 0.11385 1.74490 A6 1.63926 0.00519 0.12486 0.00000 0.12572 1.76498 A7 1.59915 0.00830 0.06560 0.00000 0.06590 1.66505 A8 1.59674 0.00919 0.06396 0.00000 0.06466 1.66140 A9 1.78470 0.01267 0.13517 0.00000 0.13115 1.91586 A10 1.78565 0.01397 0.09027 0.00000 0.08389 1.86954 A11 2.11068 0.00384 0.05469 0.00000 0.03863 2.14931 A12 2.10898 0.00508 0.00832 0.00000 -0.00247 2.10651 A13 2.05507 -0.01288 -0.07993 0.00000 -0.09816 1.95691 A14 1.79221 0.01179 0.08888 0.00000 0.08257 1.87478 A15 1.78013 0.01457 0.17819 0.00000 0.17166 1.95179 A16 2.15095 0.00131 -0.00116 0.00000 -0.01014 2.14081 A17 2.04640 0.00916 0.07990 0.00000 0.06384 2.11024 A18 2.07643 -0.01463 -0.09753 0.00000 -0.12062 1.95581 D1 -1.10001 -0.00041 -0.00999 0.00000 -0.01138 -1.11139 D2 1.03534 -0.00401 -0.01841 0.00000 -0.01802 1.01732 D3 0.47076 0.00188 -0.03639 0.00000 -0.03394 0.43682 D4 2.60611 -0.00171 -0.04480 0.00000 -0.04058 2.56553 D5 -2.63266 0.00528 0.03995 0.00000 0.03858 -2.59408 D6 -0.49731 0.00168 0.03154 0.00000 0.03194 -0.46537 D7 -0.99088 0.00081 0.01068 0.00000 0.00793 -0.98295 D8 1.16875 -0.00453 -0.00112 0.00000 0.00108 1.16983 D9 -2.58960 0.00267 -0.00692 0.00000 -0.01292 -2.60252 D10 -0.42997 -0.00267 -0.01872 0.00000 -0.01977 -0.44973 D11 0.53211 -0.00235 -0.04669 0.00000 -0.04873 0.48338 D12 2.69174 -0.00769 -0.05848 0.00000 -0.05558 2.63616 D13 3.00403 -0.03371 -0.27512 0.00000 -0.27215 2.73188 D14 0.01107 0.00019 0.02214 0.00000 0.02172 0.03278 D15 0.00497 0.00053 0.00993 0.00000 0.01107 0.01604 D16 -2.98799 0.03443 0.30718 0.00000 0.30494 -2.68305 Item Value Threshold Converged? Maximum Force 0.048099 0.000450 NO RMS Force 0.013132 0.000300 NO Maximum Displacement 0.677278 0.001800 NO RMS Displacement 0.170361 0.001200 NO Predicted change in Energy=-1.229283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:31:05 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 -1.037091 0.076528 0.001541 2 17 0 -1.000048 -2.161510 0.006594 3 17 0 -3.291138 -0.355828 0.077201 4 17 0 1.236828 -0.150467 -0.013783 5 6 0 -1.030099 2.419827 0.717602 6 6 0 -1.029583 2.448627 -0.688560 7 17 0 0.448353 2.721200 -1.643530 8 17 0 -2.509299 2.881699 -1.600561 9 17 0 -2.484690 2.755859 1.701905 10 17 0 0.478426 2.684400 1.635111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.238350 0.000000 3 Cl 2.296385 2.917972 0.000000 4 Cl 2.285272 3.008043 4.533534 0.000000 5 C 2.450274 4.636279 3.636849 3.504325 0.000000 6 C 2.470455 4.662346 3.683204 3.513863 1.406456 7 Cl 3.450666 5.353656 5.139340 3.394738 2.802069 8 Cl 3.550087 5.504067 3.729309 5.073990 2.788412 9 Cl 3.487922 5.409137 3.601752 5.023945 1.788186 10 Cl 3.430209 5.321728 5.087208 3.366081 1.785349 6 7 8 9 10 6 C 0.000000 7 Cl 1.780607 0.000000 8 Cl 1.791329 2.962315 0.000000 9 Cl 2.815325 4.449256 3.304955 0.000000 10 Cl 2.780131 3.278986 4.408515 2.964730 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4787416 0.3658913 0.3051500 Leave Link 202 at Sat Feb 6 19:31:05 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1799.2913121387 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 19:31:05 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82486 NUsed= 87004 NTot= 87036 NSgBfM= 131 131 131 131 131 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:31:06 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:31:06 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= -4782.99046447586 Leave Link 401 at Sat Feb 6 19:31:07 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. 86901 words used for storage of precomputed grid. IEnd= 163855 IEndB= 163855 NGot= 33554432 MDV= 33426400 LenX= 33426400 LenY= 33406915 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.89806748926 DIIS: error= 1.78D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.89806748926 IErMin= 1 ErrMin= 1.78D-02 ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 5.84D-02 BMatP= 5.84D-02 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.25D-02 MaxDP=2.12D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.81D-03 CP: 1.00D+00 E= -4780.81227670578 Delta-E= 2.085790783485 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.90D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4782.89806748926 IErMin= 1 ErrMin= 1.78D-02 ErrMax= 2.90D-01 EMaxC= 1.00D+00 BMatC= 3.55D+00 BMatP= 5.84D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D+00 0.148D-01 Coeff: 0.985D+00 0.148D-01 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.44D-03 MaxDP=4.78D-02 DE= 2.09D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.43D-03 CP: 9.97D-01 1.08D-02 E= -4782.91860609965 Delta-E= -2.106329393870 Rises=F Damp=F DIIS: error= 3.08D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4782.91860609965 IErMin= 1 ErrMin= 1.78D-02 ErrMax= 3.08D-02 EMaxC= 1.00D+00 BMatC= 3.39D-02 BMatP= 5.84D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+00 0.682D-01 0.806D+00 Coeff: 0.126D+00 0.682D-01 0.806D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=2.95D-02 DE=-2.11D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.71D-04 CP: 9.99D-01 9.97D-02 8.63D-01 E= -4782.93193675900 Delta-E= -0.013330659354 Rises=F Damp=F DIIS: error= 1.62D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4782.93193675900 IErMin= 4 ErrMin= 1.62D-02 ErrMax= 1.62D-02 EMaxC= 1.00D+00 BMatC= 1.00D-02 BMatP= 3.39D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-03 0.619D-02 0.381D+00 0.612D+00 Coeff: 0.807D-03 0.619D-02 0.381D+00 0.612D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.14D-04 MaxDP=2.13D-02 DE=-1.33D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.65D-04 CP: 9.99D-01 8.65D-02 9.06D-01 6.12D-01 E= -4782.93650229273 Delta-E= -0.004565533733 Rises=F Damp=F DIIS: error= 3.12D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4782.93650229273 IErMin= 5 ErrMin= 3.12D-03 ErrMax= 3.12D-03 EMaxC= 1.00D+00 BMatC= 1.66D-03 BMatP= 1.00D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02-0.220D-02 0.229D+00 0.414D+00 0.361D+00 Coeff: -0.226D-02-0.220D-02 0.229D+00 0.414D+00 0.361D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=1.64D-02 DE=-4.57D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 8.71D-05 CP: 9.98D-01 7.79D-02 9.16D-01 7.13D-01 4.37D-01 E= -4782.93821251637 Delta-E= -0.001710223638 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4782.93821251637 IErMin= 6 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D+00 BMatC= 1.22D-04 BMatP= 1.66D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02-0.139D-02 0.895D-01 0.987D-01 0.105D+00 0.709D+00 Coeff: -0.120D-02-0.139D-02 0.895D-01 0.987D-01 0.105D+00 0.709D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=1.39D-03 DE=-1.71D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.69D-05 CP: 9.98D-01 7.37D-02 9.23D-01 7.05D-01 4.52D-01 CP: 9.59D-01 E= -4782.93828835822 Delta-E= -0.000075841848 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4782.93828835822 IErMin= 7 ErrMin= 3.10D-04 ErrMax= 3.10D-04 EMaxC= 1.00D+00 BMatC= 8.96D-06 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03-0.239D-03 0.126D-01-0.247D-01-0.149D-01 0.369D+00 Coeff-Com: 0.659D+00 Coeff: -0.459D-03-0.239D-03 0.126D-01-0.247D-01-0.149D-01 0.369D+00 Coeff: 0.659D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=8.63D-04 DE=-7.58D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 9.98D-01 7.29D-02 9.26D-01 6.98D-01 4.62D-01 CP: 1.16D+00 1.01D+00 E= -4782.93830116681 Delta-E= -0.000012808592 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4782.93830116681 IErMin= 8 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D+00 BMatC= 8.62D-07 BMatP= 8.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.932D-05 0.890D-04-0.724D-02-0.176D-01-0.161D-01 0.562D-01 Coeff-Com: 0.188D+00 0.796D+00 Coeff: -0.932D-05 0.890D-04-0.724D-02-0.176D-01-0.161D-01 0.562D-01 Coeff: 0.188D+00 0.796D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=5.40D-04 DE=-1.28D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 8.47D-06 CP: 9.98D-01 7.32D-02 9.26D-01 7.05D-01 4.66D-01 CP: 1.26D+00 1.18D+00 1.47D+00 E= -4782.93830500786 Delta-E= -0.000003841049 Rises=F Damp=F DIIS: error= 9.61D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4782.93830500786 IErMin= 9 ErrMin= 9.61D-05 ErrMax= 9.61D-05 EMaxC= 1.00D+00 BMatC= 2.31D-07 BMatP= 8.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03 0.735D-04-0.604D-02-0.154D-02-0.284D-02-0.716D-01 Coeff-Com: -0.978D-01 0.276D+00 0.904D+00 Coeff: 0.123D-03 0.735D-04-0.604D-02-0.154D-02-0.284D-02-0.716D-01 Coeff: -0.978D-01 0.276D+00 0.904D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=5.57D-04 DE=-3.84D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 9.98D-01 7.31D-02 9.26D-01 7.08D-01 4.71D-01 CP: 1.34D+00 1.34D+00 2.05D+00 1.44D+00 E= -4782.93830731539 Delta-E= -0.000002307532 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4782.93830731539 IErMin=10 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D+00 BMatC= 2.12D-07 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.277D-05 0.987D-04 0.953D-02 0.772D-02-0.101D+00 Coeff-Com: -0.201D+00-0.312D+00 0.765D+00 0.831D+00 Coeff: 0.107D-03-0.277D-05 0.987D-04 0.953D-02 0.772D-02-0.101D+00 Coeff: -0.201D+00-0.312D+00 0.765D+00 0.831D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=6.43D-04 DE=-2.31D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.20D-06 CP: 9.98D-01 7.30D-02 9.26D-01 7.10D-01 4.78D-01 CP: 1.42D+00 1.51D+00 2.68D+00 2.21D+00 1.41D+00 E= -4782.93830899442 Delta-E= -0.000001679024 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4782.93830899442 IErMin=11 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D+00 BMatC= 2.63D-08 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-05-0.110D-04 0.162D-02 0.442D-02 0.376D-02-0.247D-01 Coeff-Com: -0.554D-01-0.190D+00 0.990D-01 0.334D+00 0.828D+00 Coeff: 0.921D-05-0.110D-04 0.162D-02 0.442D-02 0.376D-02-0.247D-01 Coeff: -0.554D-01-0.190D+00 0.990D-01 0.334D+00 0.828D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.91D-06 MaxDP=2.77D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.71D-06 CP: 9.98D-01 7.30D-02 9.27D-01 7.09D-01 4.79D-01 CP: 1.44D+00 1.57D+00 2.93D+00 2.56D+00 1.89D+00 CP: 1.41D+00 E= -4782.93830933178 Delta-E= -0.000000337359 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4782.93830933178 IErMin=12 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D+00 BMatC= 1.37D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-04 0.379D-05 0.307D-03-0.167D-02-0.148D-02 0.284D-01 Coeff-Com: 0.543D-01 0.478D-01-0.244D+00-0.195D+00 0.253D+00 0.106D+01 Coeff: -0.405D-04 0.379D-05 0.307D-03-0.167D-02-0.148D-02 0.284D-01 Coeff: 0.543D-01 0.478D-01-0.244D+00-0.195D+00 0.253D+00 0.106D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=2.02D-04 DE=-3.37D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.45D+00 1.59D+00 3.00D+00 2.81D+00 2.32D+00 CP: 1.98D+00 1.56D+00 E= -4782.93830947133 Delta-E= -0.000000139553 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4782.93830947133 IErMin=13 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D+00 BMatC= 2.49D-09 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-06 0.413D-05-0.736D-03-0.152D-02-0.124D-02 0.971D-02 Coeff-Com: 0.237D-01 0.770D-01-0.485D-01-0.147D+00-0.327D+00 0.127D+00 Coeff-Com: 0.129D+01 Coeff: 0.601D-06 0.413D-05-0.736D-03-0.152D-02-0.124D-02 0.971D-02 Coeff: 0.237D-01 0.770D-01-0.485D-01-0.147D+00-0.327D+00 0.127D+00 Coeff: 0.129D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=1.30D-04 DE=-1.40D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.77D-07 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.46D+00 1.61D+00 3.00D+00 2.95D+00 2.63D+00 CP: 2.43D+00 2.30D+00 1.77D+00 E= -4782.93830950400 Delta-E= -0.000000032675 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4782.93830950400 IErMin=14 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D+00 BMatC= 4.47D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-05 0.135D-05-0.386D-03-0.477D-03-0.315D-03 0.131D-02 Coeff-Com: 0.490D-02 0.314D-01 0.418D-02-0.469D-01-0.176D+00-0.514D-01 Coeff-Com: 0.593D+00 0.641D+00 Coeff: 0.373D-05 0.135D-05-0.386D-03-0.477D-03-0.315D-03 0.131D-02 Coeff: 0.490D-02 0.314D-01 0.418D-02-0.469D-01-0.176D+00-0.514D-01 Coeff: 0.593D+00 0.641D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.64D-07 MaxDP=1.42D-05 DE=-3.27D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.45D+00 1.61D+00 3.00D+00 2.96D+00 2.66D+00 CP: 2.49D+00 2.40D+00 1.88D+00 8.71D-01 E= -4782.93830950509 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 9.61D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4782.93830950509 IErMin=15 ErrMin= 9.61D-07 ErrMax= 9.61D-07 EMaxC= 1.00D+00 BMatC= 7.37D-11 BMatP= 4.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-06-0.511D-06 0.141D-04 0.147D-03 0.174D-03-0.209D-02 Coeff-Com: -0.402D-02-0.583D-02 0.137D-01 0.175D-01 0.104D-01-0.559D-01 Coeff-Com: -0.741D-01 0.257D+00 0.843D+00 Coeff: 0.831D-06-0.511D-06 0.141D-04 0.147D-03 0.174D-03-0.209D-02 Coeff: -0.402D-02-0.583D-02 0.137D-01 0.175D-01 0.104D-01-0.559D-01 Coeff: -0.741D-01 0.257D+00 0.843D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=5.29D-06 DE=-1.08D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.46D+00 1.61D+00 3.00D+00 2.97D+00 2.67D+00 CP: 2.50D+00 2.45D+00 1.91D+00 9.20D-01 1.13D+00 E= -4782.93830950529 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4782.93830950529 IErMin=16 ErrMin= 8.45D-07 ErrMax= 8.45D-07 EMaxC= 1.00D+00 BMatC= 2.96D-11 BMatP= 7.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-06-0.216D-06 0.209D-04 0.103D-04 0.866D-05-0.403D-03 Coeff-Com: -0.773D-03-0.221D-02 0.127D-02 0.473D-02 0.104D-01-0.463D-02 Coeff-Com: -0.352D-01 0.995D-02 0.115D+00 0.902D+00 Coeff: 0.337D-06-0.216D-06 0.209D-04 0.103D-04 0.866D-05-0.403D-03 Coeff: -0.773D-03-0.221D-02 0.127D-02 0.473D-02 0.104D-01-0.463D-02 Coeff: -0.352D-01 0.995D-02 0.115D+00 0.902D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.68D-08 MaxDP=1.62D-06 DE=-1.98D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.46D+00 1.61D+00 3.00D+00 2.97D+00 2.67D+00 CP: 2.50D+00 2.45D+00 1.91D+00 9.35D-01 1.26D+00 CP: 1.25D+00 E= -4782.93830950528 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4782.93830950529 IErMin=17 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D+00 BMatC= 5.11D-12 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-06 0.475D-07 0.632D-05-0.149D-04-0.227D-04 0.377D-03 Coeff-Com: 0.606D-03 0.610D-03-0.291D-02-0.245D-02 0.717D-03 0.120D-01 Coeff-Com: 0.576D-02-0.585D-01-0.165D+00 0.357D+00 0.851D+00 Coeff: -0.193D-06 0.475D-07 0.632D-05-0.149D-04-0.227D-04 0.377D-03 Coeff: 0.606D-03 0.610D-03-0.291D-02-0.245D-02 0.717D-03 0.120D-01 Coeff: 0.576D-02-0.585D-01-0.165D+00 0.357D+00 0.851D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.43D-06 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.46D+00 1.61D+00 3.00D+00 2.97D+00 2.67D+00 CP: 2.50D+00 2.45D+00 1.91D+00 9.49D-01 1.35D+00 CP: 1.45D+00 1.72D+00 E= -4782.93830950535 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4782.93830950535 IErMin=18 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D+00 BMatC= 4.77D-13 BMatP= 5.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-06 0.900D-07-0.873D-05-0.278D-05-0.654D-05 0.123D-03 Coeff-Com: 0.309D-03 0.807D-03-0.275D-03-0.137D-02-0.421D-02 0.472D-03 Coeff-Com: 0.121D-01-0.122D-03-0.327D-01-0.378D+00-0.339D-01 0.144D+01 Coeff: -0.155D-06 0.900D-07-0.873D-05-0.278D-05-0.654D-05 0.123D-03 Coeff: 0.309D-03 0.807D-03-0.275D-03-0.137D-02-0.421D-02 0.472D-03 Coeff: 0.121D-01-0.122D-03-0.327D-01-0.378D+00-0.339D-01 0.144D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=1.87D-06 DE=-6.18D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 9.98D-01 7.31D-02 9.27D-01 7.09D-01 4.78D-01 CP: 1.46D+00 1.61D+00 3.00D+00 2.97D+00 2.67D+00 CP: 2.50D+00 2.45D+00 1.91D+00 9.55D-01 1.44D+00 CP: 1.69D+00 2.83D+00 1.71D+00 E= -4782.93830950536 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.63D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -4782.93830950536 IErMin=19 ErrMin= 8.63D-08 ErrMax= 8.63D-08 EMaxC= 1.00D+00 BMatC= 4.67D-13 BMatP= 4.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-07 0.318D-07-0.727D-05-0.497D-05-0.309D-05-0.499D-04 Coeff-Com: 0.778D-05 0.248D-03 0.666D-03-0.760D-04-0.223D-02-0.311D-02 Coeff-Com: 0.457D-02 0.169D-01 0.304D-01-0.277D+00-0.325D+00 0.680D+00 Coeff-Com: 0.875D+00 Coeff: 0.519D-07 0.318D-07-0.727D-05-0.497D-05-0.309D-05-0.499D-04 Coeff: 0.778D-05 0.248D-03 0.666D-03-0.760D-04-0.223D-02-0.311D-02 Coeff: 0.457D-02 0.169D-01 0.304D-01-0.277D+00-0.325D+00 0.680D+00 Coeff: 0.875D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=9.79D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -4782.93830950532 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -4782.93830950536 IErMin=19 ErrMin= 8.63D-08 ErrMax= 8.77D-08 EMaxC= 1.00D+00 BMatC= 3.42D-13 BMatP= 4.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-07-0.145D-07 0.548D-06 0.346D-05 0.719D-05-0.421D-04 Coeff-Com: -0.121D-03-0.177D-03 0.341D-03 0.318D-03 0.565D-03-0.914D-03 Coeff-Com: -0.233D-02 0.548D-02 0.194D-01 0.312D-01-0.107D+00-0.133D+00 Coeff-Com: 0.228D+00 0.958D+00 Coeff: 0.243D-07-0.145D-07 0.548D-06 0.346D-05 0.719D-05-0.421D-04 Coeff: -0.121D-03-0.177D-03 0.341D-03 0.318D-03 0.565D-03-0.914D-03 Coeff: -0.233D-02 0.548D-02 0.194D-01 0.312D-01-0.107D+00-0.133D+00 Coeff: 0.228D+00 0.958D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.78D-07 DE= 4.00D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 1.00D+00 E= -4782.93830950534 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -4782.93830950536 IErMin=20 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D+00 BMatC= 6.63D-15 BMatP= 3.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.48D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.51D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.52D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.11D-15 Inversion failed. Reducing to 16 matrices. Coeff-Com: -0.427D-05-0.912D-05-0.133D-04 0.294D-04 0.735D-05 0.765D-04 Coeff-Com: -0.703D-05-0.296D-03-0.733D-04 0.209D-03 0.131D-01 0.179D-01 Coeff-Com: -0.411D-01-0.738D-01 0.440D-01 0.104D+01 Coeff: -0.427D-05-0.912D-05-0.133D-04 0.294D-04 0.735D-05 0.765D-04 Coeff: -0.703D-05-0.296D-03-0.733D-04 0.209D-03 0.131D-01 0.179D-01 Coeff: -0.411D-01-0.738D-01 0.440D-01 0.104D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=5.52D-08 DE=-1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4782.93830951 A.U. after 21 cycles Convg = 0.2775D-08 -V/T = 2.0034 KE= 4.766498486961D+03 PE=-1.500126865445D+04 EE= 3.652540545840D+03 Leave Link 502 at Sat Feb 6 19:32:02 2010, MaxMem= 33554432 cpu: 55.0 (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 19:32:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:32:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:32:10 2010, MaxMem= 33554432 cpu: 7.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.94888790D+00 1.65475158D+00-4.83492493D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001823848 0.033892762 0.000573344 2 17 0.006058912 -0.004964191 -0.000502551 3 17 -0.000404165 0.021810426 -0.000477631 4 17 -0.003161600 0.010689370 -0.000279146 5 6 0.003582609 -0.038616169 -0.032798308 6 6 -0.005716513 -0.037087731 0.033574288 7 17 0.010994491 0.004873316 -0.004955129 8 17 -0.010472038 0.001171453 -0.003399553 9 17 -0.009734788 0.003083441 0.001548473 10 17 0.010676939 0.005147322 0.006716212 ------------------------------------------------------------------- Cartesian Forces: Max 0.038616169 RMS 0.015825751 Leave Link 716 at Sat Feb 6 19:32:10 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 0.032993286 RMS 0.012210578 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 = .12211D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01187 0.01287 0.03677 0.04310 Eigenvalues --- 0.05484 0.06759 0.07009 0.07930 0.11225 Eigenvalues --- 0.11303 0.11337 0.12220 0.13480 0.16271 Eigenvalues --- 0.24141 0.24901 0.25000 0.25639 0.29325 Eigenvalues --- 0.29539 0.29539 0.29763 0.323261000.00000 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=-2.77495809D-02 EMin= 8.49475103D-03 Quartic linear search produced a step of -0.32599. Iteration 1 RMS(Cart)= 0.09156720 RMS(Int)= 0.02232100 Iteration 2 RMS(Cart)= 0.02611805 RMS(Int)= 0.00114166 Iteration 3 RMS(Cart)= 0.00004648 RMS(Int)= 0.00114103 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00114103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22987 0.00506 0.01711 -0.00262 0.01448 4.24435 R2 4.33954 -0.00373 -0.00673 -0.02173 -0.02846 4.31108 R3 4.31854 -0.00420 -0.00217 -0.02290 -0.02506 4.29348 R4 4.63035 -0.03081 -0.01227 -0.28126 -0.29356 4.33679 R5 4.66848 -0.03299 -0.02358 -0.28982 -0.31311 4.35538 R6 2.65782 -0.01622 0.03833 -0.10200 -0.06411 2.59370 R7 3.37918 0.00936 -0.01158 0.03737 0.02579 3.40497 R8 3.37382 0.01323 -0.01041 0.04473 0.03432 3.40814 R9 3.36486 0.01252 -0.00846 0.04000 0.03154 3.39640 R10 3.38512 0.01067 -0.01287 0.04302 0.03015 3.41527 A1 1.39785 0.02985 0.03771 0.05597 0.09383 1.49169 A2 1.45477 0.01357 0.02517 0.01138 0.03630 1.49107 A3 2.84215 -0.00035 -0.00556 -0.00532 -0.01152 2.83063 A4 2.86007 -0.00005 -0.00521 -0.00898 -0.01494 2.84513 A5 1.74490 -0.02828 -0.03711 -0.04221 -0.07910 1.66580 A6 1.76498 -0.02964 -0.04098 -0.05688 -0.09814 1.66685 A7 1.66505 -0.01301 -0.02148 -0.01506 -0.03634 1.62871 A8 1.66140 -0.01223 -0.02108 -0.01535 -0.03633 1.62507 A9 1.91586 -0.00399 -0.04276 0.05278 0.01057 1.92642 A10 1.86954 0.00795 -0.02735 0.07276 0.04650 1.91603 A11 2.14931 -0.00566 -0.01259 -0.01550 -0.02467 2.12465 A12 2.10651 0.00331 0.00080 0.00266 0.00579 2.11230 A13 1.95691 0.00099 0.03200 -0.03299 0.00118 1.95809 A14 1.87478 0.00622 -0.02692 0.06418 0.03859 1.91337 A15 1.95179 -0.00595 -0.05596 0.04400 -0.01047 1.94132 A16 2.14081 0.00006 0.00331 -0.01850 -0.01340 2.12741 A17 2.11024 -0.00268 -0.02081 0.01343 -0.00419 2.10606 A18 1.95581 0.00193 0.03932 -0.03742 0.00553 1.96134 D1 -1.11139 -0.00433 0.00371 -0.03864 -0.03509 -1.14648 D2 1.01732 -0.00059 0.00588 -0.00289 0.00348 1.02079 D3 0.43682 0.00537 0.01106 0.01403 0.02456 0.46138 D4 2.56553 0.00911 0.01323 0.04978 0.06313 2.62866 D5 -2.59408 -0.00828 -0.01258 -0.02943 -0.04277 -2.63685 D6 -0.46537 -0.00453 -0.01041 0.00632 -0.00421 -0.46958 D7 -0.98295 -0.00249 -0.00258 -0.01887 -0.02119 -1.00414 D8 1.16983 0.00039 -0.00035 0.00639 0.00594 1.17577 D9 -2.60252 -0.00759 0.00421 -0.02061 -0.01608 -2.61859 D10 -0.44973 -0.00471 0.00644 0.00466 0.01105 -0.43868 D11 0.48338 0.00411 0.01589 -0.02859 -0.01206 0.47132 D12 2.63616 0.00698 0.01812 -0.00332 0.01507 2.65123 D13 2.73188 -0.00317 0.08872 -0.13841 -0.04986 2.68202 D14 0.03278 -0.00172 -0.00708 -0.01246 -0.01951 0.01327 D15 0.01604 0.00049 -0.00361 0.00127 -0.00254 0.01350 D16 -2.68305 0.00193 -0.09941 0.12722 0.02781 -2.65524 Item Value Threshold Converged? Maximum Force 0.032993 0.000450 NO RMS Force 0.012211 0.000300 NO Maximum Displacement 0.500399 0.001800 NO RMS Displacement 0.112128 0.001200 NO Predicted change in Energy=-1.990515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:32:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.029596 0.131423 0.009814 2 17 0 -0.987916 -2.114204 0.010257 3 17 0 -3.299917 -0.091029 0.034475 4 17 0 1.237861 -0.007483 -0.027191 5 6 0 -1.017384 2.317030 0.709582 6 6 0 -1.030796 2.335873 -0.662752 7 17 0 0.450604 2.675151 -1.622240 8 17 0 -2.542984 2.744185 -1.564328 9 17 0 -2.495041 2.674360 1.676769 10 17 0 0.496828 2.655028 1.629134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246014 0.000000 3 Cl 2.281327 3.072324 0.000000 4 Cl 2.272010 3.064924 4.538966 0.000000 5 C 2.294929 4.486174 3.385923 3.321494 0.000000 6 C 2.304766 4.500886 3.394833 3.322960 1.372529 7 Cl 3.365285 5.260447 4.945994 3.218770 2.778603 8 Cl 3.405112 5.338680 3.341789 4.922322 2.771387 9 Cl 3.375321 5.289521 3.315469 4.902073 1.801834 10 Cl 3.364632 5.250790 4.949651 3.222034 1.803512 6 7 8 9 10 6 C 0.000000 7 Cl 1.797296 0.000000 8 Cl 1.807283 2.994943 0.000000 9 Cl 2.780637 4.422700 3.242204 0.000000 10 Cl 2.772767 3.251765 4.409831 2.992310 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4797789 0.3958628 0.3218646 Leave Link 202 at Sat Feb 6 19:32:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1834.5591238180 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 19:32:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:32:10 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 19:32:10 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= -4783.03695124587 Leave Link 401 at Sat Feb 6 19:32:12 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.95637938050 DIIS: error= 1.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.95637938050 IErMin= 1 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 2.69D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.43D-02 MaxDP=2.22D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-02 CP: 1.01D+00 E= -4780.21704990817 Delta-E= 2.739329472330 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.68D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4782.95637938050 IErMin= 1 ErrMin= 1.32D-02 ErrMax= 2.68D-01 EMaxC= 1.00D+00 BMatC= 4.83D+00 BMatP= 2.69D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D+00 0.101D-01 Coeff: 0.990D+00 0.101D-01 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.41D-03 MaxDP=7.01D-02 DE= 2.74D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-03 CP: 1.00D+00 4.31D-02 E= -4782.96356735076 Delta-E= -2.746517442591 Rises=F Damp=F DIIS: error= 7.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4782.96356735076 IErMin= 3 ErrMin= 7.85D-03 ErrMax= 7.85D-03 EMaxC= 1.00D+00 BMatC= 3.80D-03 BMatP= 2.69D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-01 0.196D-01 0.913D+00 Coeff: 0.671D-01 0.196D-01 0.913D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.28D-04 MaxDP=1.36D-02 DE=-2.75D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.66D-04 CP: 1.00D+00 7.40D-02 9.30D-01 E= -4782.96192061097 Delta-E= 0.001646739791 Rises=F Damp=F DIIS: error= 8.23D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4782.96356735076 IErMin= 3 ErrMin= 7.85D-03 ErrMax= 8.23D-03 EMaxC= 1.00D+00 BMatC= 5.43D-03 BMatP= 3.80D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.385D-02 0.588D+00 0.411D+00 Coeff: -0.254D-02 0.385D-02 0.588D+00 0.411D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.22D-04 MaxDP=1.98D-02 DE= 1.65D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 6.62D-02 1.04D+00 3.65D-01 E= -4782.96588204830 Delta-E= -0.003961437330 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4782.96588204830 IErMin= 5 ErrMin= 1.41D-03 ErrMax= 1.41D-03 EMaxC= 1.00D+00 BMatC= 2.70D-04 BMatP= 3.80D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02-0.472D-03 0.329D+00 0.261D+00 0.413D+00 Coeff: -0.266D-02-0.472D-03 0.329D+00 0.261D+00 0.413D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=5.85D-03 DE=-3.96D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.69D-05 CP: 1.00D+00 6.20D-02 1.02D+00 4.52D-01 5.90D-01 E= -4782.96612723484 Delta-E= -0.000245186536 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4782.96612723484 IErMin= 6 ErrMin= 3.22D-04 ErrMax= 3.22D-04 EMaxC= 1.00D+00 BMatC= 6.66D-06 BMatP= 2.70D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03-0.349D-03 0.458D-01 0.184D-01 0.145D-01 0.922D+00 Coeff: -0.347D-03-0.349D-03 0.458D-01 0.184D-01 0.145D-01 0.922D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=7.21D-04 DE=-2.45D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 1.00D+00 6.13D-02 1.03D+00 4.50D-01 6.66D-01 CP: 1.29D+00 E= -4782.96613587292 Delta-E= -0.000008638081 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4782.96613587292 IErMin= 7 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D+00 BMatC= 1.30D-06 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-04 0.231D-04-0.265D-01-0.310D-01-0.651D-01 0.508D+00 Coeff-Com: 0.615D+00 Coeff: 0.498D-04 0.231D-04-0.265D-01-0.310D-01-0.651D-01 0.508D+00 Coeff: 0.615D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=4.30D-04 DE=-8.64D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 9.71D-06 CP: 1.00D+00 6.14D-02 1.03D+00 4.51D-01 6.84D-01 CP: 1.55D+00 1.00D+00 E= -4782.96613959079 Delta-E= -0.000003717873 Rises=F Damp=F DIIS: error= 8.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4782.96613959079 IErMin= 8 ErrMin= 8.15D-05 ErrMax= 8.15D-05 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03 0.333D-04-0.122D-01-0.512D-02-0.726D-02-0.126D+00 Coeff-Com: 0.364D-01 0.111D+01 Coeff: 0.107D-03 0.333D-04-0.122D-01-0.512D-02-0.726D-02-0.126D+00 Coeff: 0.364D-01 0.111D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=5.38D-04 DE=-3.72D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.02D-06 CP: 1.00D+00 6.15D-02 1.03D+00 4.57D-01 7.19D-01 CP: 1.72D+00 1.35D+00 1.71D+00 E= -4782.96614147642 Delta-E= -0.000001885631 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4782.96614147642 IErMin= 9 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D+00 BMatC= 1.21D-07 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-05-0.107D-04 0.866D-02 0.911D-02 0.167D-01-0.242D+00 Coeff-Com: -0.186D+00 0.224D+00 0.117D+01 Coeff: -0.249D-05-0.107D-04 0.866D-02 0.911D-02 0.167D-01-0.242D+00 Coeff: -0.186D+00 0.224D+00 0.117D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=5.24D-04 DE=-1.89D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.91D-06 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.37D-01 CP: 1.87D+00 1.69D+00 2.48D+00 1.68D+00 E= -4782.96614245036 Delta-E= -0.000000973941 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4782.96614245036 IErMin=10 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D+00 BMatC= 1.71D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04-0.893D-05 0.680D-02 0.481D-02 0.889D-02-0.671D-01 Coeff-Com: -0.727D-01-0.134D+00 0.453D+00 0.800D+00 Coeff: -0.261D-04-0.893D-05 0.680D-02 0.481D-02 0.889D-02-0.671D-01 Coeff: -0.727D-01-0.134D+00 0.453D+00 0.800D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=1.82D-04 DE=-9.74D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 6.13D-02 1.03D+00 4.58D-01 7.40D-01 CP: 1.90D+00 1.80D+00 2.73D+00 2.10D+00 1.35D+00 E= -4782.96614260438 Delta-E= -0.000000154017 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4782.96614260438 IErMin=11 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D+00 BMatC= 1.65D-08 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.280D-05-0.116D-02-0.112D-02 0.257D-03 0.671D-01 Coeff-Com: 0.218D-01-0.137D+00-0.265D+00 0.316D+00 0.100D+01 Coeff: -0.117D-04 0.280D-05-0.116D-02-0.112D-02 0.257D-03 0.671D-01 Coeff: 0.218D-01-0.137D+00-0.265D+00 0.316D+00 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=1.48D-04 DE=-1.54D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 7.80D-07 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.91D+00 1.87D+00 2.93D+00 2.47D+00 1.88D+00 CP: 1.50D+00 E= -4782.96614267522 Delta-E= -0.000000070839 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4782.96614267522 IErMin=12 ErrMin= 6.45D-06 ErrMax= 6.45D-06 EMaxC= 1.00D+00 BMatC= 4.32D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-06 0.468D-05-0.279D-02-0.195D-02-0.165D-02 0.576D-01 Coeff-Com: 0.261D-01-0.478D-01-0.274D+00 0.143D-01 0.641D+00 0.589D+00 Coeff: 0.655D-06 0.468D-05-0.279D-02-0.195D-02-0.165D-02 0.576D-01 Coeff: 0.261D-01-0.478D-01-0.274D+00 0.143D-01 0.641D+00 0.589D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=4.79D-05 DE=-7.08D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.89D+00 3.00D+00 2.59D+00 2.09D+00 CP: 1.79D+00 9.82D-01 E= -4782.96614268696 Delta-E= -0.000000011743 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4782.96614268696 IErMin=13 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D+00 BMatC= 3.36D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-05 0.773D-06-0.836D-03-0.611D-03-0.153D-02-0.440D-02 Coeff-Com: 0.397D-02 0.386D-01-0.139D-02-0.954D-01-0.189D+00 0.152D+00 Coeff-Com: 0.110D+01 Coeff: 0.838D-05 0.773D-06-0.836D-03-0.611D-03-0.153D-02-0.440D-02 Coeff: 0.397D-02 0.386D-01-0.139D-02-0.954D-01-0.189D+00 0.152D+00 Coeff: 0.110D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.78D-05 DE=-1.17D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.53D-07 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.91D+00 3.00D+00 2.66D+00 2.24D+00 CP: 2.05D+00 1.30D+00 1.25D+00 E= -4782.96614268922 Delta-E= -0.000000002259 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4782.96614268922 IErMin=14 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D+00 BMatC= 3.00D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-05-0.274D-06 0.452D-04 0.209D-04-0.287D-03-0.692D-02 Coeff-Com: -0.164D-02 0.147D-01 0.256D-01-0.232D-01-0.117D+00-0.247D-01 Coeff-Com: 0.323D+00 0.810D+00 Coeff: 0.237D-05-0.274D-06 0.452D-04 0.209D-04-0.287D-03-0.692D-02 Coeff: -0.164D-02 0.147D-01 0.256D-01-0.232D-01-0.117D+00-0.247D-01 Coeff: 0.323D+00 0.810D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.89D-06 DE=-2.26D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.44D-08 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.91D+00 3.00D+00 2.68D+00 2.27D+00 CP: 2.08D+00 1.36D+00 1.38D+00 1.12D+00 E= -4782.96614268931 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 6.58D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4782.96614268931 IErMin=14 ErrMin= 3.02D-07 ErrMax= 6.58D-07 EMaxC= 1.00D+00 BMatC= 3.62D-11 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-06-0.206D-06 0.154D-03 0.140D-03 0.202D-03-0.287D-02 Coeff-Com: -0.216D-02 0.196D-02 0.129D-01 0.250D-02-0.287D-01-0.350D-01 Coeff-Com: 0.280D-02 0.418D+00 0.630D+00 Coeff: -0.232D-06-0.206D-06 0.154D-03 0.140D-03 0.202D-03-0.287D-02 Coeff: -0.216D-02 0.196D-02 0.129D-01 0.250D-02-0.287D-01-0.350D-01 Coeff: 0.280D-02 0.418D+00 0.630D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=1.05D-06 DE=-9.28D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.91D+00 3.00D+00 2.68D+00 2.27D+00 CP: 2.09D+00 1.37D+00 1.41D+00 1.20D+00 7.47D-01 E= -4782.96614268930 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4782.96614268931 IErMin=16 ErrMin= 8.36D-08 ErrMax= 8.36D-08 EMaxC= 1.00D+00 BMatC= 7.02D-13 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-06-0.363D-07 0.340D-04 0.373D-04 0.721D-04-0.263D-03 Coeff-Com: -0.526D-03-0.190D-03 0.146D-02 0.167D-02-0.825D-03-0.730D-02 Coeff-Com: -0.124D-01 0.593D-01 0.149D+00 0.810D+00 Coeff: -0.161D-06-0.363D-07 0.340D-04 0.373D-04 0.721D-04-0.263D-03 Coeff: -0.526D-03-0.190D-03 0.146D-02 0.167D-02-0.825D-03-0.730D-02 Coeff: -0.124D-01 0.593D-01 0.149D+00 0.810D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.87D-07 DE= 8.19D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 7.30D-09 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.91D+00 3.00D+00 2.68D+00 2.27D+00 CP: 2.09D+00 1.37D+00 1.41D+00 1.22D+00 8.09D-01 CP: 1.22D+00 E= -4782.96614268932 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4782.96614268932 IErMin=17 ErrMin= 8.19D-08 ErrMax= 8.19D-08 EMaxC= 1.00D+00 BMatC= 5.21D-13 BMatP= 7.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-08 0.804D-08-0.107D-04-0.117D-04-0.227D-04 0.324D-03 Coeff-Com: 0.204D-03-0.464D-03-0.140D-02 0.509D-03 0.413D-02 0.204D-02 Coeff-Com: -0.521D-02-0.436D-01-0.398D-01 0.309D+00 0.774D+00 Coeff: -0.300D-08 0.804D-08-0.107D-04-0.117D-04-0.227D-04 0.324D-03 Coeff: 0.204D-03-0.464D-03-0.140D-02 0.509D-03 0.413D-02 0.204D-02 Coeff: -0.521D-02-0.436D-01-0.398D-01 0.309D+00 0.774D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.45D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 4.30D-09 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.91D+00 3.00D+00 2.68D+00 2.27D+00 CP: 2.09D+00 1.37D+00 1.41D+00 1.22D+00 8.26D-01 CP: 1.46D+00 1.45D+00 E= -4782.96614268933 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4782.96614268933 IErMin=18 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D+00 BMatC= 2.63D-14 BMatP= 5.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-07 0.132D-07-0.140D-04-0.156D-04-0.290D-04 0.150D-03 Coeff-Com: 0.236D-03-0.391D-04-0.747D-03-0.522D-03 0.124D-02 0.279D-02 Coeff-Com: 0.307D-02-0.300D-01-0.585D-01-0.219D+00 0.196D+00 0.111D+01 Coeff: 0.508D-07 0.132D-07-0.140D-04-0.156D-04-0.290D-04 0.150D-03 Coeff: 0.236D-03-0.391D-04-0.747D-03-0.522D-03 0.124D-02 0.279D-02 Coeff: 0.307D-02-0.300D-01-0.585D-01-0.219D+00 0.196D+00 0.111D+01 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.97D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 2.05D-09 CP: 1.00D+00 6.14D-02 1.03D+00 4.58D-01 7.41D-01 CP: 1.92D+00 1.91D+00 3.00D+00 2.68D+00 2.27D+00 CP: 2.09D+00 1.37D+00 1.41D+00 1.22D+00 8.48D-01 CP: 1.70D+00 2.18D+00 1.59D+00 E= -4782.96614268929 Delta-E= 0.000000000040 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -4782.96614268933 IErMin=18 ErrMin= 3.09D-08 ErrMax= 3.21D-08 EMaxC= 1.00D+00 BMatC= 7.77D-14 BMatP= 2.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-07 0.579D-08-0.107D-05 0.717D-06 0.635D-05-0.105D-03 Coeff-Com: -0.276D-04 0.300D-03 0.408D-03-0.750D-03-0.178D-02 0.392D-03 Coeff-Com: 0.496D-02 0.982D-02-0.650D-02-0.271D+00-0.286D+00 0.580D+00 Coeff-Com: 0.969D+00 Coeff: 0.193D-07 0.579D-08-0.107D-05 0.717D-06 0.635D-05-0.105D-03 Coeff: -0.276D-04 0.300D-03 0.408D-03-0.750D-03-0.178D-02 0.392D-03 Coeff: 0.496D-02 0.982D-02-0.650D-02-0.271D+00-0.286D+00 0.580D+00 Coeff: 0.969D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=2.38D-07 DE= 4.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4782.96614269 A.U. after 19 cycles Convg = 0.8978D-08 -V/T = 2.0035 KE= 4.766423989635D+03 PE=-1.507160621444D+04 EE= 3.687656958301D+03 Leave Link 502 at Sat Feb 6 19:33:02 2010, MaxMem= 33554432 cpu: 50.0 (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 19:33:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:33:10 2010, MaxMem= 33554432 cpu: 7.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.95165171D+00 1.22937831D+00-1.46335429D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000766331 0.049139742 0.000191077 2 17 -0.000092164 -0.000493647 0.000199057 3 17 0.002996141 0.005464169 -0.000456084 4 17 -0.000933378 0.001037513 -0.000109031 5 6 0.002046844 -0.040577705 0.005440600 6 6 -0.003738596 -0.039154302 -0.005377717 7 17 0.003513317 0.007639309 -0.005894961 8 17 -0.002544110 0.004312065 -0.004299474 9 17 -0.003483371 0.005549607 0.004385874 10 17 0.003001648 0.007083249 0.005920660 ------------------------------------------------------------------- Cartesian Forces: Max 0.049139742 RMS 0.014163729 Leave Link 716 at Sat Feb 6 19:33:10 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 0.028386996 RMS 0.008089152 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 = .80892D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.78D-02 DEPred=-1.99D-02 R= 1.40D+00 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 8.4853D-01 1.4698D+00 Trust test= 1.40D+00 RLast= 4.90D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00894 0.01262 0.01383 0.02027 0.03806 Eigenvalues --- 0.04345 0.06248 0.06560 0.07868 0.11199 Eigenvalues --- 0.11291 0.11323 0.12252 0.13680 0.16493 Eigenvalues --- 0.21744 0.24906 0.24993 0.26103 0.28574 Eigenvalues --- 0.29539 0.29544 0.29569 0.500591000.00000 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=-2.35749528D-02 EMin= 8.94320569D-03 Quartic linear search produced a step of 0.95889. Iteration 1 RMS(Cart)= 0.08538830 RMS(Int)= 0.08821275 Iteration 2 RMS(Cart)= 0.05114814 RMS(Int)= 0.04512493 Iteration 3 RMS(Cart)= 0.05099647 RMS(Int)= 0.00446887 Iteration 4 RMS(Cart)= 0.00321171 RMS(Int)= 0.00371041 Iteration 5 RMS(Cart)= 0.00000711 RMS(Int)= 0.00371041 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00371041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24435 0.00049 0.01389 -0.00887 0.00502 4.24937 R2 4.31108 -0.00352 -0.02729 -0.02696 -0.05425 4.25684 R3 4.29348 -0.00099 -0.02403 0.00102 -0.02302 4.27046 R4 4.33679 -0.02783 -0.28149 -0.32533 -0.60537 3.73142 R5 4.35538 -0.02839 -0.30024 -0.31790 -0.61629 3.73909 R6 2.59370 0.02169 -0.06148 0.09039 0.02420 2.61791 R7 3.40497 0.00631 0.02473 0.02900 0.05373 3.45871 R8 3.40814 0.00686 0.03291 0.02851 0.06143 3.46957 R9 3.39640 0.00749 0.03024 0.03147 0.06171 3.45810 R10 3.41527 0.00525 0.02891 0.02312 0.05203 3.46730 A1 1.49169 0.00732 0.08998 -0.00766 0.08052 1.57220 A2 1.49107 0.00110 0.03481 -0.00875 0.02642 1.51749 A3 2.83063 -0.00536 -0.01104 -0.03740 -0.05697 2.77366 A4 2.84513 -0.00387 -0.01432 -0.02921 -0.05200 2.79314 A5 1.66580 -0.00687 -0.07585 -0.00275 -0.07502 1.59078 A6 1.66685 -0.00762 -0.09410 -0.00275 -0.09747 1.56938 A7 1.62871 -0.00117 -0.03485 0.01306 -0.02083 1.60788 A8 1.62507 -0.00085 -0.03484 0.02037 -0.01229 1.61277 A9 1.92642 0.00212 0.01013 0.04991 0.06007 1.98649 A10 1.91603 0.01008 0.04459 0.07621 0.12097 2.03700 A11 2.12465 -0.00054 -0.02365 0.00188 -0.02042 2.10423 A12 2.11230 0.00378 0.00555 0.01715 0.02609 2.13839 A13 1.95809 -0.00595 0.00113 -0.05705 -0.06568 1.89241 A14 1.91337 0.00972 0.03700 0.07836 0.11658 2.02995 A15 1.94132 0.00136 -0.01004 0.05184 0.04342 1.98474 A16 2.12741 0.00249 -0.01285 0.01220 0.00356 2.13097 A17 2.10606 0.00097 -0.00401 0.01021 0.00610 2.11216 A18 1.96134 -0.00593 0.00530 -0.06002 -0.06202 1.89933 D1 -1.14648 -0.00057 -0.03365 0.02557 -0.01151 -1.15799 D2 1.02079 0.00031 0.00333 0.04030 0.04672 1.06752 D3 0.46138 0.00086 0.02355 -0.01595 0.00722 0.46860 D4 2.62866 0.00175 0.06053 -0.00122 0.06545 2.69410 D5 -2.63685 -0.00157 -0.04102 0.00628 -0.03993 -2.67679 D6 -0.46958 -0.00069 -0.00403 0.02101 0.01830 -0.45128 D7 -1.00414 -0.00138 -0.02032 -0.04817 -0.07098 -1.07512 D8 1.17577 -0.00101 0.00569 -0.03205 -0.02361 1.15216 D9 -2.61859 -0.00059 -0.01542 -0.00587 -0.02755 -2.64614 D10 -0.43868 -0.00022 0.01060 0.01025 0.01982 -0.41886 D11 0.47132 0.00063 -0.01156 -0.00375 -0.01621 0.45511 D12 2.65123 0.00100 0.01445 0.01237 0.03115 2.68239 D13 2.68202 -0.00850 -0.04781 -0.11171 -0.15376 2.52826 D14 0.01327 -0.00072 -0.01871 -0.00132 -0.01988 -0.00660 D15 0.01350 -0.00010 -0.00244 -0.00083 -0.00341 0.01009 D16 -2.65524 0.00767 0.02667 0.10956 0.13046 -2.52478 Item Value Threshold Converged? Maximum Force 0.028387 0.000450 NO RMS Force 0.008089 0.000300 NO Maximum Displacement 0.651143 0.001800 NO RMS Displacement 0.163299 0.001200 NO Predicted change in Energy=-3.493492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:33:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.018404 0.268969 0.013575 2 17 0 -0.999859 -1.979623 0.016604 3 17 0 -3.270908 0.253541 -0.003309 4 17 0 1.238823 0.167130 -0.023649 5 6 0 -0.996871 2.112594 0.720370 6 6 0 -1.028855 2.127759 -0.664514 7 17 0 0.417266 2.634212 -1.664991 8 17 0 -2.560880 2.574402 -1.570032 9 17 0 -2.486042 2.549667 1.690535 10 17 0 0.487391 2.611683 1.678931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.248671 0.000000 3 Cl 2.252620 3.185135 0.000000 4 Cl 2.259830 3.101913 4.510605 0.000000 5 C 1.974582 4.152293 3.025068 3.055604 0.000000 6 C 1.978639 4.163574 2.996112 3.065475 1.385336 7 Cl 3.236218 5.111114 4.693763 3.074972 2.821669 8 Cl 3.194067 5.068861 2.888798 4.756469 2.811642 9 Cl 3.188689 5.052252 2.959276 4.742312 1.830269 10 Cl 3.244864 5.104443 4.745058 3.072339 1.836018 6 7 8 9 10 6 C 0.000000 7 Cl 1.829950 0.000000 8 Cl 1.834817 2.980260 0.000000 9 Cl 2.801367 4.438006 3.261519 0.000000 10 Cl 2.832829 3.344733 4.455234 2.974102 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4775811 0.4369448 0.3537419 Leave Link 202 at Sat Feb 6 19:33:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1892.8902355237 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 19:33:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 622 NPtTot= 82486 NUsed= 86983 NTot= 87015 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:33:10 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 19:33:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.12031125240 Leave Link 401 at Sat Feb 6 19:33:12 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86880 words used for storage of precomputed grid. IEnd= 163834 IEndB= 163834 NGot= 33554432 MDV= 33426421 LenX= 33426421 LenY= 33406936 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.95369818000 DIIS: error= 1.61D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.95369818000 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 1.61D-02 EMaxC= 1.00D-01 BMatC= 6.94D-02 BMatP= 6.94D-02 IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.65D-02 MaxDP=2.70D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-02 CP: 1.01D+00 E= -4779.64884538614 Delta-E= 3.304852793861 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.88D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4782.95369818000 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 3.88D-01 EMaxC= 1.00D+00 BMatC= 6.06D+00 BMatP= 6.94D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D+00 0.167D-01 Coeff: 0.983D+00 0.167D-01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.68D-03 MaxDP=1.22D-01 DE= 3.30D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.11D-03 CP: 1.00D+00 9.68D-02 E= -4782.97093790052 Delta-E= -3.322092514386 Rises=F Damp=F DIIS: error= 3.17D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4782.97093790052 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 3.17D-02 EMaxC= 1.00D+00 BMatC= 3.56D-02 BMatP= 6.94D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D+00 0.510D-01 0.788D+00 Coeff: 0.161D+00 0.510D-01 0.788D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.98D-03 MaxDP=3.10D-02 DE=-3.32D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 1.00D+00 1.67D-01 8.88D-01 E= -4782.97787176596 Delta-E= -0.006933865438 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4782.97787176596 IErMin= 1 ErrMin= 1.61D-02 ErrMax= 2.20D-02 EMaxC= 1.00D+00 BMatC= 2.06D-02 BMatP= 3.56D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02 0.741D-02 0.469D+00 0.521D+00 Coeff: 0.275D-02 0.741D-02 0.469D+00 0.521D+00 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=3.72D-02 DE=-6.93D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.49D-04 CP: 1.01D+00 1.54D-01 1.01D+00 4.39D-01 E= -4782.99031141681 Delta-E= -0.012439650851 Rises=F Damp=F DIIS: error= 3.56D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4782.99031141681 IErMin= 5 ErrMin= 3.56D-03 ErrMax= 3.56D-03 EMaxC= 1.00D+00 BMatC= 2.11D-03 BMatP= 2.06D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-02-0.181D-02 0.266D+00 0.354D+00 0.386D+00 Coeff: -0.411D-02-0.181D-02 0.266D+00 0.354D+00 0.386D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=1.70D-02 DE=-1.24D-02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 1.48D-01 9.89D-01 5.74D-01 5.16D-01 E= -4782.99231844181 Delta-E= -0.002007024998 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4782.99231844181 IErMin= 6 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D+00 BMatC= 1.25D-04 BMatP= 2.11D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02-0.132D-02 0.871D-01 0.737D-01 0.727D-01 0.769D+00 Coeff: -0.121D-02-0.132D-02 0.871D-01 0.737D-01 0.727D-01 0.769D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=8.41D-05 MaxDP=1.28D-03 DE=-2.01D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.62D-05 CP: 1.00D+00 1.45D-01 9.94D-01 5.66D-01 5.45D-01 CP: 1.11D+00 E= -4782.99239827409 Delta-E= -0.000079832277 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4782.99239827409 IErMin= 7 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D+00 BMatC= 5.93D-06 BMatP= 1.25D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-04 0.192D-04-0.600D-02-0.359D-01-0.511D-01 0.347D+00 Coeff-Com: 0.746D+00 Coeff: -0.826D-04 0.192D-04-0.600D-02-0.359D-01-0.511D-01 0.347D+00 Coeff: 0.746D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.51D-05 MaxDP=8.14D-04 DE=-7.98D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-05 CP: 1.00D+00 1.45D-01 9.98D-01 5.62D-01 5.52D-01 CP: 1.35D+00 9.58D-01 E= -4782.99240893982 Delta-E= -0.000010665737 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4782.99240893982 IErMin= 7 ErrMin= 1.67D-04 ErrMax= 2.05D-04 EMaxC= 1.00D+00 BMatC= 1.97D-06 BMatP= 5.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-04 0.119D-03-0.116D-01-0.160D-01-0.186D-01 0.667D-01 Coeff-Com: 0.229D+00 0.751D+00 Coeff: 0.664D-04 0.119D-03-0.116D-01-0.160D-01-0.186D-01 0.667D-01 Coeff: 0.229D+00 0.751D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=3.36D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 9.02D-06 CP: 1.00D+00 1.46D-01 9.98D-01 5.66D-01 5.62D-01 CP: 1.40D+00 1.03D+00 1.11D+00 E= -4782.99241177134 Delta-E= -0.000002831519 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4782.99241177134 IErMin= 9 ErrMin= 6.92D-05 ErrMax= 6.92D-05 EMaxC= 1.00D+00 BMatC= 1.53D-07 BMatP= 1.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04 0.336D-04-0.436D-02 0.803D-03 0.307D-02-0.600D-01 Coeff-Com: -0.766D-01 0.318D+00 0.819D+00 Coeff: 0.416D-04 0.336D-04-0.436D-02 0.803D-03 0.307D-02-0.600D-01 Coeff: -0.766D-01 0.318D+00 0.819D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=3.04D-04 DE=-2.83D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.26D-06 CP: 1.00D+00 1.46D-01 9.98D-01 5.68D-01 5.67D-01 CP: 1.45D+00 1.09D+00 1.45D+00 1.14D+00 E= -4782.99241249070 Delta-E= -0.000000719359 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4782.99241249070 IErMin=10 ErrMin= 5.93D-05 ErrMax= 5.93D-05 EMaxC= 1.00D+00 BMatC= 1.78D-07 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-05-0.258D-04 0.228D-02 0.407D-02 0.516D-02-0.475D-01 Coeff-Com: -0.807D-01-0.775D-01 0.341D+00 0.853D+00 Coeff: 0.936D-05-0.258D-04 0.228D-02 0.407D-02 0.516D-02-0.475D-01 Coeff: -0.807D-01-0.775D-01 0.341D+00 0.853D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.89D-06 MaxDP=2.01D-04 DE=-7.19D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.13D+00 1.62D+00 1.46D+00 1.26D+00 E= -4782.99241282869 Delta-E= -0.000000337988 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4782.99241282869 IErMin=11 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D+00 BMatC= 5.59D-09 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-05-0.115D-04 0.151D-02 0.131D-02 0.137D-02-0.313D-02 Coeff-Com: -0.147D-01-0.718D-01-0.187D-01 0.194D+00 0.910D+00 Coeff: -0.929D-05-0.115D-04 0.151D-02 0.131D-02 0.137D-02-0.313D-02 Coeff: -0.147D-01-0.718D-01-0.187D-01 0.194D+00 0.910D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=9.02D-05 DE=-3.38D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 9.50D-07 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.14D+00 1.69D+00 1.60D+00 1.54D+00 CP: 1.25D+00 E= -4782.99241287255 Delta-E= -0.000000043859 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4782.99241287255 IErMin=12 ErrMin= 7.55D-06 ErrMax= 7.55D-06 EMaxC= 1.00D+00 BMatC= 5.64D-09 BMatP= 5.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.297D-05 0.640D-04-0.619D-03-0.931D-03 0.172D-01 Coeff-Com: 0.190D-01-0.188D-01-0.144D+00-0.209D+00 0.620D+00 0.716D+00 Coeff: -0.104D-04 0.297D-05 0.640D-04-0.619D-03-0.931D-03 0.172D-01 Coeff: 0.190D-01-0.188D-01-0.144D+00-0.209D+00 0.620D+00 0.716D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=5.76D-05 DE=-4.39D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.15D+00 1.73D+00 1.68D+00 1.71D+00 CP: 1.62D+00 9.39D-01 E= -4782.99241288887 Delta-E= -0.000000016325 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4782.99241288887 IErMin=13 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D+00 BMatC= 4.77D-10 BMatP= 5.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-06 0.265D-05-0.243D-03-0.312D-03-0.354D-03 0.454D-02 Coeff-Com: 0.579D-02 0.577D-02-0.352D-01-0.682D-01 0.446D-01 0.166D+00 Coeff-Com: 0.877D+00 Coeff: -0.552D-06 0.265D-05-0.243D-03-0.312D-03-0.354D-03 0.454D-02 Coeff: 0.579D-02 0.577D-02-0.352D-01-0.682D-01 0.446D-01 0.166D+00 Coeff: 0.877D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=1.21D-05 DE=-1.63D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.15D+00 1.74D+00 1.69D+00 1.74D+00 CP: 1.71D+00 1.06D+00 1.20D+00 E= -4782.99241288978 Delta-E= -0.000000000901 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4782.99241288978 IErMin=14 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D+00 BMatC= 9.49D-11 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-05 0.108D-05-0.167D-03-0.757D-04-0.372D-04-0.647D-03 Coeff-Com: -0.201D-03 0.711D-02 0.615D-02 0.874D-03-0.888D-01-0.404D-01 Coeff-Com: 0.504D+00 0.612D+00 Coeff: 0.165D-05 0.108D-05-0.167D-03-0.757D-04-0.372D-04-0.647D-03 Coeff: -0.201D-03 0.711D-02 0.615D-02 0.874D-03-0.888D-01-0.404D-01 Coeff: 0.504D+00 0.612D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=3.26D-06 DE=-9.01D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.15D+00 1.74D+00 1.70D+00 1.76D+00 CP: 1.73D+00 1.12D+00 1.32D+00 7.83D-01 E= -4782.99241288991 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 5.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4782.99241288991 IErMin=15 ErrMin= 5.20D-07 ErrMax= 5.20D-07 EMaxC= 1.00D+00 BMatC= 1.35D-11 BMatP= 9.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-06-0.739D-07-0.176D-04 0.300D-04 0.612D-04-0.103D-02 Coeff-Com: -0.119D-02 0.114D-02 0.872D-02 0.127D-01-0.370D-01-0.459D-01 Coeff-Com: -0.455D-02 0.246D+00 0.821D+00 Coeff: 0.654D-06-0.739D-07-0.176D-04 0.300D-04 0.612D-04-0.103D-02 Coeff: -0.119D-02 0.114D-02 0.872D-02 0.127D-01-0.370D-01-0.459D-01 Coeff: -0.455D-02 0.246D+00 0.821D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=1.15D-06 DE=-1.36D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.15D+00 1.74D+00 1.70D+00 1.76D+00 CP: 1.74D+00 1.13D+00 1.39D+00 9.29D-01 9.50D-01 E= -4782.99241288993 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4782.99241288993 IErMin=16 ErrMin= 4.23D-07 ErrMax= 4.23D-07 EMaxC= 1.00D+00 BMatC= 8.39D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-07-0.114D-06 0.764D-05 0.276D-04 0.450D-04-0.340D-03 Coeff-Com: -0.568D-03-0.203D-03 0.326D-02 0.514D-02-0.804D-02-0.159D-01 Coeff-Com: -0.478D-01 0.567D-01 0.384D+00 0.623D+00 Coeff: 0.948D-07-0.114D-06 0.764D-05 0.276D-04 0.450D-04-0.340D-03 Coeff: -0.568D-03-0.203D-03 0.326D-02 0.514D-02-0.804D-02-0.159D-01 Coeff: -0.478D-01 0.567D-01 0.384D+00 0.623D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=4.65D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 7.09D-09 CP: 1.00D+00 1.46D-01 9.98D-01 5.67D-01 5.68D-01 CP: 1.47D+00 1.15D+00 1.74D+00 1.70D+00 1.76D+00 CP: 1.75D+00 1.13D+00 1.39D+00 9.52D-01 1.01D+00 CP: 6.85D-01 E= -4782.99241288993 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4782.99241288993 IErMin=17 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D+00 BMatC= 1.18D-13 BMatP= 8.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-08-0.450D-07 0.477D-05 0.939D-05 0.133D-04-0.498D-04 Coeff-Com: -0.138D-03-0.178D-03 0.612D-03 0.118D-02-0.458D-03-0.310D-02 Coeff-Com: -0.202D-01 0.393D-02 0.997D-01 0.280D+00 0.638D+00 Coeff: -0.112D-08-0.450D-07 0.477D-05 0.939D-05 0.133D-04-0.498D-04 Coeff: -0.138D-03-0.178D-03 0.612D-03 0.118D-02-0.458D-03-0.310D-02 Coeff: -0.202D-01 0.393D-02 0.997D-01 0.280D+00 0.638D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=8.36D-08 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4782.99241289 A.U. after 17 cycles Convg = 0.4918D-08 -V/T = 2.0035 KE= 4.766375631521D+03 PE=-1.518749571600D+04 EE= 3.745237436064D+03 Leave Link 502 at Sat Feb 6 19:33:59 2010, MaxMem= 33554432 cpu: 46.6 (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 19:33:59 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:33:59 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 19:34:07 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92159266D+00 3.76779082D-01-6.36501149D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004025877 0.035890622 0.000413012 2 17 -0.003127283 -0.005759489 0.000320152 3 17 -0.007886192 -0.028921197 0.002349657 4 17 0.004098781 -0.010653507 -0.000484311 5 6 -0.000289948 -0.021026644 0.025820778 6 6 -0.001300834 -0.021148641 -0.026456050 7 17 -0.003078137 0.008820058 -0.001314380 8 17 0.007345821 0.019730767 -0.009255263 9 17 0.004065578 0.014807281 0.008514781 10 17 -0.003853665 0.008260751 0.000091625 ------------------------------------------------------------------- Cartesian Forces: Max 0.035890622 RMS 0.013722671 Leave Link 716 at Sat Feb 6 19:34:07 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040062123 RMS 0.015266963 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 = .15267D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.63D-02 DEPred=-3.49D-02 R= 7.52D-01 SS= 1.41D+00 RLast= 9.45D-01 DXNew= 1.4270D+00 2.8350D+00 Trust test= 7.52D-01 RLast= 9.45D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.01578 0.01836 0.02671 0.04208 Eigenvalues --- 0.04360 0.05325 0.06575 0.07717 0.11239 Eigenvalues --- 0.11306 0.11715 0.12718 0.13387 0.17044 Eigenvalues --- 0.24835 0.24993 0.25800 0.27975 0.29362 Eigenvalues --- 0.29540 0.29543 0.30674 0.590101000.00000 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=-2.68170388D-02 EMin= 1.11020689D-02 Quartic linear search produced a step of -0.08491. Iteration 1 RMS(Cart)= 0.08410659 RMS(Int)= 0.00590804 Iteration 2 RMS(Cart)= 0.00542079 RMS(Int)= 0.00182132 Iteration 3 RMS(Cart)= 0.00001519 RMS(Int)= 0.00182128 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00182128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24937 0.00573 -0.00043 0.06306 0.06264 4.31201 R2 4.25684 0.00807 0.00461 0.03120 0.03580 4.29264 R3 4.27046 0.00458 0.00195 0.00403 0.00599 4.27645 R4 3.73142 0.00307 0.05140 -0.22837 -0.17641 3.55501 R5 3.73909 0.01029 0.05233 -0.17835 -0.12606 3.61303 R6 2.61791 0.02925 -0.00205 0.01592 0.01317 2.63108 R7 3.45871 0.00474 -0.00456 0.04197 0.03741 3.49611 R8 3.46957 -0.00082 -0.00522 0.03835 0.03313 3.50270 R9 3.45810 0.00073 -0.00524 0.03994 0.03470 3.49280 R10 3.46730 0.00324 -0.00442 0.04121 0.03679 3.50409 A1 1.57220 -0.03871 -0.00684 -0.04118 -0.04717 1.52503 A2 1.51749 -0.01284 -0.00224 -0.01885 -0.02160 1.49589 A3 2.77366 -0.00440 0.00484 -0.02588 -0.02131 2.75235 A4 2.79314 -0.00277 0.00442 -0.02048 -0.01650 2.77664 A5 1.59078 0.03743 0.00637 0.04311 0.04851 1.63929 A6 1.56938 0.04006 0.00828 0.06916 0.07821 1.64759 A7 1.60788 0.01000 0.00177 0.00119 0.00219 1.61008 A8 1.61277 0.00895 0.00104 -0.00231 -0.00232 1.61046 A9 1.98649 0.02567 -0.00510 0.11240 0.10640 2.09289 A10 2.03700 -0.00549 -0.01027 0.05213 0.04120 2.07821 A11 2.10423 0.01117 0.00173 0.00348 0.00243 2.10666 A12 2.13839 -0.00757 -0.00222 -0.03238 -0.03600 2.10239 A13 1.89241 -0.01279 0.00558 -0.06258 -0.06267 1.82974 A14 2.02995 -0.00287 -0.00990 0.05591 0.04322 2.07317 A15 1.98474 0.03080 -0.00369 0.14433 0.13840 2.12314 A16 2.13097 -0.00393 -0.00030 -0.03312 -0.03432 2.09665 A17 2.11216 0.01112 -0.00052 0.01992 0.01890 2.13105 A18 1.89933 -0.01716 0.00527 -0.07508 -0.07708 1.82225 D1 -1.15799 -0.00015 0.00098 -0.07136 -0.07069 -1.22868 D2 1.06752 0.00095 -0.00397 -0.00441 -0.00741 1.06010 D3 0.46860 -0.01140 -0.00061 -0.07828 -0.08005 0.38855 D4 2.69410 -0.01031 -0.00556 -0.01133 -0.01678 2.67733 D5 -2.67679 0.00919 0.00339 -0.02455 -0.02097 -2.69776 D6 -0.45128 0.01028 -0.00155 0.04240 0.04231 -0.40898 D7 -1.07512 0.00146 0.00603 -0.00769 -0.00292 -1.07804 D8 1.15216 0.00345 0.00201 0.07424 0.07762 1.22978 D9 -2.64614 0.00456 0.00234 -0.07748 -0.07559 -2.72173 D10 -0.41886 0.00655 -0.00168 0.00445 0.00495 -0.41392 D11 0.45511 -0.01133 0.00138 -0.06784 -0.06855 0.38657 D12 2.68239 -0.00934 -0.00265 0.01408 0.01199 2.69438 D13 2.52826 -0.02151 0.01306 -0.18087 -0.16533 2.36293 D14 -0.00660 0.00355 0.00169 0.01648 0.01821 0.01161 D15 0.01009 0.00011 0.00029 0.01401 0.01407 0.02415 D16 -2.52478 0.02517 -0.01108 0.21136 0.19761 -2.32717 Item Value Threshold Converged? Maximum Force 0.040062 0.000450 NO RMS Force 0.015267 0.000300 NO Maximum Displacement 0.303708 0.001800 NO RMS Displacement 0.085173 0.001200 NO Predicted change in Energy=-1.587610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:34:07 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 -1.037970 0.282443 0.009285 2 17 0 -0.966822 -1.998227 0.022536 3 17 0 -3.301910 0.108223 0.074391 4 17 0 1.222505 0.183285 -0.030561 5 6 0 -1.023000 2.028366 0.709683 6 6 0 -1.047850 2.065031 -0.681919 7 17 0 0.427434 2.663737 -1.620716 8 17 0 -2.497457 2.735117 -1.624253 9 17 0 -2.463816 2.638929 1.696594 10 17 0 0.470547 2.613429 1.638482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.281818 0.000000 3 Cl 2.271567 3.145228 0.000000 4 Cl 2.262999 3.091111 4.526254 0.000000 5 C 1.881231 4.085190 3.046962 2.999096 0.000000 6 C 1.911931 4.124668 3.079267 3.019892 1.392307 7 Cl 3.236491 5.135965 4.828254 3.051782 2.817483 8 Cl 3.288490 5.240163 3.230032 4.784331 2.849698 9 Cl 3.230028 5.152347 3.120643 4.754179 1.850063 10 Cl 3.219224 5.093593 4.791020 3.042491 1.853551 6 7 8 9 10 6 C 0.000000 7 Cl 1.848310 0.000000 8 Cl 1.854284 2.925764 0.000000 9 Cl 2.826950 4.400510 3.322411 0.000000 10 Cl 2.826753 3.259872 4.412403 2.935050 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4820282 0.4244115 0.3463662 Leave Link 202 at Sat Feb 6 19:34:07 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1882.7298485318 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 19:34:07 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:34:07 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 19:34:08 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= -4783.17108679791 Leave Link 401 at Sat Feb 6 19:34:09 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.98740774033 DIIS: error= 8.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.98740774033 IErMin= 1 ErrMin= 8.23D-03 ErrMax= 8.23D-03 EMaxC= 1.00D-01 BMatC= 2.07D-02 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-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=2.33D-03 MaxDP=3.24D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.25D-04 CP: 1.00D+00 E= -4782.99548653496 Delta-E= -0.008078794628 Rises=F Damp=T DIIS: error= 4.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4782.99548653496 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 4.08D-03 EMaxC= 1.00D-01 BMatC= 5.55D-03 BMatP= 2.07D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: -0.707D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.679D+00 0.168D+01 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=3.74D-02 DE=-8.08D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-03 CP: 1.00D+00 1.85D+00 E= -4782.96986617943 Delta-E= 0.025620355524 Rises=F Damp=F DIIS: error= 4.31D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4782.99548653496 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 4.31D-02 EMaxC= 1.00D-01 BMatC= 6.57D-02 BMatP= 5.55D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.869D+00 0.131D+00 Coeff: 0.000D+00 0.869D+00 0.131D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=3.66D-02 DE= 2.56D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.48D-04 CP: 9.99D-01 2.02D+00 -1.52D-01 E= -4782.99843677099 Delta-E= -0.028570591558 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4782.99843677099 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 1.87D-02 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 5.55D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.269D+00 0.731D+00 Coeff: 0.000D+00 0.000D+00 0.269D+00 0.731D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.77D-04 MaxDP=2.21D-02 DE=-2.86D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 1.98D+00 4.41D-01 4.23D-01 E= -4783.00179588304 Delta-E= -0.003359112046 Rises=F Damp=F DIIS: error= 1.29D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00179588304 IErMin= 2 ErrMin= 4.08D-03 ErrMax= 1.29D-02 EMaxC= 1.00D-01 BMatC= 5.86D-03 BMatP= 5.55D-03 IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01 Coeff-Com: 0.189D+00-0.381D+00 0.945D-02 0.548D+00 0.634D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.394D+00 0.606D+00 Coeff: 0.164D+00-0.332D+00 0.824D-02 0.528D+00 0.631D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=9.25D-03 DE=-3.36D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 2.02D+00 2.19D-01 8.47D-01 6.88D-01 E= -4783.00488505813 Delta-E= -0.003089175096 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00488505813 IErMin= 6 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 5.55D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.105D+00-0.211D+00-0.406D-01 0.213D+00 0.366D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D+00-0.211D+00-0.405D-01 0.212D+00 0.365D+00 0.570D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=1.11D-03 DE=-3.09D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 1.00D+00 2.02D+00 2.21D-01 8.51D-01 8.08D-01 CP: 8.72D-01 E= -4783.00489438734 Delta-E= -0.000009329204 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00489438734 IErMin= 6 ErrMin= 2.69D-04 ErrMax= 2.86D-04 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 9.00D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.286D-01-0.573D-01-0.230D-01 0.384D-01 0.939D-01 0.270D+00 Coeff-Com: 0.649D+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: 0.285D-01-0.571D-01-0.230D-01 0.383D-01 0.937D-01 0.270D+00 Coeff: 0.650D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=4.99D-04 DE=-9.33D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.12D-06 CP: 1.00D+00 2.02D+00 2.15D-01 8.67D-01 8.43D-01 CP: 1.00D+00 9.98D-01 E= -4783.00489794020 Delta-E= -0.000003552865 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00489794020 IErMin= 8 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 4.