Gaussian 09 6-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 4 CS[SG(HgO),X(I2)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm) 470.39834 -2 1 AuxInfo=1/1/N:2;3;4;1/rA:4O1HgII/rB:s1;s2;s2;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26305.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym empiric 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,70=2201,72=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 3 4 16 202 127 127 15.9949146 201.9706000 126.9004000 126.9004000 0 0 5 5 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1367 LenC2= 436 LenP2D= 1251. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 76 RedAO= T EigKep= 4.19D-03 NBF= 49 27 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 49 27 (5D, 7F) 1 6-31+g* 3 4 2 sdd 1 8 No pseudopotential on this center. 2 80 20 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 12.9815490 6.4907740 275.73721200 49.08921200 0.00000000 0.00000000 P - H 2 2 10.5380960 5.2690480 241.54007400 27.39659100 0.00000000 0.00000000 D - H 2 2 8.1017210 4.0508600 127.86700800 16.60831200 0.00000000 0.00000000 F - H 2 3.8857910 30.36499600 0.00000000 G - H 2 6.2409550 -29.47311800 0.00000000 3 53 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 3.5112000 1.7556000 83.11386300 5.20187600 0.00000000 0.00000000 P - G 2 2 2.9688000 1.4844000 82.81110900 3.37968200 0.00000000 0.00000000 D - G 2 2 1.9066000 0.9533000 10.30427700 7.58803200 0.00000000 0.00000000 F - G 2 2.3075000 -21.47793600 0.00000000 4 53 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 3.5112000 1.7556000 83.11386300 5.20187600 0.00000000 0.00000000 P - G 2 2 2.9688000 1.4844000 82.81110900 3.37968200 0.00000000 0.00000000 D - G 2 2 1.9066000 0.9533000 10.30427700 7.58803200 0.00000000 0.00000000 F - G 2 2.3075000 -21.47793600 0.00000000 0.10000e-02 0.10000e-05 F 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 IEmpDi=131 4 4 3 1.78e+00 60 F Grimme-D3 -0.0034987841 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 470.39834 AuxInfo=1/1/N:2;3;4;1/rA:4O1HgII/rB:s1;s2;s2;/rC:;;;; 0.000000 2.024495 0.000000 4.401124 2.808799 0.000000 4.401124 2.808799 4.273376 0.000000 HgI2O(2-) CS 2 CS 2 CS 2 0 0 0 0 470.39834 AuxInfo=1/1/N:2;3;4;1/rA:4O1HgII/rB:s1;s2;s2;/rC:;;;; 0.9782395 0.4361561 0.3016590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 80. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 4 MxSgA2= 4. 1 = 2.00D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') Closed 1 1 1 -251.530050742039 -251.548244602664 -0.018193860626 -251.687723600032 -0.139478997368 -251.093278785836 0.594444814196 -251.921528463763 -0.828249677927 -251.941409302459 -0.019880838696 -251.942922833550 -0.001513531090 -251.942973929152 -0.000051095602 -251.942974458178 -0.000000529026 -251.942974497140 -0.000000038962 -251.942974500590 -0.000000003449 -251.942974500627 -0.000000000037 -251.942974500627 0.000000000000 -251.942974501 13 1.328855932011e+02 -7.858858784656e+02 2.869526475585e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=8553646. IVT= 38928 IEndB= 38928 NGot= 419430400 MDV= 417223333 LenX= 417223333 LenY= 417216492 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. PT25.500S Thu Apr 6 16:52:28 2017 -19.04222 -4.41849 -2.55695 -2.55299 -2.55053 -0.77764 -0.63454 -0.62989 -0.41255 -0.40711 -0.40047 -0.39492 -0.39247 -0.30907 -0.24614 -0.24417 -0.24007 -0.22982 -0.22002 -0.20366 -0.18455 -0.17575 -0.03371 0.02191 0.02208 0.03016 0.03091 0.05301 0.05681 0.06379 0.06460 0.07780 0.08557 0.16459 0.16727 0.17236 0.17770 0.19277 0.22304 0.22594 0.23051 0.24500 0.28743 0.29275 0.33429 0.41972 0.73814 0.75301 0.78481 0.80095 0.81374 0.83433 0.83533 0.85685 0.88126 0.90918 0.94981 1.28816 1.29346 1.32259 1.32658 1.38547 1.41441 1.81650 1.93009 1.93243 1.98937 1.99886 2.26250 2.54556 14.48802 14.49189 41.27576 41.32971 41.48442 58.89522 1-A'. Mulliken charges: 1 1 2 3 4 O Hg I I -1.351473 0.634494 -0.641511 -0.641511 -2.00000 1-A'. 0.0052 -8.4883 0.0000 8.4883 -80.6848 -134.3472 -111.7542 0.0158 0.0000 0.0000 28.2439 -25.4185 -2.8255 0.0158 0.0000 0.0000 0.0176 -148.0744 0.0000 0.0478 -2.8188 0.0000 0.0036 20.9303 0.0000 0.0000 -150.2129 -1404.0011 -1629.1364 0.0787 0.0000 0.1937 0.0000 0.0000 0.0000 -192.6135 -277.7424 -432.6043 0.0000 0.0000 0.0285 (A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A") GINC-KIMIK2011 MBESORA 2017-04-06T00:00:00.000+02:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: -2 1 Version=EM64L-G09RevD.01 State=1-A' HF=-251.9429745 RMSD=3.748e-09 Dipole=-0.0000009,-0.0036354,3.3395387 Quadrupole=-2.1006653,20.9986081,-18.8979428,0.0060474,0.0000147,0.0562045 PG=CS [SG(Hg1O1),X(I2)] @ 0 0.0000024 0.00915617 -0.15040632 0 0.00000174 0.00663363 1.87408734 0 2.136689 0.00296783 3.69724529 0 -2.13668716 0.0040866 3.69724529