Gaussian 09 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(BrCl5Zr)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 348.3929999999999 -2 1 AuxInfo=1/1/N:1;3;4;5;6;7;2/rA:7BrZrClClClClCl/rB:s1;s2;s2;s2;s2;s2;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4204.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 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=1,74=-5/1,2,3 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 5 6 7 79 90 35 35 35 35 35 78.9183361 89.9043000 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 3 0 3 3 3 3 3 0.0000000 0.0000000 0.0000000 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1225 NPrTT= 7442 LenC2= 1190 LenP2D= 5325. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 157 RedAO= T EigKep= 1.40D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 (5D, 7F) 3 4 5 6 7 6-31+g* 1 2 sdd 1 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 2 40 12 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 8.2000000 4.0897280 150.26759100 18.97621600 0.00000000 0.00000000 P - G 2 2 7.1100000 3.5967980 99.62212400 14.16873300 0.00000000 0.00000000 D - G 2 2 5.3500000 2.4918210 35.04512400 6.11125900 0.00000000 0.00000000 F - G 2 2 7.5400000 3.7700000 -21.09377600 -3.08069400 0.00000000 0.00000000 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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= 4 7 7 7 1.00e+00 60 F Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 7 MxSgA2= 7. 0 0 0 0 0 0 0 348.3929999999999 AuxInfo=1/1/N:1;3;4;5;6;7;2/rA:7BrZrClClClClCl/rB:s1;s2;s2;s2;s2;s2;/rC:;;;;;;; 0.000000 2.774222 0.000000 5.288882 2.514660 0.000000 3.734152 2.521212 3.574293 0.000000 3.734286 2.521125 3.574409 3.565282 0.000000 3.734255 2.520971 3.574404 3.565327 5.041948 0.000000 3.734264 2.520889 3.574644 5.041951 3.565064 3.565115 0.000000 BrCl5Zr(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 348.3929999999999 AuxInfo=1/1/N:1;3;4;5;6;7;2/rA:7BrZrClClClClCl/rB:s1;s2;s2;s2;s2;s2;/rC:;;;;;;; 0.5685108 0.4139022 0.4139019 1 Closed 1 1 1 -2361.81283193985 -2361.83387840657 -0.021046466718 -2361.88681890403 -0.052940497465 -2361.91088503930 -0.024066135273 -2361.91236152615 -0.001476486848 -2361.91243100580 -0.000069479650 -2361.91243930682 -0.000008301017 -2361.91244054297 -0.000001236148 -2361.91244072486 -0.000000181890 -2361.91244074843 -0.000000023570 -2361.91244074852 -0.000000000089 -2361.91244074851 0.000000000004 -2361.91244074851 0.000000000003 -2361.91244075 13 2.316660329589e+03 -7.050660752355e+03 1.659107245673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=79312896. IVT= 102425 IEndB= 102425 NGot= 419430400 MDV= 342404570 LenX= 342404570 LenY= 342376904 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT71.800S 2017-02-15T16:40:14.000+01:00 -101.23186 -101.22837 -101.22836 -101.22833 -101.22831 -9.16283 -9.15929 -9.15928 -9.15925 -9.15923 -6.92144 -6.91864 -6.91864 -6.91778 -6.91777 -6.91775 -6.91773 -6.91521 -6.91520 -6.91517 -6.91515 -6.91512 -6.91512 -6.91508 -6.91507 -1.93824 -1.06584 -1.06582 -1.06577 -0.52262 -0.51262 -0.51160 -0.50725 -0.50724 -0.48682 -0.11295 -0.10357 -0.09666 -0.07984 -0.07715 -0.07715 -0.06998 -0.06998 -0.06426 -0.03487 -0.03447 -0.03446 -0.02945 -0.02945 -0.02564 -0.01905 -0.00436 -0.00435 0.16980 0.16981 0.17239 0.17335 0.21382 0.21383 0.21456 0.22218 0.22794 0.26159 0.26680 0.26860 0.27390 0.27760 0.27763 0.29509 0.29510 0.29848 0.32107 0.32107 0.34021 0.34421 0.35610 0.35611 0.35989 0.36245 0.36320 0.36321 0.36485 0.37609 0.39260 0.39260 0.39780 0.40351 0.40351 0.40825 0.41470 0.43991 0.45760 0.48842 0.49162 0.49165 0.56489 0.56590 0.56591 0.66190 0.71863 0.77606 0.77615 0.79863 0.80762 0.80764 0.82276 0.90213 0.92209 0.92278 0.92280 0.94855 0.94860 0.96905 0.97100 0.98180 0.98602 0.98604 0.99452 1.00855 1.00858 1.01301 1.05460 1.05812 1.05817 1.08145 1.09388 1.14650 1.14935 1.14936 1.15674 1.15837 1.15866 1.15870 1.15907 1.16080 1.16084 1.16614 1.16615 1.22999 1.24170 1.24973 1.24974 1.28862 1.34323 1.34324 1.36422 1.42440 1.43962 1.43963 1.46643 1.47643 1.86280 8.92539 25.20325 25.21295 25.21296 33.09178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Br Zr Cl Cl Cl Cl Cl -0.536776 0.836665 -0.430744 -0.467447 -0.467226 -0.467272 -0.467198 -2.00000 -1.0263 -0.5865 -1.0187 1.5604 -143.3152 -141.5602 -143.2966 -1.4924 -2.5987 -1.4851 -0.5912 1.1638 -0.5726 -1.4924 -2.5987 -1.4851 -63.8018 -38.1798 -63.5984 -21.3040 -10.4701 -18.2492 -18.3411 -10.4930 -21.2181 2.5272 -1490.7234 -1389.5381 -1491.4370 -27.1397 -86.0841 -25.1272 -28.2783 -84.5499 -25.5858 -513.3575 -526.8308 -511.4693 -44.8053 -1.9388 -46.7692 (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)|(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)|(A)|(A)|(A)|(A)|(A) GINC-KIMIK2045 MALVAREZ 2017-02-15T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: -2 1 Version=EM64L-G09RevD.01 State=1-A HF=-2361.9124407 RMSD=1.501e-09 Dipole=0.6139041,0.0023085,-0.0035315 Quadrupole=-2.9985757,1.4987244,1.4998513,-0.0247105,0.0249051,0.0008851 PG=C01 [X(Br1Cl5Zr1)] @ 0 1.68115 0.007153 -0.013973 0 -1.092981 -0.009135 0.001514 0 -3.607563 -0.023271 0.015408 0 -1.092579 2.296659 -1.018204 0 -1.066725 1.010733 2.306997 0 -1.080591 -1.0287 -2.304051 0 -1.054567 -2.314319 1.021088