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.393D-02-0.338D-02-0.133D-01-0.141D-01 0.288D-01 Coeff-Com: 0.306D+00 0.693D+00 Coeff: -0.188D-02 0.393D-02-0.338D-02-0.133D-01-0.141D-01 0.288D-01 Coeff: 0.306D+00 0.693D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=2.18D-04 DE=-3.55D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.26D-06 CP: 1.00D+00 2.02D+00 2.15D-01 8.73D-01 8.65D-01 CP: 1.08D+00 1.20D+00 1.07D+00 E= -4783.00489846682 Delta-E= -0.000000526621 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00489846682 IErMin= 9 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.318D-01 0.928D-02-0.313D-01-0.594D-01-0.117D+00 Coeff-Com: -0.981D-01 0.504D+00 0.777D+00 Coeff: -0.158D-01 0.318D-01 0.928D-02-0.313D-01-0.594D-01-0.117D+00 Coeff: -0.981D-01 0.504D+00 0.777D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=2.17D-04 DE=-5.27D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 2.02D+00 2.16D-01 8.78D-01 8.80D-01 CP: 1.16D+00 1.40D+00 1.56D+00 9.34D-01 E= -4783.00489883305 Delta-E= -0.000000366228 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00489883305 IErMin=10 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-02 0.187D-01 0.638D-02-0.163D-01-0.332D-01-0.781D-01 Coeff-Com: -0.132D+00 0.140D+00 0.492D+00 0.612D+00 Coeff: -0.933D-02 0.187D-01 0.638D-02-0.163D-01-0.332D-01-0.781D-01 Coeff: -0.132D+00 0.140D+00 0.492D+00 0.612D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=8.27D-05 DE=-3.66D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.87D-01 CP: 1.18D+00 1.48D+00 1.73D+00 1.18D+00 9.33D-01 E= -4783.00489889132 Delta-E= -0.000000058273 Rises=F Damp=F DIIS: error= 4.37D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00489889132 IErMin=11 ErrMin= 4.37D-06 ErrMax= 4.37D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.213D-02 0.778D-03-0.105D-02-0.248D-02-0.929D-02 Coeff-Com: -0.412D-01-0.514D-01 0.695D-01 0.314D+00 0.720D+00 Coeff: -0.107D-02 0.213D-02 0.778D-03-0.105D-02-0.248D-02-0.929D-02 Coeff: -0.412D-01-0.514D-01 0.695D-01 0.314D+00 0.720D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.92D-05 DE=-5.83D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.79D+00 1.27D+00 1.12D+00 CP: 1.01D+00 E= -4783.00489889966 Delta-E= -0.000000008342 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00489889966 IErMin=11 ErrMin= 4.37D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.994D-03-0.199D-02-0.708D-03 0.206D-02 0.450D-02 0.101D-01 Coeff-Com: 0.953D-02-0.377D-01-0.597D-01 0.155D-02 0.153D+00 0.919D+00 Coeff: 0.994D-03-0.199D-02-0.708D-03 0.206D-02 0.450D-02 0.101D-01 Coeff: 0.953D-02-0.377D-01-0.597D-01 0.155D-02 0.153D+00 0.919D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=9.29D-06 DE=-8.34D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.82D+00 1.31D+00 1.21D+00 CP: 1.17D+00 1.18D+00 E= -4783.00489890126 Delta-E= -0.000000001599 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00489890126 IErMin=13 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.154D-02-0.527D-03 0.136D-02 0.305D-02 0.740D-02 Coeff-Com: 0.125D-01-0.125D-01-0.472D-01-0.512D-01-0.454D-01 0.527D+00 Coeff-Com: 0.606D+00 Coeff: 0.768D-03-0.154D-02-0.527D-03 0.136D-02 0.305D-02 0.740D-02 Coeff: 0.125D-01-0.125D-01-0.472D-01-0.512D-01-0.454D-01 0.527D+00 Coeff: 0.606D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=4.81D-06 DE=-1.60D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.83D+00 1.32D+00 1.24D+00 CP: 1.23D+00 1.40D+00 8.08D-01 E= -4783.00489890159 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00489890159 IErMin=14 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.265D-03-0.802D-04 0.173D-03 0.380D-03 0.104D-02 Coeff-Com: 0.337D-02 0.208D-02-0.834D-02-0.210D-01-0.452D-01 0.467D-01 Coeff-Com: 0.242D+00 0.779D+00 Coeff: 0.133D-03-0.265D-03-0.802D-04 0.173D-03 0.380D-03 0.104D-02 Coeff: 0.337D-02 0.208D-02-0.834D-02-0.210D-01-0.452D-01 0.467D-01 Coeff: 0.242D+00 0.779D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.81D-08 MaxDP=1.36D-06 DE=-3.29D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.83D+00 1.32D+00 1.25D+00 CP: 1.24D+00 1.48D+00 9.69D-01 1.10D+00 E= -4783.00489890163 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.00489890163 IErMin=14 ErrMin= 2.67D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-04 0.816D-04 0.354D-04-0.962D-04-0.244D-03-0.655D-03 Coeff-Com: -0.654D-03 0.194D-02 0.391D-02-0.132D-04-0.536D-02-0.608D-01 Coeff-Com: 0.198D-02 0.296D+00 0.764D+00 Coeff: -0.407D-04 0.816D-04 0.354D-04-0.962D-04-0.244D-03-0.655D-03 Coeff: -0.654D-03 0.194D-02 0.391D-02-0.132D-04-0.536D-02-0.608D-01 Coeff: 0.198D-02 0.296D+00 0.764D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=6.39D-07 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.83D+00 1.32D+00 1.25D+00 CP: 1.25D+00 1.50D+00 1.02D+00 1.31D+00 1.08D+00 E= -4783.00489890165 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.10D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.00489890165 IErMin=16 ErrMin= 8.10D-08 ErrMax= 8.10D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 5.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-04 0.104D-03 0.361D-04-0.892D-04-0.211D-03-0.565D-03 Coeff-Com: -0.103D-02 0.574D-03 0.379D-02 0.453D-02 0.736D-02-0.392D-01 Coeff-Com: -0.532D-01-0.425D-01 0.361D+00 0.760D+00 Coeff: -0.521D-04 0.104D-03 0.361D-04-0.892D-04-0.211D-03-0.565D-03 Coeff: -0.103D-02 0.574D-03 0.379D-02 0.453D-02 0.736D-02-0.392D-01 Coeff: -0.532D-01-0.425D-01 0.361D+00 0.760D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=4.04D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.83D+00 1.32D+00 1.25D+00 CP: 1.25D+00 1.51D+00 1.05D+00 1.41D+00 1.35D+00 CP: 1.10D+00 E= -4783.00489890162 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.00489890165 IErMin=17 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-05-0.170D-04-0.706D-05 0.196D-04 0.541D-04 0.144D-03 Coeff-Com: 0.141D-03-0.415D-03-0.946D-03 0.352D-03 0.123D-02 0.135D-01 Coeff-Com: -0.450D-02-0.741D-01-0.153D+00 0.371D-01 0.118D+01 Coeff: 0.851D-05-0.170D-04-0.706D-05 0.196D-04 0.541D-04 0.144D-03 Coeff: 0.141D-03-0.415D-03-0.946D-03 0.352D-03 0.123D-02 0.135D-01 Coeff: -0.450D-02-0.741D-01-0.153D+00 0.371D-01 0.118D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=3.13D-07 DE= 2.91D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.60D-09 CP: 1.00D+00 2.02D+00 2.16D-01 8.79D-01 8.88D-01 CP: 1.19D+00 1.50D+00 1.83D+00 1.32D+00 1.25D+00 CP: 1.25D+00 1.52D+00 1.07D+00 1.48D+00 1.51D+00 CP: 1.44D+00 1.49D+00 E= -4783.00489890164 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4783.00489890165 IErMin=18 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 1.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-05-0.123D-04-0.470D-05 0.114D-04 0.265D-04 0.757D-04 Coeff-Com: 0.140D-03-0.891D-04-0.524D-03-0.584D-03-0.905D-03 0.599D-02 Coeff-Com: 0.582D-02 0.123D-02-0.649D-01-0.937D-01 0.114D+00 0.103D+01 Coeff: 0.614D-05-0.123D-04-0.470D-05 0.114D-04 0.265D-04 0.757D-04 Coeff: 0.140D-03-0.891D-04-0.524D-03-0.584D-03-0.905D-03 0.599D-02 Coeff: 0.582D-02 0.123D-02-0.649D-01-0.937D-01 0.114D+00 0.103D+01 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=1.03D-07 DE=-1.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00489890 A.U. after 18 cycles Convg = 0.4531D-08 -V/T = 2.0035 KE= 4.766242443605D+03 PE=-1.516651426169D+04 EE= 3.734537070654D+03 Leave Link 502 at Sat Feb 6 19:34:58 2010, MaxMem= 33554432 cpu: 49.1 (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 19:34:58 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 19:34:58 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 19:35:06 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.94323873D+00 1.56334277D-01-5.85669866D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000844886 0.009216248 -0.002961096 2 17 -0.001696430 -0.004047503 0.000086316 3 17 0.000506954 -0.005411636 -0.002211863 4 17 0.003827003 -0.012570691 -0.000817044 5 6 -0.000077823 0.003324994 0.033319449 6 6 0.001046188 -0.000720807 -0.031142585 7 17 -0.001389802 0.004805088 -0.002315791 8 17 0.000417606 -0.002482729 0.005009847 9 17 0.000981074 0.002562446 -0.000998087 10 17 -0.002769885 0.005324589 0.002030854 ------------------------------------------------------------------- Cartesian Forces: Max 0.033319449 RMS 0.009173648 Leave Link 716 at Sat Feb 6 19:35:06 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 0.025607537 RMS 0.007799426 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 = .77994D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.25D-02 DEPred=-1.59D-02 R= 7.86D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.4000D+00 1.3866D+00 Trust test= 7.86D-01 RLast= 4.62D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01232 0.01720 0.02053 0.03239 0.04091 Eigenvalues --- 0.04540 0.05211 0.06242 0.07507 0.10899 Eigenvalues --- 0.11299 0.11444 0.11908 0.13257 0.17424 Eigenvalues --- 0.23313 0.24989 0.25319 0.28161 0.29488 Eigenvalues --- 0.29539 0.29547 0.37932 0.456821000.00000 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=-1.25052307D-02 EMin= 1.23157682D-02 Quartic linear search produced a step of 0.00309. Iteration 1 RMS(Cart)= 0.09957520 RMS(Int)= 0.00303396 Iteration 2 RMS(Cart)= 0.00316394 RMS(Int)= 0.00084013 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00084013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31201 0.00399 0.00019 0.06466 0.06485 4.37686 R2 4.29264 -0.00015 0.00011 0.01381 0.01392 4.30656 R3 4.27645 0.00439 0.00002 0.03280 0.03281 4.30926 R4 3.55501 0.01397 -0.00055 0.14914 0.14848 3.70350 R5 3.61303 0.00219 -0.00039 0.01844 0.01829 3.63132 R6 2.63108 0.02561 0.00004 0.07136 0.07122 2.70230 R7 3.49611 -0.00045 0.00012 0.00665 0.00676 3.50287 R8 3.50270 0.00046 0.00010 0.00991 0.01002 3.51272 R9 3.49280 0.00162 0.00011 0.01390 0.01401 3.50681 R10 3.50409 -0.00377 0.00011 -0.00305 -0.00293 3.50116 A1 1.52503 -0.00661 -0.00015 -0.04540 -0.04557 1.47947 A2 1.49589 -0.01664 -0.00007 -0.04579 -0.04584 1.45005 A3 2.75235 -0.00293 -0.00007 0.00015 0.00002 2.75238 A4 2.77664 -0.00273 -0.00005 -0.00024 -0.00048 2.77616 A5 1.63929 0.00528 0.00015 0.04881 0.04873 1.68802 A6 1.64759 0.00357 0.00024 -0.00375 -0.00363 1.64396 A7 1.61008 0.01744 0.00001 0.07424 0.07455 1.68463 A8 1.61046 0.01676 -0.00001 0.05250 0.05240 1.66285 A9 2.09289 -0.00329 0.00033 0.03520 0.03282 2.12571 A10 2.07821 0.01401 0.00013 0.05957 0.05817 2.13638 A11 2.10666 -0.00213 0.00001 -0.02858 -0.02803 2.07863 A12 2.10239 0.00645 -0.00011 0.00135 0.00199 2.10438 A13 1.82974 -0.00591 -0.00019 -0.01653 -0.01947 1.81027 A14 2.07317 0.01067 0.00013 0.04400 0.04420 2.11737 A15 2.12314 -0.00911 0.00043 -0.01232 -0.01083 2.11231 A16 2.09665 0.00418 -0.00011 -0.00209 -0.00430 2.09235 A17 2.13105 -0.00590 0.00006 -0.04450 -0.04480 2.08626 A18 1.82225 -0.00041 -0.00024 -0.01160 -0.01311 1.80913 D1 -1.22868 -0.00009 -0.00022 -0.00273 -0.00315 -1.23183 D2 1.06010 0.00332 -0.00002 0.08738 0.08846 1.14856 D3 0.38855 -0.00517 -0.00025 -0.00333 -0.00443 0.38412 D4 2.67733 -0.00176 -0.00005 0.08677 0.08718 2.76451 D5 -2.69776 0.00062 -0.00006 -0.06331 -0.06411 -2.76186 D6 -0.40898 0.00403 0.00013 0.02680 0.02750 -0.38147 D7 -1.07804 -0.00258 -0.00001 -0.05528 -0.05480 -1.13283 D8 1.22978 -0.00095 0.00024 -0.03309 -0.03249 1.19729 D9 -2.72173 0.00735 -0.00023 0.08245 0.08250 -2.63923 D10 -0.41392 0.00898 0.00002 0.10464 0.10481 -0.30911 D11 0.38657 -0.00467 -0.00021 -0.04601 -0.04599 0.34057 D12 2.69438 -0.00304 0.00004 -0.02382 -0.02369 2.67069 D13 2.36293 -0.00514 -0.00051 -0.09477 -0.09485 2.26808 D14 0.01161 -0.00199 0.00006 -0.00614 -0.00688 0.00473 D15 0.02415 -0.00044 0.00004 -0.02693 -0.02662 -0.00247 D16 -2.32717 0.00271 0.00061 0.06170 0.06135 -2.26582 Item Value Threshold Converged? Maximum Force 0.025608 0.000450 NO RMS Force 0.007799 0.000300 NO Maximum Displacement 0.331110 0.001800 NO RMS Displacement 0.100052 0.001200 NO Predicted change in Energy=-7.016506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:35:06 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 -1.020225 0.256672 0.025863 2 17 0 -0.993532 -2.059310 0.025609 3 17 0 -3.285448 0.022716 -0.061143 4 17 0 1.243290 0.008069 -0.095606 5 6 0 -1.005454 2.070106 0.768883 6 6 0 -1.037911 2.051391 -0.660623 7 17 0 0.394346 2.728633 -1.626898 8 17 0 -2.520034 2.719347 -1.549311 9 17 0 -2.456593 2.758116 1.694530 10 17 0 0.463220 2.764593 1.672216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.316136 0.000000 3 Cl 2.278934 3.097618 0.000000 4 Cl 2.280364 3.048298 4.528892 0.000000 5 C 1.959805 4.195792 3.174763 3.171149 0.000000 6 C 1.921612 4.167823 3.086474 3.114208 1.429997 7 Cl 3.292904 5.251798 4.828505 3.235279 2.851818 8 Cl 3.285630 5.257960 3.173693 4.860750 2.844203 9 Cl 3.332390 5.304097 3.354370 4.945350 1.853641 10 Cl 3.346753 5.301272 4.957311 3.366323 1.858852 6 7 8 9 10 6 C 0.000000 7 Cl 1.855722 0.000000 8 Cl 1.852732 2.915427 0.000000 9 Cl 2.838814 4.377284 3.244693 0.000000 10 Cl 2.864297 3.300029 4.390910 2.919906 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4845436 0.4014789 0.3306921 Leave Link 202 at Sat Feb 6 19:35:06 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1854.1560695855 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 19:35:06 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82486 NUsed= 87004 NTot= 87036 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:35:07 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 19:35:07 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= -4783.18115672193 Leave Link 401 at Sat Feb 6 19:35:08 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. 86901 words used for storage of precomputed grid. IEnd= 163855 IEndB= 163855 NGot= 33554432 MDV= 33426400 LenX= 33426400 LenY= 33406915 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.99475603294 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.99475603294 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 2.30D-02 BMatP= 2.30D-02 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.49D-02 MaxDP=2.18D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-02 CP: 1.00D+00 E= -4779.09865802077 Delta-E= 3.896098012165 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.13D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4782.99475603294 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 4.13D-01 EMaxC= 1.00D+00 BMatC= 6.96D+00 BMatP= 2.30D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01-0.410D-02 Coeff: 0.100D+01-0.410D-02 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=2.33D-03 MaxDP=7.27D-02 DE= 3.90D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.64D-03 CP: 9.96D-01 -1.31D-03 E= -4783.00288455980 Delta-E= -3.904226539026 Rises=F Damp=F DIIS: error= 8.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.00288455980 IErMin= 3 ErrMin= 8.29D-03 ErrMax= 8.29D-03 EMaxC= 1.00D+00 BMatC= 4.20D-03 BMatP= 2.30D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.138D-01 0.870D+00 Coeff: 0.117D+00 0.138D-01 0.870D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=4.75D-02 DE=-3.90D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.03D-04 CP: 9.98D-01 8.94D-03 8.64D-01 E= -4783.00056802876 Delta-E= 0.002316531040 Rises=F Damp=F DIIS: error= 4.89D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4783.00288455980 IErMin= 4 ErrMin= 4.89D-03 ErrMax= 4.89D-03 EMaxC= 1.00D+00 BMatC= 4.97D-03 BMatP= 4.20D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-02 0.909D-02 0.595D+00 0.387D+00 Coeff: 0.870D-02 0.909D-02 0.595D+00 0.387D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.47D-04 MaxDP=3.05D-02 DE= 2.32D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 9.97D-01 1.57D-02 9.72D-01 3.68D-01 E= -4783.00560704455 Delta-E= -0.005039015788 Rises=F Damp=F DIIS: error= 5.01D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00560704455 IErMin= 4 ErrMin= 4.89D-03 ErrMax= 5.01D-03 EMaxC= 1.00D+00 BMatC= 9.48D-04 BMatP= 4.20D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-02 0.120D-03 0.292D+00 0.234D+00 0.477D+00 Coeff: -0.293D-02 0.120D-03 0.292D+00 0.234D+00 0.477D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=4.36D-03 DE=-5.04D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 6.43D-05 CP: 9.97D-01 1.02D-02 9.74D-01 4.48D-01 6.38D-01 E= -4783.00617345464 Delta-E= -0.000566410090 Rises=F Damp=F DIIS: error= 7.96D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00617345464 IErMin= 6 ErrMin= 7.96D-04 ErrMax= 7.96D-04 EMaxC= 1.00D+00 BMatC= 3.46D-05 BMatP= 9.48D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02-0.398D-03 0.170D+00 0.130D+00 0.249D+00 0.454D+00 Coeff: -0.184D-02-0.398D-03 0.170D+00 0.130D+00 0.249D+00 0.454D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=1.47D-03 DE=-5.66D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-05 CP: 9.97D-01 9.36D-03 9.79D-01 4.44D-01 6.98D-01 CP: 7.39D-01 E= -4783.00619808191 Delta-E= -0.000024627270 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00619808191 IErMin= 7 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D+00 BMatC= 7.07D-06 BMatP= 3.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.125D-03 0.269D-03-0.103D-01-0.899D-01 0.129D+00 Coeff-Com: 0.971D+00 Coeff: -0.274D-03-0.125D-03 0.269D-03-0.103D-01-0.899D-01 0.129D+00 Coeff: 0.971D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=3.86D-04 DE=-2.46D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.97D-01 8.44D-03 9.84D-01 4.52D-01 6.93D-01 CP: 9.47D-01 1.43D+00 E= -4783.00620502429 Delta-E= -0.000006942387 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00620502429 IErMin= 8 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D+00 BMatC= 1.19D-06 BMatP= 7.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-04-0.996D-05-0.181D-01-0.182D-01-0.655D-01 0.461D-01 Coeff-Com: 0.531D+00 0.525D+00 Coeff: -0.178D-04-0.996D-05-0.181D-01-0.182D-01-0.655D-01 0.461D-01 Coeff: 0.531D+00 0.525D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=1.56D-04 DE=-6.94D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.82D-06 CP: 9.97D-01 8.61D-03 9.84D-01 4.53D-01 7.05D-01 CP: 1.02D+00 1.53D+00 9.09D-01 E= -4783.00620638217 Delta-E= -0.000001357880 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00620638217 IErMin= 9 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D+00 BMatC= 1.85D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03 0.283D-04-0.122D-01-0.758D-02-0.243D-02-0.748D-02 Coeff-Com: -0.360D-01 0.202D+00 0.863D+00 Coeff: 0.119D-03 0.283D-04-0.122D-01-0.758D-02-0.243D-02-0.748D-02 Coeff: -0.360D-01 0.202D+00 0.863D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.37D-04 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 9.97D-01 8.77D-03 9.85D-01 4.55D-01 7.22D-01 CP: 1.06D+00 1.65D+00 1.19D+00 1.38D+00 E= -4783.00620684002 Delta-E= -0.000000457847 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00620684002 IErMin=10 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D+00 BMatC= 4.98D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-04 0.695D-05 0.116D-02 0.233D-02 0.118D-01-0.228D-01 Coeff-Com: -0.145D+00-0.681D-01 0.264D+00 0.956D+00 Coeff: 0.443D-04 0.695D-05 0.116D-02 0.233D-02 0.118D-01-0.228D-01 Coeff: -0.145D+00-0.681D-01 0.264D+00 0.956D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=9.94D-05 DE=-4.58D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 9.97D-01 8.73D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.09D+00 1.74D+00 1.36D+00 1.73D+00 1.18D+00 E= -4783.00620697108 Delta-E= -0.000000131058 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00620697108 IErMin=11 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D+00 BMatC= 3.51D-09 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-05 0.140D-06 0.231D-02 0.211D-02 0.501D-02-0.101D-01 Coeff-Com: -0.554D-01-0.526D-01-0.876D-02 0.418D+00 0.699D+00 Coeff: 0.128D-05 0.140D-06 0.231D-02 0.211D-02 0.501D-02-0.101D-01 Coeff: -0.554D-01-0.526D-01-0.876D-02 0.418D+00 0.699D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.84D-05 DE=-1.31D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.49D-07 CP: 9.97D-01 8.72D-03 9.85D-01 4.56D-01 7.26D-01 CP: 1.10D+00 1.76D+00 1.40D+00 1.83D+00 1.36D+00 CP: 1.12D+00 E= -4783.00620698233 Delta-E= -0.000000011256 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00620698233 IErMin=11 ErrMin= 5.62D-06 ErrMax= 6.66D-06 EMaxC= 1.00D+00 BMatC= 2.11D-09 BMatP= 3.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-04 0.325D-06 0.602D-03 0.401D-03 0.694D-03 0.150D-02 Coeff-Com: 0.521D-02-0.793D-02-0.547D-01-0.357D-01 0.227D+00 0.863D+00 Coeff: -0.111D-04 0.325D-06 0.602D-03 0.401D-03 0.694D-03 0.150D-02 Coeff: 0.521D-02-0.793D-02-0.547D-01-0.357D-01 0.227D+00 0.863D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=1.51D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 9.97D-01 8.74D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.10D+00 1.77D+00 1.42D+00 1.87D+00 1.45D+00 CP: 1.31D+00 1.15D+00 E= -4783.00620698596 Delta-E= -0.000000003622 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00620698596 IErMin=13 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D+00 BMatC= 9.20D-11 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-05-0.580D-07-0.192D-03-0.229D-03-0.559D-03 0.205D-02 Coeff-Com: 0.106D-01 0.550D-02-0.176D-01-0.762D-01-0.327D-01 0.287D+00 Coeff-Com: 0.822D+00 Coeff: -0.306D-05-0.580D-07-0.192D-03-0.229D-03-0.559D-03 0.205D-02 Coeff: 0.106D-01 0.550D-02-0.176D-01-0.762D-01-0.327D-01 0.287D+00 Coeff: 0.822D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=5.81D-06 DE=-3.62D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 9.97D-01 8.74D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.10D+00 1.77D+00 1.42D+00 1.89D+00 1.48D+00 CP: 1.41D+00 1.39D+00 1.30D+00 E= -4783.00620698650 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 5.19D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00620698650 IErMin=14 ErrMin= 5.19D-07 ErrMax= 5.19D-07 EMaxC= 1.00D+00 BMatC= 4.70D-11 BMatP= 9.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.292D-06-0.315D-03-0.269D-03-0.567D-03 0.688D-03 Coeff-Com: 0.437D-02 0.607D-02 0.905D-02-0.317D-01-0.102D+00-0.138D+00 Coeff-Com: 0.523D+00 0.730D+00 Coeff: 0.208D-05-0.292D-06-0.315D-03-0.269D-03-0.567D-03 0.688D-03 Coeff: 0.437D-02 0.607D-02 0.905D-02-0.317D-01-0.102D+00-0.138D+00 Coeff: 0.523D+00 0.730D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=3.62D-06 DE=-5.41D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 6.11D-08 CP: 9.97D-01 8.74D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.10D+00 1.77D+00 1.42D+00 1.89D+00 1.49D+00 CP: 1.46D+00 1.52D+00 1.66D+00 9.24D-01 E= -4783.00620698670 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.00620698670 IErMin=15 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D+00 BMatC= 3.31D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-06-0.452D-07-0.331D-04-0.139D-04-0.208D-04-0.131D-03 Coeff-Com: -0.918D-03 0.532D-03 0.437D-02 0.527D-02-0.134D-01-0.663D-01 Coeff-Com: -0.498D-01 0.155D+00 0.966D+00 Coeff: 0.713D-06-0.452D-07-0.331D-04-0.139D-04-0.208D-04-0.131D-03 Coeff: -0.918D-03 0.532D-03 0.437D-02 0.527D-02-0.134D-01-0.663D-01 Coeff: -0.498D-01 0.155D+00 0.966D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=1.43D-06 DE=-1.99D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 9.97D-01 8.74D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.10D+00 1.77D+00 1.42D+00 1.89D+00 1.50D+00 CP: 1.48D+00 1.57D+00 1.81D+00 1.14D+00 1.24D+00 E= -4783.00620698671 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.00620698671 IErMin=15 ErrMin= 2.05D-07 ErrMax= 2.83D-07 EMaxC= 1.00D+00 BMatC= 4.13D-12 BMatP= 3.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-08 0.177D-07 0.444D-04 0.411D-04 0.656D-04-0.224D-03 Coeff-Com: -0.124D-02-0.703D-03 0.497D-03 0.850D-02 0.123D-01-0.837D-02 Coeff-Com: -0.122D+00-0.539D-01 0.496D+00 0.670D+00 Coeff: -0.602D-08 0.177D-07 0.444D-04 0.411D-04 0.656D-04-0.224D-03 Coeff: -0.124D-02-0.703D-03 0.497D-03 0.850D-02 0.123D-01-0.837D-02 Coeff: -0.122D+00-0.539D-01 0.496D+00 0.670D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=4.65D-07 DE=-1.27D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 8.34D-09 CP: 9.97D-01 8.74D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.10D+00 1.77D+00 1.42D+00 1.89D+00 1.50D+00 CP: 1.48D+00 1.59D+00 1.85D+00 1.19D+00 1.43D+00 CP: 8.92D-01 E= -4783.00620698673 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 9.50D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4783.00620698673 IErMin=17 ErrMin= 9.50D-08 ErrMax= 9.50D-08 EMaxC= 1.00D+00 BMatC= 3.75D-13 BMatP= 3.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-07 0.441D-08 0.170D-04 0.111D-04 0.382D-05-0.549D-04 Coeff-Com: -0.184D-03-0.215D-03-0.525D-03 0.166D-02 0.575D-02 0.609D-02 Coeff-Com: -0.290D-01-0.368D-01 0.193D-01 0.181D+00 0.853D+00 Coeff: -0.500D-07 0.441D-08 0.170D-04 0.111D-04 0.382D-05-0.549D-04 Coeff: -0.184D-03-0.215D-03-0.525D-03 0.166D-02 0.575D-02 0.609D-02 Coeff: -0.290D-01-0.368D-01 0.193D-01 0.181D+00 0.853D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.80D-07 DE=-1.64D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 3.03D-09 CP: 9.97D-01 8.74D-03 9.85D-01 4.55D-01 7.26D-01 CP: 1.10D+00 1.77D+00 1.42D+00 1.89D+00 1.50D+00 CP: 1.48D+00 1.59D+00 1.86D+00 1.20D+00 1.50D+00 CP: 1.05D+00 1.17D+00 E= -4783.00620698673 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4783.00620698673 IErMin=18 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D+00 BMatC= 1.01D-13 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-07 0.346D-08-0.192D-05-0.239D-05-0.132D-05 0.324D-04 Coeff-Com: 0.121D-03 0.261D-04-0.227D-03-0.873D-03-0.359D-03 0.275D-02 Coeff-Com: 0.120D-01 0.394D-03-0.794D-01-0.645D-01 0.261D+00 0.869D+00 Coeff: -0.331D-07 0.346D-08-0.192D-05-0.239D-05-0.132D-05 0.324D-04 Coeff: 0.121D-03 0.261D-04-0.227D-03-0.873D-03-0.359D-03 0.275D-02 Coeff: 0.120D-01 0.394D-03-0.794D-01-0.645D-01 0.261D+00 0.869D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=9.13D-08 DE=-8.19D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00620699 A.U. after 18 cycles Convg = 0.4999D-08 -V/T = 2.0036 KE= 4.766011464011D+03 PE=-1.510904453785D+04 EE= 3.705870797271D+03 Leave Link 502 at Sat Feb 6 19:35:57 2010, MaxMem= 33554432 cpu: 48.7 (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 19:35:57 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:35:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:36:05 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92153854D+00 2.10631865D-01 7.97876466D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000803846 0.018740121 0.002923745 2 17 -0.002077243 -0.000833165 0.001165480 3 17 0.002721412 0.000983952 0.002212357 4 17 -0.001773609 0.005015160 0.001391256 5 6 -0.000369801 -0.005447867 0.000190696 6 6 0.001323968 -0.000697137 -0.005147119 7 17 0.001447412 -0.003144927 0.003222963 8 17 -0.000949377 -0.001170049 0.001276727 9 17 -0.001730003 -0.006284189 -0.001952430 10 17 0.000603395 -0.007161899 -0.005283676 ------------------------------------------------------------------- Cartesian Forces: Max 0.018740121 RMS 0.004549665 Leave Link 716 at Sat Feb 6 19:36:05 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 0.020481119 RMS 0.004877940 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 = .48779D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.31D-03 DEPred=-7.02D-03 R= 1.86D-01 Trust test= 1.86D-01 RLast= 3.41D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.01723 0.02206 0.02699 0.04020 Eigenvalues --- 0.04659 0.05652 0.07279 0.07366 0.11137 Eigenvalues --- 0.11320 0.11574 0.12277 0.14788 0.17823 Eigenvalues --- 0.24828 0.25124 0.27740 0.28974 0.29487 Eigenvalues --- 0.29538 0.30267 0.33944 0.441471000.00000 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=-2.44642585D-03 EMin= 1.21070808D-02 Quartic linear search produced a step of -0.46181. Iteration 1 RMS(Cart)= 0.07250637 RMS(Int)= 0.00212596 Iteration 2 RMS(Cart)= 0.00209814 RMS(Int)= 0.00042916 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00042916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37686 0.00081 -0.02995 0.03417 0.00422 4.38108 R2 4.30656 -0.00289 -0.00643 -0.00868 -0.01511 4.29145 R3 4.30926 -0.00238 -0.01515 0.00874 -0.00641 4.30285 R4 3.70350 -0.02048 -0.06857 -0.10101 -0.16984 3.53366 R5 3.63132 -0.00494 -0.00845 -0.03375 -0.04196 3.58936 R6 2.70230 0.00106 -0.03289 0.04318 0.01032 2.71262 R7 3.50287 -0.00195 -0.00312 0.00328 0.00015 3.50303 R8 3.51272 -0.00477 -0.00463 0.00011 -0.00452 3.50820 R9 3.50681 -0.00171 -0.00647 0.00788 0.00141 3.50822 R10 3.50116 -0.00028 0.00135 0.00018 0.00153 3.50269 A1 1.47947 0.00066 0.02104 -0.02258 -0.00179 1.47767 A2 1.45005 0.00678 0.02117 -0.02423 -0.00332 1.44672 A3 2.75238 -0.00381 -0.00001 -0.01905 -0.01908 2.73330 A4 2.77616 0.00062 0.00022 -0.00830 -0.00801 2.76815 A5 1.68802 -0.00110 -0.02251 -0.00275 -0.02631 1.66171 A6 1.64396 0.00094 0.00168 0.03157 0.03424 1.67820 A7 1.68463 -0.00707 -0.03443 0.01778 -0.01747 1.66717 A8 1.66285 -0.00655 -0.02420 0.03738 0.01378 1.67663 A9 2.12571 -0.00377 -0.01516 -0.00929 -0.02362 2.10209 A10 2.13638 -0.00787 -0.02686 0.01252 -0.01389 2.12248 A11 2.07863 0.00002 0.01295 -0.00895 0.00421 2.08284 A12 2.10438 -0.00448 -0.00092 0.00173 0.00086 2.10524 A13 1.81027 0.00887 0.00899 -0.00300 0.00662 1.81688 A14 2.11737 -0.00234 -0.02041 0.02960 0.00853 2.12590 A15 2.11231 0.00223 0.00500 0.00481 0.00887 2.12118 A16 2.09235 0.00016 0.00198 -0.00185 0.00089 2.09324 A17 2.08626 0.00247 0.02069 -0.01746 0.00343 2.08969 A18 1.80913 0.00219 0.00606 0.00907 0.01541 1.82454 D1 -1.23183 0.00156 0.00146 0.01401 0.01527 -1.21656 D2 1.14856 0.00073 -0.04085 0.01312 -0.02806 1.12050 D3 0.38412 -0.00025 0.00205 -0.05677 -0.05431 0.32981 D4 2.76451 -0.00109 -0.04026 -0.05766 -0.09764 2.66687 D5 -2.76186 0.00098 0.02960 0.03483 0.06432 -2.69755 D6 -0.38147 0.00015 -0.01270 0.03394 0.02099 -0.36049 D7 -1.13283 -0.00142 0.02531 -0.04329 -0.01825 -1.15109 D8 1.19729 0.00243 0.01500 0.02172 0.03652 1.23381 D9 -2.63923 -0.00568 -0.03810 -0.06339 -0.10144 -2.74068 D10 -0.30911 -0.00182 -0.04840 0.00162 -0.04667 -0.35578 D11 0.34057 0.00033 0.02124 -0.01202 0.00908 0.34965 D12 2.67069 0.00419 0.01094 0.05299 0.06385 2.73455 D13 2.26808 0.00876 0.04380 -0.01248 0.03108 2.29916 D14 0.00473 0.00188 0.00318 -0.00417 -0.00041 0.00432 D15 -0.00247 -0.00073 0.01229 0.00156 0.01345 0.01099 D16 -2.26582 -0.00761 -0.02833 0.00987 -0.01804 -2.28385 Item Value Threshold Converged? Maximum Force 0.020481 0.000450 NO RMS Force 0.004878 0.000300 NO Maximum Displacement 0.270365 0.001800 NO RMS Displacement 0.072802 0.001200 NO Predicted change in Energy=-2.514205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:36:05 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 -1.024138 0.302351 -0.002570 2 17 0 -0.993255 -2.015702 0.019986 3 17 0 -3.280732 0.061908 0.081928 4 17 0 1.238842 0.050567 -0.013774 5 6 0 -1.009805 2.026046 0.722210 6 6 0 -1.033537 2.064050 -0.712550 7 17 0 0.417327 2.750833 -1.645184 8 17 0 -2.516374 2.747907 -1.589566 9 17 0 -2.471127 2.657780 1.671808 10 17 0 0.454457 2.674592 1.661233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.318369 0.000000 3 Cl 2.270940 3.090769 0.000000 4 Cl 2.276972 3.041853 4.520601 0.000000 5 C 1.869930 4.102332 3.070001 3.082306 0.000000 6 C 1.899406 4.145192 3.112821 3.115463 1.435459 7 Cl 3.281930 5.242365 4.887624 3.260034 2.857722 8 Cl 3.275068 5.253810 3.254647 4.884712 2.852216 9 Cl 3.231929 5.172433 3.149878 4.837626 1.853722 10 Cl 3.253001 5.175754 4.824102 3.210361 1.856460 6 7 8 9 10 6 C 0.000000 7 Cl 1.856470 0.000000 8 Cl 1.853543 2.934229 0.000000 9 Cl 2.846813 4.399348 3.262932 0.000000 10 Cl 2.867357 3.307504 4.404419 2.925652 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4827876 0.4127808 0.3386501 Leave Link 202 at Sat Feb 6 19:36:05 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1868.7321236245 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 19:36:05 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:36:06 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:36:06 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= -4783.18432144525 Leave Link 401 at Sat Feb 6 19:36:07 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00177577835 DIIS: error= 1.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00177577835 IErMin= 1 ErrMin= 1.37D-02 ErrMax= 1.37D-02 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.25D-02 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.53D-02 MaxDP=2.52D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-02 CP: 1.01D+00 E= -4779.23724144075 Delta-E= 3.764534337597 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.06D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4783.00177577835 IErMin= 1 ErrMin= 1.37D-02 ErrMax= 4.06D-01 EMaxC= 1.00D+00 BMatC= 6.88D+00 BMatP= 1.25D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D+00 0.482D-02 Coeff: 0.995D+00 0.482D-02 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=4.83D-02 DE= 3.76D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-03 CP: 1.00D+00 1.71D-02 E= -4783.00637702749 Delta-E= -3.769135586743 Rises=F Damp=F DIIS: error= 7.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.00637702749 IErMin= 3 ErrMin= 7.83D-03 ErrMax= 7.83D-03 EMaxC= 1.00D+00 BMatC= 2.82D-03 BMatP= 1.25D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-01 0.141D-01 0.889D+00 Coeff: 0.972D-01 0.141D-01 0.889D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=7.72D-04 MaxDP=1.52D-02 DE=-3.77D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 4.75D-04 CP: 1.00D+00 4.14D-02 9.55D-01 E= -4783.00494945713 Delta-E= 0.001427570365 Rises=F Damp=F DIIS: error= 8.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4783.00637702749 IErMin= 3 ErrMin= 7.83D-03 ErrMax= 8.39D-03 EMaxC= 1.00D+00 BMatC= 4.18D-03 BMatP= 2.82D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.303D-02 0.599D+00 0.404D+00 Coeff: -0.568D-02 0.303D-02 0.599D+00 0.404D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.10D-04 MaxDP=1.76D-02 DE= 1.43D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 3.27D-02 1.04D+00 3.53D-01 E= -4783.00827275011 Delta-E= -0.003323292980 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00827275011 IErMin= 5 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D+00 BMatC= 1.38D-04 BMatP= 2.82D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02-0.203D-04 0.319D+00 0.251D+00 0.435D+00 Coeff: -0.467D-02-0.203D-04 0.319D+00 0.251D+00 0.435D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=4.20D-03 DE=-3.32D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 1.00D+00 3.14D-02 1.04D+00 4.48D-01 6.36D-01 E= -4783.00839946117 Delta-E= -0.000126711064 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00839946117 IErMin= 6 ErrMin= 3.28D-04 ErrMax= 3.28D-04 EMaxC= 1.00D+00 BMatC= 8.03D-06 BMatP= 1.38D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02-0.333D-03 0.140D+00 0.104D+00 0.208D+00 0.551D+00 Coeff: -0.194D-02-0.333D-03 0.140D+00 0.104D+00 0.208D+00 0.551D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=6.79D-04 DE=-1.27D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 3.08D-02 1.04D+00 4.46D-01 7.10D-01 CP: 9.72D-01 E= -4783.00840675233 Delta-E= -0.000007291154 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00840675233 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D+00 BMatC= 1.35D-06 BMatP= 8.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-05-0.333D-04-0.263D-01-0.285D-01-0.303D-01 0.338D+00 Coeff-Com: 0.748D+00 Coeff: 0.135D-05-0.333D-04-0.263D-01-0.285D-01-0.303D-01 0.338D+00 Coeff: 0.748D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=3.58D-04 DE=-7.29D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.75D-06 CP: 1.00D+00 3.09D-02 1.05D+00 4.46D-01 7.48D-01 CP: 1.26D+00 1.11D+00 E= -4783.00840903381 Delta-E= -0.000002281483 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00840903381 IErMin= 8 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D+00 BMatC= 5.97D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03 0.309D-04-0.246D-01-0.169D-01-0.118D-01 0.113D+00 Coeff-Com: 0.253D+00 0.687D+00 Coeff: 0.153D-03 0.309D-04-0.246D-01-0.169D-01-0.118D-01 0.113D+00 Coeff: 0.253D+00 0.687D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=1.25D-04 DE=-2.28D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 1.00D+00 3.11D-02 1.05D+00 4.49D-01 7.71D-01 CP: 1.33D+00 1.20D+00 1.06D+00 E= -4783.00840962978 Delta-E= -0.000000595972 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00840962978 IErMin= 9 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D+00 BMatC= 4.38D-08 BMatP= 5.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03 0.752D-05-0.805D-02-0.180D-02 0.294D-02-0.303D-01 Coeff-Com: -0.848D-01 0.266D+00 0.856D+00 Coeff: 0.138D-03 0.752D-05-0.805D-02-0.180D-02 0.294D-02-0.303D-01 Coeff: -0.848D-01 0.266D+00 0.856D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.67D-06 MaxDP=1.01D-04 DE=-5.96D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 3.12D-02 1.05D+00 4.52D-01 7.89D-01 CP: 1.39D+00 1.26D+00 1.37D+00 1.24D+00 E= -4783.00840975030 Delta-E= -0.000000120523 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00840975030 IErMin= 9 ErrMin= 1.94D-05 ErrMax= 2.64D-05 EMaxC= 1.00D+00 BMatC= 3.29D-08 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.387D-05 0.284D-02 0.153D-02-0.248D-02-0.412D-01 Coeff-Com: -0.478D-01-0.328D-01 0.198D+00 0.922D+00 Coeff: 0.120D-04-0.387D-05 0.284D-02 0.153D-02-0.248D-02-0.412D-01 Coeff: -0.478D-01-0.328D-01 0.198D+00 0.922D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=4.36D-05 DE=-1.21D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 7.15D-07 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.92D-01 CP: 1.41D+00 1.32D+00 1.49D+00 1.46D+00 1.16D+00 E= -4783.00840978804 Delta-E= -0.000000037735 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00840978804 IErMin=11 ErrMin= 3.67D-06 ErrMax= 3.67D-06 EMaxC= 1.00D+00 BMatC= 1.77D-09 BMatP= 3.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04-0.241D-05 0.279D-02 0.119D-02-0.185D-02-0.214D-01 Coeff-Com: -0.173D-01-0.473D-01 0.134D-01 0.507D+00 0.564D+00 Coeff: -0.123D-04-0.241D-05 0.279D-02 0.119D-02-0.185D-02-0.214D-01 Coeff: -0.173D-01-0.473D-01 0.134D-01 0.507D+00 0.564D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=1.56D-05 DE=-3.77D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.81D-07 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.93D-01 CP: 1.42D+00 1.33D+00 1.52D+00 1.52D+00 1.32D+00 CP: 8.55D-01 E= -4783.00840979131 Delta-E= -0.000000003274 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00840979131 IErMin=12 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D+00 BMatC= 1.61D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-05 0.173D-06-0.593D-05 0.283D-04 0.342D-03 0.452D-02 Coeff-Com: 0.476D-02-0.617D-02-0.320D-01-0.859D-01 0.115D+00 0.999D+00 Coeff: -0.509D-05 0.173D-06-0.593D-05 0.283D-04 0.342D-03 0.452D-02 Coeff: 0.476D-02-0.617D-02-0.320D-01-0.859D-01 0.115D+00 0.999D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=8.80D-06 DE=-3.27D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.93D-01 CP: 1.42D+00 1.33D+00 1.53D+00 1.55D+00 1.40D+00 CP: 1.07D+00 1.36D+00 E= -4783.00840979206 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 7.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00840979206 IErMin=13 ErrMin= 7.69D-07 ErrMax= 7.69D-07 EMaxC= 1.00D+00 BMatC= 1.97D-11 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-06 0.290D-06-0.332D-03-0.124D-03 0.374D-03 0.344D-02 Coeff-Com: 0.268D-02 0.327D-02-0.628D-02-0.747D-01-0.478D-01 0.176D+00 Coeff-Com: 0.944D+00 Coeff: 0.622D-06 0.290D-06-0.332D-03-0.124D-03 0.374D-03 0.344D-02 Coeff: 0.268D-02 0.327D-02-0.628D-02-0.747D-01-0.478D-01 0.176D+00 Coeff: 0.944D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=4.20D-06 DE=-7.49D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.28D-08 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.93D-01 CP: 1.42D+00 1.33D+00 1.53D+00 1.56D+00 1.42D+00 CP: 1.14D+00 1.63D+00 1.41D+00 E= -4783.00840979222 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00840979222 IErMin=14 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D+00 BMatC= 8.42D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-05 0.879D-07-0.124D-03-0.647D-04 0.155D-04 0.431D-04 Coeff-Com: -0.118D-03 0.339D-02 0.585D-02-0.595D-02-0.506D-01-0.206D+00 Coeff-Com: 0.414D+00 0.839D+00 Coeff: 0.140D-05 0.879D-07-0.124D-03-0.647D-04 0.155D-04 0.431D-04 Coeff: -0.118D-03 0.339D-02 0.585D-02-0.595D-02-0.506D-01-0.206D+00 Coeff: 0.414D+00 0.839D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.48D-06 DE=-1.58D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.89D-08 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.93D-01 CP: 1.42D+00 1.33D+00 1.53D+00 1.56D+00 1.43D+00 CP: 1.18D+00 1.78D+00 1.81D+00 1.17D+00 E= -4783.00840979225 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.00840979225 IErMin=15 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D+00 BMatC= 2.04D-12 BMatP= 8.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-06-0.260D-07 0.176D-04-0.541D-05-0.100D-03-0.869D-03 Coeff-Com: -0.773D-03 0.125D-02 0.452D-02 0.162D-01-0.155D-01-0.160D+00 Coeff-Com: -0.116D-01 0.467D+00 0.700D+00 Coeff: 0.621D-06-0.260D-07 0.176D-04-0.541D-05-0.100D-03-0.869D-03 Coeff: -0.773D-03 0.125D-02 0.452D-02 0.162D-01-0.155D-01-0.160D+00 Coeff: -0.116D-01 0.467D+00 0.700D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.99D-08 MaxDP=1.09D-06 DE=-2.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.93D-01 CP: 1.42D+00 1.33D+00 1.53D+00 1.56D+00 1.43D+00 CP: 1.20D+00 1.84D+00 1.98D+00 1.48D+00 9.30D-01 E= -4783.00840979224 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 9.51D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.00840979225 IErMin=16 ErrMin= 9.51D-08 ErrMax= 9.51D-08 EMaxC= 1.00D+00 BMatC= 6.32D-13 BMatP= 2.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-08-0.300D-07 0.347D-04 0.166D-04-0.276D-04-0.355D-03 Coeff-Com: -0.421D-03-0.228D-03 0.679D-03 0.830D-02 0.459D-02-0.217D-01 Coeff-Com: -0.998D-01 0.736D-02 0.313D+00 0.789D+00 Coeff: -0.620D-08-0.300D-07 0.347D-04 0.166D-04-0.276D-04-0.355D-03 Coeff: -0.421D-03-0.228D-03 0.679D-03 0.830D-02 0.459D-02-0.217D-01 Coeff: -0.998D-01 0.736D-02 0.313D+00 0.789D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=4.15D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.13D-09 CP: 1.00D+00 3.11D-02 1.05D+00 4.52D-01 7.93D-01 CP: 1.42D+00 1.33D+00 1.53D+00 1.56D+00 1.43D+00 CP: 1.20D+00 1.86D+00 2.05D+00 1.58D+00 1.09D+00 CP: 8.43D-01 E= -4783.00840979224 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.56D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4783.00840979225 IErMin=17 ErrMin= 1.56D-08 ErrMax= 1.56D-08 EMaxC= 1.00D+00 BMatC= 3.87D-14 BMatP= 6.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-07-0.892D-08 0.139D-04 0.895D-05 0.894D-06-0.794D-04 Coeff-Com: -0.140D-03-0.202D-03-0.218D-05 0.223D-02 0.319D-02 0.379D-02 Coeff-Com: -0.403D-01-0.390D-01 0.652D-01 0.334D+00 0.671D+00 Coeff: -0.652D-07-0.892D-08 0.139D-04 0.895D-05 0.894D-06-0.794D-04 Coeff: -0.140D-03-0.202D-03-0.218D-05 0.223D-02 0.319D-02 0.379D-02 Coeff: -0.403D-01-0.390D-01 0.652D-01 0.334D+00 0.671D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=6.84D-08 DE=-9.09D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00840979 A.U. after 17 cycles Convg = 0.4231D-08 -V/T = 2.0036 KE= 4.766084279253D+03 PE=-1.513820593332D+04 EE= 3.720381120654D+03 Leave Link 502 at Sat Feb 6 19:36:54 2010, MaxMem= 33554432 cpu: 46.2 (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 19:36:54 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:36:54 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 19:37:02 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92050866D+00 1.38022402D-01-7.53312063D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001991714 -0.002136186 -0.002328617 2 17 -0.002140087 -0.002397413 -0.000329272 3 17 0.000138532 -0.001094961 -0.002033626 4 17 0.000039384 0.002876807 -0.001124969 5 6 -0.000841559 0.007977848 0.006331666 6 6 0.001096303 0.003515555 -0.001528733 7 17 -0.000916709 -0.003942191 0.003101398 8 17 0.000576576 -0.003369381 0.001765842 9 17 0.000370525 0.000538375 -0.000314198 10 17 -0.000314680 -0.001968454 -0.003539492 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977848 RMS 0.002692327 Leave Link 716 at Sat Feb 6 19:37:02 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 0.007088870 RMS 0.002657779 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 = .26578D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.20D-03 DEPred=-2.51D-03 R= 8.76D-01 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.4000D+00 8.0994D-01 Trust test= 8.76D-01 RLast= 2.70D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.01801 0.02327 0.03154 0.04428 Eigenvalues --- 0.05176 0.05946 0.07343 0.08273 0.10298 Eigenvalues --- 0.11247 0.11425 0.12041 0.12608 0.22084 Eigenvalues --- 0.24921 0.25382 0.27049 0.28423 0.29424 Eigenvalues --- 0.29493 0.30030 0.33407 0.471351000.00000 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=-1.30859892D-03 EMin= 1.27128205D-02 Quartic linear search produced a step of -0.22081. Iteration 1 RMS(Cart)= 0.03440292 RMS(Int)= 0.00053086 Iteration 2 RMS(Cart)= 0.00053661 RMS(Int)= 0.00018557 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38108 0.00237 -0.00093 0.01697 0.01604 4.39713 R2 4.29145 -0.00010 0.00334 -0.00753 -0.00419 4.28726 R3 4.30285 -0.00027 0.00142 -0.00262 -0.00121 4.30165 R4 3.53366 0.00709 0.03750 -0.00224 0.03553 3.56919 R5 3.58936 -0.00407 0.00927 -0.04457 -0.03562 3.55374 R6 2.71262 -0.00106 -0.00228 0.00946 0.00725 2.71987 R7 3.50303 -0.00027 -0.00003 -0.00452 -0.00455 3.49848 R8 3.50820 -0.00273 0.00100 -0.01372 -0.01272 3.49548 R9 3.50822 -0.00373 -0.00031 -0.01191 -0.01222 3.49600 R10 3.50269 -0.00254 -0.00034 -0.00882 -0.00916 3.49353 A1 1.47767 -0.00182 0.00040 -0.01869 -0.01825 1.45943 A2 1.44672 0.00413 0.00073 0.01302 0.01381 1.46053 A3 2.73330 0.00114 0.00421 -0.00512 -0.00087 2.73243 A4 2.76815 -0.00056 0.00177 -0.00288 -0.00106 2.76709 A5 1.66171 0.00300 0.00581 0.01618 0.02230 1.68402 A6 1.67820 0.00125 -0.00756 0.00508 -0.00280 1.67539 A7 1.66717 -0.00363 0.00386 -0.00152 0.00252 1.66968 A8 1.67663 -0.00467 -0.00304 -0.00923 -0.01234 1.66430 A9 2.10209 0.00321 0.00521 0.00018 0.00545 2.10754 A10 2.12248 -0.00224 0.00307 -0.01717 -0.01440 2.10809 A11 2.08284 0.00203 -0.00093 0.00940 0.00832 2.09116 A12 2.10524 -0.00121 -0.00019 -0.01186 -0.01262 2.09261 A13 1.81688 0.00070 -0.00146 0.02326 0.02204 1.83892 A14 2.12590 -0.00542 -0.00188 -0.01988 -0.02161 2.10429 A15 2.12118 -0.00105 -0.00196 -0.01339 -0.01561 2.10557 A16 2.09324 -0.00338 -0.00020 -0.00833 -0.00834 2.08490 A17 2.08969 -0.00026 -0.00076 0.00068 0.00008 2.08977 A18 1.82454 0.00459 -0.00340 0.02226 0.01869 1.84323 D1 -1.21656 -0.00098 -0.00337 0.02073 0.01743 -1.19913 D2 1.12050 0.00170 0.00620 0.03944 0.04538 1.16589 D3 0.32981 0.00141 0.01199 0.01086 0.02291 0.35272 D4 2.66687 0.00409 0.02156 0.02958 0.05087 2.71774 D5 -2.69755 -0.00286 -0.01420 -0.00914 -0.02319 -2.72074 D6 -0.36049 -0.00018 -0.00463 0.00957 0.00476 -0.35572 D7 -1.15109 0.00024 0.00403 -0.02065 -0.01678 -1.16787 D8 1.23381 -0.00086 -0.00806 -0.02895 -0.03701 1.19680 D9 -2.74068 0.00213 0.02240 0.01813 0.04041 -2.70026 D10 -0.35578 0.00103 0.01030 0.00983 0.02019 -0.33559 D11 0.34965 -0.00032 -0.00200 -0.00829 -0.01031 0.33933 D12 2.73455 -0.00142 -0.01410 -0.01659 -0.03054 2.70401 D13 2.29916 0.00203 -0.00686 0.02684 0.01996 2.31912 D14 0.00432 -0.00123 0.00009 -0.00165 -0.00168 0.00264 D15 0.01099 -0.00024 -0.00297 -0.01008 -0.01275 -0.00176 D16 -2.28385 -0.00349 0.00398 -0.03858 -0.03439 -2.31824 Item Value Threshold Converged? Maximum Force 0.007089 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.124211 0.001800 NO RMS Displacement 0.034493 0.001200 NO Predicted change in Energy=-9.518640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.024692 0.312981 0.006884 2 17 0 -1.009348 -2.013785 0.020798 3 17 0 -3.277633 0.046025 0.016198 4 17 0 1.238677 0.077071 -0.049699 5 6 0 -1.012620 2.050380 0.747564 6 6 0 -1.036750 2.059006 -0.691502 7 17 0 0.423607 2.710218 -1.621984 8 17 0 -2.522401 2.708235 -1.579773 9 17 0 -2.470068 2.685108 1.696421 10 17 0 0.472889 2.685095 1.648612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.326859 0.000000 3 Cl 2.268721 3.063977 0.000000 4 Cl 2.276334 3.070874 4.516898 0.000000 5 C 1.888732 4.128636 3.111691 3.098050 0.000000 6 C 1.880556 4.134701 3.094267 3.085052 1.439294 7 Cl 3.239988 5.202720 4.845693 3.173307 2.848314 8 Cl 3.240039 5.210434 3.194504 4.838373 2.851089 9 Cl 3.251250 5.198174 3.231109 4.858557 1.851314 10 Cl 3.250376 5.189054 4.867841 3.205071 1.849726 6 7 8 9 10 6 C 0.000000 7 Cl 1.850005 0.000000 8 Cl 1.848697 2.946311 0.000000 9 Cl 2.854571 4.402930 3.276693 0.000000 10 Cl 2.854318 3.271064 4.403949 2.943345 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4825644 0.4158470 0.3396481 Leave Link 202 at Sat Feb 6 19:37:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1871.3534039445 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 19:37:02 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:02 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:37:02 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= -4783.18054764612 Leave Link 401 at Sat Feb 6 19:37:04 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00750681666 DIIS: error= 6.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00750681666 IErMin= 1 ErrMin= 6.07D-03 ErrMax= 6.07D-03 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.80D-04 MaxDP=2.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.11D-04 CP: 1.00D+00 E= -4783.00825061366 Delta-E= -0.000743796997 Rises=F Damp=T DIIS: error= 3.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.00825061366 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: -0.802D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.778D+00 0.178D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.31D-04 MaxDP=1.25D-02 DE=-7.44D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.33D-04 CP: 9.99D-01 1.95D+00 E= -4783.00612389988 Delta-E= 0.002126713779 Rises=F Damp=F DIIS: error= 1.23D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.00825061366 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 5.59D-03 BMatP= 7.49D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.863D+00 0.137D+00 Coeff: 0.000D+00 0.863D+00 0.137D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.60D-04 MaxDP=1.49D-02 DE= 2.13D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 9.51D-05 CP: 1.00D+00 2.09D+00 -1.39D-01 E= -4783.00839574872 Delta-E= -0.002271848841 Rises=F Damp=F DIIS: error= 6.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.00839574872 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 6.26D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 7.49D-04 IDIUse=3 WtCom= 1.12D-01 WtEn= 8.88D-01 Coeff-Com: -0.372D+00 0.731D+00 0.259D+00 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.302D+00 0.698D+00 Coeff: -0.417D-01 0.821D-01 0.297D+00 0.663D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.15D-04 MaxDP=6.23D-03 DE=-2.27D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.72D-05 CP: 1.00D+00 2.11D+00 4.17D-01 -1.38D-01 E= -4783.00875144509 Delta-E= -0.000355696373 Rises=F Damp=F DIIS: error= 4.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00875144509 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 6.65D-04 BMatP= 7.49D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.14D-02 Coeff-Com: 0.149D+00-0.304D+00 0.129D+00 0.593D+00 0.432D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.403D+00 0.597D+00 Coeff: 0.143D+00-0.291D+00 0.123D+00 0.585D+00 0.439D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=2.52D-03 DE=-3.56D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 2.13D+00 2.49D-01 6.26D-01 5.95D-01 E= -4783.00914108022 Delta-E= -0.000389635127 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00914108022 IErMin= 6 ErrMin= 6.99D-05 ErrMax= 6.99D-05 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 6.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00-0.368D+00 0.275D-01 0.330D+00 0.312D+00 0.515D+00 Coeff: 0.184D+00-0.368D+00 0.275D-01 0.330D+00 0.312D+00 0.515D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=4.95D-04 DE=-3.90D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.14D-06 CP: 1.00D+00 2.14D+00 2.47D-01 6.14D-01 7.23D-01 CP: 7.86D-01 E= -4783.00914278703 Delta-E= -0.000001706808 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00914278703 IErMin= 7 ErrMin= 6.87D-05 ErrMax= 6.87D-05 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-01-0.121D+00-0.156D-01 0.413D-01 0.599D-01 0.288D+00 Coeff-Com: 0.687D+00 Coeff: 0.607D-01-0.121D+00-0.156D-01 0.413D-01 0.599D-01 0.288D+00 Coeff: 0.687D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.67D-06 MaxDP=1.34D-04 DE=-1.71D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 2.14D+00 2.44D-01 6.45D-01 7.72D-01 CP: 9.88D-01 1.01D+00 E= -4783.00914325365 Delta-E= -0.000000466624 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00914325365 IErMin= 8 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-02 0.193D-01-0.109D-01-0.457D-01-0.343D-01 0.212D-01 Coeff-Com: 0.292D+00 0.768D+00 Coeff: -0.947D-02 0.193D-01-0.109D-01-0.457D-01-0.343D-01 0.212D-01 Coeff: 0.292D+00 0.768D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=6.17D-05 DE=-4.67D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 2.14D+00 2.45D-01 6.53D-01 8.01D-01 CP: 1.09D+00 1.18D+00 1.03D+00 E= -4783.00914333147 Delta-E= -0.000000077816 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00914333147 IErMin= 9 ErrMin= 1.48D-05 ErrMax= 1.48D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.351D-01 0.284D-03-0.279D-01-0.263D-01-0.750D-01 Coeff-Com: -0.824D-01 0.254D+00 0.939D+00 Coeff: -0.175D-01 0.351D-01 0.284D-03-0.279D-01-0.263D-01-0.750D-01 Coeff: -0.824D-01 0.254D+00 0.939D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=3.80D-05 DE=-7.78D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.11D-07 CP: 1.00D+00 2.14D+00 2.47D-01 6.55D-01 8.20D-01 CP: 1.14D+00 1.31D+00 1.32D+00 1.25D+00 E= -4783.00914335616 Delta-E= -0.000000024695 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00914335616 IErMin=10 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-02 0.111D-01 0.112D-02-0.565D-02-0.684D-02-0.345D-01 Coeff-Com: -0.693D-01 0.258D-01 0.403D+00 0.680D+00 Coeff: -0.558D-02 0.111D-01 0.112D-02-0.565D-02-0.684D-02-0.345D-01 Coeff: -0.693D-01 0.258D-01 0.403D+00 0.680D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=9.80D-06 DE=-2.47D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.00D+00 2.14D+00 2.47D-01 6.56D-01 8.22D-01 CP: 1.15D+00 1.33D+00 1.39D+00 1.40D+00 1.01D+00 E= -4783.00914335939 Delta-E= -0.000000003229 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00914335939 IErMin=11 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 5.69D-10 BMatP= 3.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-03-0.198D-02 0.479D-03 0.356D-02 0.216D-02-0.824D-03 Coeff-Com: -0.147D-01-0.409D-01-0.150D-01 0.326D+00 0.740D+00 Coeff: 0.977D-03-0.198D-02 0.479D-03 0.356D-02 0.216D-02-0.824D-03 Coeff: -0.147D-01-0.409D-01-0.150D-01 0.326D+00 0.740D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=5.85D-06 DE=-3.23D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 2.14D+00 2.47D-01 6.57D-01 8.22D-01 CP: 1.15D+00 1.33D+00 1.41D+00 1.47D+00 1.28D+00 CP: 1.13D+00 E= -4783.00914336015 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00914336015 IErMin=12 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 5.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.316D-02-0.771D-04 0.232D-02 0.232D-02 0.780D-02 Coeff-Com: 0.114D-01-0.193D-01-0.979D-01-0.397D-01 0.230D+00 0.905D+00 Coeff: 0.158D-02-0.316D-02-0.771D-04 0.232D-02 0.232D-02 0.780D-02 Coeff: 0.114D-01-0.193D-01-0.979D-01-0.397D-01 0.230D+00 0.905D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=3.89D-06 DE=-7.60D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 2.14D+00 2.47D-01 6.56D-01 8.22D-01 CP: 1.15D+00 1.34D+00 1.42D+00 1.52D+00 1.43D+00 CP: 1.45D+00 1.27D+00 E= -4783.00914336034 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00914336034 IErMin=13 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-03-0.898D-03-0.185D-03 0.252D-05 0.493D-03 0.453D-02 Coeff-Com: 0.110D-01 0.275D-02-0.508D-01-0.123D+00-0.986D-01 0.503D+00 Coeff-Com: 0.751D+00 Coeff: 0.453D-03-0.898D-03-0.185D-03 0.252D-05 0.493D-03 0.453D-02 Coeff: 0.110D-01 0.275D-02-0.508D-01-0.123D+00-0.986D-01 0.503D+00 Coeff: 0.751D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.21D-06 DE=-1.95D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 2.14D+00 2.47D-01 6.56D-01 8.22D-01 CP: 1.15D+00 1.34D+00 1.43D+00 1.54D+00 1.51D+00 CP: 1.61D+00 1.65D+00 1.01D+00 E= -4783.00914336042 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00914336042 IErMin=14 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 3.16D-12 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.317D-03-0.403D-04-0.398D-03-0.268D-03-0.426D-04 Coeff-Com: 0.916D-03 0.450D-02 0.282D-02-0.321D-01-0.727D-01-0.117D-01 Coeff-Com: 0.271D+00 0.837D+00 Coeff: -0.158D-03 0.317D-03-0.403D-04-0.398D-03-0.268D-03-0.426D-04 Coeff: 0.916D-03 0.450D-02 0.282D-02-0.321D-01-0.727D-01-0.117D-01 Coeff: 0.271D+00 0.837D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=7.70D-07 DE=-7.73D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 2.14D+00 2.47D-01 6.56D-01 8.22D-01 CP: 1.15D+00 1.34D+00 1.43D+00 1.54D+00 1.53D+00 CP: 1.67D+00 1.77D+00 1.22D+00 1.02D+00 E= -4783.00914336040 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4783.00914336042 IErMin=15 ErrMin= 7.64D-08 ErrMax= 7.64D-08 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 3.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.305D-03 0.347D-05-0.216D-03-0.222D-03-0.706D-03 Coeff-Com: -0.120D-02 0.220D-02 0.921D-02 0.737D-03-0.250D-01-0.820D-01 Coeff-Com: 0.288D-01 0.453D+00 0.616D+00 Coeff: -0.153D-03 0.305D-03 0.347D-05-0.216D-03-0.222D-03-0.706D-03 Coeff: -0.120D-02 0.220D-02 0.921D-02 0.737D-03-0.250D-01-0.820D-01 Coeff: 0.288D-01 0.453D+00 0.616D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.14D-07 DE= 2.64D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.06D-09 CP: 1.00D+00 2.14D+00 2.47D-01 6.56D-01 8.22D-01 CP: 1.15D+00 1.34D+00 1.43D+00 1.54D+00 1.54D+00 CP: 1.69D+00 1.81D+00 1.27D+00 1.16D+00 8.29D-01 E= -4783.00914336040 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4783.00914336042 IErMin=16 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 2.36D-14 BMatP= 5.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.712D-04 0.765D-05-0.244D-04-0.456D-04-0.304D-03 Coeff-Com: -0.653D-03 0.223D-03 0.331D-02 0.586D-02 0.231D-02-0.279D-01 Coeff-Com: -0.389D-01 0.332D-01 0.224D+00 0.799D+00 Coeff: -0.357D-04 0.712D-04 0.765D-05-0.244D-04-0.456D-04-0.304D-03 Coeff: -0.653D-03 0.223D-03 0.331D-02 0.586D-02 0.231D-02-0.279D-01 Coeff: -0.389D-01 0.332D-01 0.224D+00 0.799D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=7.63D-08 DE=-7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00914336 A.U. after 16 cycles Convg = 0.4379D-08 -V/T = 2.0035 KE= 4.766100825761D+03 PE=-1.514350858407D+04 EE= 3.723045211001D+03 Leave Link 502 at Sat Feb 6 19:37:48 2010, MaxMem= 33554432 cpu: 44.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:37:48 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 19:37:48 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 19:37:56 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91985906D+00 1.85189921D-01-3.57793692D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001704813 -0.003853655 0.001650037 2 17 0.000238145 -0.001202407 0.000210889 3 17 -0.000850423 0.001062091 0.000231581 4 17 -0.000301633 -0.000482416 0.000187405 5 6 -0.000580024 0.002306557 -0.000051842 6 6 0.000422038 0.004427073 -0.000345860 7 17 -0.001756707 0.000286184 0.000012861 8 17 0.001253109 -0.000105434 0.000543204 9 17 0.001271182 -0.001533512 -0.001512843 10 17 -0.001400499 -0.000904480 -0.000925431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427073 RMS 0.001469502 Leave Link 716 at Sat Feb 6 19:37:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004794369 RMS 0.001258638 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12586D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.34D-04 DEPred=-9.52D-04 R= 7.71D-01 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1418D-01 Trust test= 7.71D-01 RLast= 1.38D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01228 0.01808 0.02432 0.03565 0.04401 Eigenvalues --- 0.05232 0.06451 0.07363 0.08468 0.08918 Eigenvalues --- 0.11281 0.11377 0.12647 0.13721 0.23593 Eigenvalues --- 0.24746 0.25546 0.26227 0.29312 0.29476 Eigenvalues --- 0.29935 0.30787 0.33356 0.534931000.00000 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=-3.63100804D-04 EMin= 1.22822970D-02 Quartic linear search produced a step of -0.15743. Iteration 1 RMS(Cart)= 0.01374489 RMS(Int)= 0.00010703 Iteration 2 RMS(Cart)= 0.00009872 RMS(Int)= 0.00006554 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39713 0.00121 -0.00253 0.01065 0.00813 4.40525 R2 4.28726 0.00072 0.00066 0.00288 0.00354 4.29080 R3 4.30165 -0.00025 0.00019 -0.00245 -0.00226 4.29938 R4 3.56919 -0.00025 -0.00559 0.02198 0.01633 3.58551 R5 3.55374 0.00479 0.00561 0.05250 0.05820 3.61193 R6 2.71987 -0.00189 -0.00114 -0.00053 -0.00172 2.71815 R7 3.49848 -0.00230 0.00072 -0.01036 -0.00964 3.48883 R8 3.49548 -0.00189 0.00200 -0.01321 -0.01121 3.48427 R9 3.49600 -0.00129 0.00192 -0.01143 -0.00951 3.48649 R10 3.49353 -0.00131 0.00144 -0.00956 -0.00812 3.48541 A1 1.45943 0.00157 0.00287 -0.00594 -0.00302 1.45640 A2 1.46053 -0.00076 -0.00217 0.00744 0.00522 1.46575 A3 2.73243 0.00011 0.00014 0.00318 0.00327 2.73569 A4 2.76709 0.00099 0.00017 0.00580 0.00592 2.77300 A5 1.68402 -0.00185 -0.00351 0.00145 -0.00207 1.68195 A6 1.67539 -0.00156 0.00044 -0.00344 -0.00295 1.67245 A7 1.66968 0.00096 -0.00040 0.00078 0.00037 1.67005 A8 1.66430 0.00104 0.00194 -0.00050 0.00140 1.66570 A9 2.10754 -0.00206 -0.00086 -0.01193 -0.01289 2.09465 A10 2.10809 0.00003 0.00227 -0.01537 -0.01315 2.09494 A11 2.09116 -0.00141 -0.00131 0.00232 0.00118 2.09234 A12 2.09261 -0.00017 0.00199 -0.00598 -0.00386 2.08876 A13 1.83892 0.00121 -0.00347 0.01312 0.00946 1.84838 A14 2.10429 0.00188 0.00340 -0.00562 -0.00221 2.10208 A15 2.10557 -0.00025 0.00246 -0.00664 -0.00411 2.10147 A16 2.08490 0.00139 0.00131 0.00245 0.00373 2.08863 A17 2.08977 -0.00025 -0.00001 0.00032 0.00023 2.09000 A18 1.84323 -0.00123 -0.00294 0.00954 0.00661 1.84984 D1 -1.19913 0.00058 -0.00274 0.03059 0.02775 -1.17138 D2 1.16589 -0.00011 -0.00714 0.01530 0.00822 1.17411 D3 0.35272 0.00028 -0.00361 0.01922 0.01552 0.36825 D4 2.71774 -0.00042 -0.00801 0.00393 -0.00400 2.71373 D5 -2.72074 0.00028 0.00365 0.01014 0.01372 -2.70702 D6 -0.35572 -0.00042 -0.00075 -0.00515 -0.00581 -0.36153 D7 -1.16787 -0.00006 0.00264 -0.01869 -0.01607 -1.18394 D8 1.19680 0.00002 0.00583 -0.01873 -0.01295 1.18386 D9 -2.70026 -0.00041 -0.00636 0.00624 -0.00009 -2.70035 D10 -0.33559 -0.00032 -0.00318 0.00621 0.00303 -0.33256 D11 0.33933 0.00045 0.00162 0.00000 0.00163 0.34097 D12 2.70401 0.00053 0.00481 -0.00004 0.00475 2.70876 D13 2.31912 -0.00029 -0.00314 0.01759 0.01449 2.33361 D14 0.00264 0.00037 0.00026 -0.00256 -0.00228 0.00036 D15 -0.00176 -0.00033 0.00201 -0.00056 0.00140 -0.00036 D16 -2.31824 0.00032 0.00541 -0.02071 -0.01536 -2.33361 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.039704 0.001800 NO RMS Displacement 0.013780 0.001200 NO Predicted change in Energy=-2.087777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:37:56 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 -1.021192 0.305147 0.010780 2 17 0 -1.016177 -2.025853 0.037734 3 17 0 -3.276383 0.041177 0.016898 4 17 0 1.241270 0.070859 -0.040438 5 6 0 -1.012354 2.056918 0.739639 6 6 0 -1.035584 2.080017 -0.698371 7 17 0 0.422186 2.728221 -1.625011 8 17 0 -2.523683 2.721173 -1.579443 9 17 0 -2.470517 2.667853 1.693062 10 17 0 0.474092 2.674821 1.638670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.331161 0.000000 3 Cl 2.270596 3.062936 0.000000 4 Cl 2.275136 3.081944 4.518114 0.000000 5 C 1.897371 4.142669 3.116310 3.103510 0.000000 6 C 1.911352 4.171378 3.112821 3.107033 1.438383 7 Cl 3.260436 5.237827 4.857518 3.200522 2.846072 8 Cl 3.259367 5.236610 3.208931 4.854644 2.846663 9 Cl 3.242375 5.185180 3.218442 4.850439 1.846211 10 Cl 3.240564 5.184615 4.861305 3.191956 1.843796 6 7 8 9 10 6 C 0.000000 7 Cl 1.844973 0.000000 8 Cl 1.844399 2.946229 0.000000 9 Cl 2.850182 4.402384 3.273371 0.000000 10 Cl 2.845114 3.264531 4.398301 2.945120 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4829727 0.4144478 0.3383542 Leave Link 202 at Sat Feb 6 19:37:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1869.0778052461 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 19:37:57 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:37:57 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 19:37:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= -4783.17578858093 Leave Link 401 at Sat Feb 6 19:37:59 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00876139243 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00876139243 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.46D-04 MaxDP=1.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 1.00D+00 E= -4783.00897242870 Delta-E= -0.000211036262 Rises=F Damp=T DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.00897242870 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.835D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.826D+00 0.183D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.67D-04 MaxDP=4.14D-03 DE=-2.11D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-04 CP: 1.00D+00 1.98D+00 E= -4783.00906834602 Delta-E= -0.000095917321 Rises=F Damp=F DIIS: error= 1.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.00906834602 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.58D-03 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: -0.682D+00 0.137D+01 0.314D+00 Coeff-En: 0.000D+00 0.900D-01 0.910D+00 Coeff: -0.137D+00 0.347D+00 0.790D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=3.38D-04 MaxDP=6.34D-03 DE=-9.59D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 2.22D+00 -5.96D-01 E= -4783.00771518783 Delta-E= 0.001353158192 Rises=F Damp=F DIIS: error= 8.26D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4783.00906834602 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 8.26D-03 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.91D-02 WtEn= 9.01D-01 Coeff-Com: -0.529D+00 0.104D+01 0.425D+00 0.629D-01 Coeff-En: 0.000D+00 0.000D+00 0.838D+00 0.162D+00 Coeff: -0.524D-01 0.103D+00 0.797D+00 0.152D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=4.69D-03 DE= 1.35D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.77D-05 CP: 1.00D+00 2.23D+00 3.44D-02 2.37D-02 E= -4783.00910517523 Delta-E= -0.001389987408 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00910517523 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 EnCoef did 3 forward-backward iterations Coeff-Com: -0.159D+00 0.308D+00 0.495D+00 0.933D-01 0.262D+00 Coeff-En: 0.000D+00 0.000D+00 0.451D+00 0.111D-01 0.538D+00 Coeff: -0.157D+00 0.304D+00 0.495D+00 0.924D-01 0.265D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=4.07D-03 DE=-1.39D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 9.69D-06 CP: 1.00D+00 2.13D+00 4.99D-01 1.25D-01 4.06D-01 E= -4783.00922140131 Delta-E= -0.000116226076 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00922140131 IErMin= 6 ErrMin= 7.55D-05 ErrMax= 7.55D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-01-0.107D+00 0.191D+00 0.364D-01 0.174D+00 0.652D+00 Coeff: 0.529D-01-0.107D+00 0.191D+00 0.364D-01 0.174D+00 0.652D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=3.18D-04 DE=-1.16D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 2.15D+00 5.12D-01 1.22D-01 5.27D-01 CP: 9.81D-01 E= -4783.00922193398 Delta-E= -0.000000532666 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00922193398 IErMin= 7 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-01-0.124D+00 0.331D-01 0.867D-02 0.609D-01 0.419D+00 Coeff-Com: 0.540D+00 Coeff: 0.623D-01-0.124D+00 0.331D-01 0.867D-02 0.609D-01 0.419D+00 Coeff: 0.540D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=1.38D-04 DE=-5.33D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 2.15D+00 5.23D-01 1.30D-01 5.54D-01 CP: 1.16D+00 8.58D-01 E= -4783.00922209002 Delta-E= -0.000000156046 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00922209002 IErMin= 8 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-02-0.169D-01-0.417D-01-0.490D-02-0.301D-01-0.452D-01 Coeff-Com: 0.191D+00 0.939D+00 Coeff: 0.883D-02-0.169D-01-0.417D-01-0.490D-02-0.301D-01-0.452D-01 Coeff: 0.191D+00 0.939D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=5.79D-05 DE=-1.56D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.33D-07 CP: 1.00D+00 2.16D+00 5.26D-01 1.38D-01 5.81D-01 CP: 1.28D+00 1.10D+00 1.17D+00 E= -4783.00922212567 Delta-E= -0.000000035650 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00922212567 IErMin= 9 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.113D-01-0.155D-01-0.400D-02-0.142D-01-0.611D-01 Coeff-Com: -0.171D-01 0.203D+00 0.904D+00 Coeff: -0.563D-02 0.113D-01-0.155D-01-0.400D-02-0.142D-01-0.611D-01 Coeff: -0.171D-01 0.203D+00 0.904D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.89D-05 DE=-3.57D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-07 CP: 1.00D+00 2.16D+00 5.29D-01 1.37D-01 5.91D-01 CP: 1.32D+00 1.17D+00 1.35D+00 1.15D+00 E= -4783.00922213248 Delta-E= -0.000000006805 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00922213248 IErMin=10 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 6.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.809D-02-0.443D-02-0.159D-02-0.509D-02-0.279D-01 Coeff-Com: -0.275D-01 0.396D-02 0.500D+00 0.559D+00 Coeff: -0.407D-02 0.809D-02-0.443D-02-0.159D-02-0.509D-02-0.279D-01 Coeff: -0.275D-01 0.396D-02 0.500D+00 0.559D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=5.77D-06 DE=-6.80D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 2.16D+00 5.29D-01 1.38D-01 5.92D-01 CP: 1.33D+00 1.18D+00 1.38D+00 1.28D+00 7.71D-01 E= -4783.00922213301 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00922213301 IErMin=11 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 4.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-03 0.687D-03 0.193D-02 0.509D-03 0.105D-02 0.441D-02 Coeff-Com: -0.630D-02-0.566D-01-0.648D-02 0.257D+00 0.804D+00 Coeff: -0.361D-03 0.687D-03 0.193D-02 0.509D-03 0.105D-02 0.441D-02 Coeff: -0.630D-02-0.566D-01-0.648D-02 0.257D+00 0.804D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.54D-06 DE=-5.29D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 2.16D+00 5.29D-01 1.38D-01 5.92D-01 CP: 1.33D+00 1.19D+00 1.40D+00 1.35D+00 9.76D-01 CP: 1.10D+00 E= -4783.00922213318 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00922213318 IErMin=12 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03-0.983D-03 0.639D-03 0.163D-03 0.727D-03 0.343D-02 Coeff-Com: 0.291D-02-0.192D-02-0.603D-01-0.519D-01 0.455D-01 0.106D+01 Coeff: 0.493D-03-0.983D-03 0.639D-03 0.163D-03 0.727D-03 0.343D-02 Coeff: 0.291D-02-0.192D-02-0.603D-01-0.519D-01 0.455D-01 0.106D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=1.66D-06 DE=-1.78D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.99D-08 CP: 1.00D+00 2.16D+00 5.29D-01 1.38D-01 5.92D-01 CP: 1.33D+00 1.19D+00 1.40D+00 1.37D+00 1.05D+00 CP: 1.31D+00 1.48D+00 E= -4783.00922213323 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00922213323 IErMin=13 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.537D-03 0.244D-04-0.630D-05 0.202D-03 0.856D-03 Coeff-Com: 0.200D-02 0.675D-02-0.237D-01-0.577D-01-0.967D-01 0.407D+00 Coeff-Com: 0.762D+00 Coeff: 0.272D-03-0.537D-03 0.244D-04-0.630D-05 0.202D-03 0.856D-03 Coeff: 0.200D-02 0.675D-02-0.237D-01-0.577D-01-0.967D-01 0.407D+00 Coeff: 0.762D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=7.39D-07 DE=-4.37D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 2.16D+00 5.29D-01 1.38D-01 5.92D-01 CP: 1.33D+00 1.19D+00 1.40D+00 1.38D+00 1.07D+00 CP: 1.40D+00 1.77D+00 1.18D+00 E= -4783.00922213326 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 8.08D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00922213326 IErMin=14 ErrMin= 8.08D-08 ErrMax= 8.08D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-04 0.168D-03-0.307D-03-0.793D-04-0.248D-03-0.119D-02 Coeff-Com: -0.995D-04 0.566D-02 0.128D-01-0.131D-01-0.805D-01-0.216D+00 Coeff-Com: 0.389D+00 0.903D+00 Coeff: -0.832D-04 0.168D-03-0.307D-03-0.793D-04-0.248D-03-0.119D-02 Coeff: -0.995D-04 0.566D-02 0.128D-01-0.131D-01-0.805D-01-0.216D+00 Coeff: 0.389D+00 0.903D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=6.43D-07 DE=-3.27D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.23D-09 CP: 1.00D+00 2.16D+00 5.29D-01 1.38D-01 5.92D-01 CP: 1.33D+00 1.19D+00 1.40D+00 1.38D+00 1.09D+00 CP: 1.47D+00 2.00D+00 1.65D+00 1.15D+00 E= -4783.00922213325 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4783.00922213326 IErMin=15 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 3.80D-14 BMatP= 3.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-04 0.143D-03-0.892D-04-0.197D-04-0.104D-03-0.484D-03 Coeff-Com: -0.389D-03 0.194D-03 0.835D-02 0.741D-02-0.603D-02-0.144D+00 Coeff-Com: -0.155D-01 0.302D+00 0.848D+00 Coeff: -0.717D-04 0.143D-03-0.892D-04-0.197D-04-0.104D-03-0.484D-03 Coeff: -0.389D-03 0.194D-03 0.835D-02 0.741D-02-0.603D-02-0.144D+00 Coeff: -0.155D-01 0.302D+00 0.848D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=1.88D-07 DE= 1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00922213 A.U. after 15 cycles Convg = 0.8128D-08 -V/T = 2.0035 KE= 4.766099395428D+03 PE=-1.513901978560D+04 EE= 3.720833362790D+03 Leave Link 502 at Sat Feb 6 19:38:39 2010, MaxMem= 33554432 cpu: 40.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:38:39 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:38:39 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:38:47 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92104859D+00 2.48808230D-01-2.09454546D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000886935 0.003157084 -0.001159950 2 17 0.000758602 0.000145436 0.000358323 3 17 -0.000435594 0.001303210 -0.000316434 4 17 -0.000649570 -0.000432083 -0.000554503 5 6 -0.000334749 -0.001471764 -0.001517240 6 6 -0.000103223 -0.002938302 0.002987935 7 17 -0.000960962 -0.000126229 0.000037228 8 17 0.000695554 -0.000208470 0.000293356 9 17 0.000614675 -0.000099995 -0.000571398 10 17 -0.000471668 0.000671113 0.000442684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157084 RMS 0.001169303 Leave Link 716 at Sat Feb 6 19:38:47 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 0.003475949 RMS 0.000976137 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 = .97614D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -7.88D-05 DEPred=-2.09D-04 R= 3.77D-01 Trust test= 3.77D-01 RLast= 8.35D-02 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01191 0.01825 0.02246 0.04200 0.04952 Eigenvalues --- 0.05185 0.07332 0.07394 0.08298 0.09963 Eigenvalues --- 0.11281 0.11700 0.12980 0.14053 0.23021 Eigenvalues --- 0.24627 0.25717 0.26172 0.29288 0.29485 Eigenvalues --- 0.30051 0.30862 0.33743 0.572441000.00000 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=-1.01906232D-04 EMin= 1.19104926D-02 Quartic linear search produced a step of -0.38455. Iteration 1 RMS(Cart)= 0.01072756 RMS(Int)= 0.00006710 Iteration 2 RMS(Cart)= 0.00006397 RMS(Int)= 0.00001895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40525 -0.00014 -0.00313 0.00574 0.00262 4.40787 R2 4.29080 0.00028 -0.00136 0.00453 0.00316 4.29397 R3 4.29938 -0.00059 0.00087 -0.00412 -0.00325 4.29613 R4 3.58551 -0.00102 -0.00628 -0.00583 -0.01210 3.57341 R5 3.61193 -0.00348 -0.02238 0.00205 -0.02034 3.59159 R6 2.71815 -0.00163 0.00066 -0.00491 -0.00424 2.71391 R7 3.48883 -0.00081 0.00371 -0.00544 -0.00173 3.48710 R8 3.48427 0.00006 0.00431 -0.00465 -0.00034 3.48393 R9 3.48649 -0.00082 0.00366 -0.00516 -0.00151 3.48499 R10 3.48541 -0.00078 0.00312 -0.00420 -0.00108 3.48433 A1 1.45640 0.00190 0.00116 0.00393 0.00508 1.46149 A2 1.46575 -0.00077 -0.00201 -0.00004 -0.00201 1.46375 A3 2.73569 -0.00082 -0.00126 -0.00189 -0.00314 2.73256 A4 2.77300 0.00080 -0.00227 0.00296 0.00070 2.77370 A5 1.68195 -0.00179 0.00079 -0.00203 -0.00122 1.68073 A6 1.67245 -0.00205 0.00113 -0.00700 -0.00588 1.66657 A7 1.67005 0.00117 -0.00014 0.00670 0.00658 1.67663 A8 1.66570 0.00066 -0.00054 -0.00396 -0.00449 1.66121 A9 2.09465 -0.00026 0.00496 -0.00297 0.00202 2.09667 A10 2.09494 0.00141 0.00506 0.00098 0.00607 2.10100 A11 2.09234 -0.00032 -0.00045 -0.00186 -0.00238 2.08996 A12 2.08876 0.00093 0.00148 -0.00078 0.00070 2.08946 A13 1.84838 -0.00073 -0.00364 0.00138 -0.00222 1.84617 A14 2.10208 0.00064 0.00085 0.00265 0.00349 2.10557 A15 2.10147 -0.00077 0.00158 0.00221 0.00378 2.10525 A16 2.08863 0.00054 -0.00143 0.00228 0.00084 2.08947 A17 2.09000 -0.00076 -0.00009 -0.00060 -0.00067 2.08933 A18 1.84984 -0.00019 -0.00254 -0.00322 -0.00575 1.84409 D1 -1.17138 -0.00020 -0.01067 0.00274 -0.00789 -1.17927 D2 1.17411 0.00008 -0.00316 0.00248 -0.00068 1.17343 D3 0.36825 0.00041 -0.00597 0.00790 0.00195 0.37020 D4 2.71373 0.00069 0.00154 0.00764 0.00916 2.72290 D5 -2.70702 -0.00095 -0.00528 -0.01270 -0.01795 -2.72498 D6 -0.36153 -0.00067 0.00223 -0.01296 -0.01074 -0.37228 D7 -1.18394 0.00033 0.00618 -0.00202 0.00418 -1.17976 D8 1.18386 -0.00020 0.00498 -0.00097 0.00403 1.18789 D9 -2.70035 0.00042 0.00003 0.00529 0.00532 -2.69503 D10 -0.33256 -0.00011 -0.00116 0.00635 0.00517 -0.32739 D11 0.34097 -0.00012 -0.00063 -0.01244 -0.01307 0.32790 D12 2.70876 -0.00064 -0.00183 -0.01139 -0.01322 2.69555 D13 2.33361 -0.00037 -0.00557 -0.00001 -0.00559 2.32802 D14 0.00036 0.00025 0.00088 0.00340 0.00428 0.00464 D15 -0.00036 0.00011 -0.00054 0.00108 0.00054 0.00018 D16 -2.33361 0.00072 0.00591 0.00450 0.01041 -2.32320 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.047958 0.001800 NO RMS Displacement 0.010726 0.001200 NO Predicted change in Energy=-9.750611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:38:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.020124 0.307617 0.015849 2 17 0 -1.011927 -2.024691 0.048034 3 17 0 -3.277907 0.051628 0.005836 4 17 0 1.239521 0.071503 -0.065817 5 6 0 -1.012429 2.052835 0.743796 6 6 0 -1.034052 2.071394 -0.692061 7 17 0 0.420295 2.723250 -1.619930 8 17 0 -2.518104 2.717200 -1.575367 9 17 0 -2.472506 2.668453 1.689473 10 17 0 0.468891 2.681145 1.643706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.332545 0.000000 3 Cl 2.272270 3.073686 0.000000 4 Cl 2.273415 3.078313 4.518039 0.000000 5 C 1.890966 4.136461 3.111560 3.106836 0.000000 6 C 1.900589 4.162468 3.098612 3.092067 1.436140 7 Cl 3.253592 5.232237 4.843281 3.180905 2.844179 8 Cl 3.252999 5.233501 3.191047 4.837168 2.843757 9 Cl 3.237897 5.182009 3.214199 4.858429 1.845295 10 Cl 3.240482 5.184967 4.861633 3.213498 1.843616 6 7 8 9 10 6 C 0.000000 7 Cl 1.844175 0.000000 8 Cl 1.843829 2.938743 0.000000 9 Cl 2.845581 4.395844 3.265523 0.000000 10 Cl 2.843667 3.264269 4.391568 2.941781 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4838520 0.4153703 0.3390380 Leave Link 202 at Sat Feb 6 19:38:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1871.0287829715 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 19:38:47 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:38:48 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:38:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.17721489592 Leave Link 401 at Sat Feb 6 19:38:49 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00918309692 DIIS: error= 2.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00918309692 IErMin= 1 ErrMin= 2.16D-03 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.91D-04 MaxDP=7.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 E= -4783.00924472904 Delta-E= -0.000061632126 Rises=F Damp=T DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.00924472904 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 2.83D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.558D+00 0.156D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.46D-04 MaxDP=5.32D-03 DE=-6.16D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-04 CP: 1.00D+00 1.57D+00 E= -4783.00863103001 Delta-E= 0.000613699032 Rises=F Damp=F DIIS: error= 5.91D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.00924472904 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 5.91D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 8.17D-05 IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01 Coeff-Com: -0.758D+00 0.159D+01 0.173D+00 Coeff-En: 0.000D+00 0.933D+00 0.672D-01 Coeff: -0.872D-01 0.101D+01 0.794D-01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=4.85D-03 DE= 6.14D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 1.88D+00 2.91D-01 E= -4783.00932439357 Delta-E= -0.000693363553 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.00932439357 IErMin= 4 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 7.85D-06 BMatP= 8.17D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: -0.308D+00 0.605D+00 0.203D-01 0.682D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.307D+00 0.603D+00 0.203D-01 0.683D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.11D-03 DE=-6.93D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 2.00D+00 2.42D-01 6.93D-01 E= -4783.00933045757 Delta-E= -0.000006064000 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00933045757 IErMin= 5 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 7.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.101D+00 0.195D+00-0.123D-01 0.346D+00 0.572D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.100D+00 0.194D+00-0.123D-01 0.346D+00 0.572D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.15D-06 MaxDP=2.14D-04 DE=-6.06D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 2.01D+00 2.34D-01 8.06D-01 8.22D-01 E= -4783.00933109108 Delta-E= -0.000000633517 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00933109108 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 4.48D-08 BMatP= 7.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-01-0.432D-01-0.127D-01 0.209D-01 0.293D+00 0.721D+00 Coeff: 0.211D-01-0.432D-01-0.127D-01 0.209D-01 0.293D+00 0.721D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=6.10D-05 DE=-6.34D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 2.02D+00 2.31D-01 8.31D-01 9.52D-01 CP: 9.51D-01 E= -4783.00933115763 Delta-E= -0.000000066547 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00933115763 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 4.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.367D-01-0.208D-02-0.295D-01 0.907D-01 0.346D+00 Coeff-Com: 0.613D+00 Coeff: 0.184D-01-0.367D-01-0.208D-02-0.295D-01 0.907D-01 0.346D+00 Coeff: 0.613D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.22D-05 DE=-6.65D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.21D-07 CP: 1.00D+00 2.02D+00 2.34D-01 8.30D-01 9.87D-01 CP: 1.05D+00 9.93D-01 E= -4783.00933118059 Delta-E= -0.000000022959 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00933118059 IErMin= 8 ErrMin= 3.92D-06 ErrMax= 3.92D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-02-0.806D-02 0.214D-02-0.197D-01-0.143D-01 0.978D-02 Coeff-Com: 0.286D+00 0.740D+00 Coeff: 0.418D-02-0.806D-02 0.214D-02-0.197D-01-0.143D-01 0.978D-02 Coeff: 0.286D+00 0.740D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=1.65D-05 DE=-2.30D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.00D+00 2.02D+00 2.35D-01 8.27D-01 1.01D+00 CP: 1.11D+00 1.17D+00 1.17D+00 E= -4783.00933118480 Delta-E= -0.000000004216 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00933118480 IErMin= 8 ErrMin= 3.92D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.455D-02 0.661D-03 0.125D-03-0.315D-01-0.902D-01 Coeff-Com: -0.351D-01 0.337D+00 0.817D+00 Coeff: -0.223D-02 0.455D-02 0.661D-03 0.125D-03-0.315D-01-0.902D-01 Coeff: -0.351D-01 0.337D+00 0.817D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=1.32D-05 DE=-4.22D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 2.02D+00 2.34D-01 8.30D-01 1.02D+00 CP: 1.14D+00 1.32D+00 1.49D+00 1.36D+00 E= -4783.00933118701 Delta-E= -0.000000002207 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00933118701 IErMin=10 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.530D-02-0.293D-03 0.661D-02-0.153D-01-0.576D-01 Coeff-Com: -0.111D+00-0.374D-01 0.446D+00 0.766D+00 Coeff: -0.267D-02 0.530D-02-0.293D-03 0.661D-02-0.153D-01-0.576D-01 Coeff: -0.111D+00-0.374D-01 0.446D+00 0.766D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=8.38D-06 DE=-2.21D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 7.71D-08 CP: 1.00D+00 2.02D+00 2.34D-01 8.32D-01 1.03D+00 CP: 1.16D+00 1.39D+00 1.72D+00 1.73D+00 1.07D+00 E= -4783.00933118747 Delta-E= -0.000000000456 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00933118747 IErMin=10 ErrMin= 1.18D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 9.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03 0.724D-03 0.125D-03 0.908D-03 0.374D-02 0.789D-02 Coeff-Com: -0.175D-01-0.870D-01-0.817D-01 0.195D+00 0.978D+00 Coeff: -0.377D-03 0.724D-03 0.125D-03 0.908D-03 0.374D-02 0.789D-02 Coeff: -0.175D-01-0.870D-01-0.817D-01 0.195D+00 0.978D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=3.60D-06 DE=-4.56D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 2.02D+00 2.35D-01 8.31D-01 1.03D+00 CP: 1.16D+00 1.42D+00 1.80D+00 1.91D+00 1.33D+00 CP: 1.27D+00 E= -4783.00933118758 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00933118758 IErMin=12 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 9.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.432D-03 0.377D-05-0.367D-03 0.239D-02 0.780D-02 Coeff-Com: 0.624D-02-0.182D-01-0.633D-01-0.264D-01 0.236D+00 0.856D+00 Coeff: 0.215D-03-0.432D-03 0.377D-05-0.367D-03 0.239D-02 0.780D-02 Coeff: 0.624D-02-0.182D-01-0.633D-01-0.264D-01 0.236D+00 0.856D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=7.62D-07 DE=-1.11D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 2.02D+00 2.35D-01 8.31D-01 1.03D+00 CP: 1.16D+00 1.42D+00 1.81D+00 1.94D+00 1.38D+00 CP: 1.44D+00 1.22D+00 E= -4783.00933118758 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00933118758 IErMin=13 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 8.58D-13 BMatP= 3.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.309D-03-0.360D-04-0.257D-03 0.366D-03 0.199D-02 Coeff-Com: 0.517D-02 0.613D-02-0.143D-01-0.412D-01-0.497D-01 0.379D+00 Coeff-Com: 0.713D+00 Coeff: 0.156D-03-0.309D-03-0.360D-04-0.257D-03 0.366D-03 0.199D-02 Coeff: 0.517D-02 0.613D-02-0.143D-01-0.412D-01-0.497D-01 0.379D+00 Coeff: 0.713D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.32D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.91D-09 CP: 1.00D+00 2.02D+00 2.35D-01 8.31D-01 1.03D+00 CP: 1.16D+00 1.42D+00 1.82D+00 1.95D+00 1.40D+00 CP: 1.50D+00 1.43D+00 1.03D+00 E= -4783.00933118760 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00933118760 IErMin=14 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 8.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.852D-05-0.157D-04-0.143D-04-0.532D-05-0.344D-03-0.836D-03 Coeff-Com: 0.361D-03 0.547D-02 0.753D-02-0.718D-02-0.632D-01-0.553D-01 Coeff-Com: 0.286D+00 0.828D+00 Coeff: 0.852D-05-0.157D-04-0.143D-04-0.532D-05-0.344D-03-0.836D-03 Coeff: 0.361D-03 0.547D-02 0.753D-02-0.718D-02-0.632D-01-0.553D-01 Coeff: 0.286D+00 0.828D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=1.10D-07 DE=-1.46D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00933119 A.U. after 14 cycles Convg = 0.8487D-08 -V/T = 2.0035 KE= 4.766119405123D+03 PE=-1.514291051296D+04 EE= 3.722752993680D+03 Leave Link 502 at Sat Feb 6 19:39:27 2010, MaxMem= 33554432 cpu: 37.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:39:27 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:39:27 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 19:39:35 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92505645D+00 2.35271266D-01-1.93749919D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000425548 -0.000085694 -0.001033650 2 17 0.000188083 0.000270683 0.000661332 3 17 0.000011616 0.000286745 -0.000147893 4 17 -0.000253605 -0.000271768 0.000038320 5 6 -0.000344636 0.000114536 0.000007823 6 6 -0.000118113 -0.000537112 0.000512903 7 17 -0.000294050 0.000347259 -0.000212323 8 17 0.000048301 0.000136413 -0.000138993 9 17 0.000220622 -0.000116415 0.000020011 10 17 0.000116233 -0.000144646 0.000292469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033650 RMS 0.000327577 Leave Link 716 at Sat Feb 6 19:39:35 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 0.001520260 RMS 0.000400993 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 = .40099D-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 DE= -1.09D-04 DEPred=-9.75D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 2.4000D+00 1.3567D-01 Trust test= 1.12D+00 RLast= 4.52D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01218 0.01814 0.01960 0.04175 0.05160 Eigenvalues --- 0.05349 0.07365 0.07379 0.08657 0.09843 Eigenvalues --- 0.11264 0.11448 0.13059 0.13973 0.19906 Eigenvalues --- 0.24696 0.25078 0.27916 0.29280 0.29485 Eigenvalues --- 0.29788 0.30903 0.37458 0.544181000.00000 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 RFO step: Lambda=-1.66136626D-05. DIIS coeffs: 1.11124 -0.11124 Iteration 1 RMS(Cart)= 0.01089199 RMS(Int)= 0.00005969 Iteration 2 RMS(Cart)= 0.00006287 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.40787 -0.00026 0.00029 0.00113 0.00142 4.40930 R2 4.29397 -0.00004 0.00035 0.00136 0.00171 4.29568 R3 4.29613 -0.00022 -0.00036 -0.00366 -0.00402 4.29211 R4 3.57341 -0.00028 -0.00135 -0.00381 -0.00515 3.56825 R5 3.59159 0.00002 -0.00226 0.00165 -0.00061 3.59098 R6 2.71391 0.00018 -0.00047 -0.00111 -0.00158 2.71233 R7 3.48710 -0.00020 -0.00019 -0.00240 -0.00260 3.48451 R8 3.48393 0.00018 -0.00004 -0.00135 -0.00139 3.48254 R9 3.48499 0.00000 -0.00017 -0.00208 -0.00225 3.48274 R10 3.48433 0.00007 -0.00012 -0.00112 -0.00124 3.48309 A1 1.46149 0.00043 0.00057 0.00175 0.00239 1.46388 A2 1.46375 -0.00040 -0.00022 -0.00082 -0.00101 1.46273 A3 2.73256 -0.00152 -0.00035 -0.00747 -0.00782 2.72474 A4 2.77370 0.00144 0.00008 0.00757 0.00765 2.78135 A5 1.68073 -0.00032 -0.00014 0.00302 0.00291 1.68365 A6 1.66657 -0.00054 -0.00065 -0.00659 -0.00720 1.65936 A7 1.67663 0.00040 0.00073 0.00248 0.00323 1.67986 A8 1.66121 0.00052 -0.00050 0.00056 0.00006 1.66127 A9 2.09667 -0.00015 0.00022 -0.00080 -0.00058 2.09609 A10 2.10100 -0.00001 0.00067 -0.00428 -0.00361 2.09739 A11 2.08996 -0.00016 -0.00026 0.00148 0.00123 2.09119 A12 2.08946 0.00036 0.00008 0.00173 0.00180 2.09126 A13 1.84617 -0.00005 -0.00025 0.00033 0.00007 1.84623 A14 2.10557 0.00043 0.00039 0.00406 0.00444 2.11001 A15 2.10525 0.00008 0.00042 0.00204 0.00245 2.10771 A16 2.08947 0.00023 0.00009 0.00050 0.00061 2.09008 A17 2.08933 0.00004 -0.00007 0.00012 0.00004 2.08937 A18 1.84409 -0.00044 -0.00064 -0.00356 -0.00420 1.83988 D1 -1.17927 0.00005 -0.00088 0.00434 0.00346 -1.17581 D2 1.17343 -0.00026 -0.00008 -0.00217 -0.00225 1.17118 D3 0.37020 0.00030 0.00022 0.01526 0.01546 0.38566 D4 2.72290 -0.00001 0.00102 0.00874 0.00975 2.73265 D5 -2.72498 0.00020 -0.00200 0.00104 -0.00095 -2.72593 D6 -0.37228 -0.00011 -0.00119 -0.00548 -0.00666 -0.37894 D7 -1.17976 -0.00006 0.00047 -0.00269 -0.00224 -1.18200 D8 1.18789 -0.00014 0.00045 -0.00046 -0.00002 1.18787 D9 -2.69503 0.00021 0.00059 0.00988 0.01047 -2.68456 D10 -0.32739 0.00013 0.00058 0.01211 0.01270 -0.31469 D11 0.32790 0.00006 -0.00145 -0.00407 -0.00553 0.32236 D12 2.69555 -0.00002 -0.00147 -0.00184 -0.00331 2.69223 D13 2.32802 -0.00027 -0.00062 -0.00348 -0.00410 2.32392 D14 0.00464 0.00014 0.00048 0.00191 0.00239 0.00703 D15 0.00018 -0.00044 0.00006 -0.00831 -0.00825 -0.00807 D16 -2.32320 -0.00003 0.00116 -0.00291 -0.00176 -2.32496 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.045462 0.001800 NO RMS Displacement 0.010897 0.001200 NO Predicted change in Energy=-2.486726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:39:35 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.018863 0.308321 0.018712 2 17 0 -1.009639 -2.024357 0.071695 3 17 0 -3.277679 0.055900 -0.018221 4 17 0 1.237952 0.070087 -0.074991 5 6 0 -1.011565 2.051819 0.743701 6 6 0 -1.035068 2.070890 -0.691282 7 17 0 0.413320 2.729915 -1.621043 8 17 0 -2.518834 2.718829 -1.572131 9 17 0 -2.468862 2.664706 1.692752 10 17 0 0.470897 2.674223 1.644328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.333299 0.000000 3 Cl 2.273176 3.078889 0.000000 4 Cl 2.271288 3.075692 4.516010 0.000000 5 C 1.888238 4.131199 3.114400 3.107707 0.000000 6 C 1.900264 4.165793 3.089093 3.090250 1.435302 7 Cl 3.256388 5.243403 4.831445 3.185118 2.842907 8 Cl 3.254419 5.241912 3.175164 4.834326 2.842506 9 Cl 3.233799 5.171506 3.222962 4.857720 1.843922 10 Cl 3.234115 5.171249 4.865337 3.213402 1.842881 6 7 8 9 10 6 C 0.000000 7 Cl 1.842985 0.000000 8 Cl 1.843171 2.932583 0.000000 9 Cl 2.844645 4.392319 3.265714 0.000000 10 Cl 2.843768 3.266353 4.391593 2.940174 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4841848 0.4154388 0.3394273 Leave Link 202 at Sat Feb 6 19:39:35 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1871.6832762950 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 19:39:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:39:36 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 19:39:36 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= -4783.17703751160 Leave Link 401 at Sat Feb 6 19:39:37 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00927676027 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00927676027 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.22D-04 MaxDP=6.52D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 7.84D-05 CP: 1.00D+00 E= -4783.00931827243 Delta-E= -0.000041512167 Rises=F Damp=T DIIS: error= 8.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.00931827243 IErMin= 2 ErrMin= 8.47D-04 ErrMax= 8.47D-04 EMaxC= 1.00D-01 BMatC= 5.07D-05 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: -0.806D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.799D+00 0.180D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=3.69D-03 DE=-4.15D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 1.91D+00 E= -4783.00908395151 Delta-E= 0.000234320923 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.00931827243 IErMin= 2 ErrMin= 8.47D-04 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 5.07D-05 IDIUse=3 WtCom= 1.39D-01 WtEn= 8.61D-01 Coeff-Com: -0.844D+00 0.169D+01 0.151D+00 Coeff-En: 0.000D+00 0.917D+00 0.829D-01 Coeff: -0.117D+00 0.103D+01 0.924D-01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=3.41D-03 DE= 2.34D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 2.06D+00 1.11D-01 E= -4783.00936546743 Delta-E= -0.000281515921 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.00936546743 IErMin= 4 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 5.07D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: -0.376D+00 0.739D+00 0.121D+00 0.516D+00 Coeff-En: 0.000D+00 0.000D+00 0.358D-01 0.964D+00 Coeff: -0.374D+00 0.736D+00 0.120D+00 0.518D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=3.05D-04 DE=-2.82D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.00D+00 2.12D+00 1.95D-01 6.56D-01 E= -4783.00937008415 Delta-E= -0.000004616722 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00937008415 IErMin= 5 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 7.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.949D-01 0.218D-01 0.182D+00 0.751D+00 Coeff: -0.497D-01 0.949D-01 0.218D-01 0.182D+00 0.751D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=1.16D-04 DE=-4.62D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.21D-06 CP: 1.00D+00 2.14D+00 1.95D-01 7.70D-01 9.89D-01 E= -4783.00937019114 Delta-E= -0.000000106989 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00937019114 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 9.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-01-0.109D+00-0.138D-01-0.711D-02 0.502D+00 0.574D+00 Coeff: 0.544D-01-0.109D+00-0.138D-01-0.711D-02 0.502D+00 0.574D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=5.29D-05 DE=-1.07D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 2.15D+00 1.95D-01 7.90D-01 1.16D+00 CP: 8.12D-01 E= -4783.00937025105 Delta-E= -0.000000059903 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00937025105 IErMin= 7 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 3.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-01-0.579D-01-0.793D-02-0.240D-01 0.148D+00 0.238D+00 Coeff-Com: 0.674D+00 Coeff: 0.292D-01-0.579D-01-0.793D-02-0.240D-01 0.148D+00 0.238D+00 Coeff: 0.674D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=1.78D-05 DE=-5.99D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 2.15D+00 1.97D-01 8.00D-01 1.21D+00 CP: 8.88D-01 1.21D+00 E= -4783.00937025763 Delta-E= -0.000000006583 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00937025763 IErMin= 8 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.113D-01 0.125D-02-0.691D-02-0.937D-01-0.772D-01 Coeff-Com: 0.353D+00 0.818D+00 Coeff: -0.557D-02 0.113D-01 0.125D-02-0.691D-02-0.937D-01-0.772D-01 Coeff: 0.353D+00 0.818D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=1.74D-05 DE=-6.58D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 2.15D+00 1.97D-01 8.05D-01 1.24D+00 CP: 9.61D-01 1.53D+00 1.30D+00 E= -4783.00937026075 Delta-E= -0.000000003116 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00937026075 IErMin= 9 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 6.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-02 0.149D-01 0.168D-02 0.268D-02-0.695D-01-0.803D-01 Coeff-Com: -0.121D-01 0.310D+00 0.840D+00 Coeff: -0.748D-02 0.149D-01 0.168D-02 0.268D-02-0.695D-01-0.803D-01 Coeff: -0.121D-01 0.310D+00 0.840D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=1.02D-05 DE=-3.12D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 2.15D+00 1.97D-01 8.08D-01 1.25D+00 CP: 9.96D-01 1.72D+00 1.60D+00 1.21D+00 E= -4783.00937026158 Delta-E= -0.000000000831 Rises=F Damp=F DIIS: error= 7.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00937026158 IErMin=10 ErrMin= 7.72D-07 ErrMax= 7.72D-07 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.556D-02 0.723D-03 0.386D-02-0.137D-01-0.256D-01 Coeff-Com: -0.110D+00-0.571D-01 0.485D+00 0.715D+00 Coeff: -0.281D-02 0.556D-02 0.723D-03 0.386D-02-0.137D-01-0.256D-01 Coeff: -0.110D+00-0.571D-01 0.485D+00 0.715D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=5.40D-06 DE=-8.31D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.65D-08 CP: 1.00D+00 2.15D+00 1.97D-01 8.09D-01 1.26D+00 CP: 1.01D+00 1.80D+00 1.78D+00 1.45D+00 1.03D+00 E= -4783.00937026176 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00937026176 IErMin=11 ErrMin= 5.50D-07 ErrMax= 5.50D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-03-0.179D-02-0.785D-04-0.466D-04 0.117D-01 0.928D-02 Coeff-Com: -0.188D-01-0.696D-01-0.473D-01 0.101D+00 0.101D+01 Coeff: 0.898D-03-0.179D-02-0.785D-04-0.466D-04 0.117D-01 0.928D-02 Coeff: -0.188D-01-0.696D-01-0.473D-01 0.101D+00 0.101D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=2.16D-06 DE=-1.86D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 2.15D+00 1.97D-01 8.08D-01 1.26D+00 CP: 1.01D+00 1.83D+00 1.84D+00 1.56D+00 1.23D+00 CP: 1.44D+00 E= -4783.00937026179 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00937026179 IErMin=12 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.780D-03-0.155D-02-0.160D-03-0.429D-03 0.706D-02 0.732D-02 Coeff-Com: 0.383D-02-0.251D-01-0.794D-01-0.344D-01 0.457D+00 0.665D+00 Coeff: 0.780D-03-0.155D-02-0.160D-03-0.429D-03 0.706D-02 0.732D-02 Coeff: 0.383D-02-0.251D-01-0.794D-01-0.344D-01 0.457D+00 0.665D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=5.14D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 2.15D+00 1.97D-01 8.08D-01 1.26D+00 CP: 1.02D+00 1.83D+00 1.85D+00 1.59D+00 1.29D+00 CP: 1.64D+00 1.07D+00 E= -4783.00937026181 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.79D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00937026181 IErMin=13 ErrMin= 7.79D-08 ErrMax= 7.79D-08 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.341D-03-0.881D-04-0.192D-03 0.222D-03 0.129D-02 Coeff-Com: 0.647D-02 0.818D-02-0.244D-01-0.413D-01-0.998D-01 0.324D+00 Coeff-Com: 0.825D+00 Coeff: 0.173D-03-0.341D-03-0.881D-04-0.192D-03 0.222D-03 0.129D-02 Coeff: 0.647D-02 0.818D-02-0.244D-01-0.413D-01-0.998D-01 0.324D+00 Coeff: 0.825D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=3.04D-07 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.60D-09 CP: 1.00D+00 2.15D+00 1.97D-01 8.08D-01 1.26D+00 CP: 1.02D+00 1.83D+00 1.85D+00 1.60D+00 1.33D+00 CP: 1.79D+00 1.37D+00 1.07D+00 E= -4783.00937026180 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4783.00937026181 IErMin=14 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 4.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-04 0.197D-03 0.393D-05-0.325D-04-0.142D-02-0.920D-03 Coeff-Com: 0.214D-02 0.998D-02 0.500D-02-0.132D-01-0.144D+00 0.199D-01 Coeff-Com: 0.378D+00 0.744D+00 Coeff: -0.983D-04 0.197D-03 0.393D-05-0.325D-04-0.142D-02-0.920D-03 Coeff: 0.214D-02 0.998D-02 0.500D-02-0.132D-01-0.144D+00 0.199D-01 Coeff: 0.378D+00 0.744D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=1.05D-07 DE= 7.28D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00937026 A.U. after 14 cycles Convg = 0.7904D-08 -V/T = 2.0035 KE= 4.766129962575D+03 PE=-1.514422305342D+04 EE= 3.723400444288D+03 Leave Link 502 at Sat Feb 6 19:40:15 2010, MaxMem= 33554432 cpu: 37.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:40:15 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:40:15 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:40:23 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92729100D+00 2.36423324D-01 7.87502661D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000159989 -0.000740656 -0.001493931 2 17 -0.000106769 0.000390862 0.000951519 3 17 0.000251166 -0.000163794 0.000054283 4 17 0.000115661 -0.000050348 -0.000250143 5 6 -0.000200930 0.000017377 0.000599878 6 6 -0.000168596 -0.000012995 0.000120926 7 17 0.000598904 0.000126057 -0.000166331 8 17 -0.000446333 0.000458435 -0.000263521 9 17 -0.000276800 -0.000149747 0.000137087 10 17 0.000393686 0.000124809 0.000310233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493931 RMS 0.000438039 Leave Link 716 at Sat Feb 6 19:40:23 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 0.002165342 RMS 0.000520943 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 = .52094D-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= -3.91D-05 DEPred=-2.49D-05 R= 1.57D+00 SS= 1.41D+00 RLast= 3.37D-02 DXNew= 2.4000D+00 1.0096D-01 Trust test= 1.57D+00 RLast= 3.37D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00380 0.01276 0.02129 0.04350 0.05051 Eigenvalues --- 0.06737 0.07092 0.07357 0.08829 0.10236 Eigenvalues --- 0.11071 0.11411 0.13418 0.14063 0.15161 Eigenvalues --- 0.24720 0.25568 0.27801 0.29382 0.29485 Eigenvalues --- 0.30647 0.33075 0.42453 0.869211000.00000 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 RFO step: Lambda=-3.60873456D-05. DIIS coeffs: 1.74278 -0.12795 -0.61483 Iteration 1 RMS(Cart)= 0.06234736 RMS(Int)= 0.00196188 Iteration 2 RMS(Cart)= 0.00216818 RMS(Int)= 0.00062610 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00062610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062610 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.40930 -0.00037 0.00267 0.00919 0.01185 4.42115 R2 4.29568 -0.00023 0.00322 0.00507 0.00828 4.30396 R3 4.29211 0.00013 -0.00498 -0.01431 -0.01930 4.27282 R4 3.56825 0.00011 -0.01127 -0.01382 -0.02507 3.54319 R5 3.59098 0.00053 -0.01296 0.02110 0.00816 3.59914 R6 2.71233 0.00053 -0.00378 -0.00304 -0.00689 2.70544 R7 3.48451 0.00024 -0.00299 -0.01364 -0.01663 3.46788 R8 3.48254 0.00051 -0.00124 -0.00973 -0.01097 3.47157 R9 3.48274 0.00060 -0.00260 -0.01148 -0.01408 3.46866 R10 3.48309 0.00064 -0.00159 -0.00700 -0.00858 3.47451 A1 1.46388 -0.00021 0.00490 0.00397 0.01105 1.47492 A2 1.46273 0.00001 -0.00199 0.00045 0.00019 1.46292 A3 2.72474 -0.00217 -0.00773 -0.03805 -0.04555 2.67918 A4 2.78135 0.00208 0.00611 0.03990 0.04577 2.82712 A5 1.68365 0.00020 0.00142 0.01102 0.01300 1.69664 A6 1.65936 0.00030 -0.00896 -0.02503 -0.03264 1.62672 A7 1.67986 0.00019 0.00645 0.02272 0.03016 1.71002 A8 1.66127 -0.00008 -0.00272 -0.00755 -0.00990 1.65137 A9 2.09609 -0.00006 0.00081 -0.01174 -0.01098 2.08511 A10 2.09739 -0.00019 0.00105 -0.01815 -0.01735 2.08005 A11 2.09119 0.00010 -0.00055 0.00519 0.00554 2.09672 A12 2.09126 -0.00009 0.00177 0.00405 0.00506 2.09632 A13 1.84623 0.00011 -0.00131 0.00720 0.00556 1.85180 A14 2.11001 -0.00014 0.00544 0.01120 0.01665 2.12666 A15 2.10771 0.00030 0.00415 0.01024 0.01422 2.12192 A16 2.09008 0.00002 0.00096 0.00159 0.00332 2.09340 A17 2.08937 -0.00003 -0.00038 -0.00165 -0.00265 2.08672 A18 1.83988 -0.00001 -0.00666 -0.00880 -0.01569 1.82420 D1 -1.17581 0.00021 -0.00228 0.03021 0.02692 -1.14890 D2 1.17118 0.00006 -0.00209 0.00184 -0.00109 1.17009 D3 0.38566 -0.00006 0.01269 0.06140 0.07378 0.45944 D4 2.73265 -0.00021 0.01288 0.03303 0.04577 2.77842 D5 -2.72593 -0.00013 -0.01174 -0.01977 -0.03120 -2.75713 D6 -0.37894 -0.00027 -0.01155 -0.04814 -0.05921 -0.43814 D7 -1.18200 -0.00005 0.00090 -0.02352 -0.02340 -1.20540 D8 1.18787 0.00017 0.00246 -0.00852 -0.00670 1.18116 D9 -2.68456 -0.00006 0.01105 0.03535 0.04664 -2.63792 D10 -0.31469 0.00016 0.01261 0.05036 0.06333 -0.25136 D11 0.32236 -0.00040 -0.01215 -0.04569 -0.05810 0.26426 D12 2.69223 -0.00018 -0.01059 -0.03069 -0.04141 2.65082 D13 2.32392 0.00030 -0.00648 0.00097 -0.00532 2.31859 D14 0.00703 0.00033 0.00440 0.01637 0.02087 0.02789 D15 -0.00807 0.00008 -0.00580 -0.02409 -0.02979 -0.03786 D16 -2.32496 0.00012 0.00509 -0.00869 -0.00360 -2.32855 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.271962 0.001800 NO RMS Displacement 0.062590 0.001200 NO Predicted change in Energy=-1.380581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:40:23 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 -1.010883 0.312048 0.038613 2 17 0 -1.002943 -2.020805 0.215611 3 17 0 -3.269307 0.072682 -0.133136 4 17 0 1.226179 0.059558 -0.171795 5 6 0 -1.011373 2.048590 0.745683 6 6 0 -1.035128 2.073416 -0.685564 7 17 0 0.392408 2.758741 -1.613823 8 17 0 -2.512440 2.735921 -1.556883 9 17 0 -2.464554 2.633733 1.701478 10 17 0 0.469699 2.646449 1.653335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.339571 0.000000 3 Cl 2.277559 3.104951 0.000000 4 Cl 2.261077 3.073594 4.495671 0.000000 5 C 1.874974 4.103782 3.126468 3.131238 0.000000 6 C 1.904584 4.192350 3.049536 3.071334 1.431659 7 Cl 3.268957 5.304517 4.776558 3.171784 2.835874 8 Cl 3.267330 5.295919 3.113317 4.801944 2.833273 9 Cl 3.204450 5.099886 3.251526 4.874120 1.835122 10 Cl 3.201387 5.100881 4.878107 3.255053 1.837074 6 7 8 9 10 6 C 0.000000 7 Cl 1.835536 0.000000 8 Cl 1.838630 2.905496 0.000000 9 Cl 2.838165 4.378251 3.260315 0.000000 10 Cl 2.839598 3.270001 4.382540 2.934675 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4863440 0.4154881 0.3414136 Leave Link 202 at Sat Feb 6 19:40:23 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1874.8692696010 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 19:40:23 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:24 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:24 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= -4783.17518632093 Leave Link 401 at Sat Feb 6 19:40:25 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00654339813 DIIS: error= 1.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00654339813 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 1.02D-02 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 6.24D-03 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.51D-02 MaxDP=2.31D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 1.01D+00 E= -4779.47505141165 Delta-E= 3.531491986484 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.94D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4783.00654339813 IErMin= 1 ErrMin= 1.02D-02 ErrMax= 3.94D-01 EMaxC= 1.00D+00 BMatC= 6.48D+00 BMatP= 6.24D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D+00 0.244D-02 Coeff: 0.998D+00 0.244D-02 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=4.03D-02 DE= 3.53D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 9.18D-04 CP: 1.00D+00 8.62D-03 E= -4783.00914484656 Delta-E= -3.534093434911 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.00914484656 IErMin= 3 ErrMin= 3.32D-03 ErrMax= 3.32D-03 EMaxC= 1.00D+00 BMatC= 5.03D-04 BMatP= 6.24D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-01 0.650D-02 0.964D+00 Coeff: 0.297D-01 0.650D-02 0.964D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=7.60D-03 DE=-3.53D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-04 CP: 1.00D+00 2.02D-02 1.03D+00 E= -4783.00874918683 Delta-E= 0.000395659730 Rises=F Damp=F DIIS: error= 4.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4783.00914484656 IErMin= 3 ErrMin= 3.32D-03 ErrMax= 4.00D-03 EMaxC= 1.00D+00 BMatC= 9.73D-04 BMatP= 5.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.142D-02 0.634D+00 0.372D+00 Coeff: -0.707D-02 0.142D-02 0.634D+00 0.372D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=8.25D-03 DE= 3.96D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 6.54D-05 CP: 1.00D+00 1.56D-02 1.07D+00 3.61D-01 E= -4783.00952886338 Delta-E= -0.000779676549 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00952886338 IErMin= 5 ErrMin= 5.10D-04 ErrMax= 5.10D-04 EMaxC= 1.00D+00 BMatC= 2.49D-05 BMatP= 5.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02-0.112D-03 0.313D+00 0.219D+00 0.472D+00 Coeff: -0.400D-02-0.112D-03 0.313D+00 0.219D+00 0.472D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=2.04D-03 DE=-7.80D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 1.49D-02 1.07D+00 4.47D-01 7.24D-01 E= -4783.00955188534 Delta-E= -0.000023021963 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00955188534 IErMin= 6 ErrMin= 1.48D-04 ErrMax= 1.48D-04 EMaxC= 1.00D+00 BMatC= 1.69D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02-0.211D-03 0.963D-01 0.579D-01 0.183D+00 0.664D+00 Coeff: -0.131D-02-0.211D-03 0.963D-01 0.579D-01 0.183D+00 0.664D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.30D-04 DE=-2.30D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.74D-06 CP: 1.00D+00 1.46D-02 1.08D+00 4.47D-01 8.30D-01 CP: 9.39D-01 E= -4783.00955356159 Delta-E= -0.000001676248 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00955356159 IErMin= 7 ErrMin= 8.23D-05 ErrMax= 8.23D-05 EMaxC= 1.00D+00 BMatC= 6.17D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.148D-04-0.375D-01-0.354D-01-0.304D-01 0.459D+00 Coeff-Com: 0.645D+00 Coeff: 0.120D-03-0.148D-04-0.375D-01-0.354D-01-0.304D-01 0.459D+00 Coeff: 0.645D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.91D-04 DE=-1.68D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.55D-06 CP: 1.00D+00 1.46D-02 1.08D+00 4.47D-01 8.64D-01 CP: 1.19D+00 9.52D-01 E= -4783.00955437400 Delta-E= -0.000000812415 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00955437400 IErMin= 8 ErrMin= 5.03D-05 ErrMax= 5.03D-05 EMaxC= 1.00D+00 BMatC= 1.23D-07 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03 0.112D-04-0.219D-01-0.133D-01-0.130D-02 0.149D+00 Coeff-Com: 0.201D+00 0.687D+00 Coeff: 0.111D-03 0.112D-04-0.219D-01-0.133D-01-0.130D-02 0.149D+00 Coeff: 0.201D+00 0.687D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=5.12D-05 DE=-8.12D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-06 CP: 1.00D+00 1.47D-02 1.08D+00 4.50D-01 8.77D-01 CP: 1.23D+00 9.75D-01 1.18D+00 E= -4783.00955448092 Delta-E= -0.000000106918 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00955448092 IErMin= 9 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D+00 BMatC= 7.83D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-04 0.513D-05-0.362D-02 0.172D-02 0.864D-02-0.379D-01 Coeff-Com: -0.599D-01 0.343D+00 0.748D+00 Coeff: 0.517D-04 0.513D-05-0.362D-02 0.172D-02 0.864D-02-0.379D-01 Coeff: -0.599D-01 0.343D+00 0.748D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=3.61D-05 DE=-1.07D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 8.18D-07 CP: 1.00D+00 1.47D-02 1.08D+00 4.52D-01 8.89D-01 CP: 1.24D+00 1.03D+00 1.50D+00 1.12D+00 E= -4783.00955450130 Delta-E= -0.000000020378 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00955450130 IErMin= 9 ErrMin= 6.22D-06 ErrMax= 1.02D-05 EMaxC= 1.00D+00 BMatC= 5.60D-09 BMatP= 7.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-05-0.865D-06 0.397D-02 0.269D-02-0.172D-02-0.484D-01 Coeff-Com: -0.475D-01-0.159D-01 0.269D+00 0.838D+00 Coeff: -0.836D-05-0.865D-06 0.397D-02 0.269D-02-0.172D-02-0.484D-01 Coeff: -0.475D-01-0.159D-01 0.269D+00 0.838D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.94D-05 DE=-2.04D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.25D+00 1.07D+00 1.65D+00 1.38D+00 1.11D+00 E= -4783.00955450901 Delta-E= -0.000000007713 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00955450901 IErMin=11 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D+00 BMatC= 3.16D-10 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04-0.577D-06 0.295D-02 0.130D-02-0.254D-02-0.219D-01 Coeff-Com: -0.174D-01-0.616D-01 0.219D-01 0.395D+00 0.683D+00 Coeff: -0.160D-04-0.577D-06 0.295D-02 0.130D-02-0.254D-02-0.219D-01 Coeff: -0.174D-01-0.616D-01 0.219D-01 0.395D+00 0.683D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.10D-07 MaxDP=6.46D-06 DE=-7.71D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.26D+00 1.08D+00 1.71D+00 1.46D+00 1.30D+00 CP: 9.57D-01 E= -4783.00955450991 Delta-E= -0.000000000902 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00955450991 IErMin=12 ErrMin= 9.30D-07 ErrMax= 9.30D-07 EMaxC= 1.00D+00 BMatC= 6.69D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-05-0.686D-08 0.285D-03 0.794D-04-0.140D-03 0.137D-02 Coeff-Com: 0.145D-02-0.216D-01-0.384D-01-0.236D-01 0.226D+00 0.855D+00 Coeff: -0.386D-05-0.686D-08 0.285D-03 0.794D-04-0.140D-03 0.137D-02 Coeff: 0.145D-02-0.216D-01-0.384D-01-0.236D-01 0.226D+00 0.855D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=3.87D-06 DE=-9.02D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.38D-08 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.26D+00 1.08D+00 1.73D+00 1.50D+00 1.37D+00 CP: 1.13D+00 1.14D+00 E= -4783.00955451011 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00955451011 IErMin=13 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D+00 BMatC= 1.22D-11 BMatP= 6.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-06 0.405D-07-0.363D-03-0.189D-03 0.397D-03 0.459D-02 Coeff-Com: 0.409D-02-0.241D-02-0.254D-01-0.758D-01 0.151D-01 0.459D+00 Coeff-Com: 0.621D+00 Coeff: 0.913D-06 0.405D-07-0.363D-03-0.189D-03 0.397D-03 0.459D-02 Coeff: 0.409D-02-0.241D-02-0.254D-01-0.758D-01 0.151D-01 0.459D+00 Coeff: 0.621D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.56D-06 DE=-1.93D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.48D-08 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.26D+00 1.08D+00 1.74D+00 1.51D+00 1.39D+00 CP: 1.18D+00 1.34D+00 1.10D+00 E= -4783.00955451014 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00955451014 IErMin=14 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D+00 BMatC= 1.86D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-05 0.170D-07-0.207D-03-0.911D-04 0.202D-03 0.106D-02 Coeff-Com: 0.106D-02 0.607D-02 0.256D-02-0.179D-01-0.622D-01-0.925D-01 Coeff-Com: 0.233D+00 0.929D+00 Coeff: 0.134D-05 0.170D-07-0.207D-03-0.911D-04 0.202D-03 0.106D-02 Coeff: 0.106D-02 0.607D-02 0.256D-02-0.179D-01-0.622D-01-0.925D-01 Coeff: 0.233D+00 0.929D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=1.31D-06 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.26D+00 1.08D+00 1.74D+00 1.51D+00 1.40D+00 CP: 1.22D+00 1.48D+00 1.46D+00 1.22D+00 E= -4783.00955451015 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.00955451015 IErMin=15 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D+00 BMatC= 5.34D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-06-0.878D-08 0.292D-04 0.449D-05-0.118D-03-0.673D-03 Coeff-Com: -0.546D-03 0.206D-02 0.524D-02 0.125D-01-0.152D-01-0.118D+00 Coeff-Com: -0.112D+00 0.197D+00 0.103D+01 Coeff: 0.159D-06-0.878D-08 0.292D-04 0.449D-05-0.118D-03-0.673D-03 Coeff: -0.546D-03 0.206D-02 0.524D-02 0.125D-01-0.152D-01-0.118D+00 Coeff: -0.112D+00 0.197D+00 0.103D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=7.48D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.13D-09 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.26D+00 1.08D+00 1.73D+00 1.51D+00 1.40D+00 CP: 1.24D+00 1.56D+00 1.65D+00 1.54D+00 1.35D+00 E= -4783.00955451018 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.00955451018 IErMin=16 ErrMin= 4.78D-08 ErrMax= 4.78D-08 EMaxC= 1.00D+00 BMatC= 1.92D-13 BMatP= 5.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-06-0.528D-08 0.573D-04 0.269D-04-0.769D-04-0.563D-03 Coeff-Com: -0.613D-03-0.225D-03 0.232D-02 0.101D-01 0.463D-02-0.411D-01 Coeff-Com: -0.104D+00-0.775D-01 0.480D+00 0.727D+00 Coeff: -0.195D-06-0.528D-08 0.573D-04 0.269D-04-0.769D-04-0.563D-03 Coeff: -0.613D-03-0.225D-03 0.232D-02 0.101D-01 0.463D-02-0.411D-01 Coeff: -0.104D+00-0.775D-01 0.480D+00 0.727D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.43D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.15D-09 CP: 1.00D+00 1.47D-02 1.08D+00 4.51D-01 8.91D-01 CP: 1.26D+00 1.08D+00 1.73D+00 1.51D+00 1.40D+00 CP: 1.24D+00 1.58D+00 1.72D+00 1.64D+00 1.56D+00 CP: 8.99D-01 E= -4783.00955451017 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.00955451018 IErMin=17 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D+00 BMatC= 1.45D-14 BMatP= 1.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-07-0.960D-10 0.183D-04 0.110D-04-0.936D-05-0.136D-03 Coeff-Com: -0.185D-03-0.307D-03 0.289D-03 0.237D-02 0.349D-02-0.303D-02 Coeff-Com: -0.270D-01-0.475D-01 0.659D-01 0.264D+00 0.742D+00 Coeff: -0.942D-07-0.960D-10 0.183D-04 0.110D-04-0.936D-05-0.136D-03 Coeff: -0.185D-03-0.307D-03 0.289D-03 0.237D-02 0.349D-02-0.303D-02 Coeff: -0.270D-01-0.475D-01 0.659D-01 0.264D+00 0.742D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=4.65D-08 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00955451 A.U. after 17 cycles Convg = 0.2511D-08 -V/T = 2.0035 KE= 4.766184934607D+03 PE=-1.515061771669D+04 EE= 3.726553957971D+03 Leave Link 502 at Sat Feb 6 19:41:11 2010, MaxMem= 33554432 cpu: 45.7 (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 19:41:11 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 19:41:11 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 19:41:19 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.93654349D+00 2.64136624D-01 6.81069097D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.003235694 -0.003610651 -0.005028729 2 17 -0.001080188 0.001723376 0.002707293 3 17 0.001578078 -0.002546939 0.000735187 4 17 0.001423623 0.000662141 -0.000601608 5 6 0.000749494 -0.001017499 0.002351363 6 6 -0.000742544 0.001226586 -0.000754227 7 17 0.004519174 0.000364290 -0.000502814 8 17 -0.003047924 0.001870786 -0.001181465 9 17 -0.002711733 0.000598971 0.001462464 10 17 0.002547714 0.000728940 0.000812536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005028729 RMS 0.002120408 Leave Link 716 at Sat Feb 6 19:41:19 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 0.006425671 RMS 0.002288474 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 = .22885D-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 13 DE= -1.84D-04 DEPred=-1.38D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.4000D+00 5.6727D-01 Trust test= 1.33D+00 RLast= 1.89D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.01191 0.02145 0.04443 0.05000 Eigenvalues --- 0.06817 0.06903 0.07234 0.08760 0.10055 Eigenvalues --- 0.10868 0.11400 0.13551 0.14117 0.15258 Eigenvalues --- 0.24699 0.25308 0.28436 0.29399 0.29483 Eigenvalues --- 0.30502 0.34241 0.42952 2.945301000.00000 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=-2.90961250D-04 EMin= 1.18239800D-03 Quartic linear search produced a step of 0.35677. Iteration 1 RMS(Cart)= 0.12128250 RMS(Int)= 0.00814186 Iteration 2 RMS(Cart)= 0.00869199 RMS(Int)= 0.00291354 Iteration 3 RMS(Cart)= 0.00007638 RMS(Int)= 0.00291313 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00291313 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00291313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42115 -0.00152 0.00423 0.02315 0.02738 4.44853 R2 4.30396 -0.00135 0.00295 0.00998 0.01294 4.31690 R3 4.27282 0.00139 -0.00688 -0.03013 -0.03702 4.23580 R4 3.54319 0.00140 -0.00894 -0.03815 -0.04708 3.49611 R5 3.59914 0.00301 0.00291 0.01916 0.02211 3.62125 R6 2.70544 0.00231 -0.00246 -0.00808 -0.01061 2.69483 R7 3.46788 0.00310 -0.00593 -0.02785 -0.03378 3.43410 R8 3.47157 0.00269 -0.00391 -0.02079 -0.02471 3.44686 R9 3.46866 0.00391 -0.00502 -0.02425 -0.02927 3.43939 R10 3.47451 0.00368 -0.00306 -0.01559 -0.01865 3.45586 A1 1.47492 -0.00334 0.00394 0.01468 0.02848 1.50341 A2 1.46292 0.00169 0.00007 0.00496 0.01102 1.47394 A3 2.67918 -0.00643 -0.01625 -0.08226 -0.09578 2.58341 A4 2.82712 0.00625 0.01633 0.08255 0.09609 2.92321 A5 1.69664 0.00362 0.00464 0.02652 0.03340 1.73004 A6 1.62672 0.00432 -0.01165 -0.04639 -0.05111 1.57562 A7 1.71002 -0.00105 0.01076 0.04874 0.06289 1.77291 A8 1.65137 -0.00168 -0.00353 -0.01221 -0.01507 1.63629 A9 2.08511 0.00094 -0.00392 -0.01986 -0.02392 2.06118 A10 2.08005 -0.00176 -0.00619 -0.03291 -0.04016 2.03989 A11 2.09672 0.00105 0.00198 0.00684 0.01394 2.11066 A12 2.09632 -0.00170 0.00181 0.00402 0.00129 2.09761 A13 1.85180 0.00074 0.00198 0.01639 0.01695 1.86875 A14 2.12666 -0.00227 0.00594 0.02300 0.02904 2.15570 A15 2.12192 0.00165 0.00507 0.01905 0.02329 2.14521 A16 2.09340 -0.00137 0.00119 0.00288 0.00753 2.10093 A17 2.08672 0.00049 -0.00095 -0.00616 -0.00981 2.07691 A18 1.82420 0.00129 -0.00560 -0.01704 -0.02344 1.80075 D1 -1.14890 0.00025 0.00960 0.04453 0.04822 -1.10068 D2 1.17009 0.00047 -0.00039 0.00483 -0.00069 1.16940 D3 0.45944 -0.00129 0.02632 0.11433 0.13948 0.59892 D4 2.77842 -0.00107 0.01633 0.07463 0.09057 2.86899 D5 -2.75713 -0.00007 -0.01113 -0.04703 -0.05662 -2.81375 D6 -0.43814 0.00015 -0.02112 -0.08673 -0.10553 -0.54367 D7 -1.20540 -0.00052 -0.00835 -0.05252 -0.06377 -1.26917 D8 1.18116 0.00103 -0.00239 -0.02025 -0.02506 1.15611 D9 -2.63792 -0.00071 0.01664 0.07400 0.09122 -2.54670 D10 -0.25136 0.00084 0.02259 0.10626 0.12993 -0.12143 D11 0.26426 -0.00167 -0.02073 -0.09310 -0.11496 0.14930 D12 2.65082 -0.00012 -0.01477 -0.06084 -0.07625 2.57458 D13 2.31859 0.00152 -0.00190 -0.00280 -0.00390 2.31470 D14 0.02789 0.00043 0.00745 0.03046 0.03841 0.06630 D15 -0.03786 0.00110 -0.01063 -0.04780 -0.05797 -0.09583 D16 -2.32855 0.00001 -0.00128 -0.01454 -0.01567 -2.34422 Item Value Threshold Converged? Maximum Force 0.006426 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.540689 0.001800 NO RMS Displacement 0.124114 0.001200 NO Predicted change in Energy=-2.626263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:19 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.997893 0.322800 0.071827 2 17 0 -0.993299 -1.991668 0.501731 3 17 0 -3.228478 0.082015 -0.358321 4 17 0 1.182602 0.027336 -0.355271 5 6 0 -1.013805 2.044569 0.748570 6 6 0 -1.034461 2.086462 -0.676708 7 17 0 0.356082 2.816889 -1.596188 8 17 0 -2.501752 2.776836 -1.522174 9 17 0 -2.457541 2.569227 1.719518 10 17 0 0.470205 2.585867 1.660536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.354060 0.000000 3 Cl 2.284406 3.167945 0.000000 4 Cl 2.241489 3.089559 4.411419 0.000000 5 C 1.850061 4.043830 3.159367 3.179921 0.000000 6 C 1.916285 4.245181 2.988793 3.042810 1.426043 7 Cl 3.291809 5.417039 4.675566 3.163008 2.823288 8 Cl 3.290095 5.395392 3.024028 4.742982 2.811846 9 Cl 3.145138 4.942548 3.331364 4.900674 1.817245 10 Cl 3.130620 4.943531 4.901562 3.334227 1.823999 6 7 8 9 10 6 C 0.000000 7 Cl 1.820048 0.000000 8 Cl 1.828762 2.859072 0.000000 9 Cl 2.828448 4.355653 3.248634 0.000000 10 Cl 2.824205 3.266902 4.358743 2.928387 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4912923 0.4137345 0.3465304 Leave Link 202 at Sat Feb 6 19:41:19 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1880.7211675795 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 19:41:19 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:20 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 19:41:20 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= -4783.17075878397 Leave Link 401 at Sat Feb 6 19:41:21 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.99840143159 DIIS: error= 1.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.99840143159 IErMin= 1 ErrMin= 1.32D-02 ErrMax= 1.32D-02 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.56D-02 MaxDP=2.28D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-02 CP: 1.01D+00 E= -4779.60734117905 Delta-E= 3.391060252541 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.77D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4782.99840143159 IErMin= 1 ErrMin= 1.32D-02 ErrMax= 3.77D-01 EMaxC= 1.00D+00 BMatC= 6.27D+00 BMatP= 2.44D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.993D+00 0.701D-02 Coeff: 0.993D+00 0.701D-02 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=2.36D-03 MaxDP=6.25D-02 DE= 3.39D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-03 CP: 1.00D+00 2.25D-02 E= -4783.00590753452 Delta-E= -3.398566355469 Rises=F Damp=F DIIS: error= 1.14D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.00590753452 IErMin= 3 ErrMin= 1.14D-02 ErrMax= 1.14D-02 EMaxC= 1.00D+00 BMatC= 5.49D-03 BMatP= 2.44D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-01 0.228D-01 0.917D+00 Coeff: 0.604D-01 0.228D-01 0.917D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=9.29D-04 MaxDP=1.46D-02 DE=-3.40D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.17D-04 CP: 1.00D+00 5.93D-02 9.91D-01 E= -4783.00513697099 Delta-E= 0.000770563531 Rises=F Damp=F DIIS: error= 1.14D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4783.00590753452 IErMin= 4 ErrMin= 1.14D-02 ErrMax= 1.14D-02 EMaxC= 1.00D+00 BMatC= 6.19D-03 BMatP= 5.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.373D-02 0.565D+00 0.437D+00 Coeff: -0.568D-02 0.373D-02 0.565D+00 0.437D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.78D-04 MaxDP=1.63D-02 DE= 7.71D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 1.00D+00 4.59D-02 1.05D+00 3.84D-01 E= -4783.00916497963 Delta-E= -0.004028008636 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00916497963 IErMin= 5 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D+00 BMatC= 2.94D-04 BMatP= 5.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02-0.456D-03 0.313D+00 0.285D+00 0.406D+00 Coeff: -0.371D-02-0.456D-03 0.313D+00 0.285D+00 0.406D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=6.47D-03 DE=-4.03D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.85D-05 CP: 1.00D+00 4.41D-02 1.05D+00 5.06D-01 5.64D-01 E= -4783.00943434892 Delta-E= -0.000269369290 Rises=F Damp=F DIIS: error= 7.19D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00943434892 IErMin= 6 ErrMin= 7.19D-04 ErrMax= 7.19D-04 EMaxC= 1.00D+00 BMatC= 2.35D-05 BMatP= 2.94D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02-0.435D-03 0.130D+00 0.907D-01 0.134D+00 0.647D+00 Coeff: -0.152D-02-0.435D-03 0.130D+00 0.907D-01 0.134D+00 0.647D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.16D-05 MaxDP=7.07D-04 DE=-2.69D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 4.31D-02 1.06D+00 4.96D-01 6.14D-01 CP: 9.60D-01 E= -4783.00944952398 Delta-E= -0.000015175066 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00944952398 IErMin= 7 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D+00 BMatC= 2.97D-06 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03-0.407D-04-0.118D-01-0.372D-01-0.559D-01 0.457D+00 Coeff-Com: 0.648D+00 Coeff: -0.166D-03-0.407D-04-0.118D-01-0.372D-01-0.559D-01 0.457D+00 Coeff: 0.648D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=5.33D-04 DE=-1.52D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 7.74D-06 CP: 1.00D+00 4.28D-02 1.06D+00 4.92D-01 6.16D-01 CP: 1.22D+00 9.05D-01 E= -4783.00945331617 Delta-E= -0.000003792190 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00945331617 IErMin= 8 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-04 0.275D-04-0.185D-01-0.163D-01-0.173D-01 0.123D+00 Coeff-Com: 0.192D+00 0.737D+00 Coeff: 0.830D-04 0.275D-04-0.185D-01-0.163D-01-0.173D-01 0.123D+00 Coeff: 0.192D+00 0.737D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.76D-06 MaxDP=1.05D-04 DE=-3.79D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.37D-06 CP: 1.00D+00 4.30D-02 1.06D+00 4.97D-01 6.27D-01 CP: 1.27D+00 9.33D-01 1.13D+00 E= -4783.00945412912 Delta-E= -0.000000812949 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00945412912 IErMin= 9 ErrMin= 2.82D-05 ErrMax= 2.82D-05 EMaxC= 1.00D+00 BMatC= 5.56D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04 0.159D-04-0.826D-02-0.296D-02 0.693D-03 0.369D-02 Coeff-Com: 0.110D-01 0.335D+00 0.661D+00 Coeff: 0.654D-04 0.159D-04-0.826D-02-0.296D-02 0.693D-03 0.369D-02 Coeff: 0.110D-01 0.335D+00 0.661D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=5.48D-05 DE=-8.13D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.33D-01 CP: 1.28D+00 9.67D-01 1.29D+00 1.12D+00 E= -4783.00945421347 Delta-E= -0.000000084345 Rises=F Damp=F DIIS: error= 8.63D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00945421347 IErMin=10 ErrMin= 8.63D-06 ErrMax= 8.63D-06 EMaxC= 1.00D+00 BMatC= 8.45D-09 BMatP= 5.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-05-0.362D-05 0.310D-02 0.382D-02 0.483D-02-0.391D-01 Coeff-Com: -0.516D-01-0.117D+00 0.279D+00 0.917D+00 Coeff: -0.580D-05-0.362D-05 0.310D-02 0.382D-02 0.483D-02-0.391D-01 Coeff: -0.516D-01-0.117D+00 0.279D+00 0.917D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.29D-05 DE=-8.43D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 7.29D-07 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 9.92D-01 1.45D+00 1.49D+00 1.21D+00 E= -4783.00945424112 Delta-E= -0.000000027652 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00945424112 IErMin=11 ErrMin= 6.61D-06 ErrMax= 6.61D-06 EMaxC= 1.00D+00 BMatC= 2.75D-09 BMatP= 8.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-04-0.315D-05 0.269D-02 0.194D-02 0.124D-02-0.182D-01 Coeff-Com: -0.227D-01-0.972D-01 0.289D-01 0.352D+00 0.751D+00 Coeff: -0.130D-04-0.315D-05 0.269D-02 0.194D-02 0.124D-02-0.182D-01 Coeff: -0.227D-01-0.972D-01 0.289D-01 0.352D+00 0.751D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.85D-05 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.15D-07 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 1.00D+00 1.50D+00 1.61D+00 1.41D+00 CP: 1.14D+00 E= -4783.00945424632 Delta-E= -0.000000005205 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00945424632 IErMin=12 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D+00 BMatC= 1.71D-10 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-05-0.420D-06 0.359D-03-0.688D-04-0.620D-03 0.205D-02 Coeff-Com: 0.303D-02-0.126D-01-0.498D-01-0.798D-01 0.286D+00 0.851D+00 Coeff: -0.363D-05-0.420D-06 0.359D-03-0.688D-04-0.620D-03 0.205D-02 Coeff: 0.303D-02-0.126D-01-0.498D-01-0.798D-01 0.286D+00 0.851D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.20D-05 DE=-5.21D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 1.00D+00 1.52D+00 1.67D+00 1.50D+00 CP: 1.41D+00 1.15D+00 E= -4783.00945424730 Delta-E= -0.000000000974 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00945424730 IErMin=13 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D+00 BMatC= 1.08D-10 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-06 0.403D-06-0.384D-03-0.403D-03-0.439D-03 0.486D-02 Coeff-Com: 0.619D-02 0.132D-01-0.330D-01-0.113D+00-0.920D-02 0.450D+00 Coeff-Com: 0.682D+00 Coeff: 0.960D-06 0.403D-06-0.384D-03-0.403D-03-0.439D-03 0.486D-02 Coeff: 0.619D-02 0.132D-01-0.330D-01-0.113D+00-0.920D-02 0.450D+00 Coeff: 0.682D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.27D-06 DE=-9.74D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.87D-08 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 1.00D+00 1.53D+00 1.69D+00 1.53D+00 CP: 1.51D+00 1.43D+00 1.19D+00 E= -4783.00945424758 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00945424758 IErMin=14 ErrMin= 4.43D-07 ErrMax= 4.43D-07 EMaxC= 1.00D+00 BMatC= 1.01D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05 0.265D-06-0.239D-03-0.134D-03 0.309D-04 0.131D-02 Coeff-Com: 0.169D-02 0.870D-02-0.150D-02-0.225D-01-0.785D-01-0.182D-01 Coeff-Com: 0.284D+00 0.825D+00 Coeff: 0.113D-05 0.265D-06-0.239D-03-0.134D-03 0.309D-04 0.131D-02 Coeff: 0.169D-02 0.870D-02-0.150D-02-0.225D-01-0.785D-01-0.182D-01 Coeff: 0.284D+00 0.825D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=2.90D-06 DE=-2.80D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.67D-08 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 1.00D+00 1.53D+00 1.69D+00 1.54D+00 CP: 1.56D+00 1.59D+00 1.52D+00 1.10D+00 E= -4783.00945424765 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.00945424765 IErMin=15 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D+00 BMatC= 6.07D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-06 0.115D-08-0.164D-04 0.160D-04 0.591D-04-0.677D-03 Coeff-Com: -0.770D-03 0.797D-03 0.817D-02 0.221D-01-0.310D-01-0.144D+00 Coeff-Com: -0.105D+00 0.365D+00 0.885D+00 Coeff: 0.428D-06 0.115D-08-0.164D-04 0.160D-04 0.591D-04-0.677D-03 Coeff: -0.770D-03 0.797D-03 0.817D-02 0.221D-01-0.310D-01-0.144D+00 Coeff: -0.105D+00 0.365D+00 0.885D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.81D-08 MaxDP=1.80D-06 DE=-7.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 1.00D+00 1.53D+00 1.69D+00 1.55D+00 CP: 1.59D+00 1.68D+00 1.73D+00 1.43D+00 1.23D+00 E= -4783.00945424771 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.00945424771 IErMin=16 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D+00 BMatC= 5.08D-13 BMatP= 6.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-07-0.439D-07 0.364D-04 0.314D-04 0.170D-04-0.376D-03 Coeff-Com: -0.579D-03-0.135D-02 0.233D-02 0.974D-02 0.631D-02-0.356D-01 Coeff-Com: -0.779D-01-0.270D-01 0.183D+00 0.941D+00 Coeff: -0.610D-07-0.439D-07 0.364D-04 0.314D-04 0.170D-04-0.376D-03 Coeff: -0.579D-03-0.135D-02 0.233D-02 0.974D-02 0.631D-02-0.356D-01 Coeff: -0.779D-01-0.270D-01 0.183D+00 0.941D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.85D-08 MaxDP=5.43D-07 DE=-6.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.23D-09 CP: 1.00D+00 4.31D-02 1.06D+00 4.99D-01 6.35D-01 CP: 1.29D+00 1.00D+00 1.53D+00 1.69D+00 1.55D+00 CP: 1.60D+00 1.71D+00 1.80D+00 1.53D+00 1.42D+00 CP: 1.09D+00 E= -4783.00945424767 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 7.19D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.00945424771 IErMin=17 ErrMin= 7.19D-09 ErrMax= 7.19D-09 EMaxC= 1.00D+00 BMatC= 3.67D-14 BMatP= 5.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-07-0.144D-07 0.157D-04 0.113D-04 0.194D-05-0.884D-04 Coeff-Com: -0.159D-03-0.583D-03 0.176D-03 0.194D-02 0.515D-02-0.202D-02 Coeff-Com: -0.222D-01-0.392D-01-0.303D-02 0.383D+00 0.677D+00 Coeff: -0.682D-07-0.144D-07 0.157D-04 0.113D-04 0.194D-05-0.884D-04 Coeff: -0.159D-03-0.583D-03 0.176D-03 0.194D-02 0.515D-02-0.202D-02 Coeff: -0.222D-01-0.392D-01-0.303D-02 0.383D+00 0.677D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=6.02D-08 DE= 4.55D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00945425 A.U. after 17 cycles Convg = 0.4507D-08 -V/T = 2.0035 KE= 4.766290884042D+03 PE=-1.516232975905D+04 EE= 3.732308253177D+03 Leave Link 502 at Sat Feb 6 19:42:08 2010, MaxMem= 33554432 cpu: 46.4 (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 19:42:08 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:42:08 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 19:42:16 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.95220612D+00 3.49909079D-01 1.72541843D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.009101249 -0.010080524 -0.014812082 2 17 -0.002352877 0.005514240 0.004894095 3 17 0.003972850 -0.007179751 0.004000602 4 17 0.003557681 0.001240506 -0.000545041 5 6 0.003374698 -0.003120154 0.004358317 6 6 -0.002699699 0.003073789 -0.000381316 7 17 0.012558810 0.000821198 -0.001488905 8 17 -0.008644970 0.004884928 -0.003054188 9 17 -0.007625896 0.002148071 0.003956910 10 17 0.006960651 0.002697696 0.003071608 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812082 RMS 0.005861465 Leave Link 716 at Sat Feb 6 19:42:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013547188 RMS 0.005831095 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 = .58311D-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 13 DE= 1.00D-04 DEPred=-2.63D-04 R=-3.82D-01 Trust test=-3.82D-01 RLast= 3.72D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.48264. Iteration 1 RMS(Cart)= 0.05940394 RMS(Int)= 0.00193311 Iteration 2 RMS(Cart)= 0.00194655 RMS(Int)= 0.00065303 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00065302 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00065302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44853 -0.00453 -0.01321 0.00000 -0.01321 4.43531 R2 4.31690 -0.00388 -0.00625 0.00000 -0.00625 4.31066 R3 4.23580 0.00340 0.01787 0.00000 0.01787 4.25367 R4 3.49611 0.00514 0.02272 0.00000 0.02272 3.51882 R5 3.62125 0.00706 -0.01067 0.00000 -0.01069 3.61057 R6 2.69483 0.00472 0.00512 0.00000 0.00515 2.69998 R7 3.43410 0.00880 0.01630 0.00000 0.01630 3.45040 R8 3.44686 0.00800 0.01193 0.00000 0.01193 3.45878 R9 3.43939 0.01068 0.01413 0.00000 0.01413 3.45352 R10 3.45586 0.01019 0.00900 0.00000 0.00900 3.46486 A1 1.50341 -0.00862 -0.01375 0.00000 -0.01600 1.48741 A2 1.47394 0.00435 -0.00532 0.00000 -0.00665 1.46729 A3 2.58341 -0.01346 0.04623 0.00000 0.04578 2.62919 A4 2.92321 0.01355 -0.04638 0.00000 -0.04594 2.87726 A5 1.73004 0.00995 -0.01612 0.00000 -0.01660 1.71344 A6 1.57562 0.01291 0.02467 0.00000 0.02310 1.59872 A7 1.77291 -0.00250 -0.03035 0.00000 -0.03114 1.74177 A8 1.63629 -0.00284 0.00727 0.00000 0.00709 1.64339 A9 2.06118 0.00301 0.01155 0.00000 0.01159 2.07277 A10 2.03989 -0.00374 0.01938 0.00000 0.01963 2.05952 A11 2.11066 0.00263 -0.00673 0.00000 -0.00787 2.10279 A12 2.09761 -0.00408 -0.00062 0.00000 0.00040 2.09800 A13 1.86875 0.00115 -0.00818 0.00000 -0.00786 1.86089 A14 2.15570 -0.00672 -0.01402 0.00000 -0.01404 2.14166 A15 2.14521 0.00367 -0.01124 0.00000 -0.01104 2.13416 A16 2.10093 -0.00383 -0.00363 0.00000 -0.00446 2.09647 A17 2.07691 0.00081 0.00474 0.00000 0.00539 2.08230 A18 1.80075 0.00424 0.01131 0.00000 0.01149 1.81225 D1 -1.10068 -0.00028 -0.02327 0.00000 -0.02202 -1.12270 D2 1.16940 0.00068 0.00034 0.00000 0.00141 1.17081 D3 0.59892 -0.00557 -0.06732 0.00000 -0.06704 0.53187 D4 2.86899 -0.00461 -0.04371 0.00000 -0.04361 2.82538 D5 -2.81375 0.00129 0.02733 0.00000 0.02704 -2.78671 D6 -0.54367 0.00225 0.05093 0.00000 0.05047 -0.49321 D7 -1.26917 -0.00161 0.03078 0.00000 0.03157 -1.23760 D8 1.15611 0.00207 0.01209 0.00000 0.01278 1.16888 D9 -2.54670 -0.00252 -0.04403 0.00000 -0.04423 -2.59093 D10 -0.12143 0.00116 -0.06271 0.00000 -0.06302 -0.18445 D11 0.14930 -0.00274 0.05548 0.00000 0.05571 0.20501 D12 2.57458 0.00093 0.03680 0.00000 0.03691 2.61149 D13 2.31470 0.00389 0.00188 0.00000 0.00170 2.31639 D14 0.06630 0.00042 -0.01854 0.00000 -0.01866 0.04764 D15 -0.09583 0.00392 0.02798 0.00000 0.02788 -0.06795 D16 -2.34422 0.00046 0.00756 0.00000 0.00752 -2.33670 Item Value Threshold Converged? Maximum Force 0.013547 0.000450 NO RMS Force 0.005831 0.000300 NO Maximum Displacement 0.258803 0.001800 NO RMS Displacement 0.059737 0.001200 NO Predicted change in Energy=-2.627400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.003656 0.317385 0.055876 2 17 0 -0.998449 -2.009260 0.364778 3 17 0 -3.251542 0.079965 -0.250820 4 17 0 1.207218 0.044814 -0.267365 5 6 0 -1.011973 2.046336 0.747256 6 6 0 -1.035162 2.079950 -0.680928 7 17 0 0.373155 2.789512 -1.604512 8 17 0 -2.507592 2.756377 -1.538955 9 17 0 -2.460838 2.600413 1.710377 10 17 0 0.470498 2.614842 1.657812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.347067 0.000000 3 Cl 2.281101 3.133728 0.000000 4 Cl 2.250943 3.079577 4.458930 0.000000 5 C 1.862081 4.073614 3.142999 3.156002 0.000000 6 C 1.910630 4.220958 3.016169 3.056317 1.428768 7 Cl 3.280840 5.365409 4.723617 3.164963 2.828729 8 Cl 3.279327 5.349112 3.062014 4.771721 2.822728 9 Cl 3.173794 5.019791 3.290010 4.888474 1.825873 10 Cl 3.165066 5.021162 4.891019 3.294557 1.830310 6 7 8 9 10 6 C 0.000000 7 Cl 1.827524 0.000000 8 Cl 1.833525 2.881683 0.000000 9 Cl 2.832274 4.365291 3.253409 0.000000 10 Cl 2.832459 3.268447 4.371312 2.931843 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4888351 0.4149609 0.3438030 Leave Link 202 at Sat Feb 6 19:42:16 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1877.9758939860 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 19:42:16 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:17 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:17 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.17298138245 Leave Link 401 at Sat Feb 6 19:42:18 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00717151589 DIIS: error= 7.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00717151589 IErMin= 1 ErrMin= 7.00D-03 ErrMax= 7.00D-03 EMaxC= 1.00D-01 BMatC= 5.53D-03 BMatP= 5.53D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.13D-03 MaxDP=2.90D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.98D-04 CP: 9.99D-01 E= -4783.00828375960 Delta-E= -0.001112243712 Rises=F Damp=T DIIS: error= 3.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.00828375960 IErMin= 2 ErrMin= 3.52D-03 ErrMax= 3.52D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 5.53D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: -0.801D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.773D+00 0.177D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.32D-04 MaxDP=1.88D-02 DE=-1.11D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.60D-04 CP: 1.00D+00 1.87D+00 E= -4783.00064247792 Delta-E= 0.007641281680 Rises=F Damp=F DIIS: error= 2.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.00828375960 IErMin= 2 ErrMin= 3.52D-03 ErrMax= 2.11D-02 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 1.49D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.928D+00 0.720D-01 Coeff: 0.000D+00 0.928D+00 0.720D-01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.92D-04 MaxDP=1.78D-02 DE= 7.64D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-05 CP: 9.99D-01 2.04D+00 1.47D-01 E= -4783.00965824822 Delta-E= -0.009015770302 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.00965824822 IErMin= 4 ErrMin= 7.95D-04 ErrMax= 7.95D-04 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 Coeff-Com: -0.235D+00 0.458D+00 0.655D-01 0.711D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D+00 0.454D+00 0.650D-01 0.713D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=1.09D-03 DE=-9.02D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 9.99D-01 2.13D+00 1.89D-01 9.56D-01 E= -4783.00969193229 Delta-E= -0.000033684069 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.00969193229 IErMin= 5 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 2.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.201D-01 0.357D-01 0.739D-02 0.279D+00 0.698D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D-01 0.356D-01 0.738D-02 0.279D+00 0.698D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=7.31D-04 DE=-3.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 9.99D-01 2.14D+00 1.87D-01 1.09D+00 9.29D-01 E= -4783.00969440974 Delta-E= -0.000002477449 Rises=F Damp=F DIIS: error= 6.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.00969440974 IErMin= 6 ErrMin= 6.36D-05 ErrMax= 6.36D-05 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-01-0.938D-01-0.119D-01-0.605D-02 0.507D+00 0.558D+00 Coeff: 0.469D-01-0.938D-01-0.119D-01-0.605D-02 0.507D+00 0.558D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=4.27D-04 DE=-2.48D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.14D-06 CP: 9.99D-01 2.15D+00 1.88D-01 1.11D+00 1.13D+00 CP: 7.30D-01 E= -4783.00969620344 Delta-E= -0.000001793701 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.00969620344 IErMin= 7 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 7.59D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-01-0.519D-01-0.636D-02-0.302D-01 0.197D+00 0.276D+00 Coeff-Com: 0.590D+00 Coeff: 0.262D-01-0.519D-01-0.636D-02-0.302D-01 0.197D+00 0.276D+00 Coeff: 0.590D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=8.76D-05 DE=-1.79D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 9.99D-01 2.15D+00 1.89D-01 1.13D+00 1.16D+00 CP: 7.70D-01 1.03D+00 E= -4783.00969631935 Delta-E= -0.000000115907 Rises=F Damp=F DIIS: error= 6.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.00969631935 IErMin= 8 ErrMin= 6.93D-06 ErrMax= 6.93D-06 EMaxC= 1.00D-01 BMatC= 8.84D-09 BMatP= 7.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.206D-03 0.172D-03-0.813D-02-0.260D-01-0.609D-02 Coeff-Com: 0.251D+00 0.789D+00 Coeff: 0.161D-03-0.206D-03 0.172D-03-0.813D-02-0.260D-01-0.609D-02 Coeff: 0.251D+00 0.789D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=3.51D-05 DE=-1.16D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 9.99D-01 2.15D+00 1.89D-01 1.13D+00 1.18D+00 CP: 8.05D-01 1.23D+00 1.18D+00 E= -4783.00969634763 Delta-E= -0.000000028287 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.00969634763 IErMin= 9 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 8.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-02 0.100D-01 0.118D-02 0.176D-02-0.540D-01-0.587D-01 Coeff-Com: 0.462D-02 0.363D+00 0.737D+00 Coeff: -0.503D-02 0.100D-01 0.118D-02 0.176D-02-0.540D-01-0.587D-01 Coeff: 0.462D-02 0.363D+00 0.737D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.99D-05 DE=-2.83D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.99D-07 CP: 9.99D-01 2.15D+00 1.89D-01 1.13D+00 1.19D+00 CP: 8.16D-01 1.35D+00 1.42D+00 1.15D+00 E= -4783.00969635609 Delta-E= -0.000000008456 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.00969635609 IErMin=10 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-02 0.475D-02 0.520D-03 0.327D-02-0.189D-01-0.251D-01 Coeff-Com: -0.614D-01-0.391D-01 0.330D+00 0.808D+00 Coeff: -0.240D-02 0.475D-02 0.520D-03 0.327D-02-0.189D-01-0.251D-01 Coeff: -0.614D-01-0.391D-01 0.330D+00 0.808D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=1.38D-05 DE=-8.46D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 9.99D-01 2.15D+00 1.89D-01 1.14D+00 1.19D+00 CP: 8.25D-01 1.41D+00 1.56D+00 1.39D+00 1.10D+00 E= -4783.00969635824 Delta-E= -0.000000002155 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.00969635824 IErMin=11 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 6.14D-11 BMatP= 4.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.597D-03-0.454D-04 0.767D-03 0.481D-02 0.321D-02 Coeff-Com: -0.181D-01-0.808D-01-0.370D-01 0.203D+00 0.924D+00 Coeff: 0.295D-03-0.597D-03-0.454D-04 0.767D-03 0.481D-02 0.321D-02 Coeff: -0.181D-01-0.808D-01-0.370D-01 0.203D+00 0.924D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.59D-07 MaxDP=7.47D-06 DE=-2.15D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 9.09D-08 CP: 9.99D-01 2.15D+00 1.89D-01 1.14D+00 1.19D+00 CP: 8.26D-01 1.43D+00 1.61D+00 1.49D+00 1.30D+00 CP: 1.37D+00 E= -4783.00969635856 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.00969635856 IErMin=12 ErrMin= 5.08D-07 ErrMax= 5.08D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.958D-03-0.109D-03-0.141D-03 0.481D-02 0.465D-02 Coeff-Com: 0.252D-02-0.255D-01-0.616D-01-0.390D-01 0.366D+00 0.748D+00 Coeff: 0.480D-03-0.958D-03-0.109D-03-0.141D-03 0.481D-02 0.465D-02 Coeff: 0.252D-02-0.255D-01-0.616D-01-0.390D-01 0.366D+00 0.748D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.76D-06 DE=-3.22D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.75D-08 CP: 9.99D-01 2.15D+00 1.89D-01 1.14D+00 1.19D+00 CP: 8.26D-01 1.43D+00 1.63D+00 1.52D+00 1.37D+00 CP: 1.63D+00 1.16D+00 E= -4783.00969635863 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.00969635863 IErMin=13 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.494D-03-0.665D-04-0.342D-03 0.197D-02 0.236D-02 Coeff-Com: 0.642D-02 0.495D-02-0.296D-01-0.750D-01-0.340D-01 0.438D+00 Coeff-Com: 0.685D+00 Coeff: 0.249D-03-0.494D-03-0.665D-04-0.342D-03 0.197D-02 0.236D-02 Coeff: 0.642D-02 0.495D-02-0.296D-01-0.750D-01-0.340D-01 0.438D+00 Coeff: 0.685D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=1.61D-06 DE=-6.18D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 9.99D-01 2.15D+00 1.89D-01 1.14D+00 1.19D+00 CP: 8.26D-01 1.43D+00 1.63D+00 1.53D+00 1.40D+00 CP: 1.79D+00 1.48D+00 1.08D+00 E= -4783.00969635867 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.00969635867 IErMin=14 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-04 0.199D-03 0.237D-04-0.819D-04-0.107D-02-0.759D-03 Coeff-Com: 0.604D-03 0.984D-02 0.115D-01-0.431D-02-0.133D+00-0.112D+00 Coeff-Com: 0.170D+00 0.106D+01 Coeff: -0.994D-04 0.199D-03 0.237D-04-0.819D-04-0.107D-02-0.759D-03 Coeff: 0.604D-03 0.984D-02 0.115D-01-0.431D-02-0.133D+00-0.112D+00 Coeff: 0.170D+00 0.106D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=1.13D-06 DE=-4.18D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 9.99D-01 2.15D+00 1.89D-01 1.14D+00 1.19D+00 CP: 8.26D-01 1.43D+00 1.63D+00 1.54D+00 1.42D+00 CP: 1.90D+00 1.70D+00 1.44D+00 1.27D+00 E= -4783.00969635868 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.00969635868 IErMin=15 ErrMin= 3.05D-08 ErrMax= 3.05D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-04 0.140D-03 0.182D-04 0.187D-04-0.666D-03-0.599D-03 Coeff-Com: -0.778D-03 0.306D-02 0.861D-02 0.907D-02-0.484D-01-0.106D+00 Coeff-Com: -0.408D-01 0.436D+00 0.741D+00 Coeff: -0.703D-04 0.140D-03 0.182D-04 0.187D-04-0.666D-03-0.599D-03 Coeff: -0.778D-03 0.306D-02 0.861D-02 0.907D-02-0.484D-01-0.106D+00 Coeff: -0.408D-01 0.436D+00 0.741D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.76D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.42D-09 CP: 9.99D-01 2.15D+00 1.89D-01 1.14D+00 1.19D+00 CP: 8.26D-01 1.43D+00 1.63D+00 1.54D+00 1.43D+00 CP: 1.93D+00 1.76D+00 1.52D+00 1.46D+00 9.69D-01 E= -4783.00969635868 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 8.42D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.00969635868 IErMin=16 ErrMin= 8.42D-09 ErrMax= 8.42D-09 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-05 0.803D-05 0.138D-05 0.216D-04-0.287D-04-0.680D-04 Coeff-Com: -0.285D-03-0.436D-03 0.735D-03 0.292D-02 0.629D-02-0.159D-01 Coeff-Com: -0.447D-01-0.282D-01 0.286D+00 0.794D+00 Coeff: -0.410D-05 0.803D-05 0.138D-05 0.216D-04-0.287D-04-0.680D-04 Coeff: -0.285D-03-0.436D-03 0.735D-03 0.292D-02 0.629D-02-0.159D-01 Coeff: -0.447D-01-0.282D-01 0.286D+00 0.794D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=6.36D-08 DE= 4.55D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.00969636 A.U. after 16 cycles Convg = 0.4144D-08 -V/T = 2.0035 KE= 4.766239803923D+03 PE=-1.515684305148D+04 EE= 3.729617657216D+03 Leave Link 502 at Sat Feb 6 19:43:02 2010, MaxMem= 33554432 cpu: 43.5 (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 19:43:02 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:43:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:43:10 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.94454766D+00 3.06085399D-01 1.23255760D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.006276419 -0.006820972 -0.009463164 2 17 -0.001747772 0.003546127 0.004090049 3 17 0.002885309 -0.004901712 0.002056562 4 17 0.002442331 0.001032964 -0.000818093 5 6 0.001923888 -0.002190558 0.003324798 6 6 -0.001571278 0.002100520 -0.000660115 7 17 0.008513234 0.000643273 -0.001052051 8 17 -0.005727799 0.003486327 -0.002214916 9 17 -0.005149315 0.001380524 0.002838356 10 17 0.004707821 0.001723509 0.001898575 ------------------------------------------------------------------- Cartesian Forces: Max 0.009463164 RMS 0.003949946 Leave Link 716 at Sat Feb 6 19:43:10 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 0.010367751 RMS 0.004100387 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 = .41004D-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 13 15 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01105 0.02161 0.04328 0.04984 Eigenvalues --- 0.06586 0.06747 0.07608 0.09176 0.10398 Eigenvalues --- 0.11110 0.11406 0.13702 0.14239 0.14895 Eigenvalues --- 0.24935 0.25234 0.29204 0.29446 0.29497 Eigenvalues --- 0.30460 0.34985 0.44151 3.118021000.00000 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=-3.70975583D-04 EMin= 4.31234452D-03 Quartic linear search produced a step of -0.00629. Iteration 1 RMS(Cart)= 0.04634873 RMS(Int)= 0.00154695 Iteration 2 RMS(Cart)= 0.00149508 RMS(Int)= 0.00057293 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00057291 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43531 -0.00298 -0.00009 0.01116 0.01107 4.44639 R2 4.31066 -0.00261 -0.00004 0.00073 0.00068 4.31134 R3 4.25367 0.00239 0.00012 -0.01660 -0.01648 4.23718 R4 3.51882 0.00309 0.00015 -0.01093 -0.01080 3.50802 R5 3.61057 0.00521 -0.00007 0.00396 0.00391 3.61447 R6 2.69998 0.00369 0.00003 -0.00055 -0.00051 2.69947 R7 3.45040 0.00600 0.00011 -0.01374 -0.01363 3.43677 R8 3.45878 0.00529 0.00008 -0.00984 -0.00976 3.44903 R9 3.45352 0.00735 0.00010 -0.01181 -0.01172 3.44180 R10 3.46486 0.00692 0.00006 -0.00726 -0.00720 3.45766 A1 1.48741 -0.00610 -0.00008 0.00669 0.00824 1.49564 A2 1.46729 0.00313 -0.00003 0.00325 0.00381 1.47111 A3 2.62919 -0.01037 0.00031 -0.04894 -0.04816 2.58103 A4 2.87726 0.01026 -0.00032 0.04805 0.04722 2.92448 A5 1.71344 0.00688 -0.00011 0.01322 0.01342 1.72686 A6 1.59872 0.00857 0.00018 -0.01360 -0.01216 1.58655 A7 1.74177 -0.00175 -0.00020 0.02449 0.02480 1.76657 A8 1.64339 -0.00255 0.00005 0.00077 0.00055 1.64394 A9 2.07277 0.00200 0.00008 -0.01074 -0.01062 2.06215 A10 2.05952 -0.00285 0.00013 -0.01758 -0.01762 2.04190 A11 2.10279 0.00198 -0.00004 0.00516 0.00631 2.10910 A12 2.09800 -0.00300 -0.00001 0.00201 0.00080 2.09880 A13 1.86089 0.00092 -0.00006 0.01021 0.00990 1.87079 A14 2.14166 -0.00443 -0.00009 0.00772 0.00772 2.14938 A15 2.13416 0.00286 -0.00008 0.00675 0.00652 2.14068 A16 2.09647 -0.00255 -0.00002 0.00252 0.00328 2.09975 A17 2.08230 0.00075 0.00003 -0.00616 -0.00685 2.07544 A18 1.81225 0.00255 0.00008 -0.00526 -0.00526 1.80699 D1 -1.12270 0.00017 -0.00016 0.01994 0.01839 -1.10431 D2 1.17081 0.00064 0.00000 0.00287 0.00157 1.17238 D3 0.53187 -0.00308 -0.00046 0.04310 0.04252 0.57439 D4 2.82538 -0.00261 -0.00030 0.02602 0.02570 2.85108 D5 -2.78671 0.00037 0.00019 -0.01428 -0.01381 -2.80052 D6 -0.49321 0.00085 0.00035 -0.03136 -0.03063 -0.52383 D7 -1.23760 -0.00098 0.00020 -0.03168 -0.03215 -1.26975 D8 1.16888 0.00165 0.00008 -0.01846 -0.01902 1.14987 D9 -2.59093 -0.00143 -0.00030 0.03143 0.03123 -2.55969 D10 -0.18445 0.00120 -0.00042 0.04466 0.04437 -0.14008 D11 0.20501 -0.00255 0.00037 -0.03565 -0.03542 0.16959 D12 2.61149 0.00008 0.00025 -0.02243 -0.02229 2.58920 D13 2.31639 0.00266 0.00001 0.00486 0.00505 2.32144 D14 0.04764 0.00055 -0.00012 0.01819 0.01822 0.06587 D15 -0.06795 0.00245 0.00019 -0.02480 -0.02453 -0.09248 D16 -2.33670 0.00034 0.00005 -0.01147 -0.01135 -2.34805 Item Value Threshold Converged? Maximum Force 0.010368 0.000450 NO RMS Force 0.004100 0.000300 NO Maximum Displacement 0.212906 0.001800 NO RMS Displacement 0.047168 0.001200 NO Predicted change in Energy=-1.900931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.998373 0.323997 0.057116 2 17 0 -0.996197 -1.991081 0.477443 3 17 0 -3.233198 0.077505 -0.330018 4 17 0 1.190144 0.028753 -0.331189 5 6 0 -1.013425 2.047248 0.747237 6 6 0 -1.034430 2.088370 -0.680513 7 17 0 0.361330 2.812277 -1.599767 8 17 0 -2.505320 2.775782 -1.524202 9 17 0 -2.460483 2.570812 1.716479 10 17 0 0.471612 2.586671 1.660934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.352927 0.000000 3 Cl 2.281463 3.152018 0.000000 4 Cl 2.242221 3.084429 4.423611 0.000000 5 C 1.856364 4.047368 3.157175 3.176955 0.000000 6 C 1.912697 4.240784 3.000167 3.051685 1.428497 7 Cl 3.284143 5.406472 4.691681 3.169264 2.825536 8 Cl 3.283704 5.385817 3.039174 4.756669 2.813530 9 Cl 3.152686 4.948759 3.316899 4.897151 1.818660 10 Cl 3.138914 4.950851 4.897492 3.320811 1.825146 6 7 8 9 10 6 C 0.000000 7 Cl 1.821323 0.000000 8 Cl 1.829717 2.867878 0.000000 9 Cl 2.830538 4.361011 3.247466 0.000000 10 Cl 2.828222 3.270357 4.363827 2.932664 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4904957 0.4144897 0.3459168 Leave Link 202 at Sat Feb 6 19:43:10 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1880.2418026432 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 19:43:10 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:10 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 19:43:11 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.17052448520 Leave Link 401 at Sat Feb 6 19:43:12 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.00857635369 DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.00857635369 IErMin= 1 ErrMin= 4.28D-03 ErrMax= 4.28D-03 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.31D-04 MaxDP=1.99D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.93D-04 CP: 1.00D+00 E= -4783.00920906041 Delta-E= -0.000632706718 Rises=F Damp=T DIIS: error= 2.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.00920906041 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 8.59D-04 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: -0.730D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.715D+00 0.171D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.42D-04 MaxDP=1.57D-02 DE=-6.33D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.72D-04 CP: 9.99D-01 1.77D+00 E= -4783.00352524906 Delta-E= 0.005683811352 Rises=F Damp=F DIIS: error= 1.81D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.00920906041 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 1.81D-02 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 8.59D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.938D+00 0.621D-01 Coeff: 0.000D+00 0.938D+00 0.621D-01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=1.31D-02 DE= 5.68D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.29D-05 CP: 1.00D+00 2.00D+00 2.25D-01 E= -4783.00999758376 Delta-E= -0.006472334697 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.00999758376 IErMin= 4 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 4.91D-05 BMatP= 8.59D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.195D+00 0.377D+00-0.160D-01 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.193D+00 0.373D+00-0.158D-01 0.835D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=1.85D-03 DE=-6.47D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.00D+00 2.11D+00 1.74D-01 1.22D+00 E= -4783.01003302995 Delta-E= -0.000035446196 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.01003302995 IErMin= 5 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 4.91D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.132D-01-0.299D-01-0.976D-02 0.237D+00 0.789D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D-01-0.298D-01-0.974D-02 0.237D+00 0.789D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=6.33D-04 DE=-3.54D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-05 CP: 1.00D+00 2.12D+00 1.89D-01 1.35D+00 9.77D-01 E= -4783.01003430970 Delta-E= -0.000001279745 Rises=F Damp=F DIIS: error= 5.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.01003430970 IErMin= 6 ErrMin= 5.16D-05 ErrMax= 5.16D-05 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-01-0.892D-01-0.338D-02-0.951D-02 0.546D+00 0.511D+00 Coeff: 0.447D-01-0.892D-01-0.338D-02-0.951D-02 0.546D+00 0.511D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=2.42D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 2.13D+00 1.89D-01 1.36D+00 1.13D+00 CP: 6.81D-01 E= -4783.01003508652 Delta-E= -0.000000776825 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.01003508652 IErMin= 7 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 7.17D-08 BMatP= 5.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.426D-01-0.255D-02-0.217D-01 0.188D+00 0.222D+00 Coeff-Com: 0.636D+00 Coeff: 0.215D-01-0.426D-01-0.255D-02-0.217D-01 0.188D+00 0.222D+00 Coeff: 0.636D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=3.35D-05 DE=-7.77D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 2.13D+00 1.87D-01 1.39D+00 1.15D+00 CP: 7.09D-01 9.77D-01 E= -4783.01003515529 Delta-E= -0.000000068764 Rises=F Damp=F DIIS: error= 6.62D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.01003515529 IErMin= 8 ErrMin= 6.62D-06 ErrMax= 6.62D-06 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 7.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02-0.432D-02-0.563D-03-0.829D-02-0.143D-03 0.177D-01 Coeff-Com: 0.301D+00 0.692D+00 Coeff: 0.222D-02-0.432D-02-0.563D-03-0.829D-02-0.143D-03 0.177D-01 Coeff: 0.301D+00 0.692D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.59D-05 DE=-6.88D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 6.95D-07 CP: 1.00D+00 2.13D+00 1.87D-01 1.39D+00 1.17D+00 CP: 7.36D-01 1.11D+00 1.13D+00 E= -4783.01003516505 Delta-E= -0.000000009760 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.01003516505 IErMin= 8 ErrMin= 6.62D-06 ErrMax= 7.76D-06 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.852D-02 0.978D-03-0.110D-02-0.378D-01-0.372D-01 Coeff-Com: -0.168D-01 0.249D+00 0.839D+00 Coeff: -0.427D-02 0.852D-02 0.978D-03-0.110D-02-0.378D-01-0.372D-01 Coeff: -0.168D-01 0.249D+00 0.839D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.25D-05 DE=-9.76D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 2.13D+00 1.88D-01 1.39D+00 1.17D+00 CP: 7.46D-01 1.21D+00 1.46D+00 1.36D+00 E= -4783.01003517112 Delta-E= -0.000000006069 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.01003517112 IErMin=10 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.470D-02 0.512D-03 0.253D-02-0.172D-01-0.211D-01 Coeff-Com: -0.916D-01-0.835D-01 0.388D+00 0.820D+00 Coeff: -0.237D-02 0.470D-02 0.512D-03 0.253D-02-0.172D-01-0.211D-01 Coeff: -0.916D-01-0.835D-01 0.388D+00 0.820D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.90D-07 MaxDP=1.59D-05 DE=-6.07D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 2.13D+00 1.88D-01 1.39D+00 1.17D+00 CP: 7.55D-01 1.27D+00 1.69D+00 1.75D+00 1.15D+00 E= -4783.01003517271 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.01003517271 IErMin=11 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.203D-02-0.417D-03 0.223D-02 0.615D-02 0.383D-02 Coeff-Com: -0.327D-01-0.131D+00-0.161D+00 0.325D+00 0.990D+00 Coeff: 0.101D-02-0.203D-02-0.417D-03 0.223D-02 0.615D-02 0.383D-02 Coeff: -0.327D-01-0.131D+00-0.161D+00 0.325D+00 0.990D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=1.20D-05 DE=-1.59D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 6.04D-08 CP: 1.00D+00 2.13D+00 1.88D-01 1.39D+00 1.17D+00 CP: 7.60D-01 1.32D+00 1.84D+00 2.04D+00 1.55D+00 CP: 1.20D+00 E= -4783.01003517338 Delta-E= -0.000000000678 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.01003517338 IErMin=12 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.118D-02-0.195D-03 0.668D-03 0.439D-02 0.308D-02 Coeff-Com: -0.597D-02-0.495D-01-0.101D+00 0.686D-01 0.436D+00 0.645D+00 Coeff: 0.588D-03-0.118D-02-0.195D-03 0.668D-03 0.439D-02 0.308D-02 Coeff: -0.597D-02-0.495D-01-0.101D+00 0.686D-01 0.436D+00 0.645D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.99D-08 MaxDP=1.52D-06 DE=-6.78D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.70D-08 CP: 1.00D+00 2.13D+00 1.88D-01 1.39D+00 1.17D+00 CP: 7.60D-01 1.32D+00 1.86D+00 2.08D+00 1.61D+00 CP: 1.30D+00 8.29D-01 E= -4783.01003517336 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4783.01003517338 IErMin=13 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.291D-03-0.101D-04-0.194D-03 0.179D-02 0.133D-02 Coeff-Com: 0.408D-02-0.157D-02-0.270D-01-0.354D-01 0.340D-01 0.388D+00 Coeff-Com: 0.635D+00 Coeff: 0.146D-03-0.291D-03-0.101D-04-0.194D-03 0.179D-02 0.133D-02 Coeff: 0.408D-02-0.157D-02-0.270D-01-0.354D-01 0.340D-01 0.388D+00 Coeff: 0.635D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=6.51D-07 DE= 2.27D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.36D-09 CP: 1.00D+00 2.13D+00 1.88D-01 1.39D+00 1.17D+00 CP: 7.60D-01 1.32D+00 1.87D+00 2.10D+00 1.63D+00 CP: 1.35D+00 9.72D-01 7.66D-01 E= -4783.01003517338 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4783.01003517338 IErMin=14 ErrMin= 7.45D-08 ErrMax= 7.45D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-05-0.972D-05 0.570D-05-0.902D-04 0.181D-03 0.176D-03 Coeff-Com: 0.152D-02 0.285D-02-0.602D-03-0.145D-01-0.197D-01 0.713D-01 Coeff-Com: 0.171D+00 0.788D+00 Coeff: 0.518D-05-0.972D-05 0.570D-05-0.902D-04 0.181D-03 0.176D-03 Coeff: 0.152D-02 0.285D-02-0.602D-03-0.145D-01-0.197D-01 0.713D-01 Coeff: 0.171D+00 0.788D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.17D-09 MaxDP=7.34D-08 DE=-1.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.01003517 A.U. after 14 cycles Convg = 0.6170D-08 -V/T = 2.0035 KE= 4.766277745501D+03 PE=-1.516138102987D+04 EE= 3.731851446557D+03 Leave Link 502 at Sat Feb 6 19:43:51 2010, MaxMem= 33554432 cpu: 38.5 (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 19:43:51 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 19:43:51 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:43:59 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.94932644D+00 3.43206805D-01 1.52544121D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008558803 -0.009058733 -0.011381164 2 17 -0.002079075 0.004839179 0.004563046 3 17 0.003410974 -0.006119946 0.002786082 4 17 0.003552446 0.001441057 -0.001191260 5 6 0.003175454 -0.004252067 0.002538838 6 6 -0.002494258 0.002791096 0.000681992 7 17 0.011447727 0.000938859 -0.001471681 8 17 -0.007817201 0.004524756 -0.003063003 9 17 -0.006632572 0.002193330 0.003780671 10 17 0.005995308 0.002702469 0.002756479 ------------------------------------------------------------------- Cartesian Forces: Max 0.011447727 RMS 0.005146069 Leave Link 716 at Sat Feb 6 19:43:59 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 0.012396344 RMS 0.005179020 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 = .51790D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 11 12 14 13 15 16 DE= -3.39D-04 DEPred=-1.90D-04 R= 1.78D+00 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.2000D+00 4.0736D-01 Trust test= 1.78D+00 RLast= 1.36D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.01028 0.02208 0.04242 0.04839 Eigenvalues --- 0.06218 0.06390 0.07544 0.08888 0.10443 Eigenvalues --- 0.11252 0.11382 0.13067 0.14317 0.15094 Eigenvalues --- 0.25078 0.25634 0.29047 0.29459 0.29535 Eigenvalues --- 0.30591 0.35377 0.43147 1.900581000.00000 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=-1.77089617D-03 EMin= 1.86443195D-03 Quartic linear search produced a step of 1.08630. Iteration 1 RMS(Cart)= 0.04272345 RMS(Int)= 0.05166405 Iteration 2 RMS(Cart)= 0.03911008 RMS(Int)= 0.03479578 Iteration 3 RMS(Cart)= 0.04408393 RMS(Int)= 0.01689008 Iteration 4 RMS(Cart)= 0.03591119 RMS(Int)= 0.00803769 Iteration 5 RMS(Cart)= 0.00075421 RMS(Int)= 0.00797622 Iteration 6 RMS(Cart)= 0.00008449 RMS(Int)= 0.00797613 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00797613 Iteration 8 RMS(Cart)= 0.00000020 RMS(Int)= 0.00797613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44639 -0.00395 0.01203 0.02469 0.03672 4.48311 R2 4.31134 -0.00315 0.00074 -0.01076 -0.01002 4.30132 R3 4.23718 0.00348 -0.01790 -0.03972 -0.05762 4.17956 R4 3.50802 0.00389 -0.01174 -0.01167 -0.02438 3.48364 R5 3.61447 0.00645 0.00424 0.00218 0.00599 3.62046 R6 2.69947 0.00359 -0.00056 0.00888 0.01015 2.70962 R7 3.43677 0.00793 -0.01481 -0.03280 -0.04760 3.38917 R8 3.44903 0.00705 -0.01060 -0.02244 -0.03304 3.41598 R9 3.44180 0.00989 -0.01273 -0.02618 -0.03891 3.40289 R10 3.45766 0.00939 -0.00782 -0.01466 -0.02247 3.43519 A1 1.49564 -0.00730 0.00895 0.01698 0.04932 1.54496 A2 1.47111 0.00436 0.00414 0.00617 0.01319 1.48430 A3 2.58103 -0.01218 -0.05231 -0.15054 -0.19019 2.39084 A4 2.92448 0.01240 0.05129 0.14569 0.18541 3.10989 A5 1.72686 0.00882 0.01458 0.03639 0.05752 1.78439 A6 1.58655 0.01095 -0.01321 -0.00969 -0.00515 1.58140 A7 1.76657 -0.00257 0.02695 0.05764 0.08727 1.85384 A8 1.64394 -0.00340 0.00060 0.01581 0.00984 1.65378 A9 2.06215 0.00284 -0.01154 -0.02643 -0.03764 2.02451 A10 2.04190 -0.00318 -0.01914 -0.04341 -0.06398 1.97792 A11 2.10910 0.00247 0.00685 0.00885 0.03178 2.14088 A12 2.09880 -0.00384 0.00087 0.00495 -0.01132 2.08748 A13 1.87079 0.00070 0.01076 0.03103 0.03845 1.90924 A14 2.14938 -0.00585 0.00839 0.00857 0.01873 2.16810 A15 2.14068 0.00345 0.00708 0.00846 0.01328 2.15396 A16 2.09975 -0.00346 0.00356 0.00662 0.01676 2.11650 A17 2.07544 0.00103 -0.00745 -0.02010 -0.03347 2.04198 A18 1.80699 0.00354 -0.00571 -0.00099 -0.00734 1.79965 D1 -1.10431 -0.00023 0.01998 0.02506 0.02451 -1.07980 D2 1.17238 0.00047 0.00171 -0.00449 -0.02209 1.15029 D3 0.57439 -0.00391 0.04619 0.06660 0.11156 0.68595 D4 2.85108 -0.00321 0.02792 0.03706 0.06496 2.91604 D5 -2.80052 0.00045 -0.01500 -0.02047 -0.03091 -2.83143 D6 -0.52383 0.00116 -0.03327 -0.05002 -0.07751 -0.60134 D7 -1.26975 -0.00145 -0.03493 -0.08760 -0.12392 -1.39367 D8 1.14987 0.00183 -0.02066 -0.06047 -0.08218 1.06768 D9 -2.55969 -0.00189 0.03393 0.06443 0.09671 -2.46298 D10 -0.14008 0.00139 0.04820 0.09155 0.13845 -0.00163 D11 0.16959 -0.00308 -0.03848 -0.06320 -0.10482 0.06477 D12 2.58920 0.00020 -0.02421 -0.03608 -0.06308 2.52612 D13 2.32144 0.00307 0.00548 0.02523 0.03273 2.35416 D14 0.06587 0.00008 0.01979 0.04325 0.06495 0.13081 D15 -0.09248 0.00385 -0.02664 -0.05623 -0.08181 -0.17429 D16 -2.34805 0.00086 -0.01233 -0.03821 -0.04959 -2.39764 Item Value Threshold Converged? Maximum Force 0.012396 0.000450 NO RMS Force 0.005179 0.000300 NO Maximum Displacement 0.716836 0.001800 NO RMS Displacement 0.161166 0.001200 NO Predicted change in Energy=-1.440199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:43:59 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 -0.993713 0.350192 0.034502 2 17 0 -0.967243 -1.874950 0.856777 3 17 0 -3.165422 0.037791 -0.571300 4 17 0 1.107544 -0.039155 -0.535471 5 6 0 -1.027412 2.050117 0.746881 6 6 0 -1.027088 2.125506 -0.685002 7 17 0 0.340108 2.881090 -1.580826 8 17 0 -2.491896 2.858858 -1.473047 9 17 0 -2.465571 2.459002 1.737358 10 17 0 0.472352 2.471881 1.663647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.372360 0.000000 3 Cl 2.276161 3.244992 0.000000 4 Cl 2.211728 3.100522 4.273809 0.000000 5 C 1.843465 3.927065 3.218407 3.250772 0.000000 6 C 1.915865 4.287692 2.990644 3.043808 1.433867 7 Cl 3.285393 5.501908 4.625173 3.195240 2.824685 8 Cl 3.287958 5.491957 3.037302 4.715241 2.779723 9 Cl 3.084341 4.669427 3.417887 4.916675 1.793470 10 Cl 3.050413 4.649560 4.914588 3.397777 1.807660 6 7 8 9 10 6 C 0.000000 7 Cl 1.800731 0.000000 8 Cl 1.817824 2.834141 0.000000 9 Cl 2.836949 4.365814 3.235317 0.000000 10 Cl 2.807926 3.272850 4.333056 2.938876 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4954134 0.4125772 0.3548802 Leave Link 202 at Sat Feb 6 19:43:59 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1887.5824036825 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 19:43:59 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 624 NPtTot= 82486 NUsed= 86997 NTot= 87029 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:59 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 19:43:59 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= -4783.16029199803 Leave Link 401 at Sat Feb 6 19:44:01 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. 86894 words used for storage of precomputed grid. IEnd= 163848 IEndB= 163848 NGot= 33554432 MDV= 33426407 LenX= 33426407 LenY= 33406922 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4782.99517693448 DIIS: error= 1.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4782.99517693448 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.08D-02 EMaxC= 1.00D-01 BMatC= 3.60D-02 BMatP= 3.60D-02 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.56D-02 MaxDP=2.28D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-02 CP: 1.01D+00 E= -4779.93098863904 Delta-E= 3.064188295441 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.54D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4782.99517693448 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 3.54D-01 EMaxC= 1.00D+00 BMatC= 5.73D+00 BMatP= 3.60D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D+00 0.102D-01 Coeff: 0.990D+00 0.102D-01 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=4.02D-02 DE= 3.06D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.74D-03 CP: 1.00D+00 1.88D-02 E= -4783.00583462647 Delta-E= -3.074845987432 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.00583462647 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.49D-02 EMaxC= 1.00D+00 BMatC= 9.35D-03 BMatP= 3.60D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-01 0.322D-01 0.916D+00 Coeff: 0.517D-01 0.322D-01 0.916D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=1.93D-02 DE=-3.07D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.60D-04 CP: 1.00D+00 6.90D-02 9.79D-01 E= -4783.00598649661 Delta-E= -0.000151870137 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.00598649661 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.49D-02 EMaxC= 1.00D+00 BMatC= 9.22D-03 BMatP= 9.35D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.287D-02 0.530D+00 0.472D+00 Coeff: -0.454D-02 0.287D-02 0.530D+00 0.472D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.20D-04 MaxDP=1.18D-02 DE=-1.52D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-04 CP: 1.00D+00 4.95D-02 1.04D+00 4.83D-01 E= -4783.01116464324 Delta-E= -0.005178146628 Rises=F Damp=F DIIS: error= 1.91D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.01116464324 IErMin= 5 ErrMin= 1.91D-03 ErrMax= 1.91D-03 EMaxC= 1.00D+00 BMatC= 4.59D-04 BMatP= 9.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02-0.110D-02 0.318D+00 0.312D+00 0.374D+00 Coeff: -0.326D-02-0.110D-02 0.318D+00 0.312D+00 0.374D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=8.28D-03 DE=-5.18D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 5.83D-05 CP: 1.00D+00 4.75D-02 1.04D+00 5.93D-01 5.15D-01 E= -4783.01156463624 Delta-E= -0.000399993001 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.01156463624 IErMin= 6 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D+00 BMatC= 6.28D-05 BMatP= 4.59D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02-0.406D-03 0.726D-01 0.644D-02 0.407D-01 0.882D+00 Coeff: -0.103D-02-0.406D-03 0.726D-01 0.644D-02 0.407D-01 0.882D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=7.94D-04 DE=-4.00D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 4.53D-02 1.05D+00 5.65D-01 5.71D-01 CP: 1.17D+00 E= -4783.01160536240 Delta-E= -0.000040726167 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.01160536240 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D+00 BMatC= 2.66D-06 BMatP= 6.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03-0.357D-04-0.366D-02-0.438D-01-0.341D-01 0.544D+00 Coeff-Com: 0.538D+00 Coeff: -0.255D-03-0.357D-04-0.366D-02-0.438D-01-0.341D-01 0.544D+00 Coeff: 0.538D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=4.34D-04 DE=-4.07D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 4.52D-02 1.05D+00 5.66D-01 5.73D-01 CP: 1.35D+00 7.88D-01 E= -4783.01160867697 Delta-E= -0.000003314565 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.01160867697 IErMin= 7 ErrMin= 1.20D-04 ErrMax= 1.28D-04 EMaxC= 1.00D+00 BMatC= 9.87D-07 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-04 0.452D-04-0.166D-01-0.197D-01-0.180D-01 0.121D+00 Coeff-Com: 0.256D+00 0.677D+00 Coeff: 0.962D-04 0.452D-04-0.166D-01-0.197D-01-0.180D-01 0.121D+00 Coeff: 0.256D+00 0.677D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.21D-04 DE=-3.31D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 1.00D+00 4.54D-02 1.05D+00 5.72D-01 5.81D-01 CP: 1.40D+00 8.98D-01 1.00D+00 E= -4783.01160974018 Delta-E= -0.000001063207 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.01160974018 IErMin= 9 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D+00 BMatC= 4.08D-08 BMatP= 9.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-04 0.155D-04-0.511D-02-0.105D-02 0.948D-04-0.199D-01 Coeff-Com: 0.215D-01 0.184D+00 0.821D+00 Coeff: 0.522D-04 0.155D-04-0.511D-02-0.105D-02 0.948D-04-0.199D-01 Coeff: 0.215D-01 0.184D+00 0.821D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.93D-06 MaxDP=9.69D-05 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 4.55D-02 1.05D+00 5.74D-01 5.86D-01 CP: 1.42D+00 9.57D-01 1.18D+00 1.34D+00 E= -4783.01160988228 Delta-E= -0.000000142101 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.01160988228 IErMin=10 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D+00 BMatC= 2.20D-08 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-05-0.101D-04 0.389D-02 0.590D-02 0.548D-02-0.526D-01 Coeff-Com: -0.805D-01-0.170D+00 0.421D+00 0.867D+00 Coeff: -0.878D-05-0.101D-04 0.389D-02 0.590D-02 0.548D-02-0.526D-01 Coeff: -0.805D-01-0.170D+00 0.421D+00 0.867D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=9.51D-05 DE=-1.42D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 4.55D-02 1.05D+00 5.74D-01 5.88D-01 CP: 1.44D+00 1.00D+00 1.35D+00 1.84D+00 1.28D+00 E= -4783.01160995761 Delta-E= -0.000000075331 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.01160995761 IErMin=11 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D+00 BMatC= 7.79D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04-0.695D-05 0.306D-02 0.260D-02 0.166D-02-0.195D-01 Coeff-Com: -0.405D-01-0.115D+00 0.215D-01 0.338D+00 0.808D+00 Coeff: -0.157D-04-0.695D-05 0.306D-02 0.260D-02 0.166D-02-0.195D-01 Coeff: -0.405D-01-0.115D+00 0.215D-01 0.338D+00 0.808D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=4.80D-05 DE=-7.53D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 4.55D-02 1.05D+00 5.73D-01 5.88D-01 CP: 1.44D+00 1.02D+00 1.41D+00 2.08D+00 1.60D+00 CP: 1.25D+00 E= -4783.01160997657 Delta-E= -0.000000018967 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.01160997657 IErMin=12 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D+00 BMatC= 6.91D-10 BMatP= 7.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-05-0.123D-06 0.159D-03-0.490D-03-0.719D-03 0.808D-02 Coeff-Com: 0.652D-02 0.511D-02-0.104D+00-0.125D+00 0.315D+00 0.896D+00 Coeff: -0.402D-05-0.123D-06 0.159D-03-0.490D-03-0.719D-03 0.808D-02 Coeff: 0.652D-02 0.511D-02-0.104D+00-0.125D+00 0.315D+00 0.896D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.69D-05 DE=-1.90D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 4.55D-02 1.05D+00 5.73D-01 5.88D-01 CP: 1.45D+00 1.03D+00 1.44D+00 2.19D+00 1.77D+00 CP: 1.62D+00 1.29D+00 E= -4783.01160998045 Delta-E= -0.000000003880 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.01160998045 IErMin=13 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D+00 BMatC= 4.62D-10 BMatP= 6.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-06 0.101D-05-0.453D-03-0.406D-03-0.199D-03 0.533D-02 Coeff-Com: 0.842D-02 0.202D-01-0.445D-01-0.104D+00-0.367D-01 0.342D+00 Coeff-Com: 0.810D+00 Coeff: 0.646D-06 0.101D-05-0.453D-03-0.406D-03-0.199D-03 0.533D-02 Coeff: 0.842D-02 0.202D-01-0.445D-01-0.104D+00-0.367D-01 0.342D+00 Coeff: 0.810D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.38D-07 MaxDP=1.10D-05 DE=-3.88D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 9.55D-08 CP: 1.00D+00 4.55D-02 1.05D+00 5.73D-01 5.88D-01 CP: 1.45D+00 1.03D+00 1.45D+00 2.24D+00 1.83D+00 CP: 1.76D+00 1.62D+00 1.24D+00 E= -4783.01160998129 Delta-E= -0.000000000840 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.01160998129 IErMin=14 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D+00 BMatC= 3.53D-11 BMatP= 4.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.838D-06 0.210D-06-0.121D-03-0.287D-04 0.437D-04-0.514D-03 Coeff-Com: 0.862D-03 0.301D-02 0.911D-02 0.702D-02-0.660D-01-0.108D+00 Coeff-Com: 0.194D+00 0.961D+00 Coeff: 0.838D-06 0.210D-06-0.121D-03-0.287D-04 0.437D-04-0.514D-03 Coeff: 0.862D-03 0.301D-02 0.911D-02 0.702D-02-0.660D-01-0.108D+00 Coeff: 0.194D+00 0.961D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=3.58D-06 DE=-8.40D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 5.64D-08 CP: 1.00D+00 4.55D-02 1.05D+00 5.73D-01 5.88D-01 CP: 1.45D+00 1.03D+00 1.45D+00 2.25D+00 1.85D+00 CP: 1.83D+00 1.77D+00 1.52D+00 1.22D+00 E= -4783.01160998142 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.01160998142 IErMin=15 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D+00 BMatC= 7.75D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-06-0.194D-07-0.538D-05 0.425D-04 0.434D-04-0.118D-02 Coeff-Com: -0.881D-03-0.136D-02 0.135D-01 0.211D-01-0.348D-01-0.129D+00 Coeff-Com: -0.253D-01 0.601D+00 0.557D+00 Coeff: 0.429D-06-0.194D-07-0.538D-05 0.425D-04 0.434D-04-0.118D-02 Coeff: -0.881D-03-0.136D-02 0.135D-01 0.211D-01-0.348D-01-0.129D+00 Coeff: -0.253D-01 0.601D+00 0.557D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=1.03D-06 DE=-1.29D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 4.55D-02 1.05D+00 5.73D-01 5.88D-01 CP: 1.45D+00 1.03D+00 1.46D+00 2.25D+00 1.85D+00 CP: 1.84D+00 1.82D+00 1.62D+00 1.45D+00 8.45D-01 E= -4783.01160998142 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.01160998142 IErMin=15 ErrMin= 1.18D-07 ErrMax= 1.48D-07 EMaxC= 1.00D+00 BMatC= 1.49D-12 BMatP= 7.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-07-0.631D-07 0.286D-04 0.358D-04 0.168D-04-0.391D-03 Coeff-Com: -0.711D-03-0.141D-02 0.436D-02 0.671D-02 0.234D-02-0.273D-01 Coeff-Com: -0.581D-01 0.269D-01 0.183D+00 0.865D+00 Coeff: -0.482D-07-0.631D-07 0.286D-04 0.358D-04 0.168D-04-0.391D-03 Coeff: -0.711D-03-0.141D-02 0.436D-02 0.671D-02 0.234D-02-0.273D-01 Coeff: -0.581D-01 0.269D-01 0.183D+00 0.865D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=4.42D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 7.18D-09 CP: 1.00D+00 4.55D-02 1.05D+00 5.73D-01 5.88D-01 CP: 1.45D+00 1.03D+00 1.46D+00 2.25D+00 1.85D+00 CP: 1.85D+00 1.84D+00 1.66D+00 1.54D+00 9.85D-01 CP: 1.04D+00 E= -4783.01160998143 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4783.01160998143 IErMin=17 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D+00 BMatC= 1.58D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-07-0.298D-07 0.156D-04 0.128D-04 0.288D-05-0.870D-04 Coeff-Com: -0.264D-03-0.630D-03 0.999D-03 0.151D-02 0.431D-02-0.233D-02 Coeff-Com: -0.281D-01-0.409D-01 0.392D-01 0.436D+00 0.591D+00 Coeff: -0.464D-07-0.298D-07 0.156D-04 0.128D-04 0.288D-05-0.870D-04 Coeff: -0.264D-03-0.630D-03 0.999D-03 0.151D-02 0.431D-02-0.233D-02 Coeff: -0.281D-01-0.409D-01 0.392D-01 0.436D+00 0.591D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.02D-07 DE=-1.27D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.01160998 A.U. after 17 cycles Convg = 0.6941D-08 -V/T = 2.0035 KE= 4.766384660977D+03 PE=-1.517602519042D+04 EE= 3.739046515777D+03 Leave Link 502 at Sat Feb 6 19:44:48 2010, MaxMem= 33554432 cpu: 46.7 (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 19:44:48 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 19:44:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:56 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.97059740D+00 4.70750690D-01 2.17642000D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.014416816 -0.015417603 -0.016620769 2 17 -0.003805606 0.009297594 0.004310279 3 17 0.004141083 -0.007001214 0.004851985 4 17 0.008979189 0.002285141 -0.002744621 5 6 0.009273264 -0.012078939 -0.004331685 6 6 -0.007881812 0.003053179 0.009163960 7 17 0.020421218 0.002355417 -0.002928457 8 17 -0.015448393 0.005772554 -0.005434862 9 17 -0.011774709 0.005529337 0.006612932 10 17 0.010512580 0.006204533 0.007121238 ------------------------------------------------------------------- Cartesian Forces: Max 0.020421218 RMS 0.009266078 Leave Link 716 at Sat Feb 6 19:44:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017957374 RMS 0.007724499 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 = .77245D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.57D-03 DEPred=-1.44D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.2000D+00 1.3746D+00 Trust test= 1.09D+00 RLast= 4.58D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00740 0.02225 0.02487 0.04452 Eigenvalues --- 0.05439 0.06130 0.07661 0.08975 0.10167 Eigenvalues --- 0.11336 0.11508 0.13168 0.14485 0.17024 Eigenvalues --- 0.25039 0.25911 0.29030 0.29458 0.29572 Eigenvalues --- 0.30641 0.34514 0.44577 0.923851000.00000 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=-8.20843183D-03 EMin= 3.14970921D-03 Quartic linear search produced a step of -0.01740. New curvilinear step failed, DQL= 4.46D+00 SP=-2.83D-01. New curvilinear step failed, DQL= 4.45D+00 SP=-2.61D-01. New curvilinear step failed, DQL= 4.45D+00 SP=-2.37D-01. New curvilinear step failed, DQL= 4.45D+00 SP=-2.16D-01. Iteration 1 RMS(Cart)= 0.00774025 RMS(Int)= 0.03985353 New curvilinear step failed, DQL= 4.44D+00 SP=-1.65D-01. Iteration 1 RMS(Cart)= 0.00641080 RMS(Int)= 0.03315118 New curvilinear step failed, DQL= 4.45D+00 SP=-1.47D-01. Iteration 1 RMS(Cart)= 0.00508146 RMS(Int)= 0.02643800 Iteration 2 RMS(Cart)= 0.00037542 RMS(Int)= 0.02622171 Iteration 3 RMS(Cart)= 0.00036876 RMS(Int)= 0.02600931 Iteration 4 RMS(Cart)= 0.00036227 RMS(Int)= 0.02580071 Iteration 5 RMS(Cart)= 0.00035597 RMS(Int)= 0.02559578 Iteration 6 RMS(Cart)= 0.00034983 RMS(Int)= 0.02539444 Iteration 7 RMS(Cart)= 0.00034386 RMS(Int)= 0.02519659 Iteration 8 RMS(Cart)= 0.00033805 RMS(Int)= 0.02500213 Iteration 9 RMS(Cart)= 0.00003259 RMS(Int)= 0.02498341 Iteration 10 RMS(Cart)= 0.00003250 RMS(Int)= 0.02496474 Iteration 11 RMS(Cart)= 0.00003241 RMS(Int)= 0.02494612 Iteration 12 RMS(Cart)= 0.00003232 RMS(Int)= 0.02492755 Iteration 13 RMS(Cart)= 0.00003223 RMS(Int)= 0.02490904 Iteration 14 RMS(Cart)= 0.00003214 RMS(Int)= 0.02489058 Iteration 15 RMS(Cart)= 0.00003205 RMS(Int)= 0.02487216 Iteration 16 RMS(Cart)= 0.00003196 RMS(Int)= 0.02485380 Iteration 17 RMS(Cart)= 0.00003187 RMS(Int)= 0.02483549 Iteration 18 RMS(Cart)= 0.00003179 RMS(Int)= 0.02481723 Iteration 19 RMS(Cart)= 0.00003170 RMS(Int)= 0.02479903 Iteration 20 RMS(Cart)= 0.00003161 RMS(Int)= 0.02478087 Iteration 21 RMS(Cart)= 0.00003153 RMS(Int)= 0.02476276 Iteration 22 RMS(Cart)= 0.00003144 RMS(Int)= 0.02474470 Iteration 23 RMS(Cart)= 0.00003135 RMS(Int)= 0.02472669 Iteration 24 RMS(Cart)= 0.00003127 RMS(Int)= 0.02470873 Iteration 25 RMS(Cart)= 0.00003118 RMS(Int)= 0.02469082 Iteration 26 RMS(Cart)= 0.00003110 RMS(Int)= 0.02467296 Iteration 27 RMS(Cart)= 0.00003102 RMS(Int)= 0.02465514 Iteration 28 RMS(Cart)= 0.00003093 RMS(Int)= 0.02463738 Iteration 29 RMS(Cart)= 0.00003085 RMS(Int)= 0.02461966 New curvilinear step failed, DQL= 4.45D+00 SP=-1.18D-01. Iteration 1 RMS(Cart)= 0.00375239 RMS(Int)= 0.01971866 Iteration 2 RMS(Cart)= 0.00021065 RMS(Int)= 0.01959600 Iteration 3 RMS(Cart)= 0.00020787 RMS(Int)= 0.01947498 Iteration 4 RMS(Cart)= 0.00020515 RMS(Int)= 0.01935556 Iteration 5 RMS(Cart)= 0.00020248 RMS(Int)= 0.01923772 Iteration 6 RMS(Cart)= 0.00019987 RMS(Int)= 0.01912141 Iteration 7 RMS(Cart)= 0.00019730 RMS(Int)= 0.01900661 Iteration 8 RMS(Cart)= 0.00019479 RMS(Int)= 0.01889329 Iteration 9 RMS(Cart)= 0.00019233 RMS(Int)= 0.01878142 Iteration 10 RMS(Cart)= 0.00018992 RMS(Int)= 0.01867097 Iteration 11 RMS(Cart)= 0.00018755 RMS(Int)= 0.01856191 Iteration 12 RMS(Cart)= 0.00018523 RMS(Int)= 0.01845422 Iteration 13 RMS(Cart)= 0.00018296 RMS(Int)= 0.01834786 Iteration 14 RMS(Cart)= 0.00018073 RMS(Int)= 0.01824282 Iteration 15 RMS(Cart)= 0.00017854 RMS(Int)= 0.01813907 Iteration 16 RMS(Cart)= 0.00017639 RMS(Int)= 0.01803657 Iteration 17 RMS(Cart)= 0.00017428 RMS(Int)= 0.01793532 Iteration 18 RMS(Cart)= 0.00017221 RMS(Int)= 0.01783528 Iteration 19 RMS(Cart)= 0.00017017 RMS(Int)= 0.01773644 Iteration 20 RMS(Cart)= 0.00016818 RMS(Int)= 0.01763877 Iteration 21 RMS(Cart)= 0.00016622 RMS(Int)= 0.01754225 Iteration 22 RMS(Cart)= 0.00016430 RMS(Int)= 0.01744686 Iteration 23 RMS(Cart)= 0.00016241 RMS(Int)= 0.01735258 Iteration 24 RMS(Cart)= 0.00016055 RMS(Int)= 0.01725938 Iteration 25 RMS(Cart)= 0.00015873 RMS(Int)= 0.01716726 Iteration 26 RMS(Cart)= 0.00015694 RMS(Int)= 0.01707618 Iteration 27 RMS(Cart)= 0.00015518 RMS(Int)= 0.01698614 Iteration 28 RMS(Cart)= 0.00015345 RMS(Int)= 0.01689712 Iteration 29 RMS(Cart)= 0.00015175 RMS(Int)= 0.01680909 Iteration 30 RMS(Cart)= 0.00015008 RMS(Int)= 0.01672203 Iteration 31 RMS(Cart)= 0.00014844 RMS(Int)= 0.01663594 Iteration 32 RMS(Cart)= 0.00014682 RMS(Int)= 0.01655080 Iteration 33 RMS(Cart)= 0.00014523 RMS(Int)= 0.01646659 Iteration 34 RMS(Cart)= 0.00014367 RMS(Int)= 0.01638329 Iteration 35 RMS(Cart)= 0.00014214 RMS(Int)= 0.01630089 Iteration 36 RMS(Cart)= 0.00014063 RMS(Int)= 0.01621937 Iteration 37 RMS(Cart)= 0.00013914 RMS(Int)= 0.01613873 Iteration 38 RMS(Cart)= 0.00013768 RMS(Int)= 0.01605894 Iteration 39 RMS(Cart)= 0.00013624 RMS(Int)= 0.01597998 Iteration 40 RMS(Cart)= 0.00013483 RMS(Int)= 0.01590186 Iteration 41 RMS(Cart)= 0.00013344 RMS(Int)= 0.01582455 Iteration 42 RMS(Cart)= 0.00013207 RMS(Int)= 0.01574805 Iteration 43 RMS(Cart)= 0.00013072 RMS(Int)= 0.01567233 Iteration 44 RMS(Cart)= 0.00012939 RMS(Int)= 0.01559738 Iteration 45 RMS(Cart)= 0.00012809 RMS(Int)= 0.01552320 Iteration 46 RMS(Cart)= 0.00012680 RMS(Int)= 0.01544978 Iteration 47 RMS(Cart)= 0.00012554 RMS(Int)= 0.01537709 Iteration 48 RMS(Cart)= 0.00012429 RMS(Int)= 0.01530513 Iteration 49 RMS(Cart)= 0.00012306 RMS(Int)= 0.01523389 Iteration 50 RMS(Cart)= 0.00000748 RMS(Int)= 0.01522956 Iteration 51 RMS(Cart)= 0.00000747 RMS(Int)= 0.01522524 Iteration 52 RMS(Cart)= 0.00000746 RMS(Int)= 0.01522092 Iteration 53 RMS(Cart)= 0.00000746 RMS(Int)= 0.01521661 Iteration 54 RMS(Cart)= 0.00000745 RMS(Int)= 0.01521230 Iteration 55 RMS(Cart)= 0.00000744 RMS(Int)= 0.01520799 Iteration 56 RMS(Cart)= 0.00000743 RMS(Int)= 0.01520369 Iteration 57 RMS(Cart)= 0.00000742 RMS(Int)= 0.01519940 Iteration 58 RMS(Cart)= 0.00000742 RMS(Int)= 0.01519511 New curvilinear step failed, DQL= 4.44D+00 SP=-7.97D-02. Iteration 1 RMS(Cart)= 0.00242401 RMS(Int)= 0.01299914 Iteration 2 RMS(Cart)= 0.00009376 RMS(Int)= 0.01294338 Iteration 3 RMS(Cart)= 0.00009293 RMS(Int)= 0.01288813 Iteration 4 RMS(Cart)= 0.00009210 RMS(Int)= 0.01283337 Iteration 5 RMS(Cart)= 0.00009129 RMS(Int)= 0.01277909 Iteration 6 RMS(Cart)= 0.00009048 RMS(Int)= 0.01272530 Iteration 7 RMS(Cart)= 0.00008969 RMS(Int)= 0.01267199 Iteration 8 RMS(Cart)= 0.00008891 RMS(Int)= 0.01261914 Iteration 9 RMS(Cart)= 0.00008814 RMS(Int)= 0.01256676 Iteration 10 RMS(Cart)= 0.00008738 RMS(Int)= 0.01251483 Iteration 11 RMS(Cart)= 0.00008663 RMS(Int)= 0.01246335 Iteration 12 RMS(Cart)= 0.00008589 RMS(Int)= 0.01241232 Iteration 13 RMS(Cart)= 0.00008515 RMS(Int)= 0.01236172 Iteration 14 RMS(Cart)= 0.00008443 RMS(Int)= 0.01231155 Iteration 15 RMS(Cart)= 0.00008372 RMS(Int)= 0.01226182 Iteration 16 RMS(Cart)= 0.00008302 RMS(Int)= 0.01221250 Iteration 17 RMS(Cart)= 0.00008232 RMS(Int)= 0.01216360 Iteration 18 RMS(Cart)= 0.00008164 RMS(Int)= 0.01211511 Iteration 19 RMS(Cart)= 0.00008096 RMS(Int)= 0.01206702 Iteration 20 RMS(Cart)= 0.00008030 RMS(Int)= 0.01201933 Iteration 21 RMS(Cart)= 0.00007964 RMS(Int)= 0.01197204 Iteration 22 RMS(Cart)= 0.00007899 RMS(Int)= 0.01192514 Iteration 23 RMS(Cart)= 0.00007835 RMS(Int)= 0.01187862 Iteration 24 RMS(Cart)= 0.00007771 RMS(Int)= 0.01183248 Iteration 25 RMS(Cart)= 0.00007708 RMS(Int)= 0.01178672 Iteration 26 RMS(Cart)= 0.00007647 RMS(Int)= 0.01174132 Iteration 27 RMS(Cart)= 0.00007585 RMS(Int)= 0.01169630 Iteration 28 RMS(Cart)= 0.00007525 RMS(Int)= 0.01165163 Iteration 29 RMS(Cart)= 0.00007466 RMS(Int)= 0.01160732 Iteration 30 RMS(Cart)= 0.00007407 RMS(Int)= 0.01156336 Iteration 31 RMS(Cart)= 0.00007348 RMS(Int)= 0.01151975 Iteration 32 RMS(Cart)= 0.00007291 RMS(Int)= 0.01147648 Iteration 33 RMS(Cart)= 0.00007234 RMS(Int)= 0.01143356 Iteration 34 RMS(Cart)= 0.00007178 RMS(Int)= 0.01139096 Iteration 35 RMS(Cart)= 0.00007123 RMS(Int)= 0.01134870 Iteration 36 RMS(Cart)= 0.00007068 RMS(Int)= 0.01130677 Iteration 37 RMS(Cart)= 0.00007014 RMS(Int)= 0.01126516 Iteration 38 RMS(Cart)= 0.00006960 RMS(Int)= 0.01122387 Iteration 39 RMS(Cart)= 0.00006908 RMS(Int)= 0.01118290 Iteration 40 RMS(Cart)= 0.00006855 RMS(Int)= 0.01114224 Iteration 41 RMS(Cart)= 0.00006804 RMS(Int)= 0.01110189 Iteration 42 RMS(Cart)= 0.00006753 RMS(Int)= 0.01106184 Iteration 43 RMS(Cart)= 0.00006702 RMS(Int)= 0.01102209 Iteration 44 RMS(Cart)= 0.00006652 RMS(Int)= 0.01098264 Iteration 45 RMS(Cart)= 0.00006603 RMS(Int)= 0.01094349 Iteration 46 RMS(Cart)= 0.00006554 RMS(Int)= 0.01090463 Iteration 47 RMS(Cart)= 0.00006506 RMS(Int)= 0.01086605 Iteration 48 RMS(Cart)= 0.00006458 RMS(Int)= 0.01082776 Iteration 49 RMS(Cart)= 0.00006411 RMS(Int)= 0.01078975 Iteration 50 RMS(Cart)= 0.00006365 RMS(Int)= 0.01075202 Iteration 51 RMS(Cart)= 0.00006319 RMS(Int)= 0.01071457 Iteration 52 RMS(Cart)= 0.00006273 RMS(Int)= 0.01067738 Iteration 53 RMS(Cart)= 0.00006228 RMS(Int)= 0.01064047 Iteration 54 RMS(Cart)= 0.00006184 RMS(Int)= 0.01060382 Iteration 55 RMS(Cart)= 0.00006140 RMS(Int)= 0.01056743 Iteration 56 RMS(Cart)= 0.00006096 RMS(Int)= 0.01053131 Iteration 57 RMS(Cart)= 0.00006053 RMS(Int)= 0.01049544 Iteration 58 RMS(Cart)= 0.00006010 RMS(Int)= 0.01045983 Iteration 59 RMS(Cart)= 0.00005968 RMS(Int)= 0.01042446 Iteration 60 RMS(Cart)= 0.00005926 RMS(Int)= 0.01038935 Iteration 61 RMS(Cart)= 0.00005885 RMS(Int)= 0.01035448 Iteration 62 RMS(Cart)= 0.00005844 RMS(Int)= 0.01031986 Iteration 63 RMS(Cart)= 0.00005804 RMS(Int)= 0.01028548 Iteration 64 RMS(Cart)= 0.00005764 RMS(Int)= 0.01025133 Iteration 65 RMS(Cart)= 0.00005724 RMS(Int)= 0.01021743 Iteration 66 RMS(Cart)= 0.00005685 RMS(Int)= 0.01018375 Iteration 67 RMS(Cart)= 0.00005646 RMS(Int)= 0.01015031 Iteration 68 RMS(Cart)= 0.00005608 RMS(Int)= 0.01011709 Iteration 69 RMS(Cart)= 0.00005570 RMS(Int)= 0.01008410 Iteration 70 RMS(Cart)= 0.00005533 RMS(Int)= 0.01005134 Iteration 71 RMS(Cart)= 0.00005496 RMS(Int)= 0.01001880 Iteration 72 RMS(Cart)= 0.00005459 RMS(Int)= 0.00998647 Iteration 73 RMS(Cart)= 0.00005422 RMS(Int)= 0.00995436 Iteration 74 RMS(Cart)= 0.00005386 RMS(Int)= 0.00992247 Iteration 75 RMS(Cart)= 0.00005351 RMS(Int)= 0.00989079 Iteration 76 RMS(Cart)= 0.00005316 RMS(Int)= 0.00985932 Iteration 77 RMS(Cart)= 0.00005281 RMS(Int)= 0.00982806 Iteration 78 RMS(Cart)= 0.00005246 RMS(Int)= 0.00979700 Iteration 79 RMS(Cart)= 0.00005212 RMS(Int)= 0.00976615 Iteration 80 RMS(Cart)= 0.00005178 RMS(Int)= 0.00973550 Iteration 81 RMS(Cart)= 0.00005144 RMS(Int)= 0.00970505 Iteration 82 RMS(Cart)= 0.00005111 RMS(Int)= 0.00967479 Iteration 83 RMS(Cart)= 0.00005078 RMS(Int)= 0.00964474 Iteration 84 RMS(Cart)= 0.00005046 RMS(Int)= 0.00961488 Iteration 85 RMS(Cart)= 0.00005014 RMS(Int)= 0.00958521 Iteration 86 RMS(Cart)= 0.00004982 RMS(Int)= 0.00955572 Iteration 87 RMS(Cart)= 0.00004950 RMS(Int)= 0.00952643 Iteration 88 RMS(Cart)= 0.00004919 RMS(Int)= 0.00949733 Iteration 89 RMS(Cart)= 0.00004888 RMS(Int)= 0.00946841 Iteration 90 RMS(Cart)= 0.00004857 RMS(Int)= 0.00943967 Iteration 91 RMS(Cart)= 0.00004827 RMS(Int)= 0.00941111 Iteration 92 RMS(Cart)= 0.00004797 RMS(Int)= 0.00938273 Iteration 93 RMS(Cart)= 0.00004767 RMS(Int)= 0.00935453 Iteration 94 RMS(Cart)= 0.00004737 RMS(Int)= 0.00932651 Iteration 95 RMS(Cart)= 0.00004708 RMS(Int)= 0.00929866 Iteration 96 RMS(Cart)= 0.00004679 RMS(Int)= 0.00927098 Iteration 97 RMS(Cart)= 0.00004650 RMS(Int)= 0.00924348 Iteration 98 RMS(Cart)= 0.00004622 RMS(Int)= 0.00921614 Iteration 99 RMS(Cart)= 0.00004594 RMS(Int)= 0.00918897 Iteration100 RMS(Cart)= 0.00004566 RMS(Int)= 0.00916197 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00845774 RMS(Int)= 0.00181111 Iteration 2 RMS(Cart)= 0.00217881 RMS(Int)= 0.00034730 Iteration 3 RMS(Cart)= 0.00039622 RMS(Int)= 0.00016024 Iteration 4 RMS(Cart)= 0.00001138 RMS(Int)= 0.00015987 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48311 -0.00727 -0.00064 0.00582 -0.00006 4.48305 R2 4.30132 -0.00428 0.00017 -0.07104 -0.00693 4.29439 R3 4.17956 0.00883 0.00100 -0.03611 -0.00261 4.17695 R4 3.48364 0.00661 0.00042 0.06320 0.00677 3.49042 R5 3.62046 0.00603 -0.00010 -0.05604 -0.00570 3.61476 R6 2.70962 0.00103 -0.00018 0.07024 0.00680 2.71642 R7 3.38917 0.01436 0.00083 -0.02465 -0.00164 3.38753 R8 3.41598 0.01378 0.00058 -0.00817 -0.00024 3.41574 R9 3.40289 0.01796 0.00068 -0.01388 -0.00071 3.40218 R10 3.43519 0.01713 0.00039 -0.00071 0.00032 3.43551 A1 1.54496 -0.00656 -0.00086 0.03193 0.00193 1.54689 A2 1.48430 0.00720 -0.00023 -0.02707 -0.00294 1.48135 A3 2.39084 -0.01425 0.00331 -0.26618 -0.02356 2.36727 A4 3.10989 0.01579 -0.00323 0.24992 0.02196 3.13185 A5 1.78439 0.01177 -0.00100 0.05881 0.00475 1.78914 A6 1.58140 0.01419 0.00009 0.08939 0.00869 1.59010 A7 1.85384 -0.00650 -0.00152 0.04437 0.00287 1.85672 A8 1.65378 -0.00549 -0.00017 0.05341 0.00533 1.65912 A9 2.02451 0.00433 0.00066 -0.02925 -0.00227 2.02224 A10 1.97792 -0.00065 0.00111 -0.06035 -0.00490 1.97302 A11 2.14088 0.00228 -0.00055 0.04186 0.00326 2.14414 A12 2.08748 -0.00382 0.00020 -0.01994 -0.00147 2.08601 A13 1.90924 -0.00100 -0.00067 0.05469 0.00484 1.91408 A14 2.16810 -0.00845 -0.00033 -0.00969 -0.00133 2.16677 A15 2.15396 0.00133 -0.00023 -0.04402 -0.00459 2.14937 A16 2.11650 -0.00710 -0.00029 0.00898 0.00048 2.11698 A17 2.04198 0.00169 0.00058 -0.05074 -0.00437 2.03761 A18 1.79965 0.00788 0.00013 0.04655 0.00479 1.80444 D1 -1.07980 -0.00304 -0.00043 -0.04732 -0.00471 -1.08450 D2 1.15029 -0.00110 0.00038 -0.05265 -0.00446 1.14583 D3 0.68595 -0.00588 -0.00194 -0.04694 -0.00664 0.67932 D4 2.91604 -0.00394 -0.00113 -0.05227 -0.00639 2.90965 D5 -2.83143 0.00027 0.00054 0.07470 0.00793 -2.82350 D6 -0.60134 0.00221 0.00135 0.06937 0.00818 -0.59317 D7 -1.39367 -0.00233 0.00216 0.06005 0.00817 -1.38550 D8 1.06768 0.00192 0.00143 0.06270 0.00771 1.07539 D9 -2.46298 -0.00388 -0.00168 0.01512 -0.00012 -2.46310 D10 -0.00163 0.00038 -0.00241 0.01777 -0.00058 -0.00221 D11 0.06477 -0.00297 0.00182 0.02692 0.00457 0.06935 D12 2.52612 0.00129 0.00110 0.02957 0.00411 2.53023 D13 2.35416 0.00310 -0.00057 0.07094 0.00649 2.36066 D14 0.13081 -0.00368 -0.00113 0.04463 0.00330 0.13411 D15 -0.17429 0.00834 0.00142 -0.09268 -0.00787 -0.18216 D16 -2.39764 0.00156 0.00086 -0.11899 -0.01106 -2.40870 Item Value Threshold Converged? Maximum Force 0.017957 0.000450 NO RMS Force 0.007724 0.000300 NO Maximum Displacement 0.040095 0.001800 NO RMS Displacement 0.011041 0.001200 NO Predicted change in Energy=-7.876754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:56 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.996069 0.353565 0.020291 2 17 0 -0.963427 -1.858047 0.877994 3 17 0 -3.164875 0.031604 -0.577080 4 17 0 1.104906 -0.044275 -0.539412 5 6 0 -1.029045 2.051323 0.747010 6 6 0 -1.025945 2.130078 -0.688294 7 17 0 0.343303 2.885378 -1.580460 8 17 0 -2.493850 2.863785 -1.470617 9 17 0 -2.467730 2.449324 1.739587 10 17 0 0.474392 2.457598 1.664501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.372330 0.000000 3 Cl 2.272494 3.245673 0.000000 4 Cl 2.210348 3.094642 4.270621 0.000000 5 C 1.847049 3.912114 3.224011 3.255788 0.000000 6 C 1.912847 4.285126 2.998497 3.048032 1.437466 7 Cl 3.281219 5.500147 4.632290 3.201044 2.827738 8 Cl 3.281365 5.491254 3.044656 4.719640 2.779141 9 Cl 3.084472 4.643136 3.420281 4.916868 1.792604 10 Cl 3.048383 4.616353 4.914713 3.393250 1.807532 6 7 8 9 10 6 C 0.000000 7 Cl 1.800355 0.000000 8 Cl 1.817994 2.839361 0.000000 9 Cl 2.841701 4.372043 3.236954 0.000000 10 Cl 2.809613 3.275660 4.336406 2.943092 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4948543 0.4132792 0.3554885 Leave Link 202 at Sat Feb 6 19:44:56 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1887.9439369465 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 19:44:56 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:44:56 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:44:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= -4783.15949484474 Leave Link 401 at Sat Feb 6 19:44:58 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.01220508093 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.01220508093 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.66D-04 MaxDP=3.84D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.40D-05 CP: 1.00D+00 E= -4783.01228334335 Delta-E= -0.000078262425 Rises=F Damp=T DIIS: error= 6.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.01228334335 IErMin= 2 ErrMin= 6.66D-04 ErrMax= 6.66D-04 EMaxC= 1.00D-01 BMatC= 9.74D-05 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 Coeff-Com: -0.896D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.890D+00 0.189D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=2.64D-03 DE=-7.83D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 9.96D-05 CP: 1.00D+00 2.01D+00 E= -4783.01213899490 Delta-E= 0.000144348456 Rises=F Damp=F DIIS: error= 3.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.01228334335 IErMin= 2 ErrMin= 6.66D-04 ErrMax= 3.24D-03 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 9.74D-05 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.826D+00 0.166D+01 0.163D+00 Coeff-En: 0.000D+00 0.821D+00 0.179D+00 Coeff: -0.123D+00 0.947D+00 0.177D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=3.54D-03 DE= 1.44D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 4.56D-05 CP: 1.00D+00 2.13D+00 -2.14D-01 E= -4783.01225687489 Delta-E= -0.000117879992 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4783.01228334335 IErMin= 2 ErrMin= 6.66D-04 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 9.74D-05 IDIUse=3 WtCom= 1.69D-01 WtEn= 8.31D-01 Coeff-Com: -0.440D+00 0.871D+00 0.286D+00 0.283D+00 Coeff-En: 0.000D+00 0.000D+00 0.400D+00 0.600D+00 Coeff: -0.742D-01 0.147D+00 0.381D+00 0.547D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=3.28D-03 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 2.21D+00 3.64D-01 -2.89D-02 E= -4783.01235447615 Delta-E= -0.000097601266 Rises=F Damp=F DIIS: error= 8.98D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.01235447615 IErMin= 2 ErrMin= 6.66D-04 ErrMax= 8.98D-04 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 9.74D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03 Coeff-Com: 0.685D-01-0.141D+00 0.219D+00 0.452D+00 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.253D+00 0.747D+00 Coeff: 0.679D-01-0.139D+00 0.217D+00 0.450D+00 0.404D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=1.82D-03 DE=-9.76D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 6.78D-06 CP: 1.00D+00 2.20D+00 3.01D-01 5.16D-01 5.70D-01 E= -4783.01237871259 Delta-E= -0.000024236436 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.01237871259 IErMin= 6 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D+00-0.346D+00 0.684D-01 0.236D+00 0.283D+00 0.586D+00 Coeff: 0.173D+00-0.346D+00 0.684D-01 0.236D+00 0.283D+00 0.586D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=1.84D-04 DE=-2.42D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-06 CP: 1.00D+00 2.22D+00 3.14D-01 5.55D-01 7.13D-01 CP: 8.45D-01 E= -4783.01237898181 Delta-E= -0.000000269223 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.01237898181 IErMin= 6 ErrMin= 1.86D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-01-0.174D+00-0.932D-02 0.436D-01 0.765D-01 0.333D+00 Coeff-Com: 0.643D+00 Coeff: 0.872D-01-0.174D+00-0.932D-02 0.436D-01 0.765D-01 0.333D+00 Coeff: 0.643D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=6.98D-05 DE=-2.69D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 2.23D+00 3.16D-01 5.87D-01 7.61D-01 CP: 1.01D+00 9.66D-01 E= -4783.01237904689 Delta-E= -0.000000065078 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.01237904689 IErMin= 8 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-03-0.630D-03-0.217D-01-0.376D-01-0.318D-01 0.134D-01 Coeff-Com: 0.285D+00 0.793D+00 Coeff: 0.529D-03-0.630D-03-0.217D-01-0.376D-01-0.318D-01 0.134D-01 Coeff: 0.285D+00 0.793D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.97D-05 DE=-6.51D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 2.23D+00 3.17D-01 5.98D-01 7.94D-01 CP: 1.08D+00 1.13D+00 1.11D+00 E= -4783.01237905482 Delta-E= -0.000000007925 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.01237905482 IErMin= 8 ErrMin= 2.92D-06 ErrMax= 7.70D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.260D-01-0.608D-02-0.221D-01-0.225D-01-0.427D-01 Coeff-Com: 0.150D-01 0.295D+00 0.771D+00 Coeff: -0.130D-01 0.260D-01-0.608D-02-0.221D-01-0.225D-01-0.427D-01 Coeff: 0.150D-01 0.295D+00 0.771D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=8.64D-06 DE=-7.93D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 1.00D+00 2.24D+00 3.20D-01 5.98D-01 8.01D-01 CP: 1.10D+00 1.21D+00 1.28D+00 1.12D+00 E= -4783.01237905771 Delta-E= -0.000000002892 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.01237905771 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.138D-01-0.107D-02-0.768D-02-0.882D-02-0.236D-01 Coeff-Com: -0.205D-01 0.688D-01 0.389D+00 0.597D+00 Coeff: -0.693D-02 0.138D-01-0.107D-02-0.768D-02-0.882D-02-0.236D-01 Coeff: -0.205D-01 0.688D-01 0.389D+00 0.597D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.60D-06 DE=-2.89D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 9.24D-08 CP: 1.00D+00 2.24D+00 3.20D-01 5.98D-01 8.02D-01 CP: 1.10D+00 1.22D+00 1.35D+00 1.26D+00 1.03D+00 E= -4783.01237905799 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.01237905799 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.468D-02 0.152D-02 0.535D-02 0.464D-02 0.657D-02 Coeff-Com: -0.929D-02-0.734D-01-0.139D+00 0.148D+00 0.106D+01 Coeff: 0.233D-02-0.468D-02 0.152D-02 0.535D-02 0.464D-02 0.657D-02 Coeff: -0.929D-02-0.734D-01-0.139D+00 0.148D+00 0.106D+01 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.64D-06 DE=-2.78D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 1.00D+00 2.24D+00 3.20D-01 5.99D-01 8.03D-01 CP: 1.10D+00 1.24D+00 1.39D+00 1.40D+00 1.44D+00 CP: 1.54D+00 E= -4783.01237905812 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.01237905812 IErMin=12 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 8.33D-12 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.455D-02 0.810D-03 0.349D-02 0.356D-02 0.714D-02 Coeff-Com: 0.365D-03-0.391D-01-0.136D+00-0.864D-01 0.407D+00 0.841D+00 Coeff: 0.228D-02-0.455D-02 0.810D-03 0.349D-02 0.356D-02 0.714D-02 Coeff: 0.365D-03-0.391D-01-0.136D+00-0.864D-01 0.407D+00 0.841D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=2.36D-06 DE=-1.30D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 2.24D+00 3.20D-01 5.99D-01 8.03D-01 CP: 1.11D+00 1.24D+00 1.41D+00 1.46D+00 1.63D+00 CP: 1.96D+00 1.32D+00 E= -4783.01237905815 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.01237905815 IErMin=13 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 5.88D-12 BMatP= 8.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-03-0.970D-03-0.813D-04-0.124D-04 0.414D-03 0.185D-02 Coeff-Com: 0.362D-02 0.559D-02-0.288D-01-0.113D+00-0.150D+00 0.495D+00 Coeff-Com: 0.786D+00 Coeff: 0.488D-03-0.970D-03-0.813D-04-0.124D-04 0.414D-03 0.185D-02 Coeff: 0.362D-02 0.559D-02-0.288D-01-0.113D+00-0.150D+00 0.495D+00 Coeff: 0.786D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=1.49D-06 DE=-3.00D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 2.24D+00 3.20D-01 5.99D-01 8.03D-01 CP: 1.11D+00 1.24D+00 1.42D+00 1.49D+00 1.74D+00 CP: 2.23D+00 1.76D+00 1.08D+00 E= -4783.01237905816 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.01237905816 IErMin=14 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 5.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.278D-03-0.158D-03-0.530D-03-0.349D-03-0.195D-03 Coeff-Com: 0.136D-02 0.790D-02 0.914D-02-0.333D-01-0.123D+00 0.682D-01 Coeff-Com: 0.328D+00 0.743D+00 Coeff: -0.138D-03 0.278D-03-0.158D-03-0.530D-03-0.349D-03-0.195D-03 Coeff: 0.136D-02 0.790D-02 0.914D-02-0.333D-01-0.123D+00 0.682D-01 Coeff: 0.328D+00 0.743D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=3.79D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.86D-09 CP: 1.00D+00 2.24D+00 3.20D-01 5.99D-01 8.03D-01 CP: 1.11D+00 1.24D+00 1.42D+00 1.49D+00 1.77D+00 CP: 2.31D+00 1.90D+00 1.29D+00 1.06D+00 E= -4783.01237905816 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.01237905816 IErMin=15 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 1.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.504D-03-0.657D-04-0.306D-03-0.348D-03-0.672D-03 Coeff-Com: -0.475D-03 0.269D-02 0.147D-01 0.176D-01-0.211D-01-0.117D+00 Coeff-Com: -0.596D-01 0.387D+00 0.778D+00 Coeff: -0.252D-03 0.504D-03-0.657D-04-0.306D-03-0.348D-03-0.672D-03 Coeff: -0.475D-03 0.269D-02 0.147D-01 0.176D-01-0.211D-01-0.117D+00 Coeff: -0.596D-01 0.387D+00 0.778D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=9.53D-09 MaxDP=1.58D-07 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.01237906 A.U. after 15 cycles Convg = 0.9532D-08 -V/T = 2.0035 KE= 4.766378763904D+03 PE=-1.517674779700D+04 EE= 3.739412717091D+03 Leave Link 502 at Sat Feb 6 19:45:40 2010, MaxMem= 33554432 cpu: 40.7 (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 19:45:40 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 19:45:40 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 19:45:48 2010, MaxMem= 33554432 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.96978339D+00 4.70811697D-01 2.09039087D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.013887647 -0.015047909 -0.014389483 2 17 -0.004062869 0.009067524 0.004218834 3 17 0.003867668 -0.006566814 0.004190835 4 17 0.009218942 0.002524760 -0.003506441 5 6 0.009801106 -0.013450794 -0.006819914 6 6 -0.008459833 0.002811583 0.011083025 7 17 0.020009521 0.002557512 -0.002914881 8 17 -0.015100318 0.005892217 -0.005630234 9 17 -0.011420834 0.005776312 0.006508067 10 17 0.010034263 0.006435608 0.007260191 ------------------------------------------------------------------- Cartesian Forces: Max 0.020009521 RMS 0.009235479 Leave Link 716 at Sat Feb 6 19:45:48 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017742921 RMS 0.007553245 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 = .75532D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 17 18 DE= -7.69D-04 DEPred=-7.88D-04 R= 9.76D-01 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 2.0182D+00 1.3930D-01 Trust test= 9.76D-01 RLast= 4.64D-02 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00648 0.02319 0.04415 0.05335 Eigenvalues --- 0.05632 0.06144 0.08098 0.08969 0.10106 Eigenvalues --- 0.11329 0.12266 0.13489 0.16378 0.17181 Eigenvalues --- 0.25041 0.25786 0.28816 0.29461 0.29548 Eigenvalues --- 0.30815 0.34632 0.43106 0.679491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.00049942D-03 EMin= 2.92867298D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00487316 RMS(Int)= 0.03214965 New curvilinear step failed, DQL= 4.43D+00 SP=-6.91D-02. Iteration 1 RMS(Cart)= 0.00459104 RMS(Int)= 0.03152697 New curvilinear step failed, DQL= 4.43D+00 SP=-6.27D-02. Iteration 1 RMS(Cart)= 0.00434172 RMS(Int)= 0.03027044 New curvilinear step failed, DQL= 4.43D+00 SP=-5.52D-02. Iteration 1 RMS(Cart)= 0.00403965 RMS(Int)= 0.02852655 New curvilinear step failed, DQL= 4.43D+00 SP=-4.90D-02. Iteration 1 RMS(Cart)= 0.00374343 RMS(Int)= 0.02600639 New curvilinear step failed, DQL= 4.43D+00 SP=-4.23D-02. Iteration 1 RMS(Cart)= 0.00345449 RMS(Int)= 0.02303249 New curvilinear step failed, DQL= 4.44D+00 SP=-3.51D-02. Iteration 1 RMS(Cart)= 0.00317495 RMS(Int)= 0.01986377 New curvilinear step failed, DQL= 4.44D+00 SP=-2.75D-02. Iteration 1 RMS(Cart)= 0.00290738 RMS(Int)= 0.01677367 New curvilinear step failed, DQL= 4.44D+00 SP=-1.96D-02. Iteration 1 RMS(Cart)= 0.00265542 RMS(Int)= 0.01414069 Iteration 2 RMS(Cart)= 0.00020509 RMS(Int)= 0.01401746 Iteration 3 RMS(Cart)= 0.00020133 RMS(Int)= 0.01389636 New curvilinear step failed, DQL= 4.44D+00 SP=-1.11D-02. Iteration 1 RMS(Cart)= 0.00242401 RMS(Int)= 0.01252979 Iteration 2 RMS(Cart)= 0.00005254 RMS(Int)= 0.01249964 Iteration 3 RMS(Cart)= 0.00005227 RMS(Int)= 0.01246964 Iteration 4 RMS(Cart)= 0.00005200 RMS(Int)= 0.01243980 Iteration 5 RMS(Cart)= 0.00005173 RMS(Int)= 0.01241011 Iteration 6 RMS(Cart)= 0.00005146 RMS(Int)= 0.01238057 Iteration 7 RMS(Cart)= 0.00005120 RMS(Int)= 0.01235119 Iteration 8 RMS(Cart)= 0.00005094 RMS(Int)= 0.01232196 Iteration 9 RMS(Cart)= 0.00005068 RMS(Int)= 0.01229287 Iteration 10 RMS(Cart)= 0.00005042 RMS(Int)= 0.01226394 Iteration 11 RMS(Cart)= 0.00005016 RMS(Int)= 0.01223515 Iteration 12 RMS(Cart)= 0.00004991 RMS(Int)= 0.01220651 Iteration 13 RMS(Cart)= 0.00004966 RMS(Int)= 0.01217801 Iteration 14 RMS(Cart)= 0.00004941 RMS(Int)= 0.01214966 Iteration 15 RMS(Cart)= 0.00004916 RMS(Int)= 0.01212145 Iteration 16 RMS(Cart)= 0.00004892 RMS(Int)= 0.01209338 Iteration 17 RMS(Cart)= 0.00004867 RMS(Int)= 0.01206545 Iteration 18 RMS(Cart)= 0.00004843 RMS(Int)= 0.01203766 Iteration 19 RMS(Cart)= 0.00004819 RMS(Int)= 0.01201001 Iteration 20 RMS(Cart)= 0.00004795 RMS(Int)= 0.01198249 Iteration 21 RMS(Cart)= 0.00004771 RMS(Int)= 0.01195512 Iteration 22 RMS(Cart)= 0.00004748 RMS(Int)= 0.01192787 Iteration 23 RMS(Cart)= 0.00004724 RMS(Int)= 0.01190076 Iteration 24 RMS(Cart)= 0.00004701 RMS(Int)= 0.01187379 Iteration 25 RMS(Cart)= 0.00004678 RMS(Int)= 0.01184695 Iteration 26 RMS(Cart)= 0.00004655 RMS(Int)= 0.01182024 Iteration 27 RMS(Cart)= 0.00004633 RMS(Int)= 0.01179365 Iteration 28 RMS(Cart)= 0.00004610 RMS(Int)= 0.01176720 Iteration 29 RMS(Cart)= 0.00004588 RMS(Int)= 0.01174088 Iteration 30 RMS(Cart)= 0.00004566 RMS(Int)= 0.01171468 Iteration 31 RMS(Cart)= 0.00004543 RMS(Int)= 0.01168861 Iteration 32 RMS(Cart)= 0.00004522 RMS(Int)= 0.01166267 Iteration 33 RMS(Cart)= 0.00004500 RMS(Int)= 0.01163685 Iteration 34 RMS(Cart)= 0.00004478 RMS(Int)= 0.01161115 Iteration 35 RMS(Cart)= 0.00004457 RMS(Int)= 0.01158558 Iteration 36 RMS(Cart)= 0.00004435 RMS(Int)= 0.01156013 Iteration 37 RMS(Cart)= 0.00004414 RMS(Int)= 0.01153480 Iteration 38 RMS(Cart)= 0.00004393 RMS(Int)= 0.01150959 Iteration 39 RMS(Cart)= 0.00004372 RMS(Int)= 0.01148450 Iteration 40 RMS(Cart)= 0.00004351 RMS(Int)= 0.01145953 Iteration 41 RMS(Cart)= 0.00004330 RMS(Int)= 0.01143468 Iteration 42 RMS(Cart)= 0.00004310 RMS(Int)= 0.01140994 Iteration 43 RMS(Cart)= 0.00004289 RMS(Int)= 0.01138532 Iteration 44 RMS(Cart)= 0.00004269 RMS(Int)= 0.01136082 Iteration 45 RMS(Cart)= 0.00004248 RMS(Int)= 0.01133643 Iteration 46 RMS(Cart)= 0.00004228 RMS(Int)= 0.01131215 Iteration 47 RMS(Cart)= 0.00004208 RMS(Int)= 0.01128798 Iteration 48 RMS(Cart)= 0.00004188 RMS(Int)= 0.01126393 Iteration 49 RMS(Cart)= 0.00004167 RMS(Int)= 0.01123998 Iteration 50 RMS(Cart)= 0.00004147 RMS(Int)= 0.01121614 Iteration 51 RMS(Cart)= 0.00004127 RMS(Int)= 0.01119240 Iteration 52 RMS(Cart)= 0.00004106 RMS(Int)= 0.01116875 Iteration 53 RMS(Cart)= 0.00004085 RMS(Int)= 0.01114518 Iteration 54 RMS(Cart)= 0.00004063 RMS(Int)= 0.01112162 New curvilinear step failed, DQL= 4.44D+00 SP=-2.86D-03. Iteration 1 RMS(Cart)= 0.04958973 RMS(Int)= 0.61668266 Iteration 2 RMS(Cart)= 0.03627535 RMS(Int)= 0.67814460 Iteration 3 RMS(Cart)= 0.03836434 RMS(Int)= 0.67373495 Iteration 4 RMS(Cart)= 0.38245517 RMS(Int)= 0.59713053 Iteration 5 RMS(Cart)= 0.14628202 RMS(Int)= 0.58714093 Iteration 6 RMS(Cart)= 0.07335944 RMS(Int)= 0.58651057 Iteration 7 RMS(Cart)= 0.03313821 RMS(Int)= 0.58767413 Iteration 8 RMS(Cart)= 0.02513686 RMS(Int)= 0.58886972 Iteration 9 RMS(Cart)= 0.02606710 RMS(Int)= 0.59045765 Iteration 10 RMS(Cart)= 0.02626114 RMS(Int)= 0.59255399 Iteration 11 RMS(Cart)= 0.02686217 RMS(Int)= 0.59493525 Iteration 12 RMS(Cart)= 0.02665562 RMS(Int)= 0.59747490 Iteration 13 RMS(Cart)= 0.02594962 RMS(Int)= 0.60014497 Iteration 14 RMS(Cart)= 0.02551210 RMS(Int)= 0.60294524 Iteration 15 RMS(Cart)= 0.02549052 RMS(Int)= 0.60588471 Iteration 16 RMS(Cart)= 0.02571412 RMS(Int)= 0.60897538 Iteration 17 RMS(Cart)= 0.02601490 RMS(Int)= 0.61222660 Iteration 18 RMS(Cart)= 0.02630606 RMS(Int)= 0.61564304 Iteration 19 RMS(Cart)= 0.02658202 RMS(Int)= 0.61922607 Iteration 20 RMS(Cart)= 0.02688160 RMS(Int)= 0.62297716 Iteration 21 RMS(Cart)= 0.02724704 RMS(Int)= 0.62690159 Iteration 22 RMS(Cart)= 0.02770534 RMS(Int)= 0.63101007 Iteration 23 RMS(Cart)= 0.02827051 RMS(Int)= 0.63531844 Iteration 24 RMS(Cart)= 0.02895457 RMS(Int)= 0.63984678 Iteration 25 RMS(Cart)= 0.02977773 RMS(Int)= 0.64461989 Iteration 26 RMS(Cart)= 0.03077400 RMS(Int)= 0.64966941 Iteration 27 RMS(Cart)= 0.03199380 RMS(Int)= 0.65503733 Iteration 28 RMS(Cart)= 0.03350724 RMS(Int)= 0.66078076 Iteration 29 RMS(Cart)= 0.03541153 RMS(Int)= 0.66697831 Iteration 30 RMS(Cart)= 0.03784557 RMS(Int)= 0.67374004 Iteration 31 RMS(Cart)= 0.04101541 RMS(Int)= 0.68122391 Iteration 32 RMS(Cart)= 0.04523766 RMS(Int)= 0.68966466 Iteration 33 RMS(Cart)= 0.05101633 RMS(Int)= 0.69942690 Iteration 34 RMS(Cart)= 0.05918552 RMS(Int)= 0.71111047 Iteration 35 RMS(Cart)= 0.07118721 RMS(Int)= 0.72578066 Iteration 36 RMS(Cart)= 0.08963800 RMS(Int)= 0.74553754 Iteration 37 RMS(Cart)= 0.11953570 RMS(Int)= 0.77514689 Iteration 38 RMS(Cart)= 0.17092722 RMS(Int)= 0.82781427 Iteration 39 RMS(Cart)= 0.26541622 RMS(Int)= 0.98817189 Iteration 40 RMS(Cart)= 0.50261346 RMS(Int)= 1.26158727 Iteration 41 RMS(Cart)= 0.81197797 RMS(Int)= 1.88031349 Iteration 42 RMS(Cart)= 1.68722864 RMS(Int)= 3.25059531 Iteration 43 RMS(Cart)= 2.92164768 RMS(Int)= 6.19791033 Iteration 44 RMS(Cart)= 5.77451797 RMS(Int)= 12.25485911 Iteration 45 RMS(Cart)= 11.51584733 RMS(Int)= 24.44761579 Iteration 46 RMS(Cart)= 23.29190412 RMS(Int)= 48.86141349 Iteration 47 RMS(Cart)= 46.54811238 RMS(Int)= 97.73632180 Iteration 48 RMS(Cart)= 93.30173545 RMS(Int)=195.52667543 Iteration 49 RMS(Cart)=187.31653581 RMS(Int)=391.20338996 Iteration 50 RMS(Cart)=375.55228419 RMS(Int)=782.74068594 Iteration 51 RMS(Cart)=752.92369929 RMS(Int)=************ Iteration 52 RMS(Cart)=************ RMS(Int)=************ Iteration 53 RMS(Cart)=************ RMS(Int)=************ Iteration 54 RMS(Cart)=************ RMS(Int)=************ Iteration 55 RMS(Cart)=************ RMS(Int)=************ Iteration 56 RMS(Cart)=************ RMS(Int)=************ Iteration 57 RMS(Cart)=************ RMS(Int)=************ Iteration 58 RMS(Cart)=************ RMS(Int)=************ Iteration 59 RMS(Cart)=************ RMS(Int)=************ Iteration 60 RMS(Cart)=************ RMS(Int)=************ Iteration 61 RMS(Cart)=************ RMS(Int)=************ Iteration 62 RMS(Cart)=************ RMS(Int)=************ Iteration 63 RMS(Cart)=************ RMS(Int)=************ Iteration 64 RMS(Cart)=************ RMS(Int)=************ Iteration 65 RMS(Cart)=************ RMS(Int)=************ Iteration 66 RMS(Cart)=************ RMS(Int)=************ Iteration 67 RMS(Cart)=************ RMS(Int)=************ Iteration 68 RMS(Cart)=************ RMS(Int)=************ Iteration 69 RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48305 -0.00698 -0.00011 -0.02138 -0.01232 4.47073 R2 4.29439 -0.00386 -0.01386 -0.01492 -0.02711 4.26728 R3 4.17695 0.00919 -0.00522 0.02283 0.01785 4.19481 R4 3.49042 0.00576 0.01355 -0.03178 -0.01718 3.47324 R5 3.61476 0.00594 -0.01141 0.02306 0.01234 3.62710 R6 2.71642 -0.00071 0.01361 0.00256 0.01747 2.73388 R7 3.38753 0.01406 -0.00327 0.01811 0.01490 3.40243 R8 3.41574 0.01347 -0.00048 0.02076 0.02029 3.43603 R9 3.40218 0.01774 -0.00142 0.02143 0.02193 3.42411 R10 3.43551 0.01699 0.00064 0.02207 0.02316 3.45867 A1 1.54689 -0.00589 0.00386 -0.00458 -0.00116 1.54572 A2 1.48135 0.00770 -0.00589 0.01730 0.01236 1.49371 A3 2.36727 -0.01375 -0.04713 -0.03993 -0.08762 2.27965 A4 3.13185 0.01566 0.04392 0.03914 -0.06386 3.06799 A5 1.78914 0.01146 0.00951 0.01460 0.02354 1.81268 A6 1.59010 0.01332 0.01738 0.02111 0.03838 1.62847 A7 1.85672 -0.00677 0.00574 0.00228 0.00806 1.86478 A8 1.65912 -0.00591 0.01067 -0.01068 0.00032 1.65944 A9 2.02224 0.00427 -0.00455 0.01599 0.01118 2.03342 A10 1.97302 -0.00019 -0.00980 0.02155 0.01179 1.98480 A11 2.14414 0.00186 0.00652 -0.01758 -0.01175 2.13238 A12 2.08601 -0.00347 -0.00294 -0.00649 -0.00936 2.07665 A13 1.91408 -0.00133 0.00968 -0.00899 0.00067 1.91475 A14 2.16677 -0.00800 -0.00266 -0.01124 -0.01356 2.15321 A15 2.14937 0.00144 -0.00918 0.00823 -0.00086 2.14851 A16 2.11698 -0.00719 0.00095 -0.01705 -0.01650 2.10048 A17 2.03761 0.00211 -0.00873 0.00926 0.00080 2.03842 A18 1.80444 0.00734 0.00958 0.01606 0.02508 1.82952 D1 -1.08450 -0.00286 -0.00942 -0.02395 -0.03183 -1.11633 D2 1.14583 -0.00105 -0.00892 -0.00194 -0.00886 1.13697 D3 0.67932 -0.00507 -0.01327 -0.03195 -0.04636 0.63296 D4 2.90965 -0.00327 -0.01278 -0.00995 -0.02339 2.88626 D5 -2.82350 -0.00060 0.01586 -0.03365 -0.01787 -2.84137 D6 -0.59317 0.00120 0.01635 -0.01164 0.00510 -0.58807 D7 -1.38550 -0.00211 0.01634 -0.26230 -3.13643 1.76126 D8 1.07539 0.00198 0.01541 -0.23205 -3.10740 -2.03202 D9 -2.46310 -0.00354 -0.00023 -0.03009 -0.03067 -2.49377 D10 -0.00221 0.00056 -0.00116 0.00016 -0.00165 -0.00386 D11 0.06935 -0.00338 0.00914 -0.04284 -0.03347 0.03588 D12 2.53023 0.00071 0.00822 -0.01259 -0.00444 2.52579 D13 2.36066 0.00233 0.01298 -0.01398 -0.00146 2.35920 D14 0.13411 -0.00398 0.00659 -0.03169 -0.02441 0.10970 D15 -0.18216 0.00860 -0.01573 0.05368 0.03665 -0.14551 D16 -2.40870 0.00229 -0.02212 0.03597 0.01369 -2.39501 Item Value Threshold Converged? Maximum Force 0.017743 0.000450 NO RMS Force 0.007553 0.000300 NO Maximum Displacement 0.177641 0.001800 NO RMS Displacement 0.049590 0.001200 NO Predicted change in Energy=-7.150191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:45:48 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 -1.008045 0.350984 -0.021616 2 17 0 -0.956709 -1.795443 0.971998 3 17 0 -3.163791 -0.021932 -0.581010 4 17 0 1.094607 -0.057021 -0.604609 5 6 0 -1.034200 2.022592 0.742018 6 6 0 -1.026907 2.146630 -0.699345 7 17 0 0.383154 2.907356 -1.545649 8 17 0 -2.502002 2.908936 -1.469278 9 17 0 -2.481394 2.431122 1.732221 10 17 0 0.476945 2.427110 1.668791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.365810 0.000000 3 Cl 2.258147 3.229301 0.000000 4 Cl 2.219796 3.117001 4.258608 0.000000 5 C 1.837959 3.825741 3.235064 3.266499 0.000000 6 C 1.919379 4.282319 3.046792 3.060371 1.446709 7 Cl 3.285292 5.500009 4.700220 3.190494 2.832864 8 Cl 3.297081 5.520773 3.133205 4.741323 2.798191 9 Cl 3.094135 4.557023 3.440084 4.943623 1.800491 10 Cl 3.061531 4.513407 4.930961 3.423560 1.818269 6 7 8 9 10 6 C 0.000000 7 Cl 1.811961 0.000000 8 Cl 1.830249 2.886167 0.000000 9 Cl 2.847628 4.379139 3.237024 0.000000 10 Cl 2.819275 3.251470 4.353591 2.959021 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4915827 0.4132030 0.3545411 Leave Link 202 at Sat Feb 6 19:45:48 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1883.6584466168 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 19:45:48 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:45:49 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:45:49 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= -4783.16872459103 Leave Link 401 at Sat Feb 6 19:45:50 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.01517600408 DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.01517600408 IErMin= 1 ErrMin= 4.09D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 GapD= 0.083 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.01D-03 MaxDP=2.47D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.54D-04 CP: 9.99D-01 E= -4783.01632473699 Delta-E= -0.001148732915 Rises=F Damp=T DIIS: error= 2.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.01632473699 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.654D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.640D+00 0.164D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.23D-04 MaxDP=2.10D-02 DE=-1.15D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 6.21D-04 CP: 1.00D+00 1.54D+00 E= -4783.00801095518 Delta-E= 0.008313781816 Rises=F Damp=F DIIS: error= 2.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.01632473699 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.13D-02 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.45D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.924D+00 0.763D-01 Coeff: 0.000D+00 0.924D+00 0.763D-01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.31D-04 MaxDP=1.91D-02 DE= 8.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 9.43D-05 CP: 9.99D-01 1.90D+00 2.16D-01 E= -4783.01780538230 Delta-E= -0.009794427124 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.01780538230 IErMin= 4 ErrMin= 4.92D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.270D+00 0.530D+00 0.661D-01 0.675D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.269D+00 0.527D+00 0.658D-01 0.676D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.76D-03 DE=-9.79D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.53D-05 CP: 9.99D-01 2.02D+00 2.33D-01 7.88D-01 E= -4783.01785274699 Delta-E= -0.000047364694 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.01785274699 IErMin= 5 ErrMin= 2.45D-04 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 3.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.620D-01 0.118D+00 0.123D-01 0.295D+00 0.637D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.619D-01 0.118D+00 0.122D-01 0.294D+00 0.638D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=7.96D-04 DE=-4.74D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 9.99D-01 2.03D+00 2.41D-01 9.04D-01 9.65D-01 E= -4783.01785872284 Delta-E= -0.000005975849 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.01785872284 IErMin= 6 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 4.76D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.508D-01-0.101D+00-0.177D-01-0.295D-01 0.369D+00 0.728D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.507D-01-0.101D+00-0.177D-01-0.294D-01 0.369D+00 0.729D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=4.14D-04 DE=-5.98D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.56D-06 CP: 9.99D-01 2.05D+00 2.43D-01 9.58D-01 1.20D+00 CP: 9.68D-01 E= -4783.01786156239 Delta-E= -0.000002839548 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.01786156239 IErMin= 7 ErrMin= 6.17D-05 ErrMax= 6.17D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.502D-01-0.974D-02-0.428D-01 0.403D-01 0.254D+00 Coeff-Com: 0.783D+00 Coeff: 0.255D-01-0.502D-01-0.974D-02-0.428D-01 0.403D-01 0.254D+00 Coeff: 0.783D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.35D-04 DE=-2.84D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 9.99D-01 2.05D+00 2.42D-01 9.81D-01 1.28D+00 CP: 1.13D+00 1.12D+00 E= -4783.01786200141 Delta-E= -0.000000439019 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.01786200141 IErMin= 8 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-03 0.167D-02-0.829D-04-0.143D-01-0.735D-01-0.491D-01 Coeff-Com: 0.389D+00 0.747D+00 Coeff: -0.659D-03 0.167D-02-0.829D-04-0.143D-01-0.735D-01-0.491D-01 Coeff: 0.389D+00 0.747D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=6.60D-05 DE=-4.39D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 9.99D-01 2.06D+00 2.42D-01 9.89D-01 1.31D+00 CP: 1.20D+00 1.33D+00 1.05D+00 E= -4783.01786210632 Delta-E= -0.000000104910 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.01786210632 IErMin= 9 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02 0.112D-01 0.222D-02 0.263D-03-0.472D-01-0.722D-01 Coeff-Com: 0.594D-01 0.354D+00 0.698D+00 Coeff: -0.557D-02 0.112D-01 0.222D-02 0.263D-03-0.472D-01-0.722D-01 Coeff: 0.594D-01 0.354D+00 0.698D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=3.10D-05 DE=-1.05D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 8.92D-07 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.32D+00 CP: 1.23D+00 1.41D+00 1.27D+00 1.10D+00 E= -4783.01786213129 Delta-E= -0.000000024972 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.01786213129 IErMin=10 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.412D-02 0.991D-03 0.294D-02-0.469D-02-0.212D-01 Coeff-Com: -0.604D-01-0.112D-01 0.350D+00 0.741D+00 Coeff: -0.209D-02 0.412D-02 0.991D-03 0.294D-02-0.469D-02-0.212D-01 Coeff: -0.604D-01-0.112D-01 0.350D+00 0.741D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.97D-05 DE=-2.50D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.01D-07 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.45D+00 1.36D+00 1.35D+00 1.06D+00 E= -4783.01786213800 Delta-E= -0.000000006703 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.01786213800 IErMin=11 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-03-0.142D-02-0.285D-03 0.914D-03 0.102D-01 0.929D-02 Coeff-Com: -0.305D-01-0.827D-01-0.675D-01 0.209D+00 0.953D+00 Coeff: 0.697D-03-0.142D-02-0.285D-03 0.914D-03 0.102D-01 0.929D-02 Coeff: -0.305D-01-0.827D-01-0.675D-01 0.209D+00 0.953D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=1.41D-05 DE=-6.70D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.47D+00 1.41D+00 1.49D+00 1.36D+00 CP: 1.45D+00 E= -4783.01786213989 Delta-E= -0.000000001896 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.01786213989 IErMin=12 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-03-0.145D-02-0.269D-03-0.899D-03 0.451D-02 0.834D-02 Coeff-Com: 0.837D-02-0.189D-01-0.118D+00-0.146D+00 0.220D+00 0.104D+01 Coeff: 0.731D-03-0.145D-02-0.269D-03-0.899D-03 0.451D-02 0.834D-02 Coeff: 0.837D-02-0.189D-01-0.118D+00-0.146D+00 0.220D+00 0.104D+01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=9.14D-06 DE=-1.90D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.47D+00 1.44D+00 1.57D+00 1.54D+00 CP: 1.90D+00 1.43D+00 E= -4783.01786214041 Delta-E= -0.000000000520 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.01786214041 IErMin=13 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.327D-03-0.623D-04-0.414D-03 0.787D-04 0.171D-02 Coeff-Com: 0.737D-02 0.421D-02-0.308D-01-0.794D-01-0.352D-01 0.336D+00 Coeff-Com: 0.797D+00 Coeff: 0.167D-03-0.327D-03-0.623D-04-0.414D-03 0.787D-04 0.171D-02 Coeff: 0.737D-02 0.421D-02-0.308D-01-0.794D-01-0.352D-01 0.336D+00 Coeff: 0.797D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.22D-06 DE=-5.20D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.47D+00 1.44D+00 1.58D+00 1.58D+00 CP: 2.02D+00 1.67D+00 1.20D+00 E= -4783.01786214045 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.01786214045 IErMin=13 ErrMin= 2.78D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 7.21D-12 BMatP= 7.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.207D-03 0.289D-04 0.829D-04-0.129D-02-0.147D-02 Coeff-Com: 0.136D-02 0.740D-02 0.192D-01 0.100D-02-0.742D-01-0.137D+00 Coeff-Com: 0.411D+00 0.774D+00 Coeff: -0.103D-03 0.207D-03 0.289D-04 0.829D-04-0.129D-02-0.147D-02 Coeff: 0.136D-02 0.740D-02 0.192D-01 0.100D-02-0.742D-01-0.137D+00 Coeff: 0.411D+00 0.774D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=1.06D-06 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.47D+00 1.44D+00 1.58D+00 1.59D+00 CP: 2.08D+00 1.79D+00 1.50D+00 1.01D+00 E= -4783.01786214049 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.01786214049 IErMin=15 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 7.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-04 0.142D-03 0.190D-04 0.995D-04-0.731D-03-0.995D-03 Coeff-Com: 0.231D-04 0.377D-02 0.137D-01 0.828D-02-0.375D-01-0.111D+00 Coeff-Com: 0.139D+00 0.442D+00 0.543D+00 Coeff: -0.711D-04 0.142D-03 0.190D-04 0.995D-04-0.731D-03-0.995D-03 Coeff: 0.231D-04 0.377D-02 0.137D-01 0.828D-02-0.375D-01-0.111D+00 Coeff: 0.139D+00 0.442D+00 0.543D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=2.50D-07 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.81D-09 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.47D+00 1.44D+00 1.58D+00 1.60D+00 CP: 2.09D+00 1.81D+00 1.56D+00 1.11D+00 9.93D-01 E= -4783.01786214046 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.01786214049 IErMin=16 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 6.41D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-06-0.125D-05-0.358D-06 0.201D-04 0.773D-04-0.170D-05 Coeff-Com: -0.375D-03-0.475D-03 0.975D-04 0.301D-02 0.597D-02-0.518D-02 Coeff-Com: -0.699D-01-0.413D-01 0.209D+00 0.899D+00 Coeff: 0.483D-06-0.125D-05-0.358D-06 0.201D-04 0.773D-04-0.170D-05 Coeff: -0.375D-03-0.475D-03 0.975D-04 0.301D-02 0.597D-02-0.518D-02 Coeff: -0.699D-01-0.413D-01 0.209D+00 0.899D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=2.00D-07 DE= 3.09D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.24D-09 CP: 9.99D-01 2.06D+00 2.43D-01 9.91D-01 1.33D+00 CP: 1.24D+00 1.47D+00 1.44D+00 1.58D+00 1.60D+00 CP: 2.10D+00 1.83D+00 1.61D+00 1.21D+00 1.23D+00 CP: 1.35D+00 E= -4783.01786214047 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4783.01786214049 IErMin=17 ErrMin= 1.87D-08 ErrMax= 1.87D-08 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 6.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-05-0.188D-04-0.183D-05-0.132D-04 0.116D-03 0.137D-03 Coeff-Com: -0.703D-04-0.680D-03-0.169D-02-0.723D-03 0.635D-02 0.138D-01 Coeff-Com: -0.297D-01-0.691D-01-0.378D-01 0.151D+00 0.968D+00 Coeff: 0.942D-05-0.188D-04-0.183D-05-0.132D-04 0.116D-03 0.137D-03 Coeff: -0.703D-04-0.680D-03-0.169D-02-0.723D-03 0.635D-02 0.138D-01 Coeff: -0.297D-01-0.691D-01-0.378D-01 0.151D+00 0.968D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=5.45D-09 MaxDP=9.27D-08 DE=-1.09D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.01786214 A.U. after 17 cycles Convg = 0.5448D-08 -V/T = 2.0035 KE= 4.766271906731D+03 PE=-1.516801230111D+04 EE= 3.735064085623D+03 Leave Link 502 at Sat Feb 6 19:46:36 2010, MaxMem= 33554432 cpu: 46.0 (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 19:46:37 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 19:46:37 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 19:46:44 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.94886498D+00 4.04112102D-01 1.42689696D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.008604264 -0.014949412 -0.011699703 2 17 -0.003023453 0.008588443 0.003728477 3 17 0.002582518 -0.002161655 0.001337641 4 17 0.006123806 0.001858095 -0.003467697 5 6 0.008827627 -0.006889453 -0.008899012 6 6 -0.007430299 0.001210603 0.013297345 7 17 0.012024707 0.002202068 -0.002348649 8 17 -0.008358782 0.001837379 -0.003622784 9 17 -0.008436930 0.004207377 0.005516561 10 17 0.006295069 0.004096555 0.006157820 ------------------------------------------------------------------- Cartesian Forces: Max 0.014949412 RMS 0.007048326 Leave Link 716 at Sat Feb 6 19:46:44 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 0.014471676 RMS 0.005178768 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 = .51788D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -5.48D-03 DEPred=-7.15D-02 R= 7.67D-02 Trust test= 7.67D-02 RLast= 4.42D+00 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.02330 0.03844 0.04559 0.05146 Eigenvalues --- 0.05457 0.06348 0.08672 0.09631 0.11101 Eigenvalues --- 0.12394 0.13245 0.14297 0.17566 0.23470 Eigenvalues --- 0.25716 0.27449 0.28675 0.29449 0.29728 Eigenvalues --- 0.31048 0.38607 0.40992 0.681971000.00000 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=-4.45569302D-03 EMin= 6.07995572D-04 Quartic linear search produced a step of 0.03728. Iteration 1 RMS(Cart)= 0.02953521 RMS(Int)= 0.01420088 Iteration 2 RMS(Cart)= 0.00448405 RMS(Int)= 0.00389507 Iteration 3 RMS(Cart)= 0.00061727 RMS(Int)= 0.00388523 Iteration 4 RMS(Cart)= 0.00000688 RMS(Int)= 0.00388522 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00388522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47073 -0.00629 -0.00046 -0.05341 -0.05387 4.41686 R2 4.26728 -0.00244 -0.00101 -0.03888 -0.03989 4.22739 R3 4.19481 0.00637 0.00067 0.03183 0.03250 4.22730 R4 3.47324 0.00556 -0.00064 0.04332 0.04196 3.51520 R5 3.62710 0.00175 0.00046 -0.00121 -0.00174 3.62536 R6 2.73388 -0.00327 0.00065 0.00905 0.01193 2.74581 R7 3.40243 0.01077 0.00056 0.03470 0.03525 3.43769 R8 3.43603 0.00928 0.00076 0.03221 0.03297 3.46900 R9 3.42411 0.01138 0.00082 0.03497 0.03579 3.45990 R10 3.45867 0.00902 0.00086 0.02446 0.02533 3.48400 A1 1.54572 0.00034 -0.00004 0.00502 0.01038 1.55610 A2 1.49371 0.00624 0.00046 -0.00131 -0.01124 1.48247 A3 2.27965 -0.01253 -0.00327 -0.05874 -0.05567 2.22399 A4 3.06799 -0.01447 -0.00238 -0.06122 -0.06055 3.00744 A5 1.81268 0.00605 0.00088 0.01057 0.01324 1.82593 A6 1.62847 0.00601 0.00143 0.02261 0.03032 1.65880 A7 1.86478 -0.00443 0.00030 -0.02614 -0.02903 1.83575 A8 1.65944 -0.00377 0.00001 0.00694 -0.00142 1.65802 A9 2.03342 0.00135 0.00042 0.00938 0.00993 2.04335 A10 1.98480 0.00212 0.00044 0.01340 0.01378 1.99859 A11 2.13238 0.00079 -0.00044 -0.00751 0.00041 2.13280 A12 2.07665 -0.00046 -0.00035 0.01548 0.00705 2.08370 A13 1.91475 -0.00202 0.00003 -0.01155 -0.01171 1.90305 A14 2.15321 -0.00351 -0.00051 -0.00349 -0.00293 2.15028 A15 2.14851 -0.00164 -0.00003 -0.03589 -0.03706 2.11145 A16 2.10048 -0.00501 -0.00062 -0.01166 -0.01056 2.08991 A17 2.03842 0.00144 0.00003 0.00914 0.00813 2.04654 A18 1.82952 0.00469 0.00093 0.02220 0.02273 1.85225 D1 -1.11633 -0.00210 -0.00119 -0.02959 -0.04006 -1.15640 D2 1.13697 -0.00165 -0.00033 -0.02418 -0.03369 1.10328 D3 0.63296 -0.00117 -0.00173 -0.03680 -0.03710 0.59586 D4 2.88626 -0.00072 -0.00087 -0.03140 -0.03072 2.85554 D5 -2.84137 -0.00119 -0.00067 0.02199 0.02150 -2.81987 D6 -0.58807 -0.00075 0.00019 0.02739 0.02787 -0.56020 D7 1.76126 0.00019 -0.11693 -0.01861 -0.13309 1.62817 D8 -2.03202 0.00090 -0.11584 -0.04442 -0.15749 -2.18951 D9 -2.49377 -0.00118 -0.00114 -0.01258 -0.01591 -2.50968 D10 -0.00386 -0.00047 -0.00006 -0.03840 -0.04031 -0.04417 D11 0.03588 -0.00206 -0.00125 0.03903 0.03564 0.07152 D12 2.52579 -0.00135 -0.00017 0.01322 0.01124 2.53703 D13 2.35920 0.00068 -0.00005 -0.01007 -0.00936 2.34984 D14 0.10970 -0.00294 -0.00091 -0.04340 -0.04383 0.06587 D15 -0.14551 0.00441 0.00137 0.00003 0.00218 -0.14333 D16 -2.39501 0.00079 0.00051 -0.03329 -0.03230 -2.42731 Item Value Threshold Converged? Maximum Force 0.014472 0.000450 NO RMS Force 0.005179 0.000300 NO Maximum Displacement 0.092639 0.001800 NO RMS Displacement 0.029259 0.001200 NO Predicted change in Energy=-2.322419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:46:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.033161 0.341470 -0.069546 2 17 0 -0.947109 -1.746421 0.977497 3 17 0 -3.178703 -0.037982 -0.576503 4 17 0 1.104269 -0.055657 -0.596628 5 6 0 -1.031658 2.014653 0.743270 6 6 0 -1.027886 2.152246 -0.703218 7 17 0 0.410001 2.917753 -1.539090 8 17 0 -2.526426 2.888276 -1.485325 9 17 0 -2.481392 2.445387 1.754225 10 17 0 0.493724 2.400608 1.688837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.337304 0.000000 3 Cl 2.237038 3.211494 0.000000 4 Cl 2.236992 3.089451 4.283056 0.000000 5 C 1.860165 3.769309 3.250372 3.262468 0.000000 6 C 1.918457 4.246284 3.072323 3.071201 1.453022 7 Cl 3.298410 5.470783 4.747814 3.195529 2.846600 8 Cl 3.274216 5.480889 3.132796 4.757989 2.822088 9 Cl 3.138467 4.530848 3.476443 4.963738 1.819145 10 Cl 3.108591 4.447454 4.956330 3.410184 1.835715 6 7 8 9 10 6 C 0.000000 7 Cl 1.830901 0.000000 8 Cl 1.843652 2.937066 0.000000 9 Cl 2.870129 4.407857 3.269994 0.000000 10 Cl 2.845858 3.270162 4.408449 2.976171 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4831260 0.4145975 0.3546780 Leave Link 202 at Sat Feb 6 19:46:45 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1878.5473134357 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 19:46:45 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:46:45 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:46:45 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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= -4783.17395806105 Leave Link 401 at Sat Feb 6 19:46:47 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.01822153776 DIIS: error= 4.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.01822153776 IErMin= 1 ErrMin= 4.33D-03 ErrMax= 4.33D-03 EMaxC= 1.00D-01 BMatC= 4.82D-03 BMatP= 4.82D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.11D-03 MaxDP=3.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.89D-04 CP: 9.99D-01 E= -4783.01900302427 Delta-E= -0.000781486506 Rises=F Damp=T DIIS: error= 2.85D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.01900302427 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 2.85D-03 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 4.82D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.85D-02 Coeff-Com: -0.314D+00 0.131D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.305D+00 0.131D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=2.22D-02 DE=-7.81D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.60D-04 CP: 1.00D+00 1.22D+00 E= -4783.00511559677 Delta-E= 0.013887427496 Rises=F Damp=F DIIS: error= 2.68D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.01900302427 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 2.68D-02 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.52D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.928D+00 0.716D-01 Coeff: 0.000D+00 0.928D+00 0.716D-01 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=7.30D-04 MaxDP=1.91D-02 DE= 1.39D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 9.99D-01 1.67D+00 3.82D-01 E= -4783.01997901868 Delta-E= -0.014863421906 Rises=F Damp=F DIIS: error= 4.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.01997901868 IErMin= 2 ErrMin= 2.85D-03 ErrMax= 4.52D-03 EMaxC= 1.00D-01 BMatC= 8.52D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: -0.220D+00 0.431D+00-0.935D-01 0.882D+00 Coeff-En: 0.000D+00 0.105D-01 0.000D+00 0.989D+00 Coeff: -0.210D+00 0.412D+00-0.892D-01 0.887D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=7.38D-03 DE=-1.49D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 6.22D-05 CP: 9.99D-01 1.92D+00 2.39D-01 1.11D+00 E= -4783.02045726668 Delta-E= -0.000478248005 Rises=F Damp=F DIIS: error= 9.58D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.02045726668 IErMin= 5 ErrMin= 9.58D-04 ErrMax= 9.58D-04 EMaxC= 1.00D-01 BMatC= 3.85D-05 BMatP= 8.52D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.58D-03 Coeff-Com: -0.859D-01 0.166D+00-0.271D-01 0.399D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.776D-01 0.922D+00 Coeff: -0.850D-01 0.164D+00-0.269D-01 0.396D+00 0.552D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=1.85D-03 DE=-4.78D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 9.99D-01 1.92D+00 2.75D-01 1.15D+00 9.82D-01 E= -4783.02048212141 Delta-E= -0.000024854726 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.02048212141 IErMin= 6 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 3.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.417D-01-0.837D-01 0.188D-01-0.119D+00 0.366D+00 0.776D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.262D-01 0.974D+00 Coeff: 0.416D-01-0.835D-01 0.188D-01-0.119D+00 0.366D+00 0.776D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=5.53D-04 DE=-2.49D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 9.99D-01 1.94D+00 2.75D-01 1.24D+00 1.29D+00 CP: 1.11D+00 E= -4783.02048696115 Delta-E= -0.000004839741 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.02048696115 IErMin= 7 ErrMin= 7.59D-05 ErrMax= 7.59D-05 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-01-0.535D-01 0.157D-01-0.114D+00 0.647D-01 0.295D+00 Coeff-Com: 0.765D+00 Coeff: 0.272D-01-0.535D-01 0.157D-01-0.114D+00 0.647D-01 0.295D+00 Coeff: 0.765D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.22D-04 DE=-4.84D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 9.99D-01 1.95D+00 2.80D-01 1.26D+00 1.42D+00 CP: 1.25D+00 1.16D+00 E= -4783.02048781235 Delta-E= -0.000000851205 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.02048781235 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 5.34D-08 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-02-0.653D-02 0.332D-02-0.283D-01-0.536D-01-0.356D-01 Coeff-Com: 0.391D+00 0.726D+00 Coeff: 0.349D-02-0.653D-02 0.332D-02-0.283D-01-0.536D-01-0.356D-01 Coeff: 0.391D+00 0.726D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.36D-06 MaxDP=9.99D-05 DE=-8.51D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 9.99D-01 1.95D+00 2.81D-01 1.27D+00 1.47D+00 CP: 1.34D+00 1.34D+00 1.05D+00 E= -4783.02048797103 Delta-E= -0.000000158676 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.02048797103 IErMin= 8 ErrMin= 1.43D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 5.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.449D-02-0.166D-02 0.554D-02-0.347D-01-0.598D-01 Coeff-Com: 0.643D-01 0.309D+00 0.715D+00 Coeff: -0.220D-02 0.449D-02-0.166D-02 0.554D-02-0.347D-01-0.598D-01 Coeff: 0.643D-01 0.309D+00 0.715D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=3.33D-05 DE=-1.59D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.48D+00 CP: 1.36D+00 1.43D+00 1.20D+00 1.09D+00 E= -4783.02048800811 Delta-E= -0.000000037078 Rises=F Damp=F DIIS: error= 3.76D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.02048800811 IErMin=10 ErrMin= 3.76D-06 ErrMax= 3.76D-06 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.318D-02-0.130D-02 0.785D-02-0.528D-02-0.196D-01 Coeff-Com: -0.468D-01-0.122D-01 0.334D+00 0.742D+00 Coeff: -0.162D-02 0.318D-02-0.130D-02 0.785D-02-0.528D-02-0.196D-01 Coeff: -0.468D-01-0.122D-01 0.334D+00 0.742D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.17D-05 DE=-3.71D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.98D-07 CP: 9.99D-01 1.95D+00 2.80D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.46D+00 1.30D+00 1.35D+00 1.16D+00 E= -4783.02048801643 Delta-E= -0.000000008322 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.02048801643 IErMin=10 ErrMin= 3.76D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 2.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-04 0.107D-03 0.370D-03 0.607D-03 0.819D-02 0.836D-02 Coeff-Com: -0.337D-01-0.881D-01-0.758D-01 0.250D+00 0.930D+00 Coeff: -0.708D-04 0.107D-03 0.370D-03 0.607D-03 0.819D-02 0.836D-02 Coeff: -0.337D-01-0.881D-01-0.758D-01 0.250D+00 0.930D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.77D-05 DE=-8.32D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.48D+00 1.35D+00 1.51D+00 1.53D+00 CP: 1.45D+00 E= -4783.02048802074 Delta-E= -0.000000004313 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.02048802074 IErMin=12 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-03-0.814D-03 0.569D-03-0.188D-02 0.615D-02 0.957D-02 Coeff-Com: -0.419D-02-0.425D-01-0.139D+00-0.672D-01 0.530D+00 0.709D+00 Coeff: 0.404D-03-0.814D-03 0.569D-03-0.188D-02 0.615D-02 0.957D-02 Coeff: -0.419D-02-0.425D-01-0.139D+00-0.672D-01 0.530D+00 0.709D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=9.35D-06 DE=-4.31D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.48D+00 1.38D+00 1.60D+00 1.72D+00 CP: 1.88D+00 1.08D+00 E= -4783.02048802161 Delta-E= -0.000000000871 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.02048802161 IErMin=12 ErrMin= 1.11D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.650D-03 0.869D-04-0.118D-02 0.799D-03 0.319D-02 Coeff-Com: 0.899D-02 0.577D-02-0.528D-01-0.115D+00-0.531D-01 0.329D+00 Coeff-Com: 0.874D+00 Coeff: 0.330D-03-0.650D-03 0.869D-04-0.118D-02 0.799D-03 0.319D-02 Coeff: 0.899D-02 0.577D-02-0.528D-01-0.115D+00-0.531D-01 0.329D+00 Coeff: 0.874D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=6.31D-06 DE=-8.71D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.48D+00 1.40D+00 1.64D+00 1.85D+00 CP: 2.17D+00 1.45D+00 1.19D+00 E= -4783.02048802196 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.02048802196 IErMin=14 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-04-0.798D-04-0.715D-04-0.299D-04-0.724D-03-0.195D-03 Coeff-Com: 0.289D-02 0.700D-02 0.456D-02-0.175D-01-0.952D-01-0.944D-02 Coeff-Com: 0.233D+00 0.876D+00 Coeff: 0.416D-04-0.798D-04-0.715D-04-0.299D-04-0.724D-03-0.195D-03 Coeff: 0.289D-02 0.700D-02 0.456D-02-0.175D-01-0.952D-01-0.944D-02 Coeff: 0.233D+00 0.876D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.78D-06 DE=-3.42D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.87D-08 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.48D+00 1.40D+00 1.65D+00 1.88D+00 CP: 2.25D+00 1.56D+00 1.40D+00 1.19D+00 E= -4783.02048802201 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.02048802201 IErMin=15 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-04 0.729D-04-0.335D-04 0.157D-03-0.380D-03-0.526D-03 Coeff-Com: -0.357D-03 0.156D-02 0.956D-02 0.123D-01-0.275D-01-0.524D-01 Coeff-Com: -0.471D-01 0.319D+00 0.785D+00 Coeff: -0.365D-04 0.729D-04-0.335D-04 0.157D-03-0.380D-03-0.526D-03 Coeff: -0.357D-03 0.156D-02 0.956D-02 0.123D-01-0.275D-01-0.524D-01 Coeff: -0.471D-01 0.319D+00 0.785D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=5.23D-07 DE=-5.28D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.48D+00 1.40D+00 1.65D+00 1.89D+00 CP: 2.27D+00 1.59D+00 1.46D+00 1.37D+00 1.07D+00 E= -4783.02048802203 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.02048802203 IErMin=16 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.360D-04 0.263D-05 0.481D-04 0.177D-05-0.157D-03 Coeff-Com: -0.526D-03-0.539D-03 0.221D-02 0.659D-02 0.626D-02-0.168D-01 Coeff-Com: -0.536D-01-0.428D-01 0.306D+00 0.793D+00 Coeff: -0.182D-04 0.360D-04 0.263D-05 0.481D-04 0.177D-05-0.157D-03 Coeff: -0.526D-03-0.539D-03 0.221D-02 0.659D-02 0.626D-02-0.168D-01 Coeff: -0.536D-01-0.428D-01 0.306D+00 0.793D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=2.45D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.78D-09 CP: 9.99D-01 1.95D+00 2.81D-01 1.28D+00 1.49D+00 CP: 1.38D+00 1.48D+00 1.40D+00 1.65D+00 1.89D+00 CP: 2.28D+00 1.60D+00 1.48D+00 1.44D+00 1.28D+00 CP: 1.15D+00 E= -4783.02048802199 Delta-E= 0.000000000042 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.02048802203 IErMin=17 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-05-0.824D-05 0.364D-05-0.151D-04 0.545D-04 0.616D-04 Coeff-Com: -0.174D-04-0.300D-03-0.114D-02-0.816D-03 0.477D-02 0.485D-02 Coeff-Com: 0.155D-02-0.490D-01-0.733D-01 0.853D-01 0.103D+01 Coeff: 0.409D-05-0.824D-05 0.364D-05-0.151D-04 0.545D-04 0.616D-04 Coeff: -0.174D-04-0.300D-03-0.114D-02-0.816D-03 0.477D-02 0.485D-02 Coeff: 0.155D-02-0.490D-01-0.733D-01 0.853D-01 0.103D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.08D-09 MaxDP=1.14D-07 DE= 4.18D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.02048802 A.U. after 17 cycles Convg = 0.6075D-08 -V/T = 2.0035 KE= 4.766147056444D+03 PE=-1.515774318350D+04 EE= 3.730028325601D+03 Leave Link 502 at Sat Feb 6 19:47:33 2010, MaxMem= 33554432 cpu: 46.0 (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 19:47:33 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 19:47:33 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 19:47:41 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91981546D+00 3.04011666D-01 9.31390849D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001712825 -0.005286912 -0.002871136 2 17 -0.003918043 0.004476583 0.004958128 3 17 -0.000468895 -0.002193059 -0.000762763 4 17 0.002508953 0.002394109 -0.004777518 5 6 0.006734385 -0.007727531 -0.009882574 6 6 -0.006166306 0.001081256 0.012128198 7 17 0.003540155 0.000790864 -0.000095588 8 17 -0.001105760 0.002774887 -0.001291371 9 17 -0.003121838 0.001686024 0.000824206 10 17 0.000284525 0.002003778 0.001770418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012128198 RMS 0.004369739 Leave Link 716 at Sat Feb 6 19:47:41 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 0.011820497 RMS 0.003588623 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 = .35886D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.63D-03 DEPred=-2.32D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 1.0091D+00 8.3970D-01 Trust test= 1.13D+00 RLast= 2.80D-01 DXMaxT set to 8.40D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.02473 0.04502 0.04882 0.05049 Eigenvalues --- 0.05468 0.07735 0.08839 0.09443 0.10258 Eigenvalues --- 0.11480 0.12954 0.15160 0.15985 0.18446 Eigenvalues --- 0.25487 0.25940 0.28314 0.29436 0.29606 Eigenvalues --- 0.31075 0.36938 0.41214 0.636321000.00000 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=-3.70460905D-03 EMin= 1.81594591D-03 Quartic linear search produced a step of 0.22030. Iteration 1 RMS(Cart)= 0.05995881 RMS(Int)= 0.00271261 Iteration 2 RMS(Cart)= 0.00206981 RMS(Int)= 0.00047669 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00047666 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41686 -0.00192 -0.01187 -0.02488 -0.03675 4.38012 R2 4.22739 0.00099 -0.00879 -0.00562 -0.01441 4.21298 R3 4.22730 0.00310 0.00716 0.01980 0.02696 4.25426 R4 3.51520 -0.00268 0.00924 -0.02987 -0.02055 3.49466 R5 3.62536 0.00277 -0.00038 0.02106 0.02070 3.64606 R6 2.74581 -0.00785 0.00263 -0.01668 -0.01419 2.73162 R7 3.43769 0.00335 0.00777 0.01779 0.02555 3.46324 R8 3.46900 0.00157 0.00726 0.01159 0.01885 3.48785 R9 3.45990 0.00316 0.00788 0.01393 0.02181 3.48172 R10 3.48400 0.00255 0.00558 0.00921 0.01478 3.49878 A1 1.55610 0.00111 0.00229 0.00989 0.01288 1.56898 A2 1.48247 0.00545 -0.00248 0.03476 0.03382 1.51629 A3 2.22399 -0.00905 -0.01226 -0.06799 -0.08031 2.14368 A4 3.00744 -0.01182 -0.01334 -0.07325 -0.08672 2.92072 A5 1.82593 0.00489 0.00292 0.02488 0.02791 1.85384 A6 1.65880 0.00533 0.00668 0.02554 0.03205 1.69084 A7 1.83575 -0.00220 -0.00639 0.01403 0.00793 1.84368 A8 1.65802 -0.00485 -0.00031 -0.02210 -0.02115 1.63687 A9 2.04335 0.00030 0.00219 0.00015 0.00237 2.04572 A10 1.99859 -0.00015 0.00304 0.00690 0.00989 2.00848 A11 2.13280 0.00079 0.00009 -0.01465 -0.01551 2.11728 A12 2.08370 -0.00272 0.00155 0.00094 0.00305 2.08675 A13 1.90305 -0.00018 -0.00258 -0.00293 -0.00563 1.89742 A14 2.15028 -0.00110 -0.00065 -0.00141 -0.00218 2.14810 A15 2.11145 0.00223 -0.00816 0.00660 -0.00163 2.10982 A16 2.08991 -0.00154 -0.00233 -0.00595 -0.00840 2.08151 A17 2.04654 0.00138 0.00179 -0.00344 -0.00148 2.04506 A18 1.85225 -0.00033 0.00501 0.00879 0.01373 1.86598 D1 -1.15640 -0.00152 -0.00883 -0.02493 -0.03253 -1.18892 D2 1.10328 -0.00165 -0.00742 -0.02204 -0.02830 1.07498 D3 0.59586 0.00031 -0.00817 -0.01887 -0.02754 0.56832 D4 2.85554 0.00018 -0.00677 -0.01599 -0.02332 2.83222 D5 -2.81987 -0.00378 0.00474 -0.05807 -0.05329 -2.87317 D6 -0.56020 -0.00391 0.00614 -0.05519 -0.04906 -0.60926 D7 1.62817 0.00077 -0.02932 0.03939 0.00965 1.63782 D8 -2.18951 0.00211 -0.03470 0.06755 0.03246 -2.15705 D9 -2.50968 0.00005 -0.00350 -0.00435 -0.00759 -2.51727 D10 -0.04417 0.00139 -0.00888 0.02380 0.01522 -0.02895 D11 0.07152 -0.00426 0.00785 -0.05807 -0.04997 0.02154 D12 2.53703 -0.00293 0.00248 -0.02991 -0.02716 2.50986 D13 2.34984 -0.00070 -0.00206 -0.00670 -0.00879 2.34105 D14 0.06587 0.00000 -0.00966 -0.01006 -0.01971 0.04616 D15 -0.14333 0.00315 0.00048 0.02367 0.02408 -0.11926 D16 -2.42731 0.00385 -0.00712 0.02031 0.01316 -2.41415 Item Value Threshold Converged? Maximum Force 0.011820 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.212179 0.001800 NO RMS Displacement 0.059953 0.001200 NO Predicted change in Energy=-1.983675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:47:41 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 -1.046474 0.330627 -0.090630 2 17 0 -0.937198 -1.661147 1.089777 3 17 0 -3.174807 -0.093415 -0.601182 4 17 0 1.084147 -0.059003 -0.704479 5 6 0 -1.032969 1.986185 0.733280 6 6 0 -1.022463 2.160579 -0.701636 7 17 0 0.444855 2.933557 -1.504187 8 17 0 -2.522666 2.925241 -1.471471 9 17 0 -2.499515 2.434955 1.736532 10 17 0 0.488749 2.362753 1.707517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.317858 0.000000 3 Cl 2.229412 3.213102 0.000000 4 Cl 2.251260 3.141983 4.260346 0.000000 5 C 1.849292 3.665964 3.270014 3.275992 0.000000 6 C 1.929412 4.221614 3.118199 3.060124 1.445513 7 Cl 3.316240 5.454358 4.804157 3.162854 2.843894 8 Cl 3.289055 5.487136 3.208578 4.743743 2.821693 9 Cl 3.142936 4.431386 3.509072 5.002099 1.832666 10 Cl 3.117656 4.313549 4.978403 3.469456 1.845689 6 7 8 9 10 6 C 0.000000 7 Cl 1.842445 0.000000 8 Cl 1.851476 2.967713 0.000000 9 Cl 2.863849 4.406833 3.245335 0.000000 10 Cl 2.851079 3.262328 4.414859 2.989277 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4794510 0.4148142 0.3560929 Leave Link 202 at Sat Feb 6 19:47:41 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1875.9483076068 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 19:47:41 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:47:41 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 19:47:41 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= -4783.18303250273 Leave Link 401 at Sat Feb 6 19:47:43 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.02085232329 DIIS: error= 5.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.02085232329 IErMin= 1 ErrMin= 5.75D-03 ErrMax= 5.75D-03 EMaxC= 1.00D-01 BMatC= 6.16D-03 BMatP= 6.16D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.71D-04 MaxDP=1.67D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.43D-04 CP: 1.00D+00 E= -4783.02210084388 Delta-E= -0.001248520595 Rises=F Damp=T DIIS: error= 2.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.02210084388 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 6.16D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: -0.888D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.863D+00 0.186D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.50D-04 MaxDP=1.41D-02 DE=-1.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.26D-04 CP: 1.00D+00 1.91D+00 E= -4783.01911411813 Delta-E= 0.002986725752 Rises=F Damp=F DIIS: error= 1.41D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.02210084388 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 1.41D-02 EMaxC= 1.00D-01 BMatC= 8.22D-03 BMatP= 1.60D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.847D+00 0.153D+00 Coeff: 0.000D+00 0.847D+00 0.153D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=1.92D-02 DE= 2.99D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.36D-04 CP: 9.99D-01 2.12D+00 -2.08D-01 E= -4783.02187254080 Delta-E= -0.002758422671 Rises=F Damp=F DIIS: error= 9.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4783.02210084388 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 9.02D-03 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.52D-02 WtEn= 9.05D-01 Coeff-Com: -0.458D+00 0.905D+00 0.262D+00 0.291D+00 Coeff-En: 0.000D+00 0.000D+00 0.361D+00 0.639D+00 Coeff: -0.436D-01 0.862D-01 0.352D+00 0.606D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=9.36D-03 DE=-2.76D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 8.47D-05 CP: 9.99D-01 2.16D+00 3.38D-01 -4.41D-01 E= -4783.02292916393 Delta-E= -0.001056623130 Rises=F Damp=F DIIS: error= 4.66D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.02292916393 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 4.66D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02 Coeff-Com: 0.198D+00-0.399D+00 0.204D+00 0.582D+00 0.414D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.354D+00 0.646D+00 Coeff: 0.189D+00-0.380D+00 0.195D+00 0.572D+00 0.425D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=4.02D-03 DE=-1.06D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 9.99D-01 2.14D+00 2.47D-01 4.79D-01 5.09D-01 E= -4783.02360595080 Delta-E= -0.000676786867 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.02360595080 IErMin= 6 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.216D+00-0.432D+00 0.517D-01 0.286D+00 0.275D+00 0.602D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.216D+00-0.431D+00 0.516D-01 0.286D+00 0.275D+00 0.603D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=5.85D-04 DE=-6.77D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.67D-06 CP: 9.99D-01 2.16D+00 2.39D-01 4.65D-01 6.27D-01 CP: 8.01D-01 E= -4783.02360956142 Delta-E= -0.000003610616 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.02360956142 IErMin= 7 ErrMin= 6.83D-05 ErrMax= 6.83D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-01-0.996D-01-0.118D-01 0.293D-01 0.486D-01 0.300D+00 Coeff-Com: 0.683D+00 Coeff: 0.501D-01-0.996D-01-0.118D-01 0.293D-01 0.486D-01 0.300D+00 Coeff: 0.683D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.62D-06 MaxDP=1.46D-04 DE=-3.61D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 9.99D-01 2.16D+00 2.35D-01 4.76D-01 6.51D-01 CP: 9.94D-01 1.07D+00 E= -4783.02361011063 Delta-E= -0.000000549213 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.02361011063 IErMin= 8 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.255D-01-0.121D-01-0.309D-01-0.208D-01 0.342D-01 Coeff-Com: 0.284D+00 0.733D+00 Coeff: -0.127D-01 0.255D-01-0.121D-01-0.309D-01-0.208D-01 0.342D-01 Coeff: 0.284D+00 0.733D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=1.05D-04 DE=-5.49D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 9.99D-01 2.16D+00 2.36D-01 4.78D-01 6.65D-01 CP: 1.08D+00 1.30D+00 1.23D+00 E= -4783.02361025449 Delta-E= -0.000000143861 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.02361025449 IErMin= 9 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.368D-01 0.134D-02-0.182D-01-0.222D-01-0.112D+00 Coeff-Com: -0.191D+00 0.205D+00 0.112D+01 Coeff: -0.185D-01 0.368D-01 0.134D-02-0.182D-01-0.222D-01-0.112D+00 Coeff: -0.191D+00 0.205D+00 0.112D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=1.32D-04 DE=-1.44D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 9.99D-01 2.16D+00 2.37D-01 4.81D-01 6.80D-01 CP: 1.17D+00 1.58D+00 1.80D+00 1.43D+00 E= -4783.02361034145 Delta-E= -0.000000086965 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.02361034145 IErMin=10 ErrMin= 7.11D-06 ErrMax= 7.11D-06 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 8.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.718D-02 0.329D-02-0.331D-03-0.521D-02-0.681D-01 Coeff-Com: -0.171D+00-0.947D-01 0.556D+00 0.777D+00 Coeff: -0.362D-02 0.718D-02 0.329D-02-0.331D-03-0.521D-02-0.681D-01 Coeff: -0.171D+00-0.947D-01 0.556D+00 0.777D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=6.35D-05 DE=-8.70D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 4.57D-07 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.87D-01 CP: 1.22D+00 1.69D+00 2.07D+00 1.83D+00 1.13D+00 E= -4783.02361035912 Delta-E= -0.000000017668 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.02361035912 IErMin=11 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 5.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03-0.849D-03 0.179D-02 0.235D-02 0.944D-05-0.255D-01 Coeff-Com: -0.744D-01-0.820D-01 0.175D+00 0.448D+00 0.555D+00 Coeff: 0.416D-03-0.849D-03 0.179D-02 0.235D-02 0.944D-05-0.255D-01 Coeff: -0.744D-01-0.820D-01 0.175D+00 0.448D+00 0.555D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.50D-07 MaxDP=1.36D-05 DE=-1.77D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.72D+00 2.12D+00 1.93D+00 1.31D+00 CP: 9.11D-01 E= -4783.02361036061 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.02361036061 IErMin=11 ErrMin= 1.71D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 5.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.200D-02-0.896D-04 0.102D-02 0.171D-02 0.104D-01 Coeff-Com: 0.227D-01-0.173D-02-0.100D+00-0.777D-01 0.173D+00 0.972D+00 Coeff: 0.100D-02-0.200D-02-0.896D-04 0.102D-02 0.171D-02 0.104D-01 Coeff: 0.227D-01-0.173D-02-0.100D+00-0.777D-01 0.173D+00 0.972D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.63D-07 MaxDP=8.79D-06 DE=-1.49D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 9.60D-08 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.73D+00 2.17D+00 2.00D+00 1.46D+00 CP: 1.18D+00 1.30D+00 E= -4783.02361036117 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.02361036117 IErMin=13 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.939D-03-0.213D-03 0.297D-03 0.926D-03 0.808D-02 Coeff-Com: 0.197D-01 0.744D-02-0.694D-01-0.895D-01 0.168D-01 0.485D+00 Coeff-Com: 0.621D+00 Coeff: 0.472D-03-0.939D-03-0.213D-03 0.297D-03 0.926D-03 0.808D-02 Coeff: 0.197D-01 0.744D-02-0.694D-01-0.895D-01 0.168D-01 0.485D+00 Coeff: 0.621D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.03D-06 DE=-5.60D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.73D+00 2.17D+00 2.02D+00 1.50D+00 CP: 1.26D+00 1.51D+00 1.09D+00 E= -4783.02361036124 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.02361036124 IErMin=14 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.360D-03-0.838D-04-0.262D-03-0.229D-03-0.502D-04 Coeff-Com: 0.159D-02 0.422D-02 0.234D-02-0.125D-01-0.481D-01-0.980D-01 Coeff-Com: 0.190D+00 0.961D+00 Coeff: -0.180D-03 0.360D-03-0.838D-04-0.262D-03-0.229D-03-0.502D-04 Coeff: 0.159D-02 0.422D-02 0.234D-02-0.125D-01-0.481D-01-0.980D-01 Coeff: 0.190D+00 0.961D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=1.28D-06 DE=-7.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.73D+00 2.17D+00 2.03D+00 1.53D+00 CP: 1.32D+00 1.69D+00 1.44D+00 1.30D+00 E= -4783.02361036128 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.02361036128 IErMin=15 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 3.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.241D-03 0.610D-05-0.128D-03-0.254D-03-0.159D-02 Coeff-Com: -0.320D-02-0.170D-03 0.139D-01 0.143D-01-0.174D-01-0.120D+00 Coeff-Com: -0.830D-01 0.303D+00 0.894D+00 Coeff: -0.121D-03 0.241D-03 0.610D-05-0.128D-03-0.254D-03-0.159D-02 Coeff: -0.320D-02-0.170D-03 0.139D-01 0.143D-01-0.174D-01-0.120D+00 Coeff: -0.830D-01 0.303D+00 0.894D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=7.88D-07 DE=-3.46D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 9.58D-09 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.74D+00 2.18D+00 2.03D+00 1.54D+00 CP: 1.35D+00 1.76D+00 1.61D+00 1.64D+00 1.33D+00 E= -4783.02361036127 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.02361036128 IErMin=16 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-05 0.156D-04 0.267D-04 0.751D-05-0.648D-04-0.800D-03 Coeff-Com: -0.209D-02-0.129D-02 0.640D-02 0.110D-01 0.501D-02-0.339D-01 Coeff-Com: -0.107D+00-0.126D+00 0.468D+00 0.781D+00 Coeff: -0.786D-05 0.156D-04 0.267D-04 0.751D-05-0.648D-04-0.800D-03 Coeff: -0.209D-02-0.129D-02 0.640D-02 0.110D-01 0.501D-02-0.339D-01 Coeff: -0.107D+00-0.126D+00 0.468D+00 0.781D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=4.76D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.90D-09 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.74D+00 2.18D+00 2.03D+00 1.54D+00 CP: 1.36D+00 1.80D+00 1.70D+00 1.83D+00 1.72D+00 CP: 1.13D+00 E= -4783.02361036126 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4783.02361036128 IErMin=17 ErrMin= 4.65D-08 ErrMax= 4.65D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 2.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-04-0.487D-04 0.903D-05 0.333D-04 0.472D-04 0.173D-03 Coeff-Com: 0.190D-03-0.364D-03-0.150D-02-0.801D-03 0.575D-02 0.199D-01 Coeff-Com: -0.402D-02-0.900D-01-0.108D+00 0.167D+00 0.101D+01 Coeff: 0.244D-04-0.487D-04 0.903D-05 0.333D-04 0.472D-04 0.173D-03 Coeff: 0.190D-03-0.364D-03-0.150D-02-0.801D-03 0.575D-02 0.199D-01 Coeff: -0.402D-02-0.900D-01-0.108D+00 0.167D+00 0.101D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.23D-07 DE= 1.82D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.84D-09 CP: 9.99D-01 2.16D+00 2.36D-01 4.83D-01 6.88D-01 CP: 1.22D+00 1.74D+00 2.18D+00 2.03D+00 1.54D+00 CP: 1.36D+00 1.81D+00 1.73D+00 1.90D+00 1.93D+00 CP: 1.49D+00 1.38D+00 E= -4783.02361036129 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4783.02361036129 IErMin=18 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-05-0.169D-04-0.339D-05 0.946D-05 0.267D-04 0.226D-03 Coeff-Com: 0.511D-03 0.157D-03-0.183D-02-0.271D-02 0.708D-03 0.136D-01 Coeff-Com: 0.205D-01-0.142D-03-0.132D+00-0.105D+00 0.307D+00 0.899D+00 Coeff: 0.847D-05-0.169D-04-0.339D-05 0.946D-05 0.267D-04 0.226D-03 Coeff: 0.511D-03 0.157D-03-0.183D-02-0.271D-02 0.708D-03 0.136D-01 Coeff: 0.205D-01-0.142D-03-0.132D+00-0.105D+00 0.307D+00 0.899D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=7.49D-08 DE=-2.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.02361036 A.U. after 18 cycles Convg = 0.4064D-08 -V/T = 2.0036 KE= 4.766077256198D+03 PE=-1.515240612789D+04 EE= 3.727356953724D+03 Leave Link 502 at Sat Feb 6 19:48:32 2010, MaxMem= 33554432 cpu: 48.6 (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 19:48:32 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 19:48:32 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:48:40 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90774758D+00 2.27012834D-01 5.96096034D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.007292074 -0.003102533 -0.005481836 2 17 -0.002279939 0.003494795 0.004877649 3 17 -0.001315400 0.000299664 -0.001643461 4 17 -0.001443064 0.000168054 -0.002265905 5 6 0.004548902 -0.002249252 -0.001452145 6 6 -0.005078198 0.000890418 0.006655894 7 17 -0.001750241 0.000490562 0.000444318 8 17 0.002191555 0.000249578 -0.000825696 9 17 0.000036471 -0.000182289 -0.000148628 10 17 -0.002202160 -0.000058998 -0.000160190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292074 RMS 0.002935675 Leave Link 716 at Sat Feb 6 19:48:40 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 0.010168324 RMS 0.002638072 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 = .26381D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -3.12D-03 DEPred=-1.98D-03 R= 1.57D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.4122D+00 5.8162D-01 Trust test= 1.57D+00 RLast= 1.94D-01 DXMaxT set to 8.40D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.02131 0.04019 0.04439 0.05131 Eigenvalues --- 0.05716 0.06136 0.08160 0.09135 0.09727 Eigenvalues --- 0.11317 0.12954 0.14260 0.15305 0.19269 Eigenvalues --- 0.25268 0.25914 0.28556 0.29497 0.29581 Eigenvalues --- 0.30816 0.36638 0.42550 0.761831000.00000 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=-3.36450058D-03 EMin= 3.94710004D-03 Quartic linear search produced a step of 1.41654. Iteration 1 RMS(Cart)= 0.13394720 RMS(Int)= 0.04590907 Iteration 2 RMS(Cart)= 0.03718135 RMS(Int)= 0.01472481 Iteration 3 RMS(Cart)= 0.00563282 RMS(Int)= 0.01431624 Iteration 4 RMS(Cart)= 0.00030487 RMS(Int)= 0.01431513 Iteration 5 RMS(Cart)= 0.00001773 RMS(Int)= 0.01431513 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.01431513 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.01431513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38012 -0.00063 -0.05205 -0.03407 -0.08612 4.29400 R2 4.21298 0.00157 -0.02042 -0.00566 -0.02607 4.18690 R3 4.25426 -0.00078 0.03819 0.00432 0.04251 4.29678 R4 3.49466 -0.00209 -0.02910 -0.00462 -0.03388 3.46077 R5 3.64606 0.00060 0.02932 0.01165 0.04000 3.68606 R6 2.73162 -0.00263 -0.02010 0.00791 -0.01066 2.72096 R7 3.46324 -0.00015 0.03619 0.02351 0.05970 3.52294 R8 3.48785 -0.00191 0.02670 0.01358 0.04028 3.52813 R9 3.48172 -0.00138 0.03090 0.02038 0.05128 3.53300 R10 3.49878 -0.00133 0.02094 0.01807 0.03901 3.53779 A1 1.56898 0.00434 0.01825 0.00216 -0.00062 1.56836 A2 1.51629 0.00203 0.04790 0.05004 0.13501 1.65129 A3 2.14368 -0.00942 -0.11376 -0.09382 -0.19987 1.94381 A4 2.92072 -0.01017 -0.12284 -0.07875 -0.19853 2.72219 A5 1.85384 0.00172 0.03954 0.02350 0.05411 1.90795 A6 1.69084 0.00080 0.04539 -0.01006 0.01294 1.70378 A7 1.84368 0.00111 0.01123 0.02294 0.04652 1.89020 A8 1.63687 -0.00020 -0.02996 0.02550 0.02430 1.66117 A9 2.04572 -0.00124 0.00335 -0.00170 0.00231 2.04803 A10 2.00848 0.00086 0.01401 0.00894 0.02246 2.03094 A11 2.11728 0.00010 -0.02198 -0.00815 -0.05767 2.05961 A12 2.08675 -0.00025 0.00432 0.01199 0.04240 2.12915 A13 1.89742 -0.00030 -0.00797 -0.00918 -0.01752 1.87990 A14 2.14810 0.00162 -0.00309 0.00658 0.00074 2.14884 A15 2.10982 0.00049 -0.00231 -0.01748 -0.01754 2.09228 A16 2.08151 -0.00038 -0.01190 -0.02572 -0.03647 2.04504 A17 2.04506 0.00189 -0.00210 0.03128 0.02787 2.07293 A18 1.86598 -0.00204 0.01945 0.00756 0.02716 1.89314 D1 -1.18892 -0.00106 -0.04607 0.05141 0.03804 -1.15088 D2 1.07498 -0.00190 -0.04009 0.04508 0.03750 1.11248 D3 0.56832 0.00171 -0.03902 0.03166 -0.01358 0.55473 D4 2.83222 0.00087 -0.03303 0.02533 -0.01413 2.81809 D5 -2.87317 -0.00100 -0.07549 0.00696 -0.07070 -2.94387 D6 -0.60926 -0.00183 -0.06950 0.00062 -0.07125 -0.68052 D7 1.63782 0.00242 0.01367 0.27866 0.26713 1.90495 D8 -2.15705 0.00183 0.04598 0.27489 0.29552 -1.86153 D9 -2.51727 0.00052 -0.01075 0.00702 0.00825 -2.50902 D10 -0.02895 -0.00007 0.02156 0.00325 0.03664 0.00769 D11 0.02154 -0.00323 -0.07079 -0.04273 -0.10056 -0.07902 D12 2.50986 -0.00381 -0.03848 -0.04649 -0.07217 2.43769 D13 2.34105 -0.00094 -0.01245 -0.01369 -0.02735 2.31370 D14 0.04616 0.00059 -0.02791 -0.03334 -0.06210 -0.01594 D15 -0.11926 -0.00008 0.03411 -0.00162 0.03134 -0.08792 D16 -2.41415 0.00146 0.01864 -0.02128 -0.00340 -2.41756 Item Value Threshold Converged? Maximum Force 0.010168 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.464867 0.001800 NO RMS Displacement 0.139546 0.001200 NO Predicted change in Energy=-2.208222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:48:40 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.023432 0.309629 -0.140686 2 17 0 -1.038404 -1.417544 1.335774 3 17 0 -3.105956 -0.175463 -0.720967 4 17 0 1.071651 -0.125374 -0.909692 5 6 0 -0.995506 1.924846 0.721973 6 6 0 -1.029527 2.179861 -0.694726 7 17 0 0.458017 3.027674 -1.445570 8 17 0 -2.576381 2.927076 -1.438866 9 17 0 -2.495120 2.383169 1.730220 10 17 0 0.516318 2.286459 1.756060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.272286 0.000000 3 Cl 2.215615 3.169814 0.000000 4 Cl 2.273757 3.341280 4.182168 0.000000 5 C 1.831362 3.398553 3.308682 3.337495 0.000000 6 C 1.950580 4.130899 3.140031 3.126542 1.439870 7 Cl 3.359343 5.452991 4.846344 3.256597 2.833232 8 Cl 3.308769 5.379565 3.228247 4.785981 2.858821 9 Cl 3.156854 4.089380 3.595558 5.097429 1.864260 10 Cl 3.142663 4.038989 5.031659 3.637522 1.867006 6 7 8 9 10 6 C 0.000000 7 Cl 1.869584 0.000000 8 Cl 1.872120 3.036073 0.000000 9 Cl 2.840715 4.384296 3.216450 0.000000 10 Cl 2.899543 3.286827 4.492519 3.013101 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4669257 0.4134298 0.3636363 Leave Link 202 at Sat Feb 6 19:48:40 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1869.9887407845 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 19:48:40 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:48:40 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 19:48:40 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= -4783.19894554436 Leave Link 401 at Sat Feb 6 19:48:42 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.01167310153 DIIS: error= 1.84D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.01167310153 IErMin= 1 ErrMin= 1.84D-02 ErrMax= 1.84D-02 EMaxC= 1.00D-01 BMatC= 3.61D-02 BMatP= 3.61D-02 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.54D-02 MaxDP=2.02D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.09D-02 CP: 1.00D+00 E= -4779.33252663961 Delta-E= 3.679146461922 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.72D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4783.01167310153 IErMin= 1 ErrMin= 1.84D-02 ErrMax= 3.72D-01 EMaxC= 1.00D+00 BMatC= 6.78D+00 BMatP= 3.61D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D+00 0.155D-02 Coeff: 0.998D+00 0.155D-02 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.38D-03 MaxDP=4.17D-02 DE= 3.68D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.68D-03 CP: 9.97D-01 -2.84D-03 E= -4783.02114468430 Delta-E= -3.688618044694 Rises=F Damp=F DIIS: error= 1.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.02114468430 IErMin= 3 ErrMin= 1.30D-02 ErrMax= 1.30D-02 EMaxC= 1.00D+00 BMatC= 7.78D-03 BMatP= 3.61D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-01 0.254D-01 0.909D+00 Coeff: 0.656D-01 0.254D-01 0.909D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=3.79D-02 DE=-3.69D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 6.05D-04 CP: 9.99D-01 3.07D-02 9.51D-01 E= -4783.02212447227 Delta-E= -0.000979787968 Rises=F Damp=F DIIS: error= 8.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.02212447227 IErMin= 4 ErrMin= 8.65D-03 ErrMax= 8.65D-03 EMaxC= 1.00D+00 BMatC= 4.99D-03 BMatP= 7.78D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.513D-02 0.507D+00 0.489D+00 Coeff: -0.112D-02 0.513D-02 0.507D+00 0.489D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.72D-04 MaxDP=2.92D-02 DE=-9.80D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 9.98D-01 2.60D-02 1.03D+00 3.90D-01 E= -4783.02467595127 Delta-E= -0.002551478998 Rises=F Damp=F DIIS: error= 5.54D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.02467595127 IErMin= 5 ErrMin= 5.54D-03 ErrMax= 5.54D-03 EMaxC= 1.00D+00 BMatC= 1.71D-03 BMatP= 4.99D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02-0.498D-03 0.336D+00 0.347D+00 0.321D+00 Coeff: -0.329D-02-0.498D-03 0.336D+00 0.347D+00 0.321D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=7.65D-03 DE=-2.55D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 5.49D-05 CP: 9.98D-01 1.96D-02 1.03D+00 5.42D-01 4.92D-01 E= -4783.02594390616 Delta-E= -0.001267954895 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.02594390616 IErMin= 6 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D+00 BMatC= 5.41D-05 BMatP= 1.71D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02-0.406D-03 0.115D+00 0.757D-01 0.325D-01 0.778D+00 Coeff: -0.142D-02-0.406D-03 0.115D+00 0.757D-01 0.325D-01 0.778D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.60D-05 MaxDP=1.09D-03 DE=-1.27D-03 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 3.30D-05 CP: 9.98D-01 1.81D-02 1.03D+00 5.37D-01 4.84D-01 CP: 1.06D+00 E= -4783.02597302884 Delta-E= -0.000029122677 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.02597302884 IErMin= 7 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D+00 BMatC= 6.25D-06 BMatP= 5.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-03-0.772D-04-0.651D-02-0.451D-01-0.801D-01 0.539D+00 Coeff-Com: 0.593D+00 Coeff: -0.181D-03-0.772D-04-0.651D-02-0.451D-01-0.801D-01 0.539D+00 Coeff: 0.593D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.28D-05 MaxDP=6.06D-04 DE=-2.91D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.98D-01 1.75D-02 1.04D+00 5.38D-01 4.75D-01 CP: 1.35D+00 7.29D-01 E= -4783.02597977672 Delta-E= -0.000006747880 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.02597977672 IErMin= 8 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D+00 BMatC= 1.17D-06 BMatP= 6.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-04 0.160D-04-0.182D-01-0.280D-01-0.345D-01 0.177D+00 Coeff-Com: 0.281D+00 0.622D+00 Coeff: 0.819D-04 0.160D-04-0.182D-01-0.280D-01-0.345D-01 0.177D+00 Coeff: 0.281D+00 0.622D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=2.02D-04 DE=-6.75D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 9.98D-01 1.78D-02 1.04D+00 5.42D-01 4.86D-01 CP: 1.38D+00 7.99D-01 7.78D-01 E= -4783.02598076241 Delta-E= -0.000000985690 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.02598076241 IErMin= 9 ErrMin= 4.22D-05 ErrMax= 4.22D-05 EMaxC= 1.00D+00 BMatC= 1.02D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04 0.161D-04-0.939D-02-0.926D-02-0.766D-02 0.365D-01 Coeff-Com: 0.796D-01 0.297D+00 0.613D+00 Coeff: 0.638D-04 0.161D-04-0.939D-02-0.926D-02-0.766D-02 0.365D-01 Coeff: 0.796D-01 0.297D+00 0.613D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=5.43D-05 DE=-9.86D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.91D-01 CP: 1.39D+00 8.10D-01 8.82D-01 9.27D-01 E= -4783.02598086286 Delta-E= -0.000000100449 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.02598086286 IErMin=10 ErrMin= 8.07D-06 ErrMax= 8.07D-06 EMaxC= 1.00D+00 BMatC= 4.46D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-05 0.114D-05 0.780D-03 0.247D-02 0.342D-02-0.236D-01 Coeff-Com: -0.312D-01-0.398D-01 0.172D+00 0.916D+00 Coeff: 0.274D-05 0.114D-05 0.780D-03 0.247D-02 0.342D-02-0.236D-01 Coeff: -0.312D-01-0.398D-01 0.172D+00 0.916D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.65D-05 DE=-1.00D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.07D-07 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.20D-01 9.23D-01 1.13D+00 1.16D+00 E= -4783.02598087508 Delta-E= -0.000000012225 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.02598087508 IErMin=11 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D+00 BMatC= 2.15D-09 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05-0.120D-05 0.143D-02 0.210D-02 0.220D-02-0.157D-01 Coeff-Com: -0.235D-01-0.507D-01 0.237D-01 0.488D+00 0.572D+00 Coeff: -0.406D-05-0.120D-05 0.143D-02 0.210D-02 0.220D-02-0.157D-01 Coeff: -0.235D-01-0.507D-01 0.237D-01 0.488D+00 0.572D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=1.06D-05 DE=-1.22D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.22D-01 9.35D-01 1.17D+00 1.31D+00 CP: 1.06D+00 E= -4783.02598087820 Delta-E= -0.000000003116 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.02598087820 IErMin=12 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D+00 BMatC= 1.18D-10 BMatP= 2.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-05-0.328D-06 0.107D-03-0.258D-03-0.522D-03 0.318D-02 Coeff-Com: 0.396D-02 0.622D-03-0.434D-01-0.151D+00 0.117D+00 0.107D+01 Coeff: -0.228D-05-0.328D-06 0.107D-03-0.258D-03-0.522D-03 0.318D-02 Coeff: 0.396D-02 0.622D-03-0.434D-01-0.151D+00 0.117D+00 0.107D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.58D-07 MaxDP=1.36D-05 DE=-3.12D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.91D-01 CP: 1.40D+00 8.23D-01 9.42D-01 1.21D+00 1.45D+00 CP: 1.44D+00 1.49D+00 E= -4783.02598087931 Delta-E= -0.000000001108 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.02598087931 IErMin=13 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D+00 BMatC= 1.22D-10 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-06 0.100D-06-0.265D-03-0.528D-03-0.623D-03 0.499D-02 Coeff-Com: 0.694D-02 0.112D-01-0.260D-01-0.194D+00-0.783D-01 0.553D+00 Coeff-Com: 0.723D+00 Coeff: -0.166D-06 0.100D-06-0.265D-03-0.528D-03-0.623D-03 0.499D-02 Coeff: 0.694D-02 0.112D-01-0.260D-01-0.194D+00-0.783D-01 0.553D+00 Coeff: 0.723D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=6.96D-06 DE=-1.11D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.23D-01 9.45D-01 1.22D+00 1.50D+00 CP: 1.64D+00 1.81D+00 1.35D+00 E= -4783.02598087962 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.02598087962 IErMin=14 ErrMin= 4.55D-07 ErrMax= 4.55D-07 EMaxC= 1.00D+00 BMatC= 1.54D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-06 0.108D-06-0.185D-03-0.202D-03-0.163D-03 0.171D-02 Coeff-Com: 0.253D-02 0.584D-02 0.136D-02-0.590D-01-0.826D-01-0.368D-01 Coeff-Com: 0.415D+00 0.752D+00 Coeff: 0.598D-06 0.108D-06-0.185D-03-0.202D-03-0.163D-03 0.171D-02 Coeff: 0.253D-02 0.584D-02 0.136D-02-0.590D-01-0.826D-01-0.368D-01 Coeff: 0.415D+00 0.752D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.02D-06 DE=-3.15D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.23D-01 9.45D-01 1.23D+00 1.52D+00 CP: 1.73D+00 2.04D+00 1.71D+00 1.07D+00 E= -4783.02598087974 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.02598087974 IErMin=15 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D+00 BMatC= 7.36D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-06-0.985D-09-0.214D-04 0.344D-04 0.765D-04-0.605D-03 Coeff-Com: -0.670D-03-0.911D-04 0.795D-02 0.245D-01-0.221D-01-0.179D+00 Coeff-Com: -0.495D-02 0.376D+00 0.799D+00 Coeff: 0.348D-06-0.985D-09-0.214D-04 0.344D-04 0.765D-04-0.605D-03 Coeff: -0.670D-03-0.911D-04 0.795D-02 0.245D-01-0.221D-01-0.179D+00 Coeff: -0.495D-02 0.376D+00 0.799D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=2.16D-06 DE=-1.22D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.23D-01 9.45D-01 1.23D+00 1.53D+00 CP: 1.79D+00 2.15D+00 1.94D+00 1.37D+00 1.09D+00 E= -4783.02598087979 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.75D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.02598087979 IErMin=16 ErrMin= 6.75D-08 ErrMax= 6.75D-08 EMaxC= 1.00D+00 BMatC= 5.59D-13 BMatP= 7.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-07-0.208D-07 0.226D-04 0.339D-04 0.385D-04-0.447D-03 Coeff-Com: -0.600D-03-0.909D-03 0.190D-02 0.195D-01 0.909D-02-0.523D-01 Coeff-Com: -0.833D-01-0.174D-01 0.288D+00 0.837D+00 Coeff: 0.569D-07-0.208D-07 0.226D-04 0.339D-04 0.385D-04-0.447D-03 Coeff: -0.600D-03-0.909D-03 0.190D-02 0.195D-01 0.909D-02-0.523D-01 Coeff: -0.833D-01-0.174D-01 0.288D+00 0.837D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=5.75D-07 DE=-4.55D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 6.74D-09 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.23D-01 9.45D-01 1.23D+00 1.53D+00 CP: 1.80D+00 2.18D+00 2.02D+00 1.47D+00 1.35D+00 CP: 1.13D+00 E= -4783.02598087973 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.02598087979 IErMin=16 ErrMin= 6.75D-08 ErrMax= 6.97D-08 EMaxC= 1.00D+00 BMatC= 3.10D-13 BMatP= 5.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-07-0.274D-08 0.137D-04 0.130D-04 0.119D-04-0.832D-04 Coeff-Com: -0.168D-03-0.394D-03-0.638D-03 0.363D-02 0.679D-02 0.742D-02 Coeff-Com: -0.294D-01-0.595D-01-0.113D-01 0.278D+00 0.805D+00 Coeff: -0.521D-07-0.274D-08 0.137D-04 0.130D-04 0.119D-04-0.832D-04 Coeff: -0.168D-03-0.394D-03-0.638D-03 0.363D-02 0.679D-02 0.742D-02 Coeff: -0.294D-01-0.595D-01-0.113D-01 0.278D+00 0.805D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.42D-07 DE= 5.91D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.85D-09 CP: 9.98D-01 1.79D-02 1.04D+00 5.43D-01 4.92D-01 CP: 1.40D+00 8.23D-01 9.45D-01 1.23D+00 1.53D+00 CP: 1.80D+00 2.18D+00 2.04D+00 1.51D+00 1.41D+00 CP: 1.30D+00 1.23D+00 E= -4783.02598087980 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -4783.02598087980 IErMin=18 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D+00 BMatC= 1.08D-14 BMatP= 3.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-08 0.393D-08-0.253D-05-0.398D-05-0.571D-05 0.528D-04 Coeff-Com: 0.682D-04 0.110D-03-0.101D-03-0.206D-02-0.111D-02 0.567D-02 Coeff-Com: 0.100D-01-0.805D-04-0.317D-01-0.109D+00 0.104D-01 0.112D+01 Coeff: -0.273D-08 0.393D-08-0.253D-05-0.398D-05-0.571D-05 0.528D-04 Coeff: 0.682D-04 0.110D-03-0.101D-03-0.206D-02-0.111D-02 0.567D-02 Coeff: 0.100D-01-0.805D-04-0.317D-01-0.109D+00 0.104D-01 0.112D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=9.61D-08 DE=-6.91D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.02598088 A.U. after 18 cycles Convg = 0.5129D-08 -V/T = 2.0036 KE= 4.765914878719D+03 PE=-1.514019249902D+04 EE= 3.721262898641D+03 Leave Link 502 at Sat Feb 6 19:49:31 2010, MaxMem= 33554432 cpu: 48.9 (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 19:49:31 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 19:49:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:49:39 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.87194301D+00 1.47594418D-02 1.33637527D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.009981129 0.004446767 -0.011918886 2 17 0.003360884 -0.001071528 0.005799594 3 17 -0.004036887 0.001146513 -0.002545401 4 17 -0.006799852 0.000231174 0.003660410 5 6 -0.005430727 0.008286504 0.011711723 6 6 0.002838267 -0.001378235 -0.001485449 7 17 -0.009965736 -0.003863926 0.001491888 8 17 0.011388226 -0.000722763 0.002321453 9 17 0.005538493 -0.004422470 -0.001310717 10 17 -0.006873798 -0.002652035 -0.007724615 ------------------------------------------------------------------- Cartesian Forces: Max 0.011918886 RMS 0.005935146 Leave Link 716 at Sat Feb 6 19:49:39 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 0.010619084 RMS 0.004274084 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 = .42741D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -2.37D-03 DEPred=-2.21D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 5.74D-01 DXNew= 1.4122D+00 1.7207D+00 Trust test= 1.07D+00 RLast= 5.74D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.02776 0.03615 0.04229 0.04937 Eigenvalues --- 0.05558 0.06187 0.08141 0.09134 0.09698 Eigenvalues --- 0.11323 0.12939 0.14113 0.15495 0.20428 Eigenvalues --- 0.25227 0.26398 0.28614 0.29468 0.29654 Eigenvalues --- 0.30877 0.36479 0.43848 0.759901000.00000 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=-2.18340683D-03 EMin= 7.89242624D-03 Quartic linear search produced a step of -0.23081. Iteration 1 RMS(Cart)= 0.04837227 RMS(Int)= 0.00384847 Iteration 2 RMS(Cart)= 0.00204606 RMS(Int)= 0.00326377 Iteration 3 RMS(Cart)= 0.00004472 RMS(Int)= 0.00326370 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00326370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29400 0.00456 0.01988 -0.00204 0.01783 4.31183 R2 4.18690 0.00421 0.00602 0.01773 0.02374 4.21065 R3 4.29678 -0.00754 -0.00981 -0.01345 -0.02327 4.27351 R4 3.46077 -0.00089 0.00782 -0.00944 -0.00177 3.45900 R5 3.68606 -0.00418 -0.00923 -0.00428 -0.01356 3.67251 R6 2.72096 0.00097 0.00246 -0.00318 -0.00047 2.72049 R7 3.52294 -0.00625 -0.01378 0.00948 -0.00430 3.51864 R8 3.52813 -0.01036 -0.00930 -0.00699 -0.01628 3.51185 R9 3.53300 -0.01028 -0.01184 0.00290 -0.00894 3.52406 R10 3.53779 -0.01062 -0.00900 -0.00207 -0.01107 3.52672 A1 1.56836 0.00450 0.00014 0.03302 0.03875 1.60711 A2 1.65129 0.00030 -0.03116 0.03930 -0.00017 1.65112 A3 1.94381 -0.00747 0.04613 -0.08672 -0.04058 1.90323 A4 2.72219 -0.00643 0.04582 -0.08550 -0.03922 2.68297 A5 1.90795 -0.00313 -0.01249 0.01939 0.00921 1.91716 A6 1.70378 -0.00135 -0.00299 0.01928 0.02153 1.72532 A7 1.89020 0.00303 -0.01074 0.02734 0.01370 1.90390 A8 1.66117 0.00108 -0.00561 -0.00735 -0.01916 1.64201 A9 2.04803 0.00144 -0.00053 -0.01027 -0.01089 2.03714 A10 2.03094 -0.00328 -0.00518 0.00836 0.00348 2.03442 A11 2.05961 0.00415 0.01331 0.01281 0.03232 2.09193 A12 2.12915 -0.00248 -0.00979 -0.01389 -0.02946 2.09969 A13 1.87990 0.00081 0.00404 0.00079 0.00481 1.88470 A14 2.14884 -0.00049 -0.00017 -0.01504 -0.01455 2.13429 A15 2.09228 0.00449 0.00405 0.02351 0.02708 2.11936 A16 2.04504 0.00388 0.00842 0.00037 0.00841 2.05345 A17 2.07293 -0.00103 -0.00643 0.00442 -0.00157 2.07136 A18 1.89314 -0.00474 -0.00627 -0.00786 -0.01415 1.87899 D1 -1.15088 0.00125 -0.00878 -0.00312 -0.01906 -1.16994 D2 1.11248 0.00050 -0.00865 -0.00385 -0.01951 1.09297 D3 0.55473 0.00199 0.00314 0.00809 0.01233 0.56706 D4 2.81809 0.00124 0.00326 0.00737 0.01188 2.82997 D5 -2.94387 0.00265 0.01632 -0.02448 -0.00770 -2.95157 D6 -0.68052 0.00191 0.01645 -0.02520 -0.00815 -0.68867 D7 1.90495 -0.00110 -0.06166 -0.04832 -0.10383 1.80112 D8 -1.86153 -0.00402 -0.06821 -0.04929 -0.11130 -1.97283 D9 -2.50902 0.00200 -0.00190 0.01234 0.00761 -2.50141 D10 0.00769 -0.00091 -0.00846 0.01137 0.00013 0.00782 D11 -0.07902 0.00235 0.02321 -0.04296 -0.02291 -0.10193 D12 2.43769 -0.00056 0.01666 -0.04393 -0.03039 2.40730 D13 2.31370 0.00119 0.00631 0.03106 0.03771 2.35141 D14 -0.01594 0.00557 0.01433 0.03834 0.05290 0.03696 D15 -0.08792 -0.00295 -0.00723 0.03069 0.02365 -0.06426 D16 -2.41756 0.00143 0.00079 0.03797 0.03884 -2.37872 Item Value Threshold Converged? Maximum Force 0.010619 0.000450 NO RMS Force 0.004274 0.000300 NO Maximum Displacement 0.119069 0.001800 NO RMS Displacement 0.048756 0.001200 NO Predicted change in Energy=-1.416176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:49:39 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 -1.038942 0.310884 -0.146264 2 17 0 -0.975395 -1.372108 1.393140 3 17 0 -3.124646 -0.201182 -0.739907 4 17 0 1.026411 -0.113095 -0.964001 5 6 0 -1.018482 1.919749 0.726426 6 6 0 -1.022674 2.176578 -0.690093 7 17 0 0.486869 2.986076 -1.427436 8 17 0 -2.525022 2.981925 -1.449896 9 17 0 -2.517865 2.336841 1.748618 10 17 0 0.491405 2.294666 1.742934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.281724 0.000000 3 Cl 2.228179 3.246572 0.000000 4 Cl 2.261445 3.338930 4.158035 0.000000 5 C 1.830425 3.358971 3.329326 3.342393 0.000000 6 C 1.943407 4.115248 3.174037 3.084863 1.439620 7 Cl 3.335589 5.393295 4.865629 3.179739 2.835887 8 Cl 3.323003 5.426029 3.315992 4.735812 2.852062 9 Cl 3.143612 4.032602 3.605898 5.091403 1.861986 10 Cl 3.137901 3.964731 5.046739 3.662109 1.858389 6 7 8 9 10 6 C 0.000000 7 Cl 1.864855 0.000000 8 Cl 1.866262 3.011978 0.000000 9 Cl 2.865064 4.420097 3.262925 0.000000 10 Cl 2.868101 3.244890 4.445820 3.009571 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4664859 0.4130551 0.3670023 Leave Link 202 at Sat Feb 6 19:49:39 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1871.4205229152 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 19:49:39 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:49:39 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 19:49:40 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.20063816949 Leave Link 401 at Sat Feb 6 19:49:41 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.02572891842 DIIS: error= 4.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.02572891842 IErMin= 1 ErrMin= 4.21D-03 ErrMax= 4.21D-03 EMaxC= 1.00D-01 BMatC= 4.00D-03 BMatP= 4.00D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.34D-04 MaxDP=9.35D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.95D-04 CP: 1.00D+00 E= -4783.02665354400 Delta-E= -0.000924625581 Rises=F Damp=T DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.02665354400 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 4.00D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.968D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.948D+00 0.195D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.14D-04 MaxDP=5.66D-03 DE=-9.25D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.03D-04 CP: 1.00D+00 2.02D+00 E= -4783.02686790054 Delta-E= -0.000214356532 Rises=F Damp=F DIIS: error= 5.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4783.02686790054 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 5.50D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 1.19D-01 WtEn= 8.81D-01 Coeff-Com: -0.828D+00 0.165D+01 0.175D+00 Coeff-En: 0.000D+00 0.353D+00 0.647D+00 Coeff: -0.984D-01 0.508D+00 0.591D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.82D-04 MaxDP=2.14D-02 DE=-2.14D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.29D-04 CP: 1.00D+00 2.28D+00 -1.57D+00 E= -4783.01776437883 Delta-E= 0.009103521706 Rises=F Damp=F DIIS: error= 2.10D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -4783.02686790054 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.03D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.825D+00 0.175D+00 Coeff: 0.000D+00 0.000D+00 0.825D+00 0.175D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.97D-04 MaxDP=1.01D-02 DE= 9.10D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.76D-05 CP: 1.00D+00 2.24D+00 -4.84D-01 2.05D-01 E= -4783.02672706418 Delta-E= -0.008962685350 Rises=F Damp=F DIIS: error= 5.56D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -4783.02686790054 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 5.56D-03 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 1.03D-03 IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01 Coeff-Com: -0.105D+00 0.207D+00 0.528D+00 0.492D-01 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.524D+00 0.000D+00 0.476D+00 Coeff: -0.124D-01 0.244D-01 0.524D+00 0.582D-02 0.458D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=8.47D-03 DE=-8.96D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 2.14D+00 2.52D-01 2.36D-01 2.80D-01 E= -4783.02763810990 Delta-E= -0.000911045723 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.02763810990 IErMin= 6 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.545D-01-0.109D+00 0.345D+00-0.341D-01 0.369D+00 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.134D+00 0.000D+00 0.000D+00 0.866D+00 Coeff: 0.536D-01-0.107D+00 0.341D+00-0.336D-01 0.363D+00 0.384D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=1.31D-03 DE=-9.11D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 9.09D-06 CP: 1.00D+00 2.15D+00 3.24D-01 1.34D-01 5.55D-01 CP: 5.69D-01 E= -4783.02771479418 Delta-E= -0.000076684273 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.02771479418 IErMin= 7 ErrMin= 5.31D-05 ErrMax= 5.31D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-01-0.828D-01 0.922D-01-0.236D-01 0.132D+00 0.207D+00 Coeff-Com: 0.634D+00 Coeff: 0.417D-01-0.828D-01 0.922D-01-0.236D-01 0.132D+00 0.207D+00 Coeff: 0.634D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.10D-04 DE=-7.67D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 1.00D+00 2.15D+00 3.24D-01 1.40D-01 5.95D-01 CP: 7.43D-01 1.14D+00 E= -4783.02771549745 Delta-E= -0.000000703276 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.02771549745 IErMin= 8 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 4.85D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.259D-02-0.982D-01 0.326D-02-0.907D-01-0.594D-01 Coeff-Com: 0.348D+00 0.895D+00 Coeff: -0.115D-02 0.259D-02-0.982D-01 0.326D-02-0.907D-01-0.594D-01 Coeff: 0.348D+00 0.895D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=2.61D-04 DE=-7.03D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 2.39D-06 CP: 1.00D+00 2.15D+00 3.30D-01 1.42D-01 6.42D-01 CP: 8.93D-01 1.66D+00 1.41D+00 E= -4783.02771594699 Delta-E= -0.000000449541 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.02771594699 IErMin= 9 ErrMin= 1.94D-05 ErrMax= 1.94D-05 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 4.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.243D-01-0.565D-01 0.121D-01-0.724D-01-0.101D+00 Coeff-Com: -0.146D+00 0.119D+00 0.123D+01 Coeff: -0.122D-01 0.243D-01-0.565D-01 0.121D-01-0.724D-01-0.101D+00 Coeff: -0.146D+00 0.119D+00 0.123D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.46D-04 DE=-4.50D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 2.15D+00 3.31D-01 1.45D-01 6.82D-01 CP: 1.02D+00 2.15D+00 2.11D+00 1.66D+00 E= -4783.02771613800 Delta-E= -0.000000191010 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.02771613800 IErMin=10 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.129D-01-0.146D-01 0.632D-02-0.251D-01-0.461D-01 Coeff-Com: -0.150D+00-0.110D+00 0.728D+00 0.605D+00 Coeff: -0.649D-02 0.129D-01-0.146D-01 0.632D-02-0.251D-01-0.461D-01 Coeff: -0.150D+00-0.110D+00 0.728D+00 0.605D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=6.98D-05 DE=-1.91D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 5.09D-07 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.91D-01 CP: 1.06D+00 2.29D+00 2.32D+00 1.95D+00 1.04D+00 E= -4783.02771615981 Delta-E= -0.000000021804 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.02771615981 IErMin=11 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 4.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.102D-02 0.869D-02-0.899D-03 0.901D-02 0.101D-01 Coeff-Com: -0.214D-01-0.789D-01-0.417D-01 0.239D+00 0.877D+00 Coeff: 0.506D-03-0.102D-02 0.869D-02-0.899D-03 0.901D-02 0.101D-01 Coeff: -0.214D-01-0.789D-01-0.417D-01 0.239D+00 0.877D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.41D-05 DE=-2.18D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.95D-01 CP: 1.08D+00 2.35D+00 2.43D+00 2.15D+00 1.31D+00 CP: 1.28D+00 E= -4783.02771616407 Delta-E= -0.000000004266 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.02771616407 IErMin=12 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.201D-02 0.551D-02-0.114D-02 0.695D-02 0.104D-01 Coeff-Com: 0.938D-02-0.221D-01-0.116D+00 0.330D-01 0.430D+00 0.644D+00 Coeff: 0.101D-02-0.201D-02 0.551D-02-0.114D-02 0.695D-02 0.104D-01 Coeff: 0.938D-02-0.221D-01-0.116D+00 0.330D-01 0.430D+00 0.644D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=8.66D-06 DE=-4.27D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.95D-01 CP: 1.08D+00 2.37D+00 2.46D+00 2.20D+00 1.42D+00 CP: 1.46D+00 1.07D+00 E= -4783.02771616475 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.02771616475 IErMin=13 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.570D-03 0.448D-03-0.273D-03 0.940D-03 0.230D-02 Coeff-Com: 0.116D-01 0.125D-01-0.504D-01-0.561D-01-0.534D-01 0.361D+00 Coeff-Com: 0.771D+00 Coeff: 0.287D-03-0.570D-03 0.448D-03-0.273D-03 0.940D-03 0.230D-02 Coeff: 0.116D-01 0.125D-01-0.504D-01-0.561D-01-0.534D-01 0.361D+00 Coeff: 0.771D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=5.08D-06 DE=-6.72D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.96D-01 CP: 1.08D+00 2.37D+00 2.48D+00 2.23D+00 1.48D+00 CP: 1.63D+00 1.50D+00 1.17D+00 E= -4783.02771616498 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 4.67D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.02771616498 IErMin=14 ErrMin= 4.67D-07 ErrMax= 4.67D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.385D-03-0.145D-02 0.256D-03-0.177D-02-0.253D-02 Coeff-Com: 0.597D-03 0.102D-01 0.197D-01-0.263D-01-0.144D+00-0.651D-01 Coeff-Com: 0.254D+00 0.956D+00 Coeff: -0.193D-03 0.385D-03-0.145D-02 0.256D-03-0.177D-02-0.253D-02 Coeff: 0.597D-03 0.102D-01 0.197D-01-0.263D-01-0.144D+00-0.651D-01 Coeff: 0.254D+00 0.956D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.22D-06 DE=-2.31D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 3.31D-08 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.96D-01 CP: 1.08D+00 2.38D+00 2.48D+00 2.24D+00 1.52D+00 CP: 1.72D+00 1.77D+00 1.61D+00 1.44D+00 E= -4783.02771616507 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.02771616507 IErMin=15 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.210D-03-0.446D-03 0.134D-03-0.650D-03-0.122D-02 Coeff-Com: -0.264D-02-0.116D-02 0.187D-01 0.792D-02-0.198D-01-0.107D+00 Coeff-Com: -0.128D+00 0.218D+00 0.102D+01 Coeff: -0.105D-03 0.210D-03-0.446D-03 0.134D-03-0.650D-03-0.122D-02 Coeff: -0.264D-02-0.116D-02 0.187D-01 0.792D-02-0.198D-01-0.107D+00 Coeff: -0.128D+00 0.218D+00 0.102D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=2.14D-06 DE=-9.73D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.96D-01 CP: 1.08D+00 2.38D+00 2.48D+00 2.24D+00 1.54D+00 CP: 1.76D+00 1.93D+00 1.85D+00 1.91D+00 1.35D+00 E= -4783.02771616510 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.02771616510 IErMin=16 ErrMin= 8.45D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 8.12D-13 BMatP= 1.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.254D-04 0.142D-03 0.518D-05 0.115D-03 0.420D-04 Coeff-Com: -0.141D-02-0.375D-02 0.440D-02 0.113D-01 0.330D-01-0.394D-01 Coeff-Com: -0.144D+00-0.180D+00 0.530D+00 0.790D+00 Coeff: -0.128D-04 0.254D-04 0.142D-03 0.518D-05 0.115D-03 0.420D-04 Coeff: -0.141D-02-0.375D-02 0.440D-02 0.113D-01 0.330D-01-0.394D-01 Coeff: -0.144D+00-0.180D+00 0.530D+00 0.790D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.06D-06 DE=-2.36D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 6.74D-09 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.96D-01 CP: 1.08D+00 2.38D+00 2.48D+00 2.24D+00 1.54D+00 CP: 1.78D+00 2.00D+00 1.98D+00 2.16D+00 1.74D+00 CP: 1.11D+00 E= -4783.02771616512 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -4783.02771616512 IErMin=17 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 3.62D-14 BMatP= 8.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.233D-04 0.823D-04-0.209D-04 0.110D-03 0.208D-03 Coeff-Com: 0.449D-03-0.244D-03-0.272D-02-0.956D-03 0.614D-02 0.139D-01 Coeff-Com: 0.113D-01-0.491D-01-0.109D+00 0.507D-01 0.108D+01 Coeff: 0.116D-04-0.233D-04 0.823D-04-0.209D-04 0.110D-03 0.208D-03 Coeff: 0.449D-03-0.244D-03-0.272D-02-0.956D-03 0.614D-02 0.139D-01 Coeff: 0.113D-01-0.491D-01-0.109D+00 0.507D-01 0.108D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.62D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 2.11D-09 CP: 1.00D+00 2.15D+00 3.31D-01 1.46D-01 6.96D-01 CP: 1.08D+00 2.38D+00 2.48D+00 2.24D+00 1.54D+00 CP: 1.78D+00 2.01D+00 2.00D+00 2.23D+00 1.88D+00 CP: 1.34D+00 1.29D+00 E= -4783.02771616510 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 4.57D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -4783.02771616512 IErMin=18 ErrMin= 4.57D-09 ErrMax= 4.57D-09 EMaxC= 1.00D-01 BMatC= 8.49D-15 BMatP= 3.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-05-0.881D-05 0.164D-04-0.879D-05 0.305D-04 0.754D-04 Coeff-Com: 0.311D-03 0.334D-03-0.159D-02-0.161D-02-0.108D-02 0.962D-02 Coeff-Com: 0.201D-01-0.183D-02-0.981D-01-0.600D-01 0.423D+00 0.711D+00 Coeff: 0.440D-05-0.881D-05 0.164D-04-0.879D-05 0.305D-04 0.754D-04 Coeff: 0.311D-03 0.334D-03-0.159D-02-0.161D-02-0.108D-02 0.962D-02 Coeff: 0.201D-01-0.183D-02-0.981D-01-0.600D-01 0.423D+00 0.711D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=3.69D-08 DE= 2.00D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.02771617 A.U. after 18 cycles Convg = 0.3067D-08 -V/T = 2.0036 KE= 4.765925456184D+03 PE=-1.514302560582D+04 EE= 3.722651910558D+03 Leave Link 502 at Sat Feb 6 19:50:30 2010, MaxMem= 33554432 cpu: 48.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:50:30 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 19:50:30 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:50:38 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.90552575D+00 2.89684136D-02 1.35518228D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.007708448 0.003053425 -0.011880090 2 17 0.001514817 0.000143803 0.003431795 3 17 -0.001276896 0.002403893 -0.000696476 4 17 -0.004577255 -0.002159220 0.004026256 5 6 -0.002319423 0.007205038 0.011772609 6 6 -0.000605583 -0.000639247 -0.002055344 7 17 -0.008502688 -0.001054640 0.001183512 8 17 0.007574624 -0.003132070 0.002778894 9 17 0.005422849 -0.002949764 -0.004139593 10 17 -0.004938892 -0.002871218 -0.004421563 ------------------------------------------------------------------- Cartesian Forces: Max 0.011880090 RMS 0.004938707 Leave Link 716 at Sat Feb 6 19:50:38 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 0.008575944 RMS 0.003473714 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 = .34737D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -1.74D-03 DEPred=-1.42D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.3750D+00 6.2423D-01 Trust test= 1.23D+00 RLast= 2.08D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00925 0.02548 0.03976 0.04543 0.05049 Eigenvalues --- 0.05089 0.06158 0.08213 0.09239 0.09567 Eigenvalues --- 0.11316 0.12673 0.14007 0.15879 0.20893 Eigenvalues --- 0.24901 0.25666 0.28406 0.29371 0.29575 Eigenvalues --- 0.30961 0.34921 0.39132 0.720421000.00000 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=-1.24909145D-03 EMin= 9.25352579D-03 Quartic linear search produced a step of 0.29559. Iteration 1 RMS(Cart)= 0.02949626 RMS(Int)= 0.00066123 Iteration 2 RMS(Cart)= 0.00067568 RMS(Int)= 0.00012268 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31183 0.00225 0.00527 0.00894 0.01422 4.32605 R2 4.21065 0.00083 0.00702 0.00586 0.01287 4.22352 R3 4.27351 -0.00523 -0.00688 -0.01460 -0.02148 4.25203 R4 3.45900 0.00013 -0.00052 0.00606 0.00548 3.46449 R5 3.67251 -0.00340 -0.00401 -0.02532 -0.02938 3.64313 R6 2.72049 0.00090 -0.00014 -0.00100 -0.00101 2.71948 R7 3.51864 -0.00730 -0.00127 -0.00926 -0.01053 3.50811 R8 3.51185 -0.00701 -0.00481 -0.01314 -0.01796 3.49389 R9 3.52406 -0.00781 -0.00264 -0.00579 -0.00844 3.51563 R10 3.52672 -0.00858 -0.00327 -0.01042 -0.01369 3.51303 A1 1.60711 0.00481 0.01145 0.00081 0.01231 1.61943 A2 1.65112 -0.00316 -0.00005 0.01337 0.01332 1.66444 A3 1.90323 -0.00564 -0.01199 -0.04343 -0.05504 1.84819 A4 2.68297 -0.00492 -0.01159 -0.03975 -0.05168 2.63129 A5 1.91716 -0.00366 0.00272 -0.00311 -0.00032 1.91684 A6 1.72532 -0.00376 0.00636 -0.00432 0.00216 1.72748 A7 1.90390 0.00399 0.00405 0.00631 0.01024 1.91414 A8 1.64201 0.00529 -0.00566 0.01737 0.01163 1.65364 A9 2.03714 -0.00197 -0.00322 -0.00098 -0.00420 2.03294 A10 2.03442 0.00041 0.00103 0.00767 0.00857 2.04299 A11 2.09193 -0.00065 0.00955 -0.00861 0.00099 2.09292 A12 2.09969 0.00162 -0.00871 0.00151 -0.00720 2.09249 A13 1.88470 0.00106 0.00142 0.00730 0.00872 1.89342 A14 2.13429 0.00334 -0.00430 0.00114 -0.00310 2.13119 A15 2.11936 -0.00084 0.00800 0.01316 0.02116 2.14052 A16 2.05345 0.00190 0.00249 -0.00878 -0.00633 2.04711 A17 2.07136 -0.00050 -0.00046 -0.00160 -0.00231 2.06905 A18 1.87899 -0.00291 -0.00418 -0.00858 -0.01286 1.86613 D1 -1.16994 -0.00131 -0.00563 0.00628 0.00041 -1.16953 D2 1.09297 -0.00133 -0.00577 0.02470 0.01871 1.11168 D3 0.56706 0.00028 0.00365 -0.01248 -0.00876 0.55830 D4 2.82997 0.00026 0.00351 0.00594 0.00954 2.83951 D5 -2.95157 0.00300 -0.00228 0.00690 0.00474 -2.94683 D6 -0.68867 0.00298 -0.00241 0.02532 0.02304 -0.66563 D7 1.80112 0.00185 -0.03069 0.04261 0.01207 1.81320 D8 -1.97283 0.00009 -0.03290 0.05064 0.01784 -1.95499 D9 -2.50141 0.00011 0.00225 -0.00693 -0.00476 -2.50617 D10 0.00782 -0.00164 0.00004 0.00109 0.00101 0.00883 D11 -0.10193 0.00174 -0.00677 0.00383 -0.00305 -0.10498 D12 2.40730 -0.00001 -0.00898 0.01186 0.00272 2.41002 D13 2.35141 -0.00065 0.01115 -0.00149 0.00969 2.36110 D14 0.03696 0.00248 0.01564 0.02550 0.04111 0.07807 D15 -0.06426 -0.00416 0.00699 -0.00461 0.00247 -0.06180 D16 -2.37872 -0.00103 0.01148 0.02238 0.03388 -2.34483 Item Value Threshold Converged? Maximum Force 0.008576 0.000450 NO RMS Force 0.003474 0.000300 NO Maximum Displacement 0.106972 0.001800 NO RMS Displacement 0.029600 0.001200 NO Predicted change in Energy=-7.331195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:50:38 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 -1.034649 0.308862 -0.170064 2 17 0 -0.970995 -1.315500 1.441781 3 17 0 -3.126929 -0.207680 -0.762295 4 17 0 1.017949 -0.122518 -0.984684 5 6 0 -1.019077 1.907477 0.727307 6 6 0 -1.024998 2.165708 -0.688408 7 17 0 0.481466 2.982294 -1.412844 8 17 0 -2.506723 3.006993 -1.431830 9 17 0 -2.520588 2.299394 1.746197 10 17 0 0.486203 2.295303 1.728359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.289246 0.000000 3 Cl 2.234992 3.276167 0.000000 4 Cl 2.250079 3.356611 4.151714 0.000000 5 C 1.833327 3.301571 3.337041 3.346830 0.000000 6 C 1.927862 4.081597 3.171205 3.081784 1.439085 7 Cl 3.315170 5.359997 4.860007 3.179779 2.826147 8 Cl 3.322494 5.412952 3.341713 4.734669 2.843220 9 Cl 3.137242 3.944791 3.597999 5.083760 1.856414 10 Cl 3.140534 3.904287 5.052030 3.672767 1.848887 6 7 8 9 10 6 C 0.000000 7 Cl 1.860391 0.000000 8 Cl 1.859018 2.988352 0.000000 9 Cl 2.860413 4.411147 3.255878 0.000000 10 Cl 2.853294 3.215453 4.410318 3.006847 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4673937 0.4152411 0.3701310 Leave Link 202 at Sat Feb 6 19:50:38 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1875.2535844103 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 19:50:38 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:38 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:50:39 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.20090127216 Leave Link 401 at Sat Feb 6 19:50:40 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.02782022282 DIIS: error= 4.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.02782022282 IErMin= 1 ErrMin= 4.00D-03 ErrMax= 4.00D-03 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.080 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.06D-04 MaxDP=1.55D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.49D-04 CP: 1.00D+00 E= -4783.02826683476 Delta-E= -0.000446611941 Rises=F Damp=T DIIS: error= 1.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.02826683476 IErMin= 2 ErrMin= 1.99D-03 ErrMax= 1.99D-03 EMaxC= 1.00D-01 BMatC= 6.75D-04 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: -0.896D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.878D+00 0.188D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=7.70D-03 DE=-4.47D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 1.00D+00 1.93D+00 E= -4783.02719315445 Delta-E= 0.001073680314 Rises=F Damp=F DIIS: error= 8.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.02826683476 IErMin= 2 ErrMin= 1.99D-03 ErrMax= 8.01D-03 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 6.75D-04 IDIUse=3 WtCom= 1.00D-01 WtEn= 9.00D-01 Coeff-Com: -0.824D+00 0.166D+01 0.162D+00 Coeff-En: 0.000D+00 0.850D+00 0.150D+00 Coeff: -0.828D-01 0.932D+00 0.151D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=1.20D-02 DE= 1.07D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.00D-04 CP: 1.00D+00 2.11D+00 -7.81D-02 E= -4783.02830066916 Delta-E= -0.001107514712 Rises=F Damp=F DIIS: error= 4.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.02830066916 IErMin= 2 ErrMin= 1.99D-03 ErrMax= 4.80D-03 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 6.75D-04 IDIUse=3 WtCom= 1.26D-01 WtEn= 8.74D-01 Coeff-Com: -0.471D+00 0.933D+00 0.248D+00 0.290D+00 Coeff-En: 0.000D+00 0.000D+00 0.329D+00 0.671D+00 Coeff: -0.594D-01 0.118D+00 0.319D+00 0.622D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=6.04D-03 DE=-1.11D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 6.99D-05 CP: 1.00D+00 2.16D+00 3.80D-01 -4.57D-01 E= -4783.02836646441 Delta-E= -0.000065795250 Rises=F Damp=F DIIS: error= 3.78D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.02836646441 IErMin= 2 ErrMin= 1.99D-03 ErrMax= 3.78D-03 EMaxC= 1.00D-01 BMatC= 6.83D-04 BMatP= 6.75D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 EnCoef did 14 forward-backward iterations Coeff-Com: 0.291D-01-0.621D-01 0.182D+00 0.549D+00 0.301D+00 Coeff-En: 0.000D+00 0.000D+00 0.512D-01 0.494D+00 0.455D+00 Coeff: 0.280D-01-0.598D-01 0.177D+00 0.547D+00 0.307D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=2.94D-03 DE=-6.58D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 2.15D+00 2.85D-01 5.11D-01 4.23D-01 E= -4783.02881114367 Delta-E= -0.000444679261 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.02881114367 IErMin= 6 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 7.11D-07 BMatP= 6.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00-0.316D+00 0.246D-01 0.235D+00 0.195D+00 0.704D+00 Coeff: 0.158D+00-0.316D+00 0.246D-01 0.235D+00 0.195D+00 0.704D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.84D-04 DE=-4.45D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 2.17D+00 2.84D-01 5.28D-01 5.46D-01 CP: 9.63D-01 E= -4783.02881238884 Delta-E= -0.000001245173 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.02881238884 IErMin= 7 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 7.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-01-0.163D+00-0.638D-02 0.647D-01 0.741D-01 0.394D+00 Coeff-Com: 0.555D+00 Coeff: 0.817D-01-0.163D+00-0.638D-02 0.647D-01 0.741D-01 0.394D+00 Coeff: 0.555D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=1.05D-04 DE=-1.25D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.00D+00 2.18D+00 2.89D-01 5.35D-01 5.71D-01 CP: 1.05D+00 9.98D-01 E= -4783.02881256082 Delta-E= -0.000000171973 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.02881256082 IErMin= 8 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-02 0.179D-01-0.108D-01-0.410D-01-0.229D-01-0.152D-01 Coeff-Com: 0.261D+00 0.820D+00 Coeff: -0.886D-02 0.179D-01-0.108D-01-0.410D-01-0.229D-01-0.152D-01 Coeff: 0.261D+00 0.820D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=5.19D-05 DE=-1.72D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 2.18D+00 2.92D-01 5.40D-01 5.89D-01 CP: 1.13D+00 1.22D+00 1.14D+00 E= -4783.02881260589 Delta-E= -0.000000045076 Rises=F Damp=F DIIS: error= 9.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.02881260589 IErMin= 8 ErrMin= 7.22D-06 ErrMax= 9.97D-06 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.274D-01-0.459D-02-0.255D-01-0.197D-01-0.575D-01 Coeff-Com: 0.294D-01 0.321D+00 0.744D+00 Coeff: -0.137D-01 0.274D-01-0.459D-02-0.255D-01-0.197D-01-0.575D-01 Coeff: 0.294D-01 0.321D+00 0.744D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.15D-05 DE=-4.51D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 1.00D+00 2.18D+00 2.91D-01 5.42D-01 5.94D-01 CP: 1.16D+00 1.32D+00 1.41D+00 1.27D+00 E= -4783.02881262009 Delta-E= -0.000000014203 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.02881262009 IErMin=10 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 5.95D-10 BMatP= 6.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.858D-02 0.830D-03-0.114D-02-0.333D-02-0.236D-01 Coeff-Com: -0.536D-01-0.657D-01 0.353D+00 0.789D+00 Coeff: -0.431D-02 0.858D-02 0.830D-03-0.114D-02-0.333D-02-0.236D-01 Coeff: -0.536D-01-0.657D-01 0.353D+00 0.789D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.62D-05 DE=-1.42D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 2.18D+00 2.91D-01 5.44D-01 5.96D-01 CP: 1.17D+00 1.40D+00 1.56D+00 1.68D+00 1.31D+00 E= -4783.02881262528 Delta-E= -0.000000005188 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.02881262528 IErMin=11 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-02-0.415D-02 0.169D-02 0.625D-02 0.416D-02 0.602D-02 Coeff-Com: -0.299D-01-0.111D+00-0.775D-01 0.279D+00 0.924D+00 Coeff: 0.206D-02-0.415D-02 0.169D-02 0.625D-02 0.416D-02 0.602D-02 Coeff: -0.299D-01-0.111D+00-0.775D-01 0.279D+00 0.924D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=2.12D-05 DE=-5.19D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 2.18D+00 2.92D-01 5.43D-01 5.96D-01 CP: 1.18D+00 1.44D+00 1.69D+00 1.98D+00 1.82D+00 CP: 1.51D+00 E= -4783.02881262793 Delta-E= -0.000000002650 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.02881262793 IErMin=12 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 9.18D-11 BMatP= 4.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-02-0.620D-02 0.400D-03 0.384D-02 0.355D-02 0.135D-01 Coeff-Com: 0.984D-02-0.168D-01-0.186D+00-0.247D+00 0.322D+00 0.110D+01 Coeff: 0.311D-02-0.620D-02 0.400D-03 0.384D-02 0.355D-02 0.135D-01 Coeff: 0.984D-02-0.168D-01-0.186D+00-0.247D+00 0.322D+00 0.110D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=1.94D-05 DE=-2.65D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 2.18D+00 2.92D-01 5.43D-01 5.96D-01 CP: 1.18D+00 1.47D+00 1.78D+00 2.25D+00 2.28D+00 CP: 2.29D+00 1.52D+00 E= -4783.02881262899 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 7.73D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.02881262899 IErMin=13 ErrMin= 7.73D-07 ErrMax= 7.73D-07 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 9.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.225D-02-0.208D-03 0.600D-03 0.845D-03 0.576D-02 Coeff-Com: 0.128D-01 0.204D-01-0.859D-01-0.213D+00-0.662D-01 0.664D+00 Coeff-Com: 0.662D+00 Coeff: 0.113D-02-0.225D-02-0.208D-03 0.600D-03 0.845D-03 0.576D-02 Coeff: 0.128D-01 0.204D-01-0.859D-01-0.213D+00-0.662D-01 0.664D+00 Coeff: 0.662D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=6.75D-06 DE=-1.06D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 2.18D+00 2.92D-01 5.43D-01 5.96D-01 CP: 1.18D+00 1.48D+00 1.81D+00 2.33D+00 2.44D+00 CP: 2.57D+00 1.97D+00 1.04D+00 E= -4783.02881262914 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.02881262914 IErMin=14 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.207D-03-0.184D-03-0.539D-03-0.313D-03 0.140D-03 Coeff-Com: 0.479D-02 0.145D-01-0.864D-02-0.595D-01-0.951D-01 0.138D+00 Coeff-Com: 0.334D+00 0.673D+00 Coeff: -0.102D-03 0.207D-03-0.184D-03-0.539D-03-0.313D-03 0.140D-03 Coeff: 0.479D-02 0.145D-01-0.864D-02-0.595D-01-0.951D-01 0.138D+00 Coeff: 0.334D+00 0.673D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.30D-08 MaxDP=1.55D-06 DE=-1.49D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 2.18D+00 2.92D-01 5.43D-01 5.96D-01 CP: 1.18D+00 1.48D+00 1.82D+00 2.35D+00 2.48D+00 CP: 2.66D+00 2.13D+00 1.24D+00 9.57D-01 E= -4783.02881262910 Delta-E= 0.000000000038 Rises=F Damp=F DIIS: error= 3.03D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4783.02881262914 IErMin=14 ErrMin= 2.61D-07 ErrMax= 3.03D-07 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 6.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-03 0.839D-03-0.289D-04-0.520D-03-0.416D-03-0.171D-02 Coeff-Com: -0.101D-02 0.165D-02 0.196D-01 0.319D-01-0.282D-01-0.128D+00 Coeff-Com: -0.308D-01 0.351D+00 0.786D+00 Coeff: -0.420D-03 0.839D-03-0.289D-04-0.520D-03-0.416D-03-0.171D-02 Coeff: -0.101D-02 0.165D-02 0.196D-01 0.319D-01-0.282D-01-0.128D+00 Coeff: -0.308D-01 0.351D+00 0.786D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.91D-08 MaxDP=8.05D-07 DE= 3.82D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 7.82D-09 CP: 1.00D+00 2.18D+00 2.92D-01 5.43D-01 5.97D-01 CP: 1.18D+00 1.48D+00 1.82D+00 2.35D+00 2.49D+00 CP: 2.71D+00 2.24D+00 1.37D+00 1.24D+00 1.10D+00 E= -4783.02881262918 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.02881262918 IErMin=16 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 5.39D-14 BMatP= 5.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-04 0.121D-03 0.155D-04-0.253D-04-0.269D-04-0.300D-03 Coeff-Com: -0.450D-03-0.960D-03 0.304D-02 0.992D-02 0.803D-02-0.356D-01 Coeff-Com: -0.407D-01-0.184D-01 0.118D+00 0.957D+00 Coeff: -0.608D-04 0.121D-03 0.155D-04-0.253D-04-0.269D-04-0.300D-03 Coeff: -0.450D-03-0.960D-03 0.304D-02 0.992D-02 0.803D-02-0.356D-01 Coeff: -0.407D-01-0.184D-01 0.118D+00 0.957D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.81D-07 DE=-7.28D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.78D-09 CP: 1.00D+00 2.18D+00 2.92D-01 5.43D-01 5.97D-01 CP: 1.18D+00 1.48D+00 1.82D+00 2.35D+00 2.50D+00 CP: 2.72D+00 2.27D+00 1.41D+00 1.32D+00 1.28D+00 CP: 1.24D+00 E= -4783.02881262916 Delta-E= 0.000000000018 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.02881262918 IErMin=16 ErrMin= 1.60D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 5.33D-14 BMatP= 5.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.713D-04 0.392D-05 0.571D-04 0.401D-04 0.157D-03 Coeff-Com: 0.667D-04-0.134D-03-0.221D-02-0.305D-02 0.360D-02 0.125D-01 Coeff-Com: 0.596D-04-0.390D-01-0.840D-01 0.113D+00 0.999D+00 Coeff: 0.356D-04-0.713D-04 0.392D-05 0.571D-04 0.401D-04 0.157D-03 Coeff: 0.667D-04-0.134D-03-0.221D-02-0.305D-02 0.360D-02 0.125D-01 Coeff: 0.596D-04-0.390D-01-0.840D-01 0.113D+00 0.999D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=5.55D-08 DE= 1.82D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.02881263 A.U. after 17 cycles Convg = 0.5375D-08 -V/T = 2.0036 KE= 4.765960954135D+03 PE=-1.515070539467D+04 EE= 3.726462043499D+03 Leave Link 502 at Sat Feb 6 19:51:26 2010, MaxMem= 33554432 cpu: 46.1 (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 19:51:26 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 19:51:26 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 19:51:34 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92223850D+00 1.40093050D-02 3.18299758D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.004118536 0.002106044 -0.008249200 2 17 0.001359302 0.000085187 0.001831402 3 17 0.000338843 0.002473242 -0.000484889 4 17 -0.003106817 -0.002582586 0.003373791 5 6 -0.002362339 0.005667449 0.011287372 6 6 -0.000224974 0.001232920 -0.003320967 7 17 -0.005638777 -0.000249292 -0.000228620 8 17 0.004096901 -0.003486711 0.001589084 9 17 0.004891598 -0.002327986 -0.003505930 10 17 -0.003472273 -0.002918268 -0.002292043 ------------------------------------------------------------------- Cartesian Forces: Max 0.011287372 RMS 0.003818266 Leave Link 716 at Sat Feb 6 19:51:34 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006371276 RMS 0.002868083 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 = .28681D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 24 DE= -1.10D-03 DEPred=-7.33D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.3750D+00 3.5613D-01 Trust test= 1.50D+00 RLast= 1.19D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.02622 0.04219 0.04380 0.05030 Eigenvalues --- 0.05247 0.06054 0.08153 0.09148 0.09280 Eigenvalues --- 0.11352 0.11834 0.13880 0.15614 0.20573 Eigenvalues --- 0.22320 0.25974 0.28083 0.29414 0.29657 Eigenvalues --- 0.31029 0.32175 0.40232 0.636721000.00000 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=-9.59926642D-04 EMin= 9.31005226D-03 Quartic linear search produced a step of 0.93479. Iteration 1 RMS(Cart)= 0.03164856 RMS(Int)= 0.00057199 Iteration 2 RMS(Cart)= 0.00055887 RMS(Int)= 0.00023884 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00023884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32605 0.00126 0.01329 0.01465 0.02794 4.35399 R2 4.22352 -0.00076 0.01203 -0.00584 0.00620 4.22972 R3 4.25203 -0.00356 -0.02008 -0.01447 -0.03454 4.21749 R4 3.46449 0.00024 0.00513 0.00497 0.01011 3.47460 R5 3.64313 -0.00225 -0.02746 -0.00822 -0.03572 3.60741 R6 2.71948 0.00405 -0.00094 0.01706 0.01615 2.73563 R7 3.50811 -0.00637 -0.00984 -0.01902 -0.02886 3.47925 R8 3.49389 -0.00468 -0.01678 -0.01507 -0.03186 3.46203 R9 3.51563 -0.00459 -0.00789 -0.00592 -0.01380 3.50182 R10 3.51303 -0.00547 -0.01280 -0.00818 -0.02098 3.49206 A1 1.61943 0.00396 0.01151 0.00874 0.01992 1.63934 A2 1.66444 -0.00385 0.01245 -0.01550 -0.00222 1.66222 A3 1.84819 -0.00363 -0.05145 -0.00394 -0.05527 1.79292 A4 2.63129 -0.00210 -0.04831 0.00175 -0.04655 2.58473 A5 1.91684 -0.00306 -0.00030 0.00401 0.00363 1.92047 A6 1.72748 -0.00418 0.00202 -0.00353 -0.00178 1.72570 A7 1.91414 0.00400 0.00957 0.00915 0.01869 1.93283 A8 1.65364 0.00542 0.01087 0.01269 0.02393 1.67757 A9 2.03294 -0.00235 -0.00393 -0.00463 -0.00852 2.02442 A10 2.04299 0.00105 0.00802 -0.01116 -0.00332 2.03968 A11 2.09292 -0.00123 0.00093 0.00731 0.00751 2.10043 A12 2.09249 0.00288 -0.00673 0.00702 0.00054 2.09303 A13 1.89342 0.00047 0.00815 0.00324 0.01132 1.90474 A14 2.13119 0.00342 -0.00290 -0.00350 -0.00646 2.12473 A15 2.14052 -0.00243 0.01978 -0.00700 0.01281 2.15334 A16 2.04711 0.00180 -0.00592 0.01261 0.00684 2.05396 A17 2.06905 -0.00015 -0.00216 0.00312 0.00048 2.06953 A18 1.86613 -0.00167 -0.01202 -0.00172 -0.01382 1.85230 D1 -1.16953 -0.00131 0.00038 0.00302 0.00367 -1.16585 D2 1.11168 -0.00201 0.01749 -0.00924 0.00841 1.12009 D3 0.55830 0.00058 -0.00819 0.01255 0.00439 0.56270 D4 2.83951 -0.00013 0.00892 0.00030 0.00913 2.84864 D5 -2.94683 0.00310 0.00443 0.01875 0.02348 -2.92335 D6 -0.66563 0.00239 0.02154 0.00650 0.02822 -0.63741 D7 1.81320 0.00218 0.01129 0.01166 0.02258 1.83577 D8 -1.95499 0.00031 0.01668 -0.01282 0.00344 -1.95155 D9 -2.50617 0.00079 -0.00445 0.02578 0.02149 -2.48468 D10 0.00883 -0.00108 0.00095 0.00130 0.00235 0.01118 D11 -0.10498 0.00164 -0.00285 0.01960 0.01679 -0.08819 D12 2.41002 -0.00023 0.00254 -0.00488 -0.00235 2.40767 D13 2.36110 -0.00013 0.00906 0.01748 0.02653 2.38764 D14 0.07807 0.00064 0.03843 0.00199 0.04039 0.11846 D15 -0.06180 -0.00355 0.00231 -0.01067 -0.00832 -0.07011 D16 -2.34483 -0.00278 0.03167 -0.02616 0.00554 -2.33929 Item Value Threshold Converged? Maximum Force 0.006371 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.114972 0.001800 NO RMS Displacement 0.031854 0.001200 NO Predicted change in Energy=-8.555716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:51:34 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 -1.029583 0.319900 -0.192204 2 17 0 -0.958387 -1.254660 1.488350 3 17 0 -3.119829 -0.199939 -0.800892 4 17 0 1.003478 -0.140780 -0.989301 5 6 0 -1.020373 1.905881 0.738022 6 6 0 -1.028857 2.163775 -0.686426 7 17 0 0.465451 2.974850 -1.423398 8 17 0 -2.492467 3.019983 -1.420966 9 17 0 -2.515197 2.253364 1.755150 10 17 0 0.477424 2.277958 1.725184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304033 0.000000 3 Cl 2.238272 3.320375 0.000000 4 Cl 2.231799 3.350880 4.128033 0.000000 5 C 1.838679 3.248977 3.348200 3.356849 0.000000 6 C 1.908960 4.052198 3.157912 3.087570 1.447630 7 Cl 3.286293 5.328634 4.829185 3.191404 2.832332 8 Cl 3.307618 5.393523 3.338559 4.732694 2.840689 9 Cl 3.120500 3.847216 3.594110 5.064090 1.841139 10 Cl 3.127529 3.820606 5.045915 3.673616 1.832028 6 7 8 9 10 6 C 0.000000 7 Cl 1.853086 0.000000 8 Cl 1.847917 2.958263 0.000000 9 Cl 2.859813 4.416783 3.267405 0.000000 10 Cl 2.845661 3.224805 4.389660 2.992872 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4682474 0.4175019 0.3755104 Leave Link 202 at Sat Feb 6 19:51:34 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1881.0595189510 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 19:51:35 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:51:35 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:51:35 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= -4783.19583931283 Leave Link 401 at Sat Feb 6 19:51:37 2010, MaxMem= 33554432 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.02851902774 DIIS: error= 3.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.02851902774 IErMin= 1 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 3.18D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 GapD= 0.080 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.90D-04 MaxDP=1.71D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 1.00D+00 E= -4783.02908207303 Delta-E= -0.000563045287 Rises=F Damp=T DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.02908207303 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 8.61D-04 BMatP= 3.18D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: -0.777D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.762D+00 0.176D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.46D-04 MaxDP=1.32D-02 DE=-5.63D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 1.00D+00 1.73D+00 E= -4783.02496921123 Delta-E= 0.004112861794 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.02908207303 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 9.00D-03 BMatP= 8.61D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.931D+00 0.688D-01 Coeff: 0.000D+00 0.931D+00 0.688D-01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=1.18D-02 DE= 4.11D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.73D-05 CP: 1.00D+00 1.99D+00 1.98D-01 E= -4783.02978630488 Delta-E= -0.004817093643 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.02978630488 IErMin= 4 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 8.61D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.279D+00 0.549D+00 0.583D-01 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.279D+00 0.547D+00 0.581D-01 0.673D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.02D-05 MaxDP=2.07D-03 DE=-4.82D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.74D-05 CP: 1.00D+00 2.11D+00 2.01D-01 1.06D+00 E= -4783.02980381915 Delta-E= -0.000017514269 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.02980381915 IErMin= 5 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: -0.697D-01 0.135D+00 0.240D-01 0.213D+00 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.135D+00 0.240D-01 0.212D+00 0.698D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=6.70D-04 DE=-1.75D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 2.13D+00 2.21D-01 1.11D+00 9.69D-01 E= -4783.02980703158 Delta-E= -0.000003212436 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.02980703158 IErMin= 6 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-01-0.605D-01-0.862D-03-0.916D-01 0.396D+00 0.726D+00 Coeff: 0.304D-01-0.605D-01-0.862D-03-0.916D-01 0.396D+00 0.726D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.56D-04 DE=-3.21D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 5.33D-06 CP: 1.00D+00 2.14D+00 2.28D-01 1.17D+00 1.22D+00 CP: 9.92D-01 E= -4783.02980819913 Delta-E= -0.000001167551 Rises=F Damp=F DIIS: error= 5.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.02980819913 IErMin= 6 ErrMin= 3.25D-05 ErrMax= 5.03D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 5.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-01-0.493D-01-0.529D-02-0.648D-01 0.138D+00 0.358D+00 Coeff-Com: 0.598D+00 Coeff: 0.249D-01-0.493D-01-0.529D-02-0.648D-01 0.138D+00 0.358D+00 Coeff: 0.598D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=8.07D-05 DE=-1.17D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 2.15D+00 2.27D-01 1.20D+00 1.27D+00 CP: 1.09D+00 9.93D-01 E= -4783.02980840582 Delta-E= -0.000000206690 Rises=F Damp=F DIIS: error= 9.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.02980840582 IErMin= 8 ErrMin= 9.25D-06 ErrMax= 9.25D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-02-0.976D-02-0.340D-02-0.886D-02-0.564D-01-0.397D-01 Coeff-Com: 0.367D+00 0.746D+00 Coeff: 0.501D-02-0.976D-02-0.340D-02-0.886D-02-0.564D-01-0.397D-01 Coeff: 0.367D+00 0.746D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=6.06D-05 DE=-2.07D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.31D+00 CP: 1.16D+00 1.21D+00 9.97D-01 E= -4783.02980845011 Delta-E= -0.000000044286 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.02980845011 IErMin= 8 ErrMin= 9.25D-06 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.498D-02 0.420D-03 0.139D-02-0.393D-01-0.543D-01 Coeff-Com: 0.634D-01 0.258D+00 0.768D+00 Coeff: -0.248D-02 0.498D-02 0.420D-03 0.139D-02-0.393D-01-0.543D-01 Coeff: 0.634D-01 0.258D+00 0.768D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=1.68D-05 DE=-4.43D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.28D+00 1.16D+00 1.16D+00 E= -4783.02980846167 Delta-E= -0.000000011561 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.02980846167 IErMin=10 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.260D-02 0.428D-03 0.240D-02-0.105D-01-0.154D-01 Coeff-Com: -0.117D-01 0.151D-01 0.301D+00 0.717D+00 Coeff: -0.131D-02 0.260D-02 0.428D-03 0.240D-02-0.105D-01-0.154D-01 Coeff: -0.117D-01 0.151D-01 0.301D+00 0.717D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=7.19D-06 DE=-1.16D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 2.15D+00 2.28D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.30D+00 1.20D+00 1.35D+00 1.14D+00 E= -4783.02980846272 Delta-E= -0.000000001045 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.02980846272 IErMin=10 ErrMin= 1.53D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.931D-03-0.173D-03 0.119D-02 0.383D-02 0.554D-02 Coeff-Com: -0.157D-01-0.489D-01-0.747D-01 0.230D+00 0.900D+00 Coeff: 0.460D-03-0.931D-03-0.173D-03 0.119D-02 0.383D-02 0.554D-02 Coeff: -0.157D-01-0.489D-01-0.747D-01 0.230D+00 0.900D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=6.74D-06 DE=-1.05D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.31D+00 1.24D+00 1.47D+00 1.47D+00 CP: 1.36D+00 E= -4783.02980846329 Delta-E= -0.000000000575 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.02980846329 IErMin=12 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.118D-02-0.163D-03-0.261D-03 0.508D-02 0.667D-02 Coeff-Com: -0.384D-02-0.262D-01-0.113D+00-0.906D-01 0.372D+00 0.851D+00 Coeff: 0.589D-03-0.118D-02-0.163D-03-0.261D-03 0.508D-02 0.667D-02 Coeff: -0.384D-02-0.262D-01-0.113D+00-0.906D-01 0.372D+00 0.851D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=4.61D-06 DE=-5.75D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.32D+00 1.25D+00 1.54D+00 1.65D+00 CP: 1.77D+00 1.41D+00 E= -4783.02980846345 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.02980846345 IErMin=13 ErrMin= 5.02D-07 ErrMax= 5.02D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.391D-04 0.385D-04-0.725D-03 0.715D-03 0.230D-03 Coeff-Com: 0.465D-02 0.964D-02-0.173D-01-0.135D+00-0.193D+00 0.459D+00 Coeff-Com: 0.872D+00 Coeff: 0.219D-04-0.391D-04 0.385D-04-0.725D-03 0.715D-03 0.230D-03 Coeff: 0.465D-02 0.964D-02-0.173D-01-0.135D+00-0.193D+00 0.459D+00 Coeff: 0.872D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.14D-06 DE=-1.56D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.32D+00 1.26D+00 1.57D+00 1.75D+00 CP: 2.04D+00 1.97D+00 1.26D+00 E= -4783.02980846352 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.02980846352 IErMin=14 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.219D-03 0.411D-04-0.195D-03-0.688D-03-0.971D-03 Coeff-Com: 0.186D-02 0.712D-02 0.161D-01-0.247D-01-0.133D+00-0.244D-02 Coeff-Com: 0.303D+00 0.834D+00 Coeff: -0.109D-03 0.219D-03 0.411D-04-0.195D-03-0.688D-03-0.971D-03 Coeff: 0.186D-02 0.712D-02 0.161D-01-0.247D-01-0.133D+00-0.244D-02 Coeff: 0.303D+00 0.834D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=9.72D-07 DE=-7.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.32D+00 1.26D+00 1.58D+00 1.78D+00 CP: 2.12D+00 2.19D+00 1.53D+00 1.23D+00 E= -4783.02980846351 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -4783.02980846352 IErMin=15 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-04 0.197D-03 0.171D-04 0.119D-03-0.834D-03-0.852D-03 Coeff-Com: -0.191D-03 0.208D-02 0.193D-01 0.308D-01-0.349D-01-0.169D+00 Coeff-Com: -0.732D-01 0.613D+00 0.613D+00 Coeff: -0.988D-04 0.197D-03 0.171D-04 0.119D-03-0.834D-03-0.852D-03 Coeff: -0.191D-03 0.208D-02 0.193D-01 0.308D-01-0.349D-01-0.169D+00 Coeff: -0.732D-01 0.613D+00 0.613D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=4.58D-07 DE= 7.28D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.32D+00 1.26D+00 1.57D+00 1.78D+00 CP: 2.16D+00 2.31D+00 1.68D+00 1.59D+00 9.35D-01 E= -4783.02980846349 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=14 EnMin= -4783.02980846352 IErMin=16 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 5.22D-14 BMatP= 8.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-05-0.105D-04-0.732D-06 0.141D-04 0.120D-03 0.120D-03 Coeff-Com: -0.211D-03-0.961D-03-0.235D-02 0.257D-02 0.159D-01 0.138D-02 Coeff-Com: -0.224D-01-0.134D+00-0.243D-01 0.116D+01 Coeff: 0.513D-05-0.105D-04-0.732D-06 0.141D-04 0.120D-03 0.120D-03 Coeff: -0.211D-03-0.961D-03-0.235D-02 0.257D-02 0.159D-01 0.138D-02 Coeff: -0.224D-01-0.134D+00-0.243D-01 0.116D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.24D-07 DE= 2.00D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.83D-09 CP: 1.00D+00 2.15D+00 2.27D-01 1.22D+00 1.32D+00 CP: 1.18D+00 1.32D+00 1.26D+00 1.57D+00 1.78D+00 CP: 2.17D+00 2.35D+00 1.74D+00 1.75D+00 1.16D+00 CP: 1.55D+00 E= -4783.02980846350 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=14 EnMin= -4783.02980846352 IErMin=17 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 5.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04-0.335D-04-0.262D-05-0.148D-04 0.191D-03 0.189D-03 Coeff-Com: -0.776D-04-0.708D-03-0.420D-02-0.435D-02 0.115D-01 0.288D-01 Coeff-Com: 0.573D-02-0.159D+00-0.108D+00 0.474D+00 0.756D+00 Coeff: 0.167D-04-0.335D-04-0.262D-05-0.148D-04 0.191D-03 0.189D-03 Coeff: -0.776D-04-0.708D-03-0.420D-02-0.435D-02 0.115D-01 0.288D-01 Coeff: 0.573D-02-0.159D+00-0.108D+00 0.474D+00 0.756D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.01D-07 DE=-6.37D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.02980846 A.U. after 17 cycles Convg = 0.5131D-08 -V/T = 2.0036 KE= 4.766019230641D+03 PE=-1.516238177266D+04 EE= 3.732273214609D+03 Leave Link 502 at Sat Feb 6 19:52:22 2010, MaxMem= 33554432 cpu: 45.8 (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 19:52:23 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 19:52:23 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 19:52:30 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.93718035D+00 3.94493674D-02 6.08779169D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000130024 -0.000238815 -0.003142544 2 17 0.000520025 0.000295106 -0.000254546 3 17 0.001032276 0.001951909 0.000096193 4 17 -0.000009326 -0.002243397 0.001805117 5 6 -0.001647528 0.002399143 0.003318197 6 6 0.000278283 0.000898669 -0.000246688 7 17 -0.001500247 0.000782481 0.000077022 8 17 -0.000614253 -0.002373224 0.000911234 9 17 0.001737148 -0.000322740 -0.002285505 10 17 0.000333647 -0.001149132 -0.000278482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318197 RMS 0.001455313 Leave Link 716 at Sat Feb 6 19:52:31 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 0.004209066 RMS 0.001718191 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 = .17182D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 DE= -9.96D-04 DEPred=-8.56D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.3750D+00 4.0971D-01 Trust test= 1.16D+00 RLast= 1.37D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00928 0.02713 0.04324 0.04810 0.04976 Eigenvalues --- 0.05549 0.06109 0.08042 0.08681 0.09602 Eigenvalues --- 0.11144 0.11609 0.13729 0.15007 0.19762 Eigenvalues --- 0.23041 0.26045 0.27943 0.29412 0.29806 Eigenvalues --- 0.30949 0.32276 0.39124 0.573941000.00000 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=-4.41728770D-04 EMin= 9.28104494D-03 Quartic linear search produced a step of 0.23457. Iteration 1 RMS(Cart)= 0.02117164 RMS(Int)= 0.00021669 Iteration 2 RMS(Cart)= 0.00021340 RMS(Int)= 0.00007327 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35399 -0.00037 0.00655 0.00017 0.00672 4.36072 R2 4.22972 -0.00145 0.00145 -0.00297 -0.00152 4.22820 R3 4.21749 -0.00019 -0.00810 0.00067 -0.00743 4.21006 R4 3.47460 0.00091 0.00237 0.00573 0.00811 3.48271 R5 3.60741 -0.00044 -0.00838 -0.00378 -0.01220 3.59521 R6 2.73563 -0.00021 0.00379 -0.00297 0.00088 2.73651 R7 3.47925 -0.00273 -0.00677 -0.00661 -0.01338 3.46587 R8 3.46203 -0.00011 -0.00747 -0.00200 -0.00947 3.45256 R9 3.50182 -0.00090 -0.00324 -0.00234 -0.00558 3.49625 R10 3.49206 -0.00097 -0.00492 -0.00152 -0.00644 3.48562 A1 1.63934 0.00205 0.00467 -0.00427 0.00026 1.63960 A2 1.66222 -0.00324 -0.00052 -0.00754 -0.00792 1.65429 A3 1.79292 -0.00023 -0.01296 0.00340 -0.00940 1.78352 A4 2.58473 -0.00029 -0.01092 0.00318 -0.00791 2.57683 A5 1.92047 -0.00212 0.00085 -0.00289 -0.00210 1.91837 A6 1.72570 -0.00322 -0.00042 -0.01316 -0.01368 1.71201 A7 1.93283 0.00202 0.00438 -0.00479 -0.00048 1.93235 A8 1.67757 0.00421 0.00561 0.01635 0.02212 1.69969 A9 2.02442 -0.00224 -0.00200 0.00272 0.00072 2.02513 A10 2.03968 0.00141 -0.00078 -0.00204 -0.00286 2.03681 A11 2.10043 -0.00247 0.00176 -0.00541 -0.00381 2.09662 A12 2.09303 0.00220 0.00013 -0.00210 -0.00195 2.09108 A13 1.90474 0.00087 0.00266 0.00631 0.00896 1.91370 A14 2.12473 0.00251 -0.00151 0.00498 0.00345 2.12818 A15 2.15334 -0.00338 0.00301 -0.00476 -0.00174 2.15160 A16 2.05396 -0.00012 0.00161 -0.00529 -0.00364 2.05031 A17 2.06953 -0.00040 0.00011 -0.00367 -0.00364 2.06589 A18 1.85230 0.00069 -0.00324 0.00304 -0.00022 1.85208 D1 -1.16585 -0.00145 0.00086 0.01370 0.01467 -1.15118 D2 1.12009 -0.00102 0.00197 0.02431 0.02636 1.14644 D3 0.56270 0.00011 0.00103 0.00955 0.01058 0.57328 D4 2.84864 0.00054 0.00214 0.02016 0.02227 2.87090 D5 -2.92335 0.00164 0.00551 0.02206 0.02759 -2.89575 D6 -0.63741 0.00207 0.00662 0.03267 0.03928 -0.59813 D7 1.83577 0.00138 0.00530 0.03298 0.03816 1.87393 D8 -1.95155 0.00131 0.00081 0.04028 0.04096 -1.91059 D9 -2.48468 -0.00042 0.00504 0.00308 0.00820 -2.47649 D10 0.01118 -0.00050 0.00055 0.01038 0.01100 0.02218 D11 -0.08819 0.00076 0.00394 0.01732 0.02126 -0.06694 D12 2.40767 0.00069 -0.00055 0.02461 0.02406 2.43173 D13 2.38764 -0.00077 0.00622 -0.01151 -0.00530 2.38234 D14 0.11846 -0.00129 0.00948 -0.00613 0.00333 0.12179 D15 -0.07011 -0.00207 -0.00195 -0.01189 -0.01382 -0.08393 D16 -2.33929 -0.00259 0.00130 -0.00650 -0.00519 -2.34448 Item Value Threshold Converged? Maximum Force 0.004209 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.065577 0.001800 NO RMS Displacement 0.021190 0.001200 NO Predicted change in Energy=-2.648596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:52:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.022791 0.321494 -0.201400 2 17 0 -0.978810 -1.248557 1.489158 3 17 0 -3.111472 -0.182806 -0.825391 4 17 0 1.018031 -0.159258 -0.954599 5 6 0 -1.013975 1.906357 0.739165 6 6 0 -1.035289 2.161154 -0.686181 7 17 0 0.444453 2.987898 -1.427705 8 17 0 -2.508303 3.008905 -1.402953 9 17 0 -2.501032 2.246314 1.757430 10 17 0 0.490847 2.278833 1.705996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307592 0.000000 3 Cl 2.237470 3.322831 0.000000 4 Cl 2.227866 3.338546 4.131591 0.000000 5 C 1.842968 3.243025 3.348421 3.356286 0.000000 6 C 1.902503 4.044925 3.134336 3.110062 1.448097 7 Cl 3.281210 5.336788 4.802160 3.233792 2.827024 8 Cl 3.297371 5.369324 3.299153 4.761650 2.835012 9 Cl 3.118837 3.821420 3.597807 5.052294 1.834058 10 Cl 3.124169 3.827452 5.044232 3.647050 1.827017 6 7 8 9 10 6 C 0.000000 7 Cl 1.850135 0.000000 8 Cl 1.844509 2.952934 0.000000 9 Cl 2.850769 4.401239 3.251095 0.000000 10 Cl 2.839973 3.213254 4.381035 2.992498 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4696613 0.4193499 0.3760499 Leave Link 202 at Sat Feb 6 19:52:31 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1883.5012403301 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 19:52:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:52:31 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:52:31 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -4783.19370281034 Leave Link 401 at Sat Feb 6 19:52:33 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.02970215216 DIIS: error= 2.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.02970215216 IErMin= 1 ErrMin= 2.40D-03 ErrMax= 2.40D-03 EMaxC= 1.00D-01 BMatC= 8.13D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.04D-04 MaxDP=8.65D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -4783.02989398416 Delta-E= -0.000191832003 Rises=F Damp=T DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.02989398416 IErMin= 2 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 2.26D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.711D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.702D+00 0.170D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=7.53D-03 DE=-1.92D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-04 CP: 1.00D+00 1.69D+00 E= -4783.02846860334 Delta-E= 0.001425380820 Rises=F Damp=F DIIS: error= 8.72D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.02989398416 IErMin= 2 ErrMin= 1.20D-03 ErrMax= 8.72D-03 EMaxC= 1.00D-01 BMatC= 3.12D-03 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.67D-02 WtEn= 9.03D-01 Coeff-Com: -0.827D+00 0.167D+01 0.160D+00 Coeff-En: 0.000D+00 0.929D+00 0.714D-01 Coeff: -0.800D-01 0.100D+01 0.799D-01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.87D-04 MaxDP=6.54D-03 DE= 1.43D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.64D-05 CP: 1.00D+00 1.98D+00 1.96D-01 E= -4783.03013445437 Delta-E= -0.001665851027 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.03013445437 IErMin= 4 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 5.29D-06 BMatP= 2.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.337D+00 0.659D+00 0.728D-01 0.605D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.336D+00 0.658D+00 0.726D-01 0.606D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=8.78D-04 DE=-1.67D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 2.08D+00 2.07D-01 8.61D-01 E= -4783.03014251413 Delta-E= -0.000008059762 Rises=F Damp=F DIIS: error= 4.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.03014251413 IErMin= 5 ErrMin= 4.78D-05 ErrMax= 4.78D-05 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 5.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-01 0.116D+00 0.167D-01 0.182D+00 0.746D+00 Coeff: -0.608D-01 0.116D+00 0.167D-01 0.182D+00 0.746D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=3.05D-04 DE=-8.06D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 9.75D-06 CP: 1.00D+00 2.10D+00 2.16D-01 9.32D-01 1.11D+00 E= -4783.03014342871 Delta-E= -0.000000914575 Rises=F Damp=F DIIS: error= 3.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.03014342871 IErMin= 6 ErrMin= 3.67D-05 ErrMax= 3.67D-05 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 3.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-01-0.125D+00-0.110D-01-0.781D-01 0.492D+00 0.659D+00 Coeff: 0.631D-01-0.125D+00-0.110D-01-0.781D-01 0.492D+00 0.659D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.78D-04 DE=-9.15D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 2.11D+00 2.20D-01 9.84D-01 1.42D+00 CP: 9.82D-01 E= -4783.03014412657 Delta-E= -0.000000697864 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.03014412657 IErMin= 7 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-01-0.859D-01-0.956D-02-0.653D-01 0.145D+00 0.327D+00 Coeff-Com: 0.645D+00 Coeff: 0.436D-01-0.859D-01-0.956D-02-0.653D-01 0.145D+00 0.327D+00 Coeff: 0.645D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=1.05D-04 DE=-6.98D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 2.11D+00 2.20D-01 1.01D+00 1.54D+00 CP: 1.20D+00 1.17D+00 E= -4783.03014431829 Delta-E= -0.000000191718 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.03014431829 IErMin= 8 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.222D-01 0.511D-03 0.105D-01-0.214D+00-0.220D+00 Coeff-Com: 0.348D+00 0.106D+01 Coeff: -0.110D-01 0.222D-01 0.511D-03 0.105D-01-0.214D+00-0.220D+00 Coeff: 0.348D+00 0.106D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=7.58D-06 MaxDP=1.54D-04 DE=-1.92D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 2.12D+00 2.20D-01 1.04D+00 1.69D+00 CP: 1.46D+00 1.81D+00 1.60D+00 E= -4783.03014445758 Delta-E= -0.000000139293 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.03014445758 IErMin= 9 ErrMin= 7.23D-06 ErrMax= 7.23D-06 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-02 0.176D-01 0.231D-02 0.932D-02-0.700D-01-0.952D-01 Coeff-Com: -0.578D-02 0.171D+00 0.980D+00 Coeff: -0.885D-02 0.176D-01 0.231D-02 0.932D-02-0.700D-01-0.952D-01 Coeff: -0.578D-02 0.171D+00 0.980D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=6.44D-05 DE=-1.39D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 5.43D-07 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.73D+00 CP: 1.55D+00 2.06D+00 2.02D+00 1.48D+00 E= -4783.03014448170 Delta-E= -0.000000024116 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.03014448170 IErMin=10 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-03 0.933D-03 0.728D-03 0.333D-02 0.254D-01 0.144D-01 Coeff-Com: -0.912D-01-0.229D+00 0.445D+00 0.831D+00 Coeff: -0.523D-03 0.933D-03 0.728D-03 0.333D-02 0.254D-01 0.144D-01 Coeff: -0.912D-01-0.229D+00 0.445D+00 0.831D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=3.48D-05 DE=-2.41D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.92D-07 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.60D+00 2.19D+00 2.26D+00 1.89D+00 1.30D+00 E= -4783.03014448767 Delta-E= -0.000000005975 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.03014448767 IErMin=11 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 6.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.562D-02-0.731D-03-0.367D-03 0.271D-01 0.267D-01 Coeff-Com: -0.263D-01-0.120D+00-0.112D+00 0.221D+00 0.987D+00 Coeff: 0.281D-02-0.562D-02-0.731D-03-0.367D-03 0.271D-01 0.267D-01 Coeff: -0.263D-01-0.120D+00-0.112D+00 0.221D+00 0.987D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=9.27D-07 MaxDP=1.94D-05 DE=-5.98D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.61D+00 2.25D+00 2.39D+00 2.14D+00 1.76D+00 CP: 1.43D+00 E= -4783.03014448918 Delta-E= -0.000000001510 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.03014448918 IErMin=12 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 3.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.296D-02-0.484D-03-0.912D-03 0.923D-02 0.978D-02 Coeff-Com: 0.463D-02-0.177D-01-0.135D+00-0.427D-01 0.540D+00 0.635D+00 Coeff: 0.149D-02-0.296D-02-0.484D-03-0.912D-03 0.923D-02 0.978D-02 Coeff: 0.463D-02-0.177D-01-0.135D+00-0.427D-01 0.540D+00 0.635D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=5.21D-06 DE=-1.51D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.64D-08 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.62D+00 2.26D+00 2.42D+00 2.20D+00 1.90D+00 CP: 1.72D+00 1.12D+00 E= -4783.03014448939 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.03014448939 IErMin=12 ErrMin= 5.38D-07 ErrMax= 5.68D-07 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 5.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.694D-03 0.757D-04-0.561D-03-0.503D-02-0.513D-02 Coeff-Com: 0.129D-01 0.346D-01-0.298D-01-0.108D+00-0.586D-01 0.363D+00 Coeff-Com: 0.796D+00 Coeff: -0.342D-03 0.694D-03 0.757D-04-0.561D-03-0.503D-02-0.513D-02 Coeff: 0.129D-01 0.346D-01-0.298D-01-0.108D+00-0.586D-01 0.363D+00 Coeff: 0.796D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.31D-06 DE=-2.09D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 3.82D-08 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.62D+00 2.26D+00 2.43D+00 2.24D+00 2.00D+00 CP: 1.94D+00 1.54D+00 1.32D+00 E= -4783.03014448949 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.03014448949 IErMin=14 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-03 0.126D-02 0.186D-03 0.145D-03-0.521D-02-0.525D-02 Coeff-Com: 0.444D-02 0.187D-01 0.319D-01-0.266D-01-0.185D+00-0.531D-01 Coeff-Com: 0.261D+00 0.959D+00 Coeff: -0.633D-03 0.126D-02 0.186D-03 0.145D-03-0.521D-02-0.525D-02 Coeff: 0.444D-02 0.187D-01 0.319D-01-0.266D-01-0.185D+00-0.531D-01 Coeff: 0.261D+00 0.959D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.88D-06 DE=-1.02D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.62D+00 2.26D+00 2.44D+00 2.25D+00 2.06D+00 CP: 2.06D+00 1.83D+00 1.78D+00 1.48D+00 E= -4783.03014448952 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.03014448952 IErMin=15 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.320D-03 0.399D-04 0.281D-03-0.103D-02-0.991D-03 Coeff-Com: -0.123D-02-0.136D-02 0.217D-01 0.165D-01-0.637D-01-0.118D+00 Coeff-Com: -0.110D+00 0.412D+00 0.846D+00 Coeff: -0.162D-03 0.320D-03 0.399D-04 0.281D-03-0.103D-02-0.991D-03 Coeff: -0.123D-02-0.136D-02 0.217D-01 0.165D-01-0.637D-01-0.118D+00 Coeff: -0.110D+00 0.412D+00 0.846D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=9.75D-07 DE=-2.91D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.62D+00 2.26D+00 2.44D+00 2.26D+00 2.08D+00 CP: 2.12D+00 1.98D+00 2.03D+00 1.93D+00 1.34D+00 E= -4783.03014448953 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -4783.03014448953 IErMin=16 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.303D-03-0.480D-04 0.632D-04 0.127D-02 0.126D-02 Coeff-Com: -0.185D-02-0.644D-02-0.242D-02 0.136D-01 0.373D-01-0.239D-01 Coeff-Com: -0.128D+00-0.156D+00 0.273D+00 0.993D+00 Coeff: 0.152D-03-0.303D-03-0.480D-04 0.632D-04 0.127D-02 0.126D-02 Coeff: -0.185D-02-0.644D-02-0.242D-02 0.136D-01 0.373D-01-0.239D-01 Coeff: -0.128D+00-0.156D+00 0.273D+00 0.993D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=5.92D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.20D-09 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.62D+00 2.26D+00 2.44D+00 2.26D+00 2.09D+00 CP: 2.14D+00 2.05D+00 2.17D+00 2.23D+00 1.81D+00 CP: 1.38D+00 E= -4783.03014448953 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -4783.03014448953 IErMin=16 ErrMin= 4.51D-08 ErrMax= 4.98D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-04-0.154D-03-0.183D-04-0.325D-04 0.609D-03 0.602D-03 Coeff-Com: -0.531D-03-0.208D-02-0.406D-02 0.214D-02 0.232D-01 0.947D-02 Coeff-Com: -0.319D-01-0.113D+00-0.246D-01 0.334D+00 0.806D+00 Coeff: 0.772D-04-0.154D-03-0.183D-04-0.325D-04 0.609D-03 0.602D-03 Coeff: -0.531D-03-0.208D-02-0.406D-02 0.214D-02 0.232D-01 0.947D-02 Coeff: -0.319D-01-0.113D+00-0.246D-01 0.334D+00 0.806D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.48D-07 DE= 3.64D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.82D-09 CP: 1.00D+00 2.12D+00 2.21D-01 1.04D+00 1.75D+00 CP: 1.62D+00 2.26D+00 2.45D+00 2.26D+00 2.09D+00 CP: 2.14D+00 2.06D+00 2.21D+00 2.30D+00 1.94D+00 CP: 1.60D+00 1.22D+00 E= -4783.03014448952 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 7.40D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -4783.03014448953 IErMin=18 ErrMin= 7.40D-09 ErrMax= 7.40D-09 EMaxC= 1.00D-01 BMatC= 7.75D-15 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.303D-04-0.169D-05-0.229D-04 0.105D-03 0.108D-03 Coeff-Com: -0.430D-04-0.163D-03-0.112D-02-0.683D-03 0.473D-02 0.697D-02 Coeff-Com: 0.266D-02-0.271D-01-0.488D-01 0.353D-02 0.385D+00 0.675D+00 Coeff: 0.153D-04-0.303D-04-0.169D-05-0.229D-04 0.105D-03 0.108D-03 Coeff: -0.430D-04-0.163D-03-0.112D-02-0.683D-03 0.473D-02 0.697D-02 Coeff: 0.266D-02-0.271D-01-0.488D-01 0.353D-02 0.385D+00 0.675D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=3.61D-08 DE= 3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03014449 A.U. after 18 cycles Convg = 0.3034D-08 -V/T = 2.0036 KE= 4.766049349567D+03 PE=-1.516730989295D+04 EE= 3.734729158564D+03 Leave Link 502 at Sat Feb 6 19:53:22 2010, MaxMem= 33554432 cpu: 49.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:53:22 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 19:53:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:53:30 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.93508417D+00 5.01572604D-02 7.99886188D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001781776 -0.000751238 -0.000618123 2 17 0.000423974 0.000339917 -0.000475682 3 17 0.001074531 0.001001995 0.000079913 4 17 0.000511013 -0.000905888 0.000599487 5 6 -0.001460515 0.000752398 0.000915698 6 6 0.001115358 0.001335376 0.000001481 7 17 -0.000001940 0.000307292 -0.000862040 8 17 -0.001474412 -0.001243039 -0.000024337 9 17 0.000647455 -0.000090745 -0.000711093 10 17 0.000946312 -0.000746068 0.001094696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781776 RMS 0.000874730 Leave Link 716 at Sat Feb 6 19:53:30 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 0.002093985 RMS 0.000923578 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 = .92358D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -3.36D-04 DEPred=-2.65D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.3750D+00 3.0202D-01 Trust test= 1.27D+00 RLast= 1.01D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00928 0.02717 0.04312 0.04719 0.05187 Eigenvalues --- 0.05860 0.06434 0.06812 0.08559 0.09571 Eigenvalues --- 0.11403 0.11722 0.13379 0.14439 0.19171 Eigenvalues --- 0.22213 0.25594 0.27971 0.29504 0.29656 Eigenvalues --- 0.31622 0.33205 0.38813 0.487001000.00000 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=-1.82903609D-04 EMin= 9.28186425D-03 Quartic linear search produced a step of 0.40063. Iteration 1 RMS(Cart)= 0.01517266 RMS(Int)= 0.00009675 Iteration 2 RMS(Cart)= 0.00009181 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36072 -0.00057 0.00269 -0.00477 -0.00208 4.35864 R2 4.22820 -0.00125 -0.00061 -0.00739 -0.00799 4.22021 R3 4.21006 0.00046 -0.00298 0.00345 0.00047 4.21053 R4 3.48271 0.00027 0.00325 0.00077 0.00401 3.48672 R5 3.59521 -0.00003 -0.00489 0.00430 -0.00060 3.59461 R6 2.73651 0.00126 0.00035 0.00346 0.00384 2.74035 R7 3.46587 -0.00093 -0.00536 -0.00226 -0.00762 3.45825 R8 3.45256 0.00120 -0.00379 0.00348 -0.00032 3.45224 R9 3.49625 0.00048 -0.00223 0.00114 -0.00110 3.49515 R10 3.48562 0.00062 -0.00258 0.00257 -0.00001 3.48561 A1 1.63960 0.00108 0.00010 0.00245 0.00249 1.64209 A2 1.65429 -0.00143 -0.00317 -0.00504 -0.00821 1.64608 A3 1.78352 -0.00011 -0.00377 0.00093 -0.00276 1.78075 A4 2.57683 0.00026 -0.00317 0.00135 -0.00192 2.57491 A5 1.91837 -0.00097 -0.00084 0.00305 0.00217 1.92054 A6 1.71201 -0.00161 -0.00548 -0.00090 -0.00641 1.70560 A7 1.93235 0.00075 -0.00019 -0.00096 -0.00120 1.93115 A8 1.69969 0.00154 0.00886 0.00305 0.01199 1.71168 A9 2.02513 -0.00105 0.00029 -0.00014 0.00013 2.02527 A10 2.03681 0.00061 -0.00115 -0.00728 -0.00842 2.02839 A11 2.09662 -0.00095 -0.00153 -0.00088 -0.00244 2.09418 A12 2.09108 0.00142 -0.00078 0.00796 0.00718 2.09826 A13 1.91370 0.00006 0.00359 -0.00125 0.00231 1.91601 A14 2.12818 0.00099 0.00138 -0.00178 -0.00043 2.12775 A15 2.15160 -0.00208 -0.00070 -0.00978 -0.01048 2.14112 A16 2.05031 0.00049 -0.00146 0.00945 0.00799 2.05831 A17 2.06589 -0.00023 -0.00146 0.00056 -0.00093 2.06496 A18 1.85208 0.00069 -0.00009 0.00368 0.00352 1.85561 D1 -1.15118 -0.00067 0.00588 -0.00021 0.00571 -1.14547 D2 1.14644 -0.00107 0.01056 -0.01034 0.00027 1.14671 D3 0.57328 0.00021 0.00424 0.00369 0.00793 0.58120 D4 2.87090 -0.00019 0.00892 -0.00644 0.00249 2.87339 D5 -2.89575 0.00075 0.01105 0.00525 0.01628 -2.87947 D6 -0.59813 0.00034 0.01574 -0.00487 0.01084 -0.58728 D7 1.87393 0.00085 0.01529 0.01202 0.02725 1.90119 D8 -1.91059 0.00033 0.01641 -0.00184 0.01454 -1.89605 D9 -2.47649 0.00043 0.00328 0.01640 0.01971 -2.45678 D10 0.02218 -0.00010 0.00441 0.00255 0.00700 0.02917 D11 -0.06694 0.00086 0.00852 0.01584 0.02435 -0.04259 D12 2.43173 0.00033 0.00964 0.00198 0.01163 2.44336 D13 2.38234 0.00020 -0.00212 0.00466 0.00256 2.38490 D14 0.12179 -0.00120 0.00133 -0.01250 -0.01118 0.11061 D15 -0.08393 -0.00070 -0.00554 -0.00448 -0.01001 -0.09394 D16 -2.34448 -0.00209 -0.00208 -0.02164 -0.02375 -2.36823 Item Value Threshold Converged? Maximum Force 0.002094 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.043525 0.001800 NO RMS Displacement 0.015164 0.001200 NO Predicted change in Energy=-1.219096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:53:30 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 -1.020429 0.326335 -0.204050 2 17 0 -0.987230 -1.242921 1.485990 3 17 0 -3.102160 -0.170705 -0.841783 4 17 0 1.026837 -0.167547 -0.931566 5 6 0 -1.010194 1.910477 0.741861 6 6 0 -1.038162 2.166577 -0.685200 7 17 0 0.431473 2.992353 -1.446196 8 17 0 -2.524478 2.995715 -1.396254 9 17 0 -2.492510 2.247310 1.760818 10 17 0 0.498511 2.262740 1.709899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.306492 0.000000 3 Cl 2.233239 3.322816 0.000000 4 Cl 2.228115 3.325278 4.129974 0.000000 5 C 1.845091 3.240089 3.348966 3.356790 0.000000 6 C 1.902185 4.042441 3.122098 3.126188 1.450129 7 Cl 3.280030 5.343031 4.780880 3.256419 2.834864 8 Cl 3.287719 5.351308 3.266094 4.778493 2.835901 9 Cl 3.117351 3.810919 3.604442 5.046411 1.830025 10 Cl 3.117699 3.814081 5.039601 3.628053 1.826849 6 7 8 9 10 6 C 0.000000 7 Cl 1.849554 0.000000 8 Cl 1.844506 2.956375 0.000000 9 Cl 2.846867 4.403374 3.244724 0.000000 10 Cl 2.847299 3.240026 4.395896 2.991494 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4694246 0.4202315 0.3768462 Leave Link 202 at Sat Feb 6 19:53:30 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1884.5417788422 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 19:53:30 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:53:30 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 19:53:30 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= -4783.19150995726 Leave Link 401 at Sat Feb 6 19:53:32 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03003000306 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03003000306 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.70D-04 MaxDP=3.37D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.54D-05 CP: 1.00D+00 E= -4783.03014499562 Delta-E= -0.000114992559 Rises=F Damp=T DIIS: error= 7.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.03014499562 IErMin= 2 ErrMin= 7.34D-04 ErrMax= 7.34D-04 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 Coeff-Com: -0.923D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.916D+00 0.192D+01 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.71D-03 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 9.99D-05 CP: 1.00D+00 1.97D+00 E= -4783.02996864046 Delta-E= 0.000176355165 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.03014499562 IErMin= 2 ErrMin= 7.34D-04 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 1.16D-04 IDIUse=3 WtCom= 1.39D-01 WtEn= 8.61D-01 Coeff-Com: -0.863D+00 0.172D+01 0.146D+00 Coeff-En: 0.000D+00 0.798D+00 0.202D+00 Coeff: -0.120D+00 0.926D+00 0.194D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=4.80D-03 DE= 1.76D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.43D-05 CP: 1.00D+00 2.14D+00 -5.60D-01 E= -4783.03002134281 Delta-E= -0.000052702350 Rises=F Damp=F DIIS: error= 3.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4783.03014499562 IErMin= 2 ErrMin= 7.34D-04 ErrMax= 3.43D-03 EMaxC= 1.00D-01 BMatC= 4.77D-04 BMatP= 1.16D-04 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.218D+00 0.427D+00 0.394D+00 0.397D+00 Coeff-En: 0.000D+00 0.000D+00 0.473D+00 0.527D+00 Coeff: -0.318D-01 0.622D-01 0.462D+00 0.508D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=2.33D-03 DE=-5.27D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 2.11D+00 2.24D-01 5.11D-01 E= -4783.03027561477 Delta-E= -0.000254271967 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.03027561477 IErMin= 5 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.820D-01-0.167D+00 0.260D+00 0.325D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.819D-01-0.167D+00 0.260D+00 0.325D+00 0.501D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.28D-04 DE=-2.54D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 1.00D+00 2.12D+00 2.13D-01 6.50D-01 7.10D-01 E= -4783.03027707015 Delta-E= -0.000001455375 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.03027707015 IErMin= 6 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-01-0.173D+00 0.577D-01 0.101D+00 0.269D+00 0.659D+00 Coeff: 0.865D-01-0.173D+00 0.577D-01 0.101D+00 0.269D+00 0.659D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.11D-06 MaxDP=1.17D-04 DE=-1.46D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-06 CP: 1.00D+00 2.12D+00 2.06D-01 6.99D-01 9.07D-01 CP: 1.16D+00 E= -4783.03027731494 Delta-E= -0.000000244796 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.03027731494 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01-0.562D-01-0.386D-01-0.288D-01 0.173D-01 0.404D+00 Coeff-Com: 0.674D+00 Coeff: 0.285D-01-0.562D-01-0.386D-01-0.288D-01 0.173D-01 0.404D+00 Coeff: 0.674D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=9.57D-05 DE=-2.45D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 2.13D+00 2.02D-01 7.36D-01 1.02D+00 CP: 1.52D+00 1.14D+00 E= -4783.03027740541 Delta-E= -0.000000090462 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.03027740541 IErMin= 7 ErrMin= 1.58D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.275D-01-0.437D-01-0.578D-01-0.901D-01 0.595D-02 Coeff-Com: 0.380D+00 0.792D+00 Coeff: -0.135D-01 0.275D-01-0.437D-01-0.578D-01-0.901D-01 0.595D-02 Coeff: 0.380D+00 0.792D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=8.85D-05 DE=-9.05D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 9.30D-07 CP: 1.00D+00 2.13D+00 2.08D-01 7.58D-01 1.12D+00 CP: 1.83D+00 1.59D+00 1.29D+00 E= -4783.03027746309 Delta-E= -0.000000057678 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.03027746309 IErMin= 9 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-01 0.484D-01-0.165D-01-0.335D-01-0.836D-01-0.194D+00 Coeff-Com: -0.408D-01 0.590D+00 0.754D+00 Coeff: -0.242D-01 0.484D-01-0.165D-01-0.335D-01-0.836D-01-0.194D+00 Coeff: -0.408D-01 0.590D+00 0.754D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=7.70D-05 DE=-5.77D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 2.13D+00 2.11D-01 7.73D-01 1.20D+00 CP: 2.08D+00 1.99D+00 1.93D+00 1.18D+00 E= -4783.03027748566 Delta-E= -0.000000022579 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.03027748566 IErMin= 9 ErrMin= 5.72D-06 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.676D-02 0.134D-01 0.171D-02-0.790D-03-0.181D-01-0.787D-01 Coeff-Com: -0.952D-01 0.663D-01 0.310D+00 0.809D+00 Coeff: -0.676D-02 0.134D-01 0.171D-02-0.790D-03-0.181D-01-0.787D-01 Coeff: -0.952D-01 0.663D-01 0.310D+00 0.809D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.95D-05 DE=-2.26D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 2.13D+00 2.11D-01 7.78D-01 1.23D+00 CP: 2.17D+00 2.16D+00 2.20D+00 1.52D+00 1.29D+00 E= -4783.03027749031 Delta-E= -0.000000004648 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.03027749031 IErMin=11 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.592D-02 0.505D-02 0.838D-02 0.109D-01 0.944D-02 Coeff-Com: -0.418D-01-0.118D+00-0.238D-01 0.403D+00 0.750D+00 Coeff: 0.293D-02-0.592D-02 0.505D-02 0.838D-02 0.109D-01 0.944D-02 Coeff: -0.418D-01-0.118D+00-0.238D-01 0.403D+00 0.750D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=1.34D-05 DE=-4.65D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 2.13D+00 2.10D-01 7.79D-01 1.24D+00 CP: 2.20D+00 2.23D+00 2.35D+00 1.69D+00 1.67D+00 CP: 1.19D+00 E= -4783.03027749121 Delta-E= -0.000000000896 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.03027749121 IErMin=12 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.545D-02 0.882D-03 0.213D-02 0.761D-02 0.268D-01 Coeff-Com: 0.172D-01-0.557D-01-0.918D-01-0.155D+00 0.233D+00 0.102D+01 Coeff: 0.274D-02-0.545D-02 0.882D-03 0.213D-02 0.761D-02 0.268D-01 Coeff: 0.172D-01-0.557D-01-0.918D-01-0.155D+00 0.233D+00 0.102D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=7.77D-06 DE=-8.96D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 2.13D+00 2.10D-01 7.79D-01 1.24D+00 CP: 2.22D+00 2.28D+00 2.44D+00 1.82D+00 1.94D+00 CP: 1.64D+00 1.45D+00 E= -4783.03027749144 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.03027749144 IErMin=13 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 7.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.424D-03-0.568D-03-0.833D-03 0.285D-05 0.559D-02 Coeff-Com: 0.109D-01 0.377D-02-0.156D-01-0.105D+00-0.537D-01 0.272D+00 Coeff-Com: 0.884D+00 Coeff: 0.219D-03-0.424D-03-0.568D-03-0.833D-03 0.285D-05 0.559D-02 Coeff: 0.109D-01 0.377D-02-0.156D-01-0.105D+00-0.537D-01 0.272D+00 Coeff: 0.884D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.73D-06 DE=-2.33D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 1.00D+00 2.13D+00 2.10D-01 7.79D-01 1.24D+00 CP: 2.22D+00 2.28D+00 2.46D+00 1.85D+00 2.02D+00 CP: 1.81D+00 1.76D+00 1.41D+00 E= -4783.03027749149 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.03027749149 IErMin=14 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 4.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-03 0.171D-02-0.571D-03-0.108D-02-0.268D-02-0.658D-02 Coeff-Com: -0.101D-02 0.207D-01 0.253D-01 0.783D-02-0.960D-01-0.213D+00 Coeff-Com: 0.388D+00 0.878D+00 Coeff: -0.857D-03 0.171D-02-0.571D-03-0.108D-02-0.268D-02-0.658D-02 Coeff: -0.101D-02 0.207D-01 0.253D-01 0.783D-02-0.960D-01-0.213D+00 Coeff: 0.388D+00 0.878D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=1.34D-06 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 2.13D+00 2.10D-01 7.78D-01 1.24D+00 CP: 2.22D+00 2.28D+00 2.46D+00 1.86D+00 2.06D+00 CP: 1.88D+00 1.96D+00 1.88D+00 1.38D+00 E= -4783.03027749154 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 7.46D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.03027749154 IErMin=15 ErrMin= 7.46D-08 ErrMax= 7.46D-08 EMaxC= 1.00D-01 BMatC= 6.29D-13 BMatP= 2.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-03 0.107D-02-0.186D-03-0.397D-03-0.154D-02-0.525D-02 Coeff-Com: -0.333D-02 0.108D-01 0.179D-01 0.314D-01-0.389D-01-0.188D+00 Coeff-Com: -0.568D-02 0.490D+00 0.693D+00 Coeff: -0.536D-03 0.107D-02-0.186D-03-0.397D-03-0.154D-02-0.525D-02 Coeff: -0.333D-02 0.108D-01 0.179D-01 0.314D-01-0.389D-01-0.188D+00 Coeff: -0.568D-02 0.490D+00 0.693D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=6.21D-07 DE=-4.55D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 7.60D-09 CP: 1.00D+00 2.13D+00 2.10D-01 7.78D-01 1.24D+00 CP: 2.22D+00 2.28D+00 2.46D+00 1.86D+00 2.07D+00 CP: 1.92D+00 2.03D+00 2.10D+00 1.71D+00 1.24D+00 E= -4783.03027749153 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.03027749154 IErMin=16 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 6.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-04 0.976D-04 0.652D-04 0.893D-04-0.798D-04-0.106D-02 Coeff-Com: -0.149D-02 0.154D-03 0.248D-02 0.136D-01 0.721D-02-0.418D-01 Coeff-Com: -0.115D+00 0.126D-01 0.360D+00 0.764D+00 Coeff: -0.497D-04 0.976D-04 0.652D-04 0.893D-04-0.798D-04-0.106D-02 Coeff: -0.149D-02 0.154D-03 0.248D-02 0.136D-01 0.721D-02-0.418D-01 Coeff: -0.115D+00 0.126D-01 0.360D+00 0.764D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=3.47D-07 DE= 1.09D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 3.79D-09 CP: 1.00D+00 2.13D+00 2.10D-01 7.78D-01 1.24D+00 CP: 2.22D+00 2.28D+00 2.46D+00 1.86D+00 2.07D+00 CP: 1.93D+00 2.07D+00 2.22D+00 1.95D+00 1.60D+00 CP: 1.14D+00 E= -4783.03027749150 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -4783.03027749154 IErMin=17 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 3.48D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.339D-03 0.103D-03 0.187D-03 0.519D-03 0.135D-02 Coeff-Com: 0.432D-03-0.394D-02-0.512D-02-0.504D-02 0.186D-01 0.481D-01 Coeff-Com: -0.542D-01-0.172D+00-0.972D-01 0.375D+00 0.893D+00 Coeff: 0.170D-03-0.339D-03 0.103D-03 0.187D-03 0.519D-03 0.135D-02 Coeff: 0.432D-03-0.394D-02-0.512D-02-0.504D-02 0.186D-01 0.481D-01 Coeff: -0.542D-01-0.172D+00-0.972D-01 0.375D+00 0.893D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.12D-07 DE= 2.55D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.55D-09 CP: 1.00D+00 2.13D+00 2.10D-01 7.78D-01 1.24D+00 CP: 2.22D+00 2.28D+00 2.46D+00 1.86D+00 2.07D+00 CP: 1.93D+00 2.08D+00 2.29D+00 2.10D+00 1.88D+00 CP: 1.53D+00 1.23D+00 E= -4783.03027749150 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.82D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -4783.03027749154 IErMin=18 ErrMin= 3.82D-09 ErrMax= 3.82D-09 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 3.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-04-0.963D-04 0.167D-04 0.357D-04 0.142D-03 0.520D-03 Coeff-Com: 0.230D-03-0.105D-02-0.163D-02-0.297D-02 0.368D-02 0.178D-01 Coeff-Com: 0.852D-03-0.434D-01-0.794D-01-0.305D-02 0.228D+00 0.880D+00 Coeff: 0.483D-04-0.963D-04 0.167D-04 0.357D-04 0.142D-03 0.520D-03 Coeff: 0.230D-03-0.105D-02-0.163D-02-0.297D-02 0.368D-02 0.178D-01 Coeff: 0.852D-03-0.434D-01-0.794D-01-0.305D-02 0.228D+00 0.880D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=4.51D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03027749 A.U. after 18 cycles Convg = 0.3203D-08 -V/T = 2.0036 KE= 4.766054948312D+03 PE=-1.516942590280D+04 EE= 3.735798898155D+03 Leave Link 502 at Sat Feb 6 19:54:20 2010, MaxMem= 33554432 cpu: 48.3 (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 19:54:21 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 19:54:21 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: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92751326D+00 5.90657026D-02 1.06234992D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001471254 -0.000471527 0.000203678 2 17 0.000135631 -0.000011491 -0.000191662 3 17 0.000359359 0.000116954 0.000048771 4 17 0.000531160 -0.000105289 0.000004744 5 6 -0.000899060 -0.000054098 -0.001279686 6 6 0.001505483 0.000202397 0.000667940 7 17 0.000011304 0.000082957 0.000111807 8 17 -0.000907100 -0.000104938 -0.000006794 9 17 -0.000241681 0.000209052 0.000112218 10 17 0.000976157 0.000135984 0.000328985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505483 RMS 0.000582301 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 0.001003886 RMS 0.000322419 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 = .32242D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -1.33D-04 DEPred=-1.22D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 6.45D-02 DXNew= 2.3750D+00 1.9339D-01 Trust test= 1.09D+00 RLast= 6.45D-02 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00947 0.02623 0.04215 0.04866 0.05104 Eigenvalues --- 0.05753 0.05837 0.06947 0.08400 0.09515 Eigenvalues --- 0.11376 0.11570 0.13194 0.14595 0.19939 Eigenvalues --- 0.21815 0.25687 0.28381 0.29234 0.29509 Eigenvalues --- 0.31904 0.32263 0.40292 0.472621000.00000 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 RFO step: Lambda=-1.18412581D-05. DIIS coeffs: 1.10349 -0.10349 Iteration 1 RMS(Cart)= 0.00664417 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35864 -0.00013 -0.00022 -0.00168 -0.00190 4.35674 R2 4.22021 -0.00038 -0.00083 -0.00312 -0.00395 4.21626 R3 4.21053 0.00051 0.00005 0.00433 0.00438 4.21491 R4 3.48672 0.00024 0.00042 0.00062 0.00103 3.48775 R5 3.59461 0.00024 -0.00006 0.00420 0.00414 3.59875 R6 2.74035 -0.00088 0.00040 -0.00256 -0.00216 2.73819 R7 3.45825 0.00030 -0.00079 0.00158 0.00079 3.45904 R8 3.45224 0.00100 -0.00003 0.00440 0.00437 3.45662 R9 3.49515 0.00000 -0.00011 -0.00067 -0.00078 3.49437 R10 3.48561 0.00068 0.00000 0.00247 0.00247 3.48808 A1 1.64209 0.00000 0.00026 -0.00063 -0.00039 1.64170 A2 1.64608 -0.00020 -0.00085 -0.00544 -0.00626 1.63983 A3 1.78075 0.00041 -0.00029 0.00992 0.00964 1.79039 A4 2.57491 0.00008 -0.00020 0.00853 0.00833 2.58324 A5 1.92054 -0.00004 0.00022 0.00008 0.00030 1.92084 A6 1.70560 0.00004 -0.00066 0.00043 -0.00025 1.70535 A7 1.93115 -0.00017 -0.00012 -0.00409 -0.00421 1.92695 A8 1.71168 0.00001 0.00124 -0.00247 -0.00121 1.71047 A9 2.02527 -0.00020 0.00001 0.00144 0.00145 2.02671 A10 2.02839 0.00009 -0.00087 -0.00156 -0.00243 2.02596 A11 2.09418 -0.00012 -0.00025 0.00145 0.00118 2.09536 A12 2.09826 -0.00016 0.00074 -0.00284 -0.00209 2.09617 A13 1.91601 0.00017 0.00024 0.00016 0.00040 1.91641 A14 2.12775 0.00022 -0.00004 0.00296 0.00291 2.13065 A15 2.14112 -0.00062 -0.00108 -0.00420 -0.00529 2.13583 A16 2.05831 -0.00004 0.00083 0.00035 0.00117 2.05948 A17 2.06496 -0.00031 -0.00010 -0.00223 -0.00233 2.06263 A18 1.85561 0.00041 0.00036 0.00220 0.00256 1.85817 D1 -1.14547 -0.00010 0.00059 -0.00107 -0.00048 -1.14595 D2 1.14671 0.00005 0.00003 -0.00095 -0.00092 1.14579 D3 0.58120 0.00005 0.00082 0.00225 0.00307 0.58428 D4 2.87339 0.00021 0.00026 0.00237 0.00263 2.87602 D5 -2.87947 0.00000 0.00169 0.00193 0.00362 -2.87585 D6 -0.58728 0.00015 0.00112 0.00205 0.00318 -0.58411 D7 1.90119 -0.00018 0.00282 -0.00636 -0.00356 1.89763 D8 -1.89605 -0.00001 0.00150 -0.00381 -0.00233 -1.89837 D9 -2.45678 -0.00006 0.00204 -0.00068 0.00136 -2.45541 D10 0.02917 0.00012 0.00072 0.00187 0.00259 0.03177 D11 -0.04259 0.00014 0.00252 0.00234 0.00487 -0.03772 D12 2.44336 0.00032 0.00120 0.00489 0.00610 2.44946 D13 2.38490 -0.00020 0.00026 -0.00547 -0.00521 2.37969 D14 0.11061 -0.00045 -0.00116 -0.00686 -0.00801 0.10260 D15 -0.09394 -0.00010 -0.00104 -0.00346 -0.00450 -0.09844 D16 -2.36823 -0.00035 -0.00246 -0.00485 -0.00731 -2.37554 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.022225 0.001800 NO RMS Displacement 0.006649 0.001200 NO Predicted change in Energy=-1.891480D-05 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 -1.022738 0.325935 -0.201550 2 17 0 -0.987850 -1.254682 1.476458 3 17 0 -3.102301 -0.168406 -0.841136 4 17 0 1.030289 -0.167363 -0.920275 5 6 0 -1.010691 1.912895 0.740677 6 6 0 -1.037630 2.167743 -0.685467 7 17 0 0.430275 2.994793 -1.447413 8 17 0 -2.529197 2.990950 -1.395813 9 17 0 -2.491070 2.255446 1.761296 10 17 0 0.502571 2.263024 1.706742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305488 0.000000 3 Cl 2.231150 3.319961 0.000000 4 Cl 2.230432 3.316546 4.133348 0.000000 5 C 1.845638 3.251989 3.347952 3.354375 0.000000 6 C 1.904378 4.048381 3.121649 3.127962 1.448986 7 Cl 3.284239 5.349593 4.780429 3.261461 2.834542 8 Cl 3.286030 5.352671 3.258474 4.782366 2.834194 9 Cl 3.119579 3.829073 3.608506 5.045869 1.830444 10 Cl 3.117765 3.827354 5.039706 3.617525 1.829162 6 7 8 9 10 6 C 0.000000 7 Cl 1.849140 0.000000 8 Cl 1.845815 2.959924 0.000000 9 Cl 2.847249 4.401898 3.241876 0.000000 10 Cl 2.846746 3.238736 4.398562 2.994148 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4696356 0.4201660 0.3760295 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1884.0800347228 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 19:54:29 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:54:29 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= -4783.19152825374 Leave Link 401 at Sat Feb 6 19:54:31 2010, MaxMem= 33554432 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03025141494 DIIS: error= 6.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03025141494 IErMin= 1 ErrMin= 6.92D-04 ErrMax= 6.92D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.57D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 9.03D-05 CP: 1.00D+00 E= -4783.03029405862 Delta-E= -0.000042643682 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.03029405862 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.484D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.484D-02 0.995D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=6.38D-04 DE=-4.26D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 1.00D+00 1.08D+00 E= -4783.03027889877 Delta-E= 0.000015159853 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.03029405862 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.15D-06 IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 Coeff-Com: -0.331D-02 0.856D+00 0.147D+00 Coeff-En: 0.000D+00 0.876D+00 0.124D+00 Coeff: -0.852D-03 0.871D+00 0.130D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=5.84D-04 DE= 1.52D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.08D+00 4.16D-01 E= -4783.03029531050 Delta-E= -0.000016411732 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.03029531050 IErMin= 4 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 6.22D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02 0.526D+00 0.860D-01 0.392D+00 Coeff: -0.417D-02 0.526D+00 0.860D-01 0.392D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=2.94D-04 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.32D-06 CP: 1.00D+00 1.10D+00 3.30D-01 6.83D-01 E= -4783.03029609211 Delta-E= -0.000000781617 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.03029609211 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 6.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.639D-01 0.731D-02 0.176D+00 0.754D+00 Coeff: -0.112D-02 0.639D-01 0.731D-02 0.176D+00 0.754D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=8.34D-05 DE=-7.82D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 1.11D+00 3.69D-01 8.13D-01 1.02D+00 E= -4783.03029616796 Delta-E= -0.000000075845 Rises=F Damp=F DIIS: error= 8.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.03029616796 IErMin= 6 ErrMin= 8.84D-06 ErrMax= 8.84D-06 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 3.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.743D-01-0.210D-01 0.310D-01 0.502D+00 0.562D+00 Coeff: 0.162D-03-0.743D-01-0.210D-01 0.310D-01 0.502D+00 0.562D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=5.99D-05 DE=-7.58D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.11D+00 3.81D-01 8.97D-01 1.20D+00 CP: 8.79D-01 E= -4783.03029621167 Delta-E= -0.000000043708 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.03029621167 IErMin= 7 ErrMin= 5.03D-06 ErrMax= 5.03D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.465D-01-0.130D-01-0.923D-02 0.158D+00 0.289D+00 Coeff-Com: 0.621D+00 Coeff: 0.219D-03-0.465D-01-0.130D-01-0.923D-02 0.158D+00 0.289D+00 Coeff: 0.621D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.08D-05 DE=-4.37D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 6.16D-07 CP: 1.00D+00 1.11D+00 3.84D-01 9.24D-01 1.28D+00 CP: 1.05D+00 1.12D+00 E= -4783.03029622193 Delta-E= -0.000000010257 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.03029622193 IErMin= 8 ErrMin= 3.64D-06 ErrMax= 3.64D-06 EMaxC= 1.00D-01 BMatC= 8.67D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-04 0.129D-01 0.427D-02-0.275D-01-0.187D+00-0.141D+00 Coeff-Com: 0.381D+00 0.957D+00 Coeff: 0.361D-04 0.129D-01 0.427D-02-0.275D-01-0.187D+00-0.141D+00 Coeff: 0.381D+00 0.957D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.19D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-07 CP: 1.00D+00 1.12D+00 3.91D-01 9.61D-01 1.35D+00 CP: 1.25D+00 1.73D+00 1.42D+00 E= -4783.03029622987 Delta-E= -0.000000007944 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.03029622987 IErMin= 9 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 8.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-04 0.117D-01 0.569D-02-0.538D-02-0.574D-01-0.778D-01 Coeff-Com: -0.105D+00 0.111D+00 0.112D+01 Coeff: -0.459D-04 0.117D-01 0.569D-02-0.538D-02-0.574D-01-0.778D-01 Coeff: -0.105D+00 0.111D+00 0.112D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.21D-07 MaxDP=1.92D-05 DE=-7.94D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.12D+00 3.95D-01 9.66D-01 1.38D+00 CP: 1.35D+00 2.09D+00 1.89D+00 1.58D+00 E= -4783.03029623190 Delta-E= -0.000000002030 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.03029623190 IErMin=10 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 6.64D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.249D-02 0.723D-03 0.653D-02 0.193D-01 0.149D-02 Coeff-Com: -0.154D+00-0.169D+00 0.466D+00 0.827D+00 Coeff: -0.346D-04 0.249D-02 0.723D-03 0.653D-02 0.193D-01 0.149D-02 Coeff: -0.154D+00-0.169D+00 0.466D+00 0.827D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=8.83D-06 DE=-2.03D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.83D-08 CP: 1.00D+00 1.12D+00 3.95D-01 9.70D-01 1.38D+00 CP: 1.39D+00 2.23D+00 2.11D+00 1.98D+00 1.27D+00 E= -4783.03029623230 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.03029623230 IErMin=11 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 6.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-05-0.242D-02-0.151D-02 0.366D-02 0.200D-01 0.184D-01 Coeff-Com: -0.288D-01-0.633D-01-0.128D+00 0.210D+00 0.972D+00 Coeff: 0.304D-05-0.242D-02-0.151D-02 0.366D-02 0.200D-01 0.184D-01 Coeff: -0.288D-01-0.633D-01-0.128D+00 0.210D+00 0.972D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=4.28D-06 DE=-4.00D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.12D+00 3.94D-01 9.71D-01 1.38D+00 CP: 1.40D+00 2.29D+00 2.21D+00 2.18D+00 1.64D+00 CP: 1.36D+00 E= -4783.03029623236 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.03029623236 IErMin=12 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-05-0.106D-02-0.207D-03-0.766D-03 0.172D-02 0.353D-02 Coeff-Com: 0.139D-01 0.163D-01-0.101D+00-0.766D-01 0.272D+00 0.873D+00 Coeff: 0.703D-05-0.106D-02-0.207D-03-0.766D-03 0.172D-02 0.353D-02 Coeff: 0.139D-01 0.163D-01-0.101D+00-0.766D-01 0.272D+00 0.873D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=1.40D-06 DE=-6.28D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 1.12D+00 3.94D-01 9.70D-01 1.38D+00 CP: 1.40D+00 2.31D+00 2.24D+00 2.23D+00 1.77D+00 CP: 1.65D+00 1.44D+00 E= -4783.03029623236 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.48D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.03029623236 IErMin=13 ErrMin= 7.48D-08 ErrMax= 7.48D-08 EMaxC= 1.00D-01 BMatC= 5.95D-13 BMatP= 4.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.950D-06 0.411D-03 0.305D-03-0.135D-02-0.596D-02-0.460D-02 Coeff-Com: 0.131D-01 0.277D-01-0.599D-03-0.866D-01-0.161D+00 0.313D+00 Coeff-Com: 0.906D+00 Coeff: 0.950D-06 0.411D-03 0.305D-03-0.135D-02-0.596D-02-0.460D-02 Coeff: 0.131D-01 0.277D-01-0.599D-03-0.866D-01-0.161D+00 0.313D+00 Coeff: 0.906D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=7.47D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 8.92D-09 CP: 1.00D+00 1.12D+00 3.94D-01 9.70D-01 1.38D+00 CP: 1.40D+00 2.31D+00 2.24D+00 2.26D+00 1.84D+00 CP: 1.83D+00 1.89D+00 1.53D+00 E= -4783.03029623236 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4783.03029623236 IErMin=14 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 5.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-05 0.669D-03 0.195D-03-0.385D-03-0.420D-02-0.404D-02 Coeff-Com: 0.144D-02 0.978D-02 0.391D-01-0.185D-01-0.198D+00-0.143D+00 Coeff-Com: 0.565D+00 0.752D+00 Coeff: -0.206D-05 0.669D-03 0.195D-03-0.385D-03-0.420D-02-0.404D-02 Coeff: 0.144D-02 0.978D-02 0.391D-01-0.185D-01-0.198D+00-0.143D+00 Coeff: 0.565D+00 0.752D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=4.65D-07 DE= 9.09D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.27D-09 CP: 1.00D+00 1.12D+00 3.94D-01 9.70D-01 1.38D+00 CP: 1.40D+00 2.31D+00 2.25D+00 2.27D+00 1.88D+00 CP: 1.94D+00 2.18D+00 2.06D+00 1.37D+00 E= -4783.03029623239 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -4783.03029623239 IErMin=15 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 3.21D-14 BMatP= 4.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-06 0.147D-03 0.694D-05 0.161D-03-0.119D-03-0.389D-03 Coeff-Com: -0.222D-02-0.220D-02 0.104D-01 0.144D-01-0.263D-01-0.122D+00 Coeff-Com: -0.377D-01 0.198D+00 0.967D+00 Coeff: -0.974D-06 0.147D-03 0.694D-05 0.161D-03-0.119D-03-0.389D-03 Coeff: -0.222D-02-0.220D-02 0.104D-01 0.144D-01-0.263D-01-0.122D+00 Coeff: -0.377D-01 0.198D+00 0.967D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=2.50D-07 DE=-3.18D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.46D-09 CP: 1.00D+00 1.12D+00 3.94D-01 9.70D-01 1.38D+00 CP: 1.40D+00 2.32D+00 2.25D+00 2.28D+00 1.90D+00 CP: 1.99D+00 2.34D+00 2.42D+00 1.72D+00 1.41D+00 E= -4783.03029623237 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -4783.03029623239 IErMin=15 ErrMin= 2.18D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 3.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-06-0.599D-04-0.175D-04 0.143D-03 0.862D-03 0.594D-03 Coeff-Com: -0.166D-02-0.327D-02-0.324D-02 0.133D-01 0.335D-01-0.359D-01 Coeff-Com: -0.177D+00-0.105D+00 0.645D+00 0.633D+00 Coeff: -0.255D-06-0.599D-04-0.175D-04 0.143D-03 0.862D-03 0.594D-03 Coeff: -0.166D-02-0.327D-02-0.324D-02 0.133D-01 0.335D-01-0.359D-01 Coeff: -0.177D+00-0.105D+00 0.645D+00 0.633D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=1.05D-07 DE= 1.36D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03029623 A.U. after 16 cycles Convg = 0.6572D-08 -V/T = 2.0036 KE= 4.766051511723D+03 PE=-1.516850443362D+04 EE= 3.735342590944D+03 Leave Link 502 at Sat Feb 6 19:55:14 2010, MaxMem= 33554432 cpu: 43.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:55:14 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 19:55:14 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 19:55:22 2010, MaxMem= 33554432 cpu: 7.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92348854D+00 6.32043505D-02 1.04331565D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000352141 -0.000150427 -0.000035622 2 17 -0.000058609 0.000150913 0.000085108 3 17 0.000001033 -0.000065958 -0.000027913 4 17 0.000125330 0.000129775 -0.000117122 5 6 -0.000302590 -0.000165436 -0.000663519 6 6 0.000859786 0.000033904 0.000475746 7 17 -0.000260838 -0.000097299 0.000039892 8 17 -0.000318072 0.000087434 -0.000110094 9 17 0.000003436 0.000027036 0.000097307 10 17 0.000302666 0.000050057 0.000256218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859786 RMS 0.000266374 Leave Link 716 at Sat Feb 6 19:55:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000392455 RMS 0.000147323 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 = .14732D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -1.87D-05 DEPred=-1.89D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.3750D+00 7.7387D-02 Trust test= 9.91D-01 RLast= 2.58D-02 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00903 0.03519 0.04058 0.04672 0.04992 Eigenvalues --- 0.05745 0.05927 0.06872 0.08358 0.09454 Eigenvalues --- 0.11214 0.11491 0.13588 0.14762 0.19537 Eigenvalues --- 0.22136 0.26193 0.27444 0.28902 0.29594 Eigenvalues --- 0.32047 0.32692 0.40484 0.472231000.00000 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 RFO step: Lambda=-2.66785237D-06. DIIS coeffs: 0.96387 0.08547 -0.04934 Iteration 1 RMS(Cart)= 0.00416893 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35674 -0.00004 -0.00003 -0.00238 -0.00241 4.35433 R2 4.21626 0.00002 -0.00025 -0.00118 -0.00143 4.21483 R3 4.21491 0.00013 -0.00013 0.00229 0.00215 4.21706 R4 3.48775 -0.00009 0.00016 -0.00119 -0.00103 3.48672 R5 3.59875 0.00000 -0.00018 0.00161 0.00143 3.60018 R6 2.73819 -0.00028 0.00027 -0.00136 -0.00110 2.73709 R7 3.45904 0.00006 -0.00040 0.00174 0.00134 3.46038 R8 3.45662 0.00039 -0.00017 0.00283 0.00265 3.45927 R9 3.49437 -0.00027 -0.00003 0.00021 0.00018 3.49455 R10 3.48808 0.00034 -0.00009 0.00232 0.00223 3.49031 A1 1.64170 0.00002 0.00014 0.00073 0.00087 1.64257 A2 1.63983 0.00028 -0.00018 0.00334 0.00316 1.64299 A3 1.79039 -0.00028 -0.00048 -0.00499 -0.00548 1.78491 A4 2.58324 -0.00036 -0.00040 -0.00549 -0.00589 2.57735 A5 1.92084 0.00012 0.00010 0.00253 0.00262 1.92346 A6 1.70535 0.00017 -0.00031 0.00130 0.00099 1.70635 A7 1.92695 -0.00017 0.00009 -0.00013 -0.00004 1.92691 A8 1.71047 -0.00021 0.00064 0.00001 0.00065 1.71112 A9 2.02671 -0.00004 -0.00005 0.00022 0.00017 2.02688 A10 2.02596 0.00004 -0.00033 0.00019 -0.00014 2.02582 A11 2.09536 0.00008 -0.00016 -0.00013 -0.00029 2.09507 A12 2.09617 -0.00005 0.00043 -0.00006 0.00037 2.09654 A13 1.91641 -0.00006 0.00010 -0.00067 -0.00057 1.91584 A14 2.13065 0.00009 -0.00013 0.00097 0.00084 2.13149 A15 2.13583 -0.00012 -0.00033 -0.00181 -0.00214 2.13369 A16 2.05948 0.00007 0.00035 0.00020 0.00055 2.06003 A17 2.06263 -0.00004 0.00004 -0.00035 -0.00032 2.06231 A18 1.85817 0.00000 0.00008 0.00102 0.00110 1.85927 D1 -1.14595 0.00010 0.00030 0.00175 0.00205 -1.14390 D2 1.14579 0.00000 0.00005 0.00114 0.00119 1.14699 D3 0.58428 0.00004 0.00028 0.00124 0.00152 0.58580 D4 2.87602 -0.00005 0.00003 0.00064 0.00067 2.87669 D5 -2.87585 -0.00005 0.00067 0.00016 0.00083 -2.87502 D6 -0.58411 -0.00015 0.00042 -0.00044 -0.00003 -0.58413 D7 1.89763 0.00001 0.00147 0.00234 0.00381 1.90144 D8 -1.89837 -0.00004 0.00080 0.00303 0.00383 -1.89455 D9 -2.45541 0.00008 0.00092 0.00201 0.00294 -2.45248 D10 0.03177 0.00003 0.00025 0.00270 0.00295 0.03472 D11 -0.03772 0.00007 0.00103 -0.00030 0.00073 -0.03699 D12 2.44946 0.00002 0.00035 0.00039 0.00075 2.45021 D13 2.37969 -0.00005 0.00031 -0.00167 -0.00136 2.37833 D14 0.10260 -0.00009 -0.00026 -0.00315 -0.00341 0.09918 D15 -0.09844 0.00001 -0.00033 0.00001 -0.00032 -0.09877 D16 -2.37554 -0.00004 -0.00091 -0.00147 -0.00238 -2.37792 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.015988 0.001800 NO RMS Displacement 0.004170 0.001200 NO Predicted change in Energy=-4.681250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:55:22 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 -1.022855 0.325465 -0.202960 2 17 0 -0.991888 -1.246221 1.481746 3 17 0 -3.099866 -0.170903 -0.846613 4 17 0 1.030944 -0.169039 -0.922187 5 6 0 -1.009720 1.911319 0.740048 6 6 0 -1.037447 2.168530 -0.685068 7 17 0 0.429489 2.997262 -1.447287 8 17 0 -2.532181 2.990159 -1.393643 9 17 0 -2.489789 2.254045 1.762328 10 17 0 0.504973 2.259716 1.707155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304211 0.000000 3 Cl 2.230391 3.319810 0.000000 4 Cl 2.231572 3.321304 4.131502 0.000000 5 C 1.845093 3.243531 3.349903 3.354880 0.000000 6 C 1.905133 4.044464 3.122918 3.130287 1.448407 7 Cl 3.285750 5.348523 4.780630 3.265416 2.834613 8 Cl 3.285786 5.346708 3.257886 4.785255 2.834506 9 Cl 3.119884 3.817630 3.613744 5.047130 1.831153 10 Cl 3.118353 3.818769 5.042272 3.617863 1.830566 6 7 8 9 10 6 C 0.000000 7 Cl 1.849236 0.000000 8 Cl 1.846993 2.962165 0.000000 9 Cl 2.847167 4.401839 3.240960 0.000000 10 Cl 2.847825 3.240398 4.401455 2.995276 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4691819 0.4202286 0.3763249 Leave Link 202 at Sat Feb 6 19:55:22 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1883.9813224265 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 19:55:22 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 133 133 133 133 133 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:55:22 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:55:22 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 19:55:23 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03028483769 DIIS: error= 4.40D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03028483769 IErMin= 1 ErrMin= 4.40D-04 ErrMax= 4.40D-04 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=1.02D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.10D-05 CP: 1.00D+00 E= -4783.03029634590 Delta-E= -0.000011508209 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.03029634590 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 3.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.968D-01 0.903D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.965D-01 0.903D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.71D-05 MaxDP=1.77D-03 DE=-1.15D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 4.67D-05 CP: 1.00D+00 8.66D-01 E= -4783.03023336454 Delta-E= 0.000062981355 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.03029634590 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 3.74D-06 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: -0.148D-03 0.855D+00 0.146D+00 Coeff-En: 0.000D+00 0.904D+00 0.960D-01 Coeff: -0.286D-04 0.894D+00 0.106D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=8.18D-04 DE= 6.30D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 7.01D-06 CP: 1.00D+00 9.83D-01 4.33D-01 E= -4783.03029288036 Delta-E= -0.000059515818 Rises=F Damp=F DIIS: error= 4.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4783.03029634590 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 4.83D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.74D-06 IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 Coeff-Com: -0.499D-02 0.596D+00-0.217D-01 0.431D+00 Coeff-En: 0.000D+00 0.637D+00 0.000D+00 0.363D+00 Coeff: -0.156D-02 0.624D+00-0.678D-02 0.385D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=5.92D-04 DE=-5.95D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.05D+00 1.99D-01 6.16D-01 E= -4783.03029877769 Delta-E= -0.000005897331 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.03029877769 IErMin= 5 ErrMin= 4.07D-05 ErrMax= 4.07D-05 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-03-0.160D-01-0.124D-01-0.553D-01 0.108D+01 Coeff: -0.519D-03-0.160D-01-0.124D-01-0.553D-01 0.108D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.80D-05 DE=-5.90D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.06D+00 1.82D-01 6.71D-01 1.35D+00 E= -4783.03029882751 Delta-E= -0.000000049820 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.03029882751 IErMin= 6 ErrMin= 3.11D-06 ErrMax= 3.11D-06 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03-0.720D-01-0.513D-02-0.800D-01 0.670D+00 0.486D+00 Coeff: 0.220D-03-0.720D-01-0.513D-02-0.800D-01 0.670D+00 0.486D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=2.13D-05 DE=-4.98D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.06D+00 1.83D-01 6.84D-01 1.49D+00 CP: 7.91D-01 E= -4783.03029883407 Delta-E= -0.000000006563 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.03029883407 IErMin= 7 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.140D-01 0.962D-03-0.840D-02-0.328D-01 0.893D-01 Coeff-Com: 0.965D+00 Coeff: 0.144D-03-0.140D-01 0.962D-03-0.840D-02-0.328D-01 0.893D-01 Coeff: 0.965D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=1.16D-05 DE=-6.56D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.06D+00 1.84D-01 6.96D-01 1.58D+00 CP: 1.02D+00 1.40D+00 E= -4783.03029883586 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.03029883586 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-05 0.127D-01 0.156D-02 0.192D-01-0.214D+00-0.854D-01 Coeff-Com: 0.600D+00 0.666D+00 Coeff: 0.682D-05 0.127D-01 0.156D-02 0.192D-01-0.214D+00-0.854D-01 Coeff: 0.600D+00 0.666D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=7.66D-06 DE=-1.78D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.06D+00 1.84D-01 7.03D-01 1.63D+00 CP: 1.13D+00 1.79D+00 1.35D+00 E= -4783.03029883657 Delta-E= -0.000000000709 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.03029883657 IErMin= 9 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-04 0.131D-01-0.398D-04 0.143D-01-0.893D-01-0.885D-01 Coeff-Com: -0.169D+00 0.329D+00 0.990D+00 Coeff: -0.654D-04 0.131D-01-0.398D-04 0.143D-01-0.893D-01-0.885D-01 Coeff: -0.169D+00 0.329D+00 0.990D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=7.51D-06 DE=-7.09D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 6.42D-08 CP: 1.00D+00 1.06D+00 1.84D-01 7.07D-01 1.66D+00 CP: 1.24D+00 2.15D+00 1.95D+00 1.39D+00 E= -4783.03029883690 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.03029883690 IErMin=10 ErrMin= 5.63D-07 ErrMax= 5.63D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.115D-02 0.149D-03-0.534D-03 0.184D-01-0.766D-02 Coeff-Com: -0.168D+00-0.424D-01 0.283D+00 0.915D+00 Coeff: -0.195D-04 0.115D-02 0.149D-03-0.534D-03 0.184D-01-0.766D-02 Coeff: -0.168D+00-0.424D-01 0.283D+00 0.915D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.69D-06 DE=-3.35D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 1.06D+00 1.84D-01 7.07D-01 1.67D+00 CP: 1.27D+00 2.27D+00 2.22D+00 1.70D+00 1.38D+00 E= -4783.03029883698 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.03029883698 IErMin=11 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-05-0.191D-02 0.220D-03-0.300D-02 0.225D-01 0.127D-01 Coeff-Com: -0.354D-01-0.871D-01-0.738D-01 0.427D+00 0.739D+00 Coeff: 0.369D-05-0.191D-02 0.220D-03-0.300D-02 0.225D-01 0.127D-01 Coeff: -0.354D-01-0.871D-01-0.738D-01 0.427D+00 0.739D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.12D-06 DE=-8.19D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.06D+00 1.84D-01 7.07D-01 1.67D+00 CP: 1.28D+00 2.31D+00 2.32D+00 1.84D+00 1.68D+00 CP: 1.17D+00 E= -4783.03029883700 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.03029883700 IErMin=12 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 5.89D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-05-0.406D-03-0.646D-04-0.165D-03-0.973D-03 0.266D-02 Coeff-Com: 0.226D-01-0.802D-02-0.472D-01-0.782D-01 0.903D-01 0.102D+01 Coeff: 0.375D-05-0.406D-03-0.646D-04-0.165D-03-0.973D-03 0.266D-02 Coeff: 0.226D-01-0.802D-02-0.472D-01-0.782D-01 0.903D-01 0.102D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=5.70D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 1.00D+00 1.06D+00 1.84D-01 7.07D-01 1.67D+00 CP: 1.28D+00 2.31D+00 2.36D+00 1.89D+00 1.87D+00 CP: 1.49D+00 1.55D+00 E= -4783.03029883698 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4783.03029883700 IErMin=13 ErrMin= 3.46D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 9.25D-14 BMatP= 5.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-06 0.505D-03-0.794D-04 0.956D-03-0.889D-02-0.356D-02 Coeff-Com: 0.219D-01 0.263D-01 0.593D-02-0.177D+00-0.192D+00 0.512D+00 Coeff-Com: 0.814D+00 Coeff: 0.341D-06 0.505D-03-0.794D-04 0.956D-03-0.889D-02-0.356D-02 Coeff: 0.219D-01 0.263D-01 0.593D-02-0.177D+00-0.192D+00 0.512D+00 Coeff: 0.814D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=3.58D-07 DE= 1.46D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 4.11D-09 CP: 1.00D+00 1.06D+00 1.84D-01 7.07D-01 1.67D+00 CP: 1.28D+00 2.32D+00 2.38D+00 1.93D+00 1.96D+00 CP: 1.68D+00 2.02D+00 1.32D+00 E= -4783.03029883699 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -4783.03029883700 IErMin=14 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 7.97D-14 BMatP= 9.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-05 0.467D-03 0.442D-05 0.605D-03-0.510D-02-0.320D-02 Coeff-Com: 0.435D-02 0.188D-01 0.212D-01-0.740D-01-0.139D+00-0.599D-01 Coeff-Com: 0.515D+00 0.721D+00 Coeff: -0.110D-05 0.467D-03 0.442D-05 0.605D-03-0.510D-02-0.320D-02 Coeff: 0.435D-02 0.188D-01 0.212D-01-0.740D-01-0.139D+00-0.599D-01 Coeff: 0.515D+00 0.721D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.01D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 2.12D-09 CP: 1.00D+00 1.06D+00 1.84D-01 7.06D-01 1.67D+00 CP: 1.28D+00 2.32D+00 2.39D+00 1.94D+00 2.02D+00 CP: 1.78D+00 2.28D+00 1.80D+00 1.19D+00 E= -4783.03029883699 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 9.57D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=12 EnMin= -4783.03029883700 IErMin=15 ErrMin= 9.57D-09 ErrMax= 9.57D-09 EMaxC= 1.00D-01 BMatC= 9.21D-15 BMatP= 7.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-06 0.149D-03 0.192D-04 0.128D-03-0.680D-03-0.101D-02 Coeff-Com: -0.312D-02 0.371D-02 0.108D-01 0.283D-02-0.258D-01-0.149D+00 Coeff-Com: 0.476D-01 0.328D+00 0.787D+00 Coeff: -0.819D-06 0.149D-03 0.192D-04 0.128D-03-0.680D-03-0.101D-02 Coeff: -0.312D-02 0.371D-02 0.108D-01 0.283D-02-0.258D-01-0.149D+00 Coeff: 0.476D-01 0.328D+00 0.787D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=1.05D-07 DE= 1.82D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03029884 A.U. after 15 cycles Convg = 0.5120D-08 -V/T = 2.0036 KE= 4.766047038651D+03 PE=-1.516830366809D+04 EE= 3.735245008174D+03 Leave Link 502 at Sat Feb 6 19:56:03 2010, MaxMem= 33554432 cpu: 40.2 (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 19:56:03 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 19:56:03 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 19:56:11 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92279354D+00 5.63929987D-02 8.57800301D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000021683 0.000110869 -0.000159073 2 17 0.000030775 -0.000151644 0.000099419 3 17 -0.000136990 -0.000080523 -0.000020377 4 17 -0.000089199 0.000187850 0.000021152 5 6 -0.000220567 0.000089779 0.000016122 6 6 0.000659125 -0.000049462 0.000038916 7 17 -0.000444996 -0.000186833 0.000089511 8 17 0.000096952 0.000076453 -0.000024468 9 17 0.000161784 -0.000021208 -0.000026134 10 17 -0.000035201 0.000024719 -0.000035068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659125 RMS 0.000175480 Leave Link 716 at Sat Feb 6 19:56:11 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000471667 RMS 0.000128742 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 = .12874D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -2.60D-06 DEPred=-4.68D-06 R= 5.56D-01 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 2.3750D+00 4.2188D-02 Trust test= 5.56D-01 RLast= 1.41D-02 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00982 0.03165 0.04397 0.04928 0.05315 Eigenvalues --- 0.05740 0.06168 0.06880 0.09235 0.09493 Eigenvalues --- 0.11249 0.11479 0.13520 0.14439 0.18751 Eigenvalues --- 0.23062 0.25094 0.26566 0.29115 0.29649 Eigenvalues --- 0.32152 0.34480 0.39777 0.479001000.00000 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 RFO step: Lambda=-1.49514100D-06. DIIS coeffs: 0.72602 0.32918 -0.07333 0.01813 Iteration 1 RMS(Cart)= 0.00177569 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35433 0.00018 0.00059 0.00047 0.00106 4.35539 R2 4.21483 0.00015 0.00032 0.00036 0.00068 4.21551 R3 4.21706 -0.00013 -0.00036 0.00002 -0.00034 4.21672 R4 3.48672 0.00005 0.00027 0.00031 0.00057 3.48729 R5 3.60018 -0.00014 -0.00015 -0.00043 -0.00058 3.59960 R6 2.73709 -0.00005 0.00011 -0.00048 -0.00037 2.73672 R7 3.46038 -0.00015 -0.00019 -0.00041 -0.00059 3.45979 R8 3.45927 -0.00005 -0.00048 0.00081 0.00033 3.45960 R9 3.49455 -0.00047 -0.00007 -0.00133 -0.00141 3.49314 R10 3.49031 -0.00004 -0.00047 0.00071 0.00024 3.49055 A1 1.64257 -0.00008 -0.00031 0.00017 -0.00014 1.64243 A2 1.64299 0.00012 -0.00106 -0.00012 -0.00119 1.64180 A3 1.78491 0.00009 0.00208 -0.00021 0.00187 1.78678 A4 2.57735 0.00009 0.00211 -0.00034 0.00177 2.57912 A5 1.92346 0.00002 -0.00074 0.00028 -0.00046 1.92300 A6 1.70635 0.00013 -0.00017 0.00086 0.00069 1.70704 A7 1.92691 -0.00020 -0.00020 -0.00115 -0.00135 1.92555 A8 1.71112 -0.00030 -0.00046 -0.00114 -0.00161 1.70951 A9 2.02688 0.00010 0.00003 0.00013 0.00016 2.02705 A10 2.02582 -0.00002 0.00006 -0.00004 0.00002 2.02584 A11 2.09507 0.00018 0.00019 0.00047 0.00066 2.09573 A12 2.09654 -0.00013 -0.00035 -0.00003 -0.00038 2.09616 A13 1.91584 -0.00005 0.00014 -0.00029 -0.00015 1.91569 A14 2.13149 0.00000 -0.00006 0.00048 0.00042 2.13192 A15 2.13369 0.00009 0.00048 -0.00061 -0.00013 2.13356 A16 2.06003 0.00011 -0.00023 0.00134 0.00111 2.06114 A17 2.06231 -0.00005 -0.00002 -0.00040 -0.00043 2.06188 A18 1.85927 -0.00013 -0.00022 -0.00056 -0.00079 1.85848 D1 -1.14390 0.00004 -0.00069 -0.00067 -0.00136 -1.14526 D2 1.14699 0.00005 -0.00038 -0.00102 -0.00141 1.14558 D3 0.58580 -0.00001 -0.00039 -0.00049 -0.00088 0.58492 D4 2.87669 0.00000 -0.00008 -0.00084 -0.00093 2.87576 D5 -2.87502 -0.00008 -0.00032 -0.00012 -0.00044 -2.87546 D6 -0.58413 -0.00007 -0.00001 -0.00047 -0.00049 -0.58462 D7 1.90144 -0.00004 -0.00173 -0.00039 -0.00212 1.89932 D8 -1.89455 -0.00016 -0.00144 -0.00187 -0.00331 -1.89786 D9 -2.45248 0.00007 -0.00109 0.00121 0.00012 -2.45236 D10 0.03472 -0.00004 -0.00079 -0.00027 -0.00107 0.03366 D11 -0.03699 0.00016 -0.00037 0.00212 0.00174 -0.03525 D12 2.45021 0.00004 -0.00008 0.00063 0.00055 2.45076 D13 2.37833 -0.00005 0.00004 -0.00029 -0.00025 2.37808 D14 0.09918 0.00008 0.00070 -0.00047 0.00023 0.09941 D15 -0.09877 -0.00002 0.00002 -0.00044 -0.00042 -0.09919 D16 -2.37792 0.00012 0.00068 -0.00062 0.00006 -2.37786 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.005988 0.001800 NO RMS Displacement 0.001778 0.001200 NO Predicted change in Energy=-1.818150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:56:11 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.023543 0.325467 -0.202732 2 17 0 -0.990269 -1.249390 1.479736 3 17 0 -3.101490 -0.170688 -0.844780 4 17 0 1.031009 -0.166664 -0.920880 5 6 0 -1.010212 1.911780 0.740093 6 6 0 -1.036778 2.168188 -0.684989 7 17 0 0.429403 2.995817 -1.448052 8 17 0 -2.530903 2.990502 -1.394382 9 17 0 -2.490031 2.255278 1.761915 10 17 0 0.504472 2.260044 1.707591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.304773 0.000000 3 Cl 2.230753 3.320275 0.000000 4 Cl 2.231392 3.319761 4.133201 0.000000 5 C 1.845396 3.246608 3.349916 3.353407 0.000000 6 C 1.904828 4.045743 3.123925 3.127766 1.448209 7 Cl 3.285216 5.348756 4.780993 3.262073 2.834715 8 Cl 3.285509 5.348905 3.258950 4.783211 2.834100 9 Cl 3.120032 3.822514 3.613040 5.045881 1.830841 10 Cl 3.118774 3.821295 5.042422 3.615938 1.830740 6 7 8 9 10 6 C 0.000000 7 Cl 1.848492 0.000000 8 Cl 1.847118 2.960797 0.000000 9 Cl 2.847256 4.401748 3.241054 0.000000 10 Cl 2.847513 3.241154 4.401057 2.995000 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4692811 0.4202232 0.3762146 Leave Link 202 at Sat Feb 6 19:56:11 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1883.9722957255 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 19:56:11 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:56:12 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:56:12 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. Leave Link 401 at Sat Feb 6 19:56:12 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03029819349 DIIS: error= 1.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03029819349 IErMin= 1 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 7.16D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=4.55D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -4783.03030057256 Delta-E= -0.000002379064 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.03030057256 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 7.16D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.940D-01 0.906D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.939D-01 0.906D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=7.59D-04 DE=-2.38D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 8.74D-01 E= -4783.03029124933 Delta-E= 0.000009323227 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.03030057256 IErMin= 2 ErrMin= 1.07D-04 ErrMax= 6.61D-04 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 6.49D-07 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: 0.825D-02 0.841D+00 0.150D+00 Coeff-En: 0.000D+00 0.892D+00 0.108D+00 Coeff: 0.231D-02 0.878D+00 0.120D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=3.63D-04 DE= 9.32D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 1.00D+00 9.82D-01 3.93D-01 E= -4783.03030048000 Delta-E= -0.000009230671 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -4783.03030057256 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 6.49D-07 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 Coeff-Com: -0.523D-02 0.579D+00 0.317D-01 0.395D+00 Coeff-En: 0.000D+00 0.530D+00 0.000D+00 0.470D+00 Coeff: -0.257D-02 0.554D+00 0.156D-01 0.433D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=2.82D-04 DE=-9.23D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.04D+00 2.35D-01 3.58D-01 E= -4783.03030104585 Delta-E= -0.000000565850 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.03030104585 IErMin= 5 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 6.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.209D+00-0.408D-01 0.273D+00 0.561D+00 Coeff: -0.242D-02 0.209D+00-0.408D-01 0.273D+00 0.561D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=2.94D-05 DE=-5.66D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.05D+00 2.09D-01 5.36D-01 8.63D-01 E= -4783.03030108668 Delta-E= -0.000000040832 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.03030108668 IErMin= 6 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 6.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-05-0.460D-01-0.412D-01 0.621D-01 0.401D+00 0.625D+00 Coeff: -0.340D-05-0.460D-01-0.412D-01 0.621D-01 0.401D+00 0.625D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=1.08D-05 DE=-4.08D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 1.00D+00 1.05D+00 2.10D-01 5.67D-01 1.07D+00 CP: 9.59D-01 E= -4783.03030108960 Delta-E= -0.000000002922 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.03030108960 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.436D-01-0.157D-01 0.365D-02 0.146D+00 0.279D+00 Coeff-Com: 0.631D+00 Coeff: 0.236D-03-0.436D-01-0.157D-01 0.365D-02 0.146D+00 0.279D+00 Coeff: 0.631D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=5.56D-06 DE=-2.92D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.06D+00 2.11D-01 5.70D-01 1.15D+00 CP: 1.10D+00 1.19D+00 E= -4783.03030109013 Delta-E= -0.000000000521 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.03030109013 IErMin= 8 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-04-0.147D-02 0.796D-02-0.187D-01-0.782D-01-0.115D+00 Coeff-Com: 0.309D+00 0.897D+00 Coeff: 0.901D-04-0.147D-02 0.796D-02-0.187D-01-0.782D-01-0.115D+00 Coeff: 0.309D+00 0.897D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=7.05D-06 DE=-5.21D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 9.11D-08 CP: 1.00D+00 1.06D+00 2.12D-01 5.77D-01 1.21D+00 CP: 1.23D+00 1.70D+00 1.38D+00 E= -4783.03030109049 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.03030109049 IErMin= 9 ErrMin= 5.42D-07 ErrMax= 5.42D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04 0.141D-01 0.716D-02-0.621D-02-0.769D-01-0.127D+00 Coeff-Com: -0.957D-01 0.321D+00 0.963D+00 Coeff: -0.410D-04 0.141D-01 0.716D-02-0.621D-02-0.769D-01-0.127D+00 Coeff: -0.957D-01 0.321D+00 0.963D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=5.66D-06 DE=-3.67D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.06D+00 2.12D-01 5.81D-01 1.25D+00 CP: 1.34D+00 2.05D+00 1.97D+00 1.49D+00 E= -4783.03030109064 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.03030109064 IErMin=10 ErrMin= 2.85D-07 ErrMax= 2.85D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.564D-04 0.776D-02 0.118D-02 0.290D-02-0.143D-01-0.272D-01 Coeff-Com: -0.147D+00-0.146D+00 0.464D+00 0.860D+00 Coeff: -0.564D-04 0.776D-02 0.118D-02 0.290D-02-0.143D-01-0.272D-01 Coeff: -0.147D+00-0.146D+00 0.464D+00 0.860D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.61D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.06D+00 2.12D-01 5.83D-01 1.27D+00 CP: 1.40D+00 2.27D+00 2.34D+00 2.01D+00 1.34D+00 E= -4783.03030109069 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.03030109069 IErMin=11 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-06-0.207D-02-0.144D-02 0.234D-02 0.198D-01 0.262D-01 Coeff-Com: -0.373D-02-0.144D+00-0.152D+00 0.210D+00 0.104D+01 Coeff: -0.708D-06-0.207D-02-0.144D-02 0.234D-02 0.198D-01 0.262D-01 Coeff: -0.373D-02-0.144D+00-0.152D+00 0.210D+00 0.104D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=1.91D-06 DE=-4.82D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.06D+00 2.12D-01 5.83D-01 1.28D+00 CP: 1.42D+00 2.37D+00 2.53D+00 2.32D+00 1.85D+00 CP: 1.55D+00 E= -4783.03030109069 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4783.03030109069 IErMin=12 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-05-0.201D-02-0.771D-03 0.548D-03 0.100D-01 0.133D-01 Coeff-Com: 0.235D-01-0.355D-01-0.124D+00-0.559D-01 0.421D+00 0.750D+00 Coeff: 0.880D-05-0.201D-02-0.771D-03 0.548D-03 0.100D-01 0.133D-01 Coeff: 0.235D-01-0.355D-01-0.124D+00-0.559D-01 0.421D+00 0.750D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=4.24D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.70D-09 CP: 1.00D+00 1.06D+00 2.12D-01 5.82D-01 1.28D+00 CP: 1.42D+00 2.38D+00 2.57D+00 2.41D+00 2.00D+00 CP: 1.85D+00 1.16D+00 E= -4783.03030109069 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -4783.03030109069 IErMin=12 ErrMin= 3.35D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-05-0.466D-03 0.261D-06-0.446D-03-0.920D-03-0.123D-02 Coeff-Com: 0.159D-01 0.250D-01-0.241D-01-0.105D+00-0.771D-01 0.428D+00 Coeff-Com: 0.741D+00 Coeff: 0.491D-05-0.466D-03 0.261D-06-0.446D-03-0.920D-03-0.123D-02 Coeff: 0.159D-01 0.250D-01-0.241D-01-0.105D+00-0.771D-01 0.428D+00 Coeff: 0.741D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.23D-07 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.48D-09 CP: 1.00D+00 1.06D+00 2.12D-01 5.83D-01 1.28D+00 CP: 1.42D+00 2.39D+00 2.59D+00 2.45D+00 2.10D+00 CP: 2.04D+00 1.47D+00 1.05D+00 E= -4783.03030109069 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -4783.03030109069 IErMin=14 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-06 0.275D-03 0.176D-03-0.367D-03-0.308D-02-0.373D-02 Coeff-Com: 0.111D-02 0.203D-01 0.233D-01-0.338D-01-0.151D+00 0.325D-02 Coeff-Com: 0.409D+00 0.735D+00 Coeff: 0.729D-06 0.275D-03 0.176D-03-0.367D-03-0.308D-02-0.373D-02 Coeff: 0.111D-02 0.203D-01 0.233D-01-0.338D-01-0.151D+00 0.325D-02 Coeff: 0.409D+00 0.735D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.18D-09 MaxDP=6.76D-08 DE=-3.64D-12 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03030109 A.U. after 14 cycles Convg = 0.5182D-08 -V/T = 2.0036 KE= 4.766048216335D+03 PE=-1.516828688181D+04 EE= 3.735236068659D+03 Leave Link 502 at Sat Feb 6 19:56:50 2010, MaxMem= 33554432 cpu: 37.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:56:50 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:56:50 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:56:58 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92424868D+00 5.85405285D-02 7.95494126D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000005919 0.000043498 -0.000029387 2 17 -0.000018200 -0.000042473 0.000067093 3 17 -0.000045987 -0.000042966 -0.000027678 4 17 -0.000079624 0.000095342 -0.000018983 5 6 -0.000023501 -0.000019230 0.000036431 6 6 0.000360841 0.000013681 -0.000036141 7 17 -0.000227698 -0.000085208 0.000087193 8 17 -0.000016676 0.000044538 -0.000022704 9 17 0.000101473 -0.000018971 -0.000011031 10 17 -0.000056548 0.000011789 -0.000044793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360841 RMS 0.000091196 Leave Link 716 at Sat Feb 6 19:56:58 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 0.000252916 RMS 0.000063022 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 = .63022D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -2.25D-06 DEPred=-1.82D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 6.87D-03 DXNew= 2.3750D+00 2.0599D-02 Trust test= 1.24D+00 RLast= 6.87D-03 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00998 0.03385 0.04580 0.04914 0.05462 Eigenvalues --- 0.05985 0.06404 0.07153 0.09224 0.09553 Eigenvalues --- 0.11210 0.11590 0.12289 0.13690 0.16767 Eigenvalues --- 0.21731 0.23601 0.26721 0.28850 0.29765 Eigenvalues --- 0.32280 0.32616 0.39448 0.474841000.00000 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: 30 29 28 27 26 RFO step: Lambda=-4.28977669D-07. DIIS coeffs: 1.51284 -0.36322 -0.19523 0.03154 0.01408 Iteration 1 RMS(Cart)= 0.00064913 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35539 0.00008 0.00030 0.00066 0.00096 4.35635 R2 4.21551 0.00006 0.00043 -0.00011 0.00032 4.21583 R3 4.21672 -0.00009 -0.00006 -0.00069 -0.00075 4.21597 R4 3.48729 -0.00003 0.00004 -0.00020 -0.00016 3.48713 R5 3.59960 -0.00003 -0.00026 0.00014 -0.00012 3.59948 R6 2.73672 -0.00001 -0.00031 0.00023 -0.00008 2.73664 R7 3.45979 -0.00009 -0.00003 -0.00053 -0.00056 3.45923 R8 3.45960 -0.00007 0.00037 -0.00026 0.00011 3.45971 R9 3.49314 -0.00025 -0.00064 -0.00081 -0.00145 3.49169 R10 3.49055 0.00004 0.00034 0.00028 0.00062 3.49117 A1 1.64243 -0.00003 0.00004 0.00020 0.00024 1.64268 A2 1.64180 0.00011 0.00027 0.00020 0.00047 1.64227 A3 1.78678 -0.00003 -0.00026 -0.00023 -0.00050 1.78628 A4 2.57912 -0.00003 -0.00033 -0.00016 -0.00049 2.57864 A5 1.92300 0.00007 0.00011 0.00058 0.00069 1.92369 A6 1.70704 0.00008 0.00061 0.00016 0.00077 1.70781 A7 1.92555 -0.00009 -0.00049 -0.00012 -0.00061 1.92494 A8 1.70951 -0.00013 -0.00084 -0.00014 -0.00098 1.70853 A9 2.02705 0.00001 0.00004 -0.00001 0.00003 2.02707 A10 2.02584 0.00003 0.00022 0.00009 0.00031 2.02615 A11 2.09573 0.00006 0.00028 0.00028 0.00056 2.09629 A12 2.09616 -0.00005 -0.00014 -0.00048 -0.00062 2.09554 A13 1.91569 -0.00003 -0.00021 0.00006 -0.00016 1.91553 A14 2.13192 0.00004 0.00022 0.00046 0.00068 2.13259 A15 2.13356 0.00001 0.00000 -0.00053 -0.00053 2.13303 A16 2.06114 0.00002 0.00049 0.00006 0.00055 2.06169 A17 2.06188 0.00001 -0.00015 -0.00023 -0.00038 2.06150 A18 1.85848 -0.00005 -0.00041 0.00021 -0.00019 1.85829 D1 -1.14526 0.00005 -0.00045 0.00039 -0.00005 -1.14531 D2 1.14558 0.00004 -0.00050 0.00057 0.00007 1.14565 D3 0.58492 0.00002 -0.00048 0.00068 0.00021 0.58512 D4 2.87576 0.00002 -0.00053 0.00086 0.00033 2.87609 D5 -2.87546 -0.00004 -0.00050 0.00030 -0.00019 -2.87565 D6 -0.58462 -0.00004 -0.00055 0.00048 -0.00007 -0.58469 D7 1.89932 -0.00002 -0.00074 -0.00004 -0.00078 1.89853 D8 -1.89786 -0.00004 -0.00122 0.00030 -0.00093 -1.89878 D9 -2.45236 0.00003 0.00016 0.00052 0.00068 -2.45167 D10 0.03366 0.00002 -0.00032 0.00086 0.00054 0.03420 D11 -0.03525 0.00001 0.00044 -0.00008 0.00036 -0.03489 D12 2.45076 -0.00001 -0.00005 0.00026 0.00022 2.45098 D13 2.37808 -0.00003 -0.00013 -0.00043 -0.00056 2.37752 D14 0.09941 0.00001 0.00013 -0.00058 -0.00045 0.09896 D15 -0.09919 0.00000 0.00008 -0.00023 -0.00014 -0.09933 D16 -2.37786 0.00005 0.00034 -0.00037 -0.00003 -2.37789 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-5.741505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:56:58 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 -1.023975 0.325392 -0.202841 2 17 0 -0.990481 -1.249149 1.480616 3 17 0 -3.101707 -0.171470 -0.845621 4 17 0 1.030398 -0.165564 -0.921073 5 6 0 -1.010203 1.911537 0.740093 6 6 0 -1.036154 2.168100 -0.684931 7 17 0 0.429199 2.995640 -1.447817 8 17 0 -2.530548 2.990625 -1.394368 9 17 0 -2.489504 2.255164 1.762091 10 17 0 0.504633 2.260060 1.707371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305283 0.000000 3 Cl 2.230921 3.321151 0.000000 4 Cl 2.230996 3.320576 4.132798 0.000000 5 C 1.845310 3.246336 3.350790 3.352294 0.000000 6 C 1.904765 4.045895 3.125047 3.126082 1.448168 7 Cl 3.285103 5.348780 4.781268 3.260692 2.834450 8 Cl 3.285265 5.349115 3.259784 4.781828 2.834044 9 Cl 3.119736 3.821847 3.614347 5.044701 1.830544 10 Cl 3.119053 3.821169 5.043391 3.615079 1.830799 6 7 8 9 10 6 C 0.000000 7 Cl 1.847722 0.000000 8 Cl 1.847448 2.960235 0.000000 9 Cl 2.847406 4.401209 3.241268 0.000000 10 Cl 2.847031 3.240676 4.400777 2.994641 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4693036 0.4202079 0.3762740 Leave Link 202 at Sat Feb 6 19:56:58 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1884.0175083431 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 19:56:58 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:56:58 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:56:58 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:56:58 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03030100401 DIIS: error= 7.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03030100401 IErMin= 1 ErrMin= 7.61D-05 ErrMax= 7.61D-05 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.74D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 1.00D+00 E= -4783.03030168976 Delta-E= -0.000000685751 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4783.03030168976 IErMin= 2 ErrMin= 2.89D-05 ErrMax= 2.89D-05 EMaxC= 1.00D-01 BMatC= 7.69D-08 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-01 0.953D+00 Coeff: 0.469D-01 0.953D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.39D-06 MaxDP=2.75D-04 DE=-6.86D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 6.57D-06 CP: 1.00D+00 9.56D-01 E= -4783.03030077247 Delta-E= 0.000000917285 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -4783.03030168976 IErMin= 2 ErrMin= 2.89D-05 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 7.69D-08 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: 0.433D-02 0.836D+00 0.159D+00 Coeff-En: 0.000D+00 0.875D+00 0.125D+00 Coeff: 0.180D-02 0.859D+00 0.139D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=1.56D-04 DE= 9.17D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 1.00D+00 1.02D+00 3.83D-01 E= -4783.03030170145 Delta-E= -0.000000928972 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4783.03030170145 IErMin= 4 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 7.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-02 0.576D+00 0.103D+00 0.327D+00 Coeff: -0.616D-02 0.576D+00 0.103D+00 0.327D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=7.87D-05 DE=-9.29D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 9.02D-07 CP: 1.00D+00 1.06D+00 2.72D-01 4.67D-01 E= -4783.03030177125 Delta-E= -0.000000069809 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4783.03030177125 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.201D+00 0.253D-01 0.156D+00 0.620D+00 Coeff: -0.247D-02 0.201D+00 0.253D-01 0.156D+00 0.620D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.86D-07 MaxDP=9.74D-06 DE=-6.98D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 4.38D-07 CP: 1.00D+00 1.07D+00 2.72D-01 5.35D-01 1.04D+00 E= -4783.03030177345 Delta-E= -0.000000002196 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4783.03030177345 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03-0.193D-01-0.768D-02 0.918D-02 0.410D+00 0.608D+00 Coeff: -0.221D-03-0.193D-01-0.768D-02 0.918D-02 0.410D+00 0.608D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=6.05D-06 DE=-2.20D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.07D+00 2.80D-01 5.78D-01 1.31D+00 CP: 1.08D+00 E= -4783.03030177469 Delta-E= -0.000000001235 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4783.03030177469 IErMin= 7 ErrMin= 9.06D-07 ErrMax= 9.06D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.521D-01-0.633D-02-0.302D-01 0.959D-01 0.258D+00 Coeff-Com: 0.734D+00 Coeff: 0.443D-03-0.521D-01-0.633D-02-0.302D-01 0.959D-01 0.258D+00 Coeff: 0.734D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=5.48D-06 DE=-1.24D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.08D+00 2.87D-01 5.94D-01 1.49D+00 CP: 1.40D+00 1.29D+00 E= -4783.03030177526 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4783.03030177526 IErMin= 8 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.214D-02 0.314D-02-0.982D-02-0.179D+00-0.272D+00 Coeff-Com: 0.375D+00 0.109D+01 Coeff: 0.243D-03-0.214D-02 0.314D-02-0.982D-02-0.179D+00-0.272D+00 Coeff: 0.375D+00 0.109D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=7.44D-06 DE=-5.78D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.08D+00 2.96D-01 6.23D-01 1.70D+00 CP: 1.73D+00 2.07D+00 1.48D+00 E= -4783.03030177565 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 6.39D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4783.03030177565 IErMin= 9 ErrMin= 6.39D-07 ErrMax= 6.39D-07 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-04 0.174D-01-0.106D-03 0.126D-01-0.867D-01-0.144D+00 Coeff-Com: -0.154D+00 0.328D+00 0.103D+01 Coeff: -0.709D-04 0.174D-01-0.106D-03 0.126D-01-0.867D-01-0.144D+00 Coeff: -0.154D+00 0.328D+00 0.103D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=4.53D-06 DE=-3.91D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.08D+00 2.96D-01 6.41D-01 1.81D+00 CP: 1.93D+00 2.50D+00 2.05D+00 1.41D+00 E= -4783.03030177572 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4783.03030177572 IErMin=10 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 3.85D-12 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-04 0.926D-02 0.157D-03 0.739D-02-0.788D-02-0.131D-01 Coeff-Com: -0.153D+00-0.496D-01 0.505D+00 0.702D+00 Coeff: -0.828D-04 0.926D-02 0.157D-03 0.739D-02-0.788D-02-0.131D-01 Coeff: -0.153D+00-0.496D-01 0.505D+00 0.702D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=1.41D-06 DE=-6.91D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.08D+00 2.97D-01 6.44D-01 1.83D+00 CP: 1.99D+00 2.61D+00 2.24D+00 1.66D+00 1.07D+00 E= -4783.03030177576 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4783.03030177576 IErMin=11 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 3.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04-0.663D-03 0.755D-03-0.745D-03 0.218D-01 0.315D-01 Coeff-Com: -0.175D-01-0.115D+00-0.626D-01 0.296D+00 0.846D+00 Coeff: -0.144D-04-0.663D-03 0.755D-03-0.745D-03 0.218D-01 0.315D-01 Coeff: -0.175D-01-0.115D+00-0.626D-01 0.296D+00 0.846D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=6.62D-07 DE=-4.00D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 5.97D-09 CP: 1.00D+00 1.08D+00 2.98D-01 6.43D-01 1.84D+00 CP: 2.01D+00 2.66D+00 2.31D+00 1.80D+00 1.38D+00 CP: 1.27D+00 E= -4783.03030177576 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -4783.03030177576 IErMin=12 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-05-0.179D-02-0.788D-04-0.872D-03 0.883D-02 0.107D-01 Coeff-Com: 0.209D-01-0.317D-01-0.971D-01-0.115D-01 0.256D+00 0.847D+00 Coeff: 0.882D-05-0.179D-02-0.788D-04-0.872D-03 0.883D-02 0.107D-01 Coeff: 0.209D-01-0.317D-01-0.971D-01-0.115D-01 0.256D+00 0.847D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.65D-07 DE= 5.46D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 2.97D-09 CP: 1.00D+00 1.08D+00 2.98D-01 6.43D-01 1.84D+00 CP: 2.01D+00 2.67D+00 2.34D+00 1.85D+00 1.51D+00 CP: 1.53D+00 1.45D+00 E= -4783.03030177578 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4783.03030177578 IErMin=13 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 2.44D-14 BMatP= 2.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-05-0.429D-03-0.289D-03 0.828D-05-0.285D-02-0.499D-02 Coeff-Com: 0.120D-01 0.192D-01-0.179D-01-0.855D-01-0.145D+00 0.331D+00 Coeff-Com: 0.894D+00 Coeff: 0.647D-05-0.429D-03-0.289D-03 0.828D-05-0.285D-02-0.499D-02 Coeff: 0.120D-01 0.192D-01-0.179D-01-0.855D-01-0.145D+00 0.331D+00 Coeff: 0.894D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=1.90D-07 DE=-1.73D-11 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03030178 A.U. after 13 cycles Convg = 0.8473D-08 -V/T = 2.0036 KE= 4.766049152480D+03 PE=-1.516837724732D+04 EE= 3.735280284723D+03 Leave Link 502 at Sat Feb 6 19:57:33 2010, MaxMem= 33554432 cpu: 34.8 (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 19:57:34 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 19:57:34 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 19:57:41 2010, MaxMem= 33554432 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92625564D+00 5.91230310D-02 7.05022824D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000007852 0.000003227 0.000024620 2 17 -0.000016618 0.000003399 -0.000009573 3 17 -0.000015221 -0.000007452 -0.000005634 4 17 -0.000010954 0.000021165 -0.000017383 5 6 0.000106866 0.000003977 0.000052416 6 6 0.000039532 -0.000014810 -0.000040975 7 17 -0.000061483 -0.000007291 0.000021725 8 17 -0.000012049 0.000012663 0.000000411 9 17 0.000016165 -0.000006494 -0.000009207 10 17 -0.000038386 -0.000008384 -0.000016399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106866 RMS 0.000029835 Leave Link 716 at Sat Feb 6 19:57:42 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 0.000059190 RMS 0.000020267 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 = .20267D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 DE= -6.85D-07 DEPred=-5.74D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.58D-03 DXMaxT set to 1.41D+00 Eigenvalues --- 0.01002 0.03530 0.04613 0.05052 0.05319 Eigenvalues --- 0.05999 0.06339 0.07214 0.09312 0.09585 Eigenvalues --- 0.10770 0.11354 0.11680 0.13710 0.16097 Eigenvalues --- 0.21685 0.23456 0.26735 0.28724 0.29721 Eigenvalues --- 0.31926 0.32588 0.40288 0.478941000.00000 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: 31 30 29 28 27 RFO step: Lambda=-4.23172960D-08. DIIS coeffs: 1.14065 -0.12809 0.00335 -0.02571 0.00979 Iteration 1 RMS(Cart)= 0.00031738 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.35635 -0.00001 0.00013 -0.00011 0.00002 4.35637 R2 4.21583 0.00002 0.00007 0.00011 0.00018 4.21601 R3 4.21597 -0.00001 -0.00012 0.00002 -0.00010 4.21588 R4 3.48713 0.00000 -0.00004 0.00007 0.00003 3.48716 R5 3.59948 -0.00001 -0.00004 -0.00011 -0.00015 3.59934 R6 2.73664 0.00003 -0.00001 0.00004 0.00003 2.73667 R7 3.45923 -0.00002 -0.00007 -0.00001 -0.00009 3.45914 R8 3.45971 -0.00005 0.00002 -0.00007 -0.00005 3.45966 R9 3.49169 -0.00006 -0.00021 -0.00017 -0.00038 3.49131 R10 3.49117 0.00001 0.00010 0.00011 0.00021 3.49138 A1 1.64268 -0.00001 0.00005 -0.00015 -0.00010 1.64257 A2 1.64227 0.00003 0.00016 0.00018 0.00034 1.64261 A3 1.78628 -0.00001 -0.00023 0.00010 -0.00013 1.78616 A4 2.57864 0.00001 -0.00022 0.00012 -0.00010 2.57853 A5 1.92369 0.00003 0.00013 0.00011 0.00025 1.92394 A6 1.70781 0.00000 0.00013 -0.00013 0.00001 1.70782 A7 1.92494 -0.00004 -0.00006 -0.00026 -0.00032 1.92462 A8 1.70853 -0.00002 -0.00014 -0.00003 -0.00017 1.70836 A9 2.02707 -0.00003 -0.00001 -0.00007 -0.00008 2.02700 A10 2.02615 0.00004 0.00007 0.00012 0.00019 2.02634 A11 2.09629 -0.00002 0.00007 -0.00015 -0.00008 2.09621 A12 2.09554 0.00003 -0.00007 0.00016 0.00009 2.09564 A13 1.91553 -0.00001 -0.00004 0.00000 -0.00004 1.91549 A14 2.13259 0.00003 0.00009 0.00015 0.00024 2.13283 A15 2.13303 -0.00002 -0.00006 -0.00002 -0.00007 2.13296 A16 2.06169 -0.00002 0.00009 -0.00005 0.00003 2.06173 A17 2.06150 0.00003 -0.00004 -0.00002 -0.00006 2.06143 A18 1.85829 -0.00001 -0.00004 -0.00008 -0.00012 1.85817 D1 -1.14531 0.00000 0.00001 0.00022 0.00023 -1.14509 D2 1.14565 0.00000 0.00002 0.00027 0.00029 1.14594 D3 0.58512 0.00000 0.00001 0.00012 0.00013 0.58525 D4 2.87609 0.00000 0.00002 0.00017 0.00019 2.87628 D5 -2.87565 -0.00001 -0.00005 0.00005 -0.00001 -2.87566 D6 -0.58469 -0.00001 -0.00005 0.00010 0.00005 -0.58463 D7 1.89853 0.00001 -0.00004 0.00065 0.00061 1.89914 D8 -1.89878 0.00001 -0.00009 0.00073 0.00064 -1.89814 D9 -2.45167 0.00001 0.00013 0.00021 0.00034 -2.45134 D10 0.03420 0.00001 0.00008 0.00028 0.00037 0.03456 D11 -0.03489 0.00000 0.00004 0.00026 0.00029 -0.03460 D12 2.45098 0.00000 -0.00001 0.00033 0.00032 2.45130 D13 2.37752 -0.00001 -0.00005 -0.00012 -0.00017 2.37734 D14 0.09896 0.00000 -0.00004 0.00010 0.00006 0.09902 D15 -0.09933 -0.00001 0.00001 -0.00013 -0.00012 -0.09945 D16 -2.37789 0.00001 0.00003 0.00009 0.00012 -2.37777 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-5.831775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3053 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2309 -DE/DX = 0.0 ! ! R3 R(1,4) 2.231 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8453 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9048 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4482 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8305 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8308 -DE/DX = 0.0 ! ! R9 R(6,7) 1.8477 -DE/DX = -0.0001 ! ! R10 R(6,8) 1.8474 -DE/DX = 0.0 ! ! A1 A(2,1,3) 94.1184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 94.0951 -DE/DX = 0.0 ! ! A3 A(2,1,5) 102.3465 -DE/DX = 0.0 ! ! A4 A(2,1,6) 147.745 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2194 -DE/DX = 0.0 ! ! A6 A(3,1,6) 97.8501 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.2909 -DE/DX = 0.0 ! ! A8 A(4,1,6) 97.8916 -DE/DX = 0.0 ! ! A9 A(1,5,9) 116.1428 -DE/DX = 0.0 ! ! A10 A(1,5,10) 116.0898 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.1087 -DE/DX = 0.0 ! ! A12 A(6,5,10) 120.0658 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.7518 -DE/DX = 0.0 ! ! A14 A(1,6,7) 122.1885 -DE/DX = 0.0 ! ! A15 A(1,6,8) 122.2138 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.1263 -DE/DX = 0.0 ! ! A17 A(5,6,8) 118.1151 -DE/DX = 0.0 ! ! A18 A(7,6,8) 106.4723 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) -65.6217 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 65.6411 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 33.5251 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 164.7879 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -164.7629 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -33.5001 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 108.7779 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -108.7923 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -140.4706 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 1.9593 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -1.9991 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 140.4308 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 136.2216 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) 5.67 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) -5.6913 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -136.2428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.221 Angstoms. Leave Link 103 at Sat Feb 6 19:57:42 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 -1.023975 0.325392 -0.202841 2 17 0 -0.990481 -1.249149 1.480616 3 17 0 -3.101707 -0.171470 -0.845621 4 17 0 1.030398 -0.165564 -0.921073 5 6 0 -1.010203 1.911537 0.740093 6 6 0 -1.036154 2.168100 -0.684931 7 17 0 0.429199 2.995640 -1.447817 8 17 0 -2.530548 2.990625 -1.394368 9 17 0 -2.489504 2.255164 1.762091 10 17 0 0.504633 2.260060 1.707371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305283 0.000000 3 Cl 2.230921 3.321151 0.000000 4 Cl 2.230996 3.320576 4.132798 0.000000 5 C 1.845310 3.246336 3.350790 3.352294 0.000000 6 C 1.904765 4.045895 3.125047 3.126082 1.448168 7 Cl 3.285103 5.348780 4.781268 3.260692 2.834450 8 Cl 3.285265 5.349115 3.259784 4.781828 2.834044 9 Cl 3.119736 3.821847 3.614347 5.044701 1.830544 10 Cl 3.119053 3.821169 5.043391 3.615079 1.830799 6 7 8 9 10 6 C 0.000000 7 Cl 1.847722 0.000000 8 Cl 1.847448 2.960235 0.000000 9 Cl 2.847406 4.401209 3.241268 0.000000 10 Cl 2.847031 3.240676 4.400777 2.994641 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4693036 0.4202079 0.3762740 Leave Link 202 at Sat Feb 6 19:57:42 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 -- -298.04884-100.74287-100.74282-100.72904-100.72892 Alpha occ. eigenvalues -- -100.66042-100.66029-100.63411 -35.68873 -31.04389 Alpha occ. eigenvalues -- -31.04039 -31.02896 -10.19022 -10.17182 -9.30978 Alpha occ. eigenvalues -- -9.30964 -9.29619 -9.29577 -9.22655 -9.22608 Alpha occ. eigenvalues -- -9.19916 -7.08374 -7.08364 -7.07074 -7.07056 Alpha occ. eigenvalues -- -7.07041 -7.07026 -7.07021 -7.07016 -7.05724 Alpha occ. eigenvalues -- -7.05709 -7.05701 -7.05679 -6.99658 -6.99653 Alpha occ. eigenvalues -- -6.98975 -6.98953 -6.98807 -6.98785 -6.96893 Alpha occ. eigenvalues -- -6.96280 -6.96151 -4.02616 -2.59880 -2.59637 Alpha occ. eigenvalues -- -2.57129 -0.83929 -0.77531 -0.73969 -0.71503 Alpha occ. eigenvalues -- -0.66003 -0.65054 -0.64717 -0.61847 -0.46059 Alpha occ. eigenvalues -- -0.39756 -0.39312 -0.35446 -0.31625 -0.29292 Alpha occ. eigenvalues -- -0.26742 -0.25938 -0.24886 -0.24501 -0.23872 Alpha occ. eigenvalues -- -0.23245 -0.22716 -0.22477 -0.22110 -0.21259 Alpha occ. eigenvalues -- -0.21050 -0.19353 -0.18993 -0.17756 -0.17546 Alpha occ. eigenvalues -- -0.15645 -0.15436 -0.14412 -0.13928 -0.12972 Alpha virt. eigenvalues -- -0.05098 0.01158 0.04492 0.06810 0.10817 Alpha virt. eigenvalues -- 0.16685 0.19578 0.20568 0.20824 0.21416 Alpha virt. eigenvalues -- 0.27393 0.33845 0.36240 0.37091 0.40991 Alpha virt. eigenvalues -- 0.58697 0.58896 0.59249 0.61060 0.61846 Alpha virt. eigenvalues -- 0.64911 0.65885 0.66147 0.66948 0.68960 Alpha virt. eigenvalues -- 0.70758 0.71706 0.72870 0.76399 0.77699 Alpha virt. eigenvalues -- 0.81227 0.82194 0.83218 0.84211 0.85125 Alpha virt. eigenvalues -- 0.88339 0.88443 0.91250 0.91304 0.93178 Alpha virt. eigenvalues -- 0.93641 0.96164 0.97996 0.98637 1.01153 Alpha virt. eigenvalues -- 1.04171 1.07864 1.10227 1.27050 1.83263 Alpha virt. eigenvalues -- 1.92312 1.98288 3.15259 3.20087 3.20213 Alpha virt. eigenvalues -- 3.31130 3.33848 23.64246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.142842 0.246769 0.182885 0.183012 -0.180296 -0.104618 2 Cl 0.246769 17.232161 -0.037675 -0.037724 -0.015233 -0.001875 3 Cl 0.182885 -0.037675 17.228718 -0.004584 -0.014178 -0.011860 4 Cl 0.183012 -0.037724 -0.004584 17.228637 -0.014158 -0.011814 5 C -0.180296 -0.015233 -0.014178 -0.014158 6.980070 -0.283129 6 C -0.104618 -0.001875 -0.011860 -0.011814 -0.283129 6.789794 7 Cl -0.055039 0.000001 0.000582 -0.014927 -0.052658 0.147886 8 Cl -0.055036 0.000001 -0.014973 0.000579 -0.052726 0.147796 9 Cl -0.069946 -0.002999 -0.000624 -0.000037 0.141966 -0.045493 10 Cl -0.069878 -0.003008 -0.000036 -0.000640 0.141926 -0.045551 7 8 9 10 1 Ni -0.055039 -0.055036 -0.069946 -0.069878 2 Cl 0.000001 0.000001 -0.002999 -0.003008 3 Cl 0.000582 -0.014973 -0.000624 -0.000036 4 Cl -0.014927 0.000579 -0.000037 -0.000640 5 C -0.052658 -0.052726 0.141966 0.141926 6 C 0.147886 0.147796 -0.045493 -0.045551 7 Cl 16.953069 -0.081164 0.001599 0.002920 8 Cl -0.081164 16.953031 0.002954 0.001604 9 Cl 0.001599 0.002954 16.897586 -0.072518 10 Cl 0.002920 0.001604 -0.072518 16.897929 Mulliken atomic charges: 1 1 Ni 0.779305 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097731 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.779305 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097731 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 4807.5749 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8961 Y= 0.1503 Z= 0.0179 Tot= 4.8984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.9511 YY= -132.4921 ZZ= -128.9160 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8313 YY= 1.6276 ZZ= 5.2037 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 422.4664 YYY= -452.0635 ZZZ= -7.0872 XYY= 135.4156 XXY= -142.1175 XXZ= 12.1516 XZZ= 131.1356 YZZ= -145.1925 YYZ= 0.9057 XYZ= -6.1107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2398.0051 YYYY= -2839.6963 ZZZZ= -1266.7393 XXXY= 438.0069 XXXZ= -34.4989 YYYX= 464.6108 YYYZ= 121.4049 ZZZX= 8.9086 ZZZY= 108.5484 XXYY= -844.6614 XXZZ= -588.9004 YYZZ= -689.8141 XXYZ= 43.4383 YYXZ= -0.6904 ZZXY= 149.1383 N-N= 1.884017508343D+03 E-N=-1.516837724177D+04 KE= 4.766049152480D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:57:42 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-2\FOpt\RB3LYP\3-21G\C2Cl7Ni1(1-)\CSY07\06-Feb-2010\0 \\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Initi al opt and freq check\\-1,1\Ni,-1.0239746171,0.3253921355,-0.202841241 2\Cl,-0.9904812889,-1.2491492748,1.4806162035\Cl,-3.1017067851,-0.1714 702953,-0.8456206191\Cl,1.030398457,-0.165564275,-0.9210731183\C,-1.01 02030313,1.9115367146,0.7400929012\C,-1.0361535508,2.1680996574,-0.684 9305406\Cl,0.4291994378,2.9956395345,-1.4478172969\Cl,-2.5305484757,2. 9906252906,-1.3943678047\Cl,-2.4895042804,2.2551642405,1.7620906563\Cl ,0.5046332146,2.260059622,1.7073708099\\Version=EM64L-GDVRevH.01\HF=-4 783.0303018\RMSD=8.473e-09\RMSF=2.983e-05\Dipole=-0.0046593,2.2596316, 0.0124199\Quadrupole=-5.078937,1.2100876,3.8688493,-0.0373119,0.075125 2,4.424439\PG=C01 [X(C2Cl7Ni1)]\\@ The archive entry for this job was punched. SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Leave Link 9999 at Sat Feb 6 19:57:42 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 28 minutes 38.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:57:42 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 19:57:42 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/9.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0239746171,0.3253921355,-0.2028412412 Cl,0,-0.9904812889,-1.2491492748,1.4806162035 Cl,0,-3.1017067851,-0.1714702953,-0.8456206191 Cl,0,1.030398457,-0.165564275,-0.9210731183 C,0,-1.0102030313,1.9115367146,0.7400929012 C,0,-1.0361535508,2.1680996574,-0.6849305406 Cl,0,0.4291994378,2.9956395345,-1.4478172969 Cl,0,-2.5305484757,2.9906252906,-1.3943678047 Cl,0,-2.4895042804,2.2551642405,1.7620906563 Cl,0,0.5046332146,2.260059622,1.7073708099 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 35 35 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 34.9688527 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 3 3 3 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -14.2400000 -14.2400000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 -8.1650000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:57:42 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) 2.3053 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2309 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.231 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8453 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9048 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4482 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.8305 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8308 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.8477 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.8474 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 94.1184 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 94.0951 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 102.3465 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 147.745 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2194 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 97.8501 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 110.2909 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 97.8916 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 116.1428 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 116.0898 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 120.1087 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 120.0658 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.7518 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 122.1885 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 122.2138 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.1263 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 118.1151 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 106.4723 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) -65.6217 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 65.6411 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 33.5251 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 164.7879 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -164.7629 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -33.5001 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 108.7779 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -108.7923 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -140.4706 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 1.9593 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) -1.9991 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 140.4308 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 136.2216 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) 5.67 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) -5.6913 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -136.2428 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 19:57:42 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 -1.023975 0.325392 -0.202841 2 17 0 -0.990481 -1.249149 1.480616 3 17 0 -3.101707 -0.171470 -0.845621 4 17 0 1.030398 -0.165564 -0.921073 5 6 0 -1.010203 1.911537 0.740093 6 6 0 -1.036154 2.168100 -0.684931 7 17 0 0.429199 2.995640 -1.447817 8 17 0 -2.530548 2.990625 -1.394368 9 17 0 -2.489504 2.255164 1.762091 10 17 0 0.504633 2.260060 1.707371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305283 0.000000 3 Cl 2.230921 3.321151 0.000000 4 Cl 2.230996 3.320576 4.132798 0.000000 5 C 1.845310 3.246336 3.350790 3.352294 0.000000 6 C 1.904765 4.045895 3.125047 3.126082 1.448168 7 Cl 3.285103 5.348780 4.781268 3.260692 2.834450 8 Cl 3.285265 5.349115 3.259784 4.781828 2.834044 9 Cl 3.119736 3.821847 3.614347 5.044701 1.830544 10 Cl 3.119053 3.821169 5.043391 3.615079 1.830799 6 7 8 9 10 6 C 0.000000 7 Cl 1.847722 0.000000 8 Cl 1.847448 2.960235 0.000000 9 Cl 2.847406 4.401209 3.241268 0.000000 10 Cl 2.847031 3.240676 4.400777 2.994641 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4693036 0.4202079 0.3762740 Leave Link 202 at Sat Feb 6 19:57:42 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1884.0175083431 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 19:57:42 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:57:43 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 19:57:43 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/9.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 19:57:43 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03030177576 DIIS: error= 1.96D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03030177576 IErMin= 1 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 2.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.45D-07 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03030178 A.U. after 1 cycles Convg = 0.6746D-08 -V/T = 2.0036 KE= 4.766049162401D+03 PE=-1.516837725169D+04 EE= 3.735280279173D+03 Leave Link 502 at Sat Feb 6 19:57:46 2010, MaxMem= 33554432 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 138 NOA= 80 NOB= 80 NVA= 58 NVB= 58 **** Warning!!: The largest alpha MO coefficient is 0.11227349D+02 **** Warning!!: The smallest alpha delta epsilon is 0.78741186D-01 Leave Link 801 at Sat Feb 6 19:57:46 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 19:57:46 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 19:57:46 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 19:58:32 2010, MaxMem= 33554432 cpu: 46.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 82 DoRegI=F DoRafI=T ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.41D-14 3.03D-09 XBig12= 3.11D+02 8.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.41D-14 3.03D-09 XBig12= 1.90D+02 4.11D+00. 30 vectors produced by pass 2 Test12= 1.41D-14 3.03D-09 XBig12= 4.25D+00 4.23D-01. 30 vectors produced by pass 3 Test12= 1.41D-14 3.03D-09 XBig12= 4.67D-02 4.23D-02. 30 vectors produced by pass 4 Test12= 1.41D-14 3.03D-09 XBig12= 1.95D-04 2.54D-03. 30 vectors produced by pass 5 Test12= 1.41D-14 3.03D-09 XBig12= 5.41D-07 1.51D-04. 23 vectors produced by pass 6 Test12= 1.41D-14 3.03D-09 XBig12= 1.15D-09 6.63D-06. 5 vectors produced by pass 7 Test12= 1.41D-14 3.03D-09 XBig12= 1.66D-12 2.95D-07. 3 vectors produced by pass 8 Test12= 1.41D-14 3.03D-09 XBig12= 2.87D-15 1.50D-08. Inverted reduced A of dimension 211 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.85 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 19:59:58 2010, MaxMem= 33554432 cpu: 85.2 (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 -- -298.04884-100.74287-100.74282-100.72904-100.72892 Alpha occ. eigenvalues -- -100.66042-100.66029-100.63411 -35.68873 -31.04389 Alpha occ. eigenvalues -- -31.04039 -31.02896 -10.19022 -10.17182 -9.30978 Alpha occ. eigenvalues -- -9.30964 -9.29619 -9.29577 -9.22655 -9.22608 Alpha occ. eigenvalues -- -9.19916 -7.08374 -7.08364 -7.07074 -7.07056 Alpha occ. eigenvalues -- -7.07041 -7.07026 -7.07021 -7.07016 -7.05724 Alpha occ. eigenvalues -- -7.05709 -7.05701 -7.05679 -6.99658 -6.99653 Alpha occ. eigenvalues -- -6.98975 -6.98953 -6.98807 -6.98785 -6.96893 Alpha occ. eigenvalues -- -6.96280 -6.96151 -4.02616 -2.59880 -2.59637 Alpha occ. eigenvalues -- -2.57129 -0.83929 -0.77531 -0.73969 -0.71503 Alpha occ. eigenvalues -- -0.66003 -0.65054 -0.64717 -0.61847 -0.46059 Alpha occ. eigenvalues -- -0.39756 -0.39312 -0.35446 -0.31625 -0.29292 Alpha occ. eigenvalues -- -0.26742 -0.25938 -0.24886 -0.24501 -0.23872 Alpha occ. eigenvalues -- -0.23245 -0.22716 -0.22477 -0.22110 -0.21259 Alpha occ. eigenvalues -- -0.21050 -0.19353 -0.18993 -0.17756 -0.17546 Alpha occ. eigenvalues -- -0.15645 -0.15436 -0.14412 -0.13928 -0.12972 Alpha virt. eigenvalues -- -0.05098 0.01158 0.04492 0.06810 0.10817 Alpha virt. eigenvalues -- 0.16685 0.19578 0.20568 0.20824 0.21416 Alpha virt. eigenvalues -- 0.27393 0.33845 0.36240 0.37091 0.40991 Alpha virt. eigenvalues -- 0.58697 0.58896 0.59249 0.61060 0.61846 Alpha virt. eigenvalues -- 0.64911 0.65885 0.66147 0.66948 0.68960 Alpha virt. eigenvalues -- 0.70758 0.71706 0.72870 0.76399 0.77699 Alpha virt. eigenvalues -- 0.81227 0.82194 0.83218 0.84211 0.85125 Alpha virt. eigenvalues -- 0.88339 0.88443 0.91250 0.91304 0.93178 Alpha virt. eigenvalues -- 0.93641 0.96164 0.97996 0.98637 1.01153 Alpha virt. eigenvalues -- 1.04171 1.07864 1.10227 1.27050 1.83263 Alpha virt. eigenvalues -- 1.92312 1.98288 3.15259 3.20087 3.20213 Alpha virt. eigenvalues -- 3.31130 3.33848 23.64246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.142843 0.246769 0.182885 0.183012 -0.180296 -0.104618 2 Cl 0.246769 17.232161 -0.037675 -0.037724 -0.015233 -0.001875 3 Cl 0.182885 -0.037675 17.228718 -0.004584 -0.014178 -0.011860 4 Cl 0.183012 -0.037724 -0.004584 17.228637 -0.014158 -0.011814 5 C -0.180296 -0.015233 -0.014178 -0.014158 6.980069 -0.283129 6 C -0.104618 -0.001875 -0.011860 -0.011814 -0.283129 6.789794 7 Cl -0.055039 0.000001 0.000582 -0.014927 -0.052658 0.147886 8 Cl -0.055036 0.000001 -0.014973 0.000579 -0.052726 0.147796 9 Cl -0.069946 -0.002999 -0.000624 -0.000037 0.141966 -0.045493 10 Cl -0.069878 -0.003008 -0.000036 -0.000640 0.141926 -0.045551 7 8 9 10 1 Ni -0.055039 -0.055036 -0.069946 -0.069878 2 Cl 0.000001 0.000001 -0.002999 -0.003008 3 Cl 0.000582 -0.014973 -0.000624 -0.000036 4 Cl -0.014927 0.000579 -0.000037 -0.000640 5 C -0.052658 -0.052726 0.141966 0.141926 6 C 0.147886 0.147796 -0.045493 -0.045551 7 Cl 16.953068 -0.081164 0.001599 0.002920 8 Cl -0.081164 16.953031 0.002954 0.001604 9 Cl 0.001599 0.002954 16.897585 -0.072518 10 Cl 0.002920 0.001604 -0.072518 16.897929 Mulliken atomic charges: 1 1 Ni 0.779303 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097732 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.779303 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097732 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.456188 2 Cl -0.536300 3 Cl -0.439315 4 Cl -0.439604 5 C 0.847532 6 C 0.557407 7 Cl -0.351483 8 Cl -0.351372 9 Cl -0.371461 10 Cl -0.371592 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.456188 2 Cl -0.536300 3 Cl -0.439315 4 Cl -0.439604 5 C 0.847532 6 C 0.557407 7 Cl -0.351483 8 Cl -0.351372 9 Cl -0.371461 10 Cl -0.371592 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 4807.5749 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8961 Y= 0.1503 Z= 0.0179 Tot= 4.8984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.9510 YY= -132.4921 ZZ= -128.9160 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8313 YY= 1.6276 ZZ= 5.2037 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 422.4664 YYY= -452.0634 ZZZ= -7.0872 XYY= 135.4156 XXY= -142.1175 XXZ= 12.1516 XZZ= 131.1356 YZZ= -145.1925 YYZ= 0.9057 XYZ= -6.1107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2398.0050 YYYY= -2839.6961 ZZZZ= -1266.7392 XXXY= 438.0069 XXXZ= -34.4989 YYYX= 464.6108 YYYZ= 121.4049 ZZZX= 8.9085 ZZZY= 108.5484 XXYY= -844.6613 XXZZ= -588.9004 YYZZ= -689.8141 XXYZ= 43.4383 YYXZ= -0.6905 ZZXY= 149.1383 N-N= 1.884017508343D+03 E-N=-1.516837728104D+04 KE= 4.766049162401D+03 Exact polarizability: 146.977 -0.217 130.214 -0.507 -12.255 118.368 Approx polarizability: 274.220 -0.397 205.132 -1.471 -24.662 191.869 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:59:58 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 19:59:58 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 19:59:58 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 20:01:16 2010, MaxMem= 33554432 cpu: 77.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92625650D+00 5.91245276D-02 7.05157179D-03 Polarizability= 1.46977257D+02-2.16684999D-01 1.30213521D+02 -5.06898080D-01-1.22549868D+01 1.18367778D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.6565 -3.1291 -0.0074 -0.0072 -0.0042 3.8218 Low frequencies --- 41.0146 84.4327 102.9578 Diagonal vibrational polarizability: 23.2800652 21.3107114 17.6718407 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 -- 40.9874 84.4269 102.9577 Red. masses -- 34.2889 34.9987 34.9546 Frc consts -- 0.0339 0.1470 0.2183 IR Inten -- 0.3147 0.2275 0.0002 Atom AN X Y Z X Y Z X Y Z 1 28 0.05 0.00 0.00 0.00 0.01 -0.09 0.01 0.00 0.00 2 17 0.32 0.00 0.00 0.01 0.59 0.47 -0.21 0.00 0.00 3 17 -0.10 0.07 0.46 0.12 -0.19 -0.32 0.08 -0.18 -0.05 4 17 -0.12 -0.07 -0.46 -0.13 -0.19 -0.31 0.08 0.18 0.05 5 6 -0.17 0.00 0.00 0.00 -0.07 0.03 -0.03 0.00 0.00 6 6 0.06 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 7 17 0.16 0.09 0.27 0.01 0.08 0.12 -0.13 0.32 0.11 8 17 0.15 -0.09 -0.28 -0.01 0.08 0.12 -0.13 -0.32 -0.11 9 17 -0.23 0.15 -0.15 -0.01 -0.18 0.03 0.15 0.53 0.04 10 17 -0.22 -0.15 0.16 0.02 -0.18 0.02 0.15 -0.53 -0.05 4 5 6 A A A Frequencies -- 123.1733 130.5778 142.4764 Red. masses -- 35.5360 34.1543 36.0187 Frc consts -- 0.3177 0.3431 0.4308 IR Inten -- 0.1921 2.8729 1.0281 Atom AN X Y Z X Y Z X Y Z 1 28 -0.17 0.00 0.00 0.00 -0.04 -0.16 0.27 0.00 0.00 2 17 0.53 0.00 -0.01 0.00 0.26 0.12 -0.03 0.00 0.00 3 17 -0.07 -0.23 -0.17 -0.22 0.24 0.34 0.26 0.38 0.04 4 17 -0.07 0.23 0.17 0.23 0.24 0.33 0.26 -0.37 -0.05 5 6 -0.05 0.00 0.00 0.00 -0.14 -0.15 -0.14 0.00 0.00 6 6 -0.04 0.00 0.00 0.00 -0.01 -0.15 -0.09 0.00 0.00 7 17 0.04 -0.33 -0.18 -0.02 0.09 -0.10 -0.24 -0.07 -0.28 8 17 0.04 0.32 0.18 0.02 0.09 -0.10 -0.23 0.07 0.29 9 17 -0.09 0.30 -0.13 -0.01 -0.40 -0.11 -0.20 0.19 -0.13 10 17 -0.08 -0.30 0.13 0.01 -0.40 -0.11 -0.19 -0.20 0.13 7 8 9 A A A Frequencies -- 155.5588 160.2166 189.7051 Red. masses -- 34.8261 34.5621 35.0942 Frc consts -- 0.4965 0.5227 0.7441 IR Inten -- 0.1258 0.0461 0.3102 Atom AN X Y Z X Y Z X Y Z 1 28 -0.09 0.00 0.01 0.00 -0.03 0.13 0.00 0.33 -0.08 2 17 0.50 0.00 0.00 -0.01 0.01 0.18 0.00 0.25 -0.35 3 17 -0.11 0.40 -0.31 0.02 0.45 -0.25 0.06 -0.18 0.10 4 17 -0.09 -0.37 0.30 -0.03 0.48 -0.27 -0.06 -0.18 0.11 5 6 -0.08 0.00 0.00 0.01 -0.04 0.11 0.00 0.22 0.10 6 6 -0.09 -0.01 0.00 0.01 -0.13 0.07 0.00 0.22 0.07 7 17 -0.09 0.17 0.20 -0.02 -0.35 -0.14 0.04 -0.16 -0.26 8 17 -0.09 -0.19 -0.21 0.03 -0.34 -0.14 -0.05 -0.16 -0.26 9 17 0.05 0.02 0.18 0.02 -0.07 0.16 0.06 -0.14 0.36 10 17 0.04 -0.02 -0.17 -0.02 -0.07 0.17 -0.04 -0.14 0.36 10 11 12 A A A Frequencies -- 201.7557 202.9460 240.8742 Red. masses -- 30.2695 36.3676 35.3635 Frc consts -- 0.7260 0.8825 1.2089 IR Inten -- 2.2768 2.8021 2.3937 Atom AN X Y Z X Y Z X Y Z 1 28 0.08 0.00 0.00 0.01 0.11 0.35 0.00 -0.25 -0.15 2 17 -0.07 0.00 0.00 0.00 -0.31 0.19 0.00 -0.12 0.20 3 17 0.19 -0.05 0.04 0.26 -0.03 -0.04 -0.15 -0.05 -0.05 4 17 0.19 0.05 -0.05 -0.26 -0.03 -0.03 0.15 -0.05 -0.05 5 6 -0.36 0.00 0.01 0.00 0.18 -0.01 0.00 -0.18 -0.07 6 6 -0.28 0.00 0.01 0.00 0.20 0.00 0.00 -0.14 -0.11 7 17 -0.01 -0.31 0.24 -0.13 0.27 -0.29 -0.20 0.25 -0.22 8 17 -0.02 0.31 -0.23 0.12 0.28 -0.30 0.19 0.25 -0.23 9 17 -0.09 0.07 0.43 -0.13 -0.24 -0.04 0.31 0.12 0.33 10 17 -0.10 -0.07 -0.42 0.13 -0.24 -0.06 -0.30 0.12 0.34 13 14 15 A A A Frequencies -- 287.4427 305.2272 320.1914 Red. masses -- 32.4686 31.4891 32.2687 Frc consts -- 1.5806 1.7284 1.9492 IR Inten -- 0.0422 4.9407 14.8512 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 0.00 0.00 0.03 -0.15 0.00 -0.20 -0.01 2 17 0.01 0.00 0.00 0.00 -0.18 0.18 -0.01 0.29 -0.30 3 17 -0.04 -0.02 -0.02 0.34 0.09 0.10 0.42 0.09 0.13 4 17 -0.04 0.02 0.02 -0.34 0.08 0.11 -0.41 0.09 0.15 5 6 -0.21 0.00 0.00 -0.01 0.04 -0.30 0.00 -0.26 0.04 6 6 0.25 0.00 0.00 -0.01 0.08 -0.28 0.00 -0.30 0.04 7 17 0.31 0.25 -0.33 0.35 0.00 0.03 -0.32 0.00 0.04 8 17 0.32 -0.25 0.32 -0.35 0.00 0.05 0.32 0.00 0.03 9 17 -0.27 0.04 0.33 0.33 -0.04 -0.02 0.05 0.03 -0.03 10 17 -0.28 -0.04 -0.32 -0.33 -0.04 -0.01 -0.05 0.03 -0.03 16 17 18 A A A Frequencies -- 345.4382 381.1318 418.8505 Red. masses -- 39.5865 37.8704 45.5737 Frc consts -- 2.7832 3.2412 4.7107 IR Inten -- 31.5159 26.5574 38.8687 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.19 0.52 0.00 0.38 0.06 0.68 0.00 -0.01 2 17 -0.01 0.33 -0.37 0.00 -0.11 0.09 -0.03 0.00 0.00 3 17 -0.14 -0.03 -0.09 -0.10 -0.05 -0.03 -0.47 -0.10 -0.14 4 17 0.14 -0.02 -0.10 0.10 -0.05 -0.04 -0.47 0.10 0.16 5 6 0.00 0.05 -0.23 0.00 0.11 -0.07 -0.06 0.00 0.00 6 6 0.00 -0.06 -0.22 0.00 0.00 0.03 -0.03 0.00 0.00 7 17 0.20 0.09 -0.02 -0.37 -0.14 0.16 -0.04 -0.06 0.02 8 17 -0.20 0.09 -0.01 0.37 -0.14 0.14 -0.05 0.06 -0.02 9 17 0.29 -0.07 -0.07 0.41 -0.09 -0.21 -0.02 0.03 0.03 10 17 -0.29 -0.07 -0.06 -0.41 -0.09 -0.19 -0.02 -0.03 -0.03 19 20 21 A A A Frequencies -- 576.5677 613.0716 712.9369 Red. masses -- 13.5531 14.1145 13.7013 Frc consts -- 2.6545 3.1256 4.1031 IR Inten -- 15.6531 50.1788 168.0027 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.12 -0.03 0.00 -0.15 -0.02 -0.01 0.00 0.00 2 17 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 17 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.28 -0.01 0.71 -0.43 0.69 0.01 0.00 6 6 0.01 0.66 0.65 0.00 0.43 -0.21 0.67 -0.01 -0.01 7 17 0.02 -0.02 -0.05 -0.10 -0.06 0.08 -0.10 -0.05 0.06 8 17 -0.02 -0.02 -0.05 0.10 -0.06 0.07 -0.11 0.05 -0.05 9 17 0.09 0.00 -0.09 -0.04 -0.02 0.05 -0.12 0.02 0.08 10 17 -0.09 0.00 -0.08 0.04 -0.02 0.05 -0.12 -0.03 -0.08 22 23 24 A A A Frequencies -- 720.9635 795.9534 1216.4048 Red. masses -- 12.6606 12.5088 12.1196 Frc consts -- 3.8773 4.6692 10.5656 IR Inten -- 144.2264 0.4748 37.7546 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 -0.04 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.68 0.43 0.68 0.00 -0.01 0.01 0.01 0.70 6 6 -0.01 -0.51 0.26 -0.72 0.00 0.01 -0.01 0.29 -0.65 7 17 0.04 0.04 -0.03 0.06 0.03 -0.01 -0.02 -0.01 0.01 8 17 -0.04 0.04 -0.02 0.06 -0.03 0.01 0.02 -0.01 0.01 9 17 0.05 -0.03 -0.05 -0.07 0.02 0.02 0.02 -0.01 -0.02 10 17 -0.05 -0.03 -0.04 -0.07 -0.02 -0.02 -0.02 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 326.71732 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3845.573024294.876444796.34904 X -0.00855 0.99981 0.01725 Y 0.94304 0.00233 0.33267 Z -0.33257 -0.01911 0.94289 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02252 0.02017 0.01806 Rotational constants (GHZ): 0.46930 0.42021 0.37627 Zero-point vibrational energy 50660.9 (Joules/Mol) 12.10824 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.97 121.47 148.13 177.22 187.87 (Kelvin) 204.99 223.81 230.52 272.94 290.28 291.99 346.56 413.57 439.15 460.68 497.01 548.36 602.63 829.55 882.07 1025.76 1037.30 1145.20 1750.13 Zero-point correction= 0.019296 (Hartree/Particle) Thermal correction to Energy= 0.032816 Thermal correction to Enthalpy= 0.033761 Thermal correction to Gibbs Free Energy= -0.023057 Sum of electronic and zero-point Energies= -4783.011006 Sum of electronic and thermal Energies= -4782.997485 Sum of electronic and thermal Enthalpies= -4782.996541 Sum of electronic and thermal Free Energies= -4783.053359 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.593 42.757 119.583 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.247 Rotational 0.889 2.981 32.738 Vibrational 18.815 36.795 43.598 Vibration 1 0.594 1.981 5.211 Vibration 2 0.601 1.960 3.785 Vibration 3 0.605 1.947 3.398 Vibration 4 0.610 1.930 3.050 Vibration 5 0.612 1.923 2.938 Vibration 6 0.616 1.911 2.770 Vibration 7 0.620 1.896 2.603 Vibration 8 0.622 1.891 2.547 Vibration 9 0.633 1.854 2.231 Vibration 10 0.639 1.837 2.117 Vibration 11 0.639 1.836 2.106 Vibration 12 0.658 1.778 1.796 Vibration 13 0.685 1.697 1.489 Vibration 14 0.696 1.664 1.388 Vibration 15 0.706 1.635 1.309 Vibration 16 0.724 1.585 1.187 Vibration 17 0.751 1.510 1.035 Vibration 18 0.782 1.429 0.896 Vibration 19 0.933 1.082 0.492 Vibration 20 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.403200D+11 10.605520 24.420113 Total V=0 0.302629D+20 19.480910 44.856453 Vib (Bot) 0.545192D-04 -4.263451 -9.816958 Vib (Bot) 1 0.504758D+01 0.703083 1.618909 Vib (Bot) 2 0.243760D+01 0.386962 0.891012 Vib (Bot) 3 0.199216D+01 0.299325 0.689222 Vib (Bot) 4 0.165787D+01 0.219551 0.505535 Vib (Bot) 5 0.156103D+01 0.193411 0.445346 Vib (Bot) 6 0.142619D+01 0.154178 0.355008 Vib (Bot) 7 0.130136D+01 0.114398 0.263410 Vib (Bot) 8 0.126174D+01 0.100971 0.232494 Vib (Bot) 9 0.105512D+01 0.023302 0.053655 Vib (Bot) 10 0.987635D+00 -0.005404 -0.012442 Vib (Bot) 11 0.981391D+00 -0.008158 -0.018785 Vib (Bot) 12 0.813714D+00 -0.089528 -0.206147 Vib (Bot) 13 0.666216D+00 -0.176385 -0.406141 Vib (Bot) 14 0.621221D+00 -0.206754 -0.476068 Vib (Bot) 15 0.587027D+00 -0.231342 -0.532685 Vib (Bot) 16 0.535677D+00 -0.271097 -0.624224 Vib (Bot) 17 0.474016D+00 -0.324207 -0.746515 Vib (Bot) 18 0.419585D+00 -0.377180 -0.868488 Vib (Bot) 19 0.265200D+00 -0.576427 -1.327272 Vib (Bot) 20 0.240280D+00 -0.619282 -1.425950 Vib (V=0) 0.409203D+05 4.611939 10.619382 Vib (V=0) 1 0.557229D+01 0.746033 1.717805 Vib (V=0) 2 0.298835D+01 0.475431 1.094721 Vib (V=0) 3 0.255395D+01 0.407213 0.937642 Vib (V=0) 4 0.223163D+01 0.348622 0.802732 Vib (V=0) 5 0.213915D+01 0.330241 0.760409 Vib (V=0) 6 0.201130D+01 0.303477 0.698781 Vib (V=0) 7 0.189411D+01 0.277405 0.638749 Vib (V=0) 8 0.185720D+01 0.268859 0.619070 Vib (V=0) 9 0.166760D+01 0.222091 0.511383 Vib (V=0) 10 0.160699D+01 0.206013 0.474362 Vib (V=0) 11 0.160142D+01 0.204505 0.470891 Vib (V=0) 12 0.145505D+01 0.162879 0.375044 Vib (V=0) 13 0.133297D+01 0.124821 0.287412 Vib (V=0) 14 0.129744D+01 0.113088 0.260396 Vib (V=0) 15 0.127110D+01 0.104181 0.239885 Vib (V=0) 16 0.123277D+01 0.090882 0.209263 Vib (V=0) 17 0.118898D+01 0.075174 0.173094 Vib (V=0) 18 0.115273D+01 0.061726 0.142130 Vib (V=0) 19 0.106598D+01 0.027748 0.063893 Vib (V=0) 20 0.105474D+01 0.023145 0.053293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.232120D+09 8.365713 19.262767 Rotational 0.318609D+07 6.503258 14.974304 Initial opt and freq check IR Spectrum 1 2 7 77 6 5 4 3 3 3 32 2 22 1 11 111 1 1 9 21 1 7 1 8 4 2 08 4 00 9 65 432 0 8 4 6 6 13 3 7 9 1 5 0 57 1 32 0 06 213 3 4 1 X X XX X X X X X X X X XX X X XXX X X X XX X X X X X X X XX X X X X X XX X X X XX X X XX X XX XX XX XX XX XX XX XX XX XX XX X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000007833 0.000003193 0.000024609 2 17 -0.000016614 0.000003396 -0.000009573 3 17 -0.000015249 -0.000007465 -0.000005638 4 17 -0.000010945 0.000021166 -0.000017383 5 6 0.000106855 0.000004057 0.000052435 6 6 0.000039540 -0.000014747 -0.000040937 7 17 -0.000061494 -0.000007314 0.000021725 8 17 -0.000012046 0.000012639 0.000000411 9 17 0.000016176 -0.000006520 -0.000009231 10 17 -0.000038391 -0.000008405 -0.000016418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106855 RMS 0.000029834 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.238077D+00 2 0.129330D-03 0.278040D+00 3 -0.153135D-02 0.200857D-01 0.159595D+00 4 -0.125483D-01 0.592450D-03 -0.534802D-03 0.149956D-01 5 0.620923D-03 -0.402673D-01 0.301753D-01 -0.822757D-03 0.485340D-01 6 -0.528258D-03 0.293521D-01 -0.431144D-01 0.680998D-03 -0.416639D-01 7 -0.901207D-01 -0.175605D-01 -0.193879D-01 -0.139413D-02 0.198628D-02 8 -0.166142D-01 -0.153729D-01 -0.439264D-02 0.467566D-02 0.930495D-03 9 -0.261112D-01 -0.401813D-02 -0.199607D-01 -0.575989D-02 0.229038D-02 10 -0.885050D-01 0.171866D-01 0.218632D-01 -0.936510D-03 -0.192347D-02 11 0.162536D-01 -0.154823D-01 -0.482976D-02 -0.458285D-02 0.927668D-03 12 0.286029D-01 -0.446621D-02 -0.218397D-01 0.564364D-02 0.238220D-02 13 0.106076D-02 -0.109436D-02 -0.539986D-03 -0.254082D-02 0.130420D-04 14 -0.619727D-03 -0.931132D-01 -0.451861D-01 0.438933D-04 -0.344246D-02 15 -0.546660D-03 -0.754247D-01 -0.362088D-01 -0.451993D-04 0.367783D-03 16 -0.213027D-01 0.824404D-03 -0.546858D-04 0.131367D-02 0.972066D-04 17 0.263612D-03 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7 -0.509118D-02 0.979079D-01 8 0.299255D-02 0.189298D-01 0.256863D-01 9 -0.400039D-02 0.276397D-01 0.146644D-02 0.201414D-01 10 0.496759D-02 -0.786015D-02 -0.683203D-05 0.918449D-03 0.958616D-01 11 0.317920D-02 0.263473D-04 0.174343D-02 0.116249D-02 -0.186196D-01 12 -0.437535D-02 -0.476840D-03 0.116434D-02 0.405463D-02 -0.303712D-01 13 -0.492507D-04 0.360193D-03 0.162535D-02 0.261711D-02 0.227714D-03 14 0.184141D-02 -0.162506D-02 0.732336D-03 -0.131197D-02 0.158866D-02 15 -0.519735D-02 0.921923D-03 -0.139865D-02 0.158121D-02 -0.870430D-03 16 -0.361959D-05 -0.385044D-02 -0.386045D-02 0.363179D-03 -0.376199D-02 17 0.425106D-02 -0.515999D-03 -0.279048D-02 0.146316D-02 0.539922D-03 18 0.152259D-02 -0.205514D-02 0.171818D-02 -0.426171D-03 0.216995D-02 19 0.120470D-02 0.809018D-03 0.280478D-03 -0.139390D-03 0.212460D-02 20 0.707787D-03 -0.732573D-04 -0.203100D-03 -0.288339D-03 0.698650D-03 21 -0.261534D-04 0.131730D-03 -0.219040D-03 0.248252D-03 -0.414065D-03 22 -0.121233D-02 0.221769D-02 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Internal Forces: Max 0.000059207 RMS 0.000020266 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 --- 0.00428 0.02040 0.03163 0.04293 0.04896 Eigenvalues --- 0.05487 0.05889 0.06054 0.07865 0.09205 Eigenvalues --- 0.09394 0.10093 0.10602 0.10848 0.11464 Eigenvalues --- 0.12851 0.14679 0.18964 0.19180 0.19585 Eigenvalues --- 0.20659 0.23965 0.28388 0.333771000.00000 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= 66.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131747 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35635 -0.00001 0.00000 -0.00012 -0.00012 4.35623 R2 4.21583 0.00002 0.00000 0.00021 0.00021 4.21604 R3 4.21597 -0.00001 0.00000 -0.00012 -0.00012 4.21586 R4 3.48713 0.00000 0.00000 -0.00002 -0.00002 3.48711 R5 3.59948 -0.00001 0.00000 -0.00016 -0.00016 3.59932 R6 2.73664 0.00003 0.00000 0.00015 0.00015 2.73679 R7 3.45923 -0.00002 0.00000 0.00017 0.00017 3.45940 R8 3.45971 -0.00005 0.00000 -0.00054 -0.00054 3.45916 R9 3.49169 -0.00006 0.00000 -0.00039 -0.00039 3.49130 R10 3.49117 0.00001 0.00000 0.00024 0.00024 3.49141 A1 1.64268 -0.00001 0.00000 0.00001 0.00001 1.64269 A2 1.64227 0.00003 0.00000 0.00025 0.00025 1.64252 A3 1.78628 -0.00001 0.00000 -0.00004 -0.00004 1.78625 A4 2.57864 0.00001 0.00000 0.00003 0.00003 2.57867 A5 1.92369 0.00003 0.00000 0.00154 0.00154 1.92523 A6 1.70781 0.00000 0.00000 0.00008 0.00008 1.70788 A7 1.92494 -0.00004 0.00000 -0.00154 -0.00154 1.92340 A8 1.70853 -0.00002 0.00000 -0.00029 -0.00029 1.70824 A9 2.02707 -0.00003 0.00000 -0.00100 -0.00100 2.02608 A10 2.02615 0.00004 0.00000 0.00105 0.00105 2.02720 A11 2.09629 -0.00002 0.00000 -0.00049 -0.00049 2.09580 A12 2.09554 0.00003 0.00000 0.00048 0.00048 2.09602 A13 1.91553 -0.00001 0.00000 0.00002 0.00002 1.91555 A14 2.13259 0.00003 0.00000 0.00036 0.00036 2.13296 A15 2.13303 -0.00002 0.00000 -0.00013 -0.00013 2.13291 A16 2.06169 -0.00002 0.00000 -0.00010 -0.00010 2.06159 A17 2.06150 0.00003 0.00000 0.00000 0.00000 2.06149 A18 1.85829 -0.00001 0.00000 -0.00012 -0.00012 1.85817 D1 -1.14531 0.00000 0.00000 0.00065 0.00065 -1.14466 D2 1.14565 0.00000 0.00000 0.00074 0.00074 1.14639 D3 0.58512 0.00000 0.00000 0.00108 0.00108 0.58620 D4 2.87609 0.00000 0.00000 0.00117 0.00117 2.87726 D5 -2.87565 -0.00001 0.00000 0.00082 0.00082 -2.87483 D6 -0.58469 -0.00001 0.00000 0.00091 0.00091 -0.58378 D7 1.89853 0.00001 0.00000 0.00172 0.00172 1.90025 D8 -1.89878 0.00001 0.00000 0.00189 0.00189 -1.89690 D9 -2.45167 0.00001 0.00000 0.00189 0.00189 -2.44978 D10 0.03420 0.00001 0.00000 0.00206 0.00206 0.03626 D11 -0.03489 0.00000 0.00000 0.00170 0.00170 -0.03319 D12 2.45098 0.00000 0.00000 0.00187 0.00187 2.45285 D13 2.37752 -0.00001 0.00000 0.00066 0.00066 2.37817 D14 0.09896 0.00000 0.00000 0.00097 0.00097 0.09994 D15 -0.09933 -0.00001 0.00000 0.00064 0.00064 -0.09870 D16 -2.37789 0.00001 0.00000 0.00095 0.00095 -2.37694 Item Value Threshold Converged? 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DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 3 minutes 33.9 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 20:01:16 2010.