Gaussian 09 6-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4Cl2InN2)] RB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm) 249.7695 1 1 AuxInfo=1/1/N:3,4,1,2,5;11;12;10/E:(1,2)(4,5);;;/CRV:1.3,2.3,3.2;;;/rA:12C3NC3C3NHHHHInClCl/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s1;s10;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4345.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 5 6 7 8 9 10 11 12 12 14 12 12 14 1 1 1 1 115 35 35 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 114.9041000 34.9688527 34.9688527 0 2 0 0 2 1 1 1 1 9 3 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 7434 LenC2= 1172 LenP2D= 5066. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 150 RedAO= T EigKep= 3.80D-05 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 (5D, 7F) 6 7 8 9 1 3 4 2 5 11 12 6-31+g* 10 sdd 1 6 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 49 3 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.4350910 0.6958050 29.16521900 -4.19080600 0.00000000 0.00000000 P - G 2 2 1.4408320 0.7013920 36.99054200 -3.36582000 0.00000000 0.00000000 D - G 2 0.9612360 20.00053100 0.00000000 F - G 2 0.8843690 -6.01909200 0.00000000 11 17 No pseudopotential on this center. 12 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=131 12 12 12 1.00e+00 60 F Grimme-D3 -0.0090983797 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 249.7695 AuxInfo=1/1/N:3,4,1,2,5;11;12;10/E:(1,2)(4,5);;;/CRV:1.3,2.3,3.2;;;/rA:12C3NC3C3NHHHHInClCl/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s1;s10;s10;/rC:;;;;;;;;;;;; 0.000000 1.351652 0.000000 2.258045 1.379757 0.000000 2.258039 2.196589 1.366582 0.000000 1.351647 2.137667 2.196604 1.379765 0.000000 3.276734 2.162958 1.079716 2.230014 3.260948 0.000000 3.276725 3.260933 2.230013 1.079716 2.162958 2.785909 0.000000 2.094839 1.015572 2.127683 3.175266 3.117889 2.540715 4.216658 0.000000 2.094852 3.117892 3.175266 2.127667 1.015566 4.216655 2.540682 4.065115 0.000000 2.167719 3.179898 4.373511 4.373692 3.180292 5.319104 5.319409 3.359033 3.359783 0.000000 3.664650 4.972136 5.857824 5.343749 3.964155 6.915386 6.006946 5.424318 3.506304 2.265288 0.000000 3.663693 3.962045 5.341645 5.856451 4.971462 6.004415 6.914130 3.503486 5.424319 2.265345 4.216103 0.000000 C3H4Cl2InN2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 249.7695 AuxInfo=1/1/N:3,4,1,2,5;11;12;10/E:(1,2)(4,5);;;/CRV:1.3,2.3,3.2;;;/rA:12C3NC3C3NHHHHInClCl/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s1;s10;s10;/rC:;;;;;;;;;;;; 1.3799396 0.6692978 0.4506996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 49. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 157 157 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1148.41812675018 -1148.45138432085 -0.033257570664 -1148.48636144714 -0.034977126291 -1148.48728816563 -0.000926718496 -1148.48784977862 -0.000561612986 -1148.48788094009 -0.000031161468 -1148.48788174244 -0.000000802356 -1148.48788182104 -0.000000078599 -1148.48788182196 -0.000000000921 -1148.48788182248 -0.000000000520 -1148.48788182251 -0.000000000029 -1148.48788182250 0.000000000007 -1148.48788182 12 1.144039446350e+03 -3.465296506545e+03 7.928191849493e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=69493906. IVT= 94604 IEndB= 94604 NGot= 419430400 MDV= 355202322 LenX= 355202322 LenY= 355177232 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. PT86.100S Thu Apr 6 16:52:40 2017 -101.53657 -101.53655 -14.44737 -14.44733 -10.30217 -10.26620 -10.26557 -9.46921 -9.46919 -7.22958 -7.22957 -7.22400 -7.22399 -7.22356 -7.22355 -1.09154 -0.95960 -0.83447 -0.82790 -0.81111 -0.70747 -0.66735 -0.60062 -0.54609 -0.49854 -0.49007 -0.47818 -0.47580 -0.39830 -0.39202 -0.36674 -0.35488 -0.34326 -0.34283 -0.34172 -0.29345 -0.09200 -0.08530 -0.01033 -0.00879 0.00015 0.00190 0.02811 0.03326 0.03932 0.05269 0.05332 0.05939 0.06853 0.08053 0.08068 0.08714 0.09272 0.09710 0.11178 0.11219 0.11722 0.12362 0.13457 0.13764 0.15100 0.15442 0.17092 0.18438 0.18645 0.18859 0.19530 0.20817 0.20979 0.21965 0.22422 0.23308 0.24058 0.24986 0.28315 0.29646 0.34104 0.34170 0.37308 0.41482 0.42045 0.44948 0.59500 0.61324 0.61673 0.61679 0.61897 0.64842 0.65048 0.67900 0.67982 0.69530 0.72169 0.76378 0.77517 0.80538 0.82813 0.82971 0.83855 0.83867 0.84385 0.85083 0.85671 0.85941 0.86031 0.86610 0.88189 0.90205 0.90468 0.91290 0.95448 0.99554 1.02351 1.03538 1.06646 1.13640 1.14840 1.23946 1.27316 1.27877 1.29068 1.29987 1.31210 1.35781 1.41819 1.46585 1.48186 1.57270 1.67128 1.79738 1.87733 2.01790 2.02080 2.07236 2.11417 2.16253 2.16405 2.22662 2.28684 2.29316 2.32523 2.49991 2.63612 2.66035 2.67341 2.71470 2.89814 2.93968 3.01738 6.18784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C N C C N H H H H In Cl Cl -0.053734 -0.316259 0.029749 0.029494 -0.316213 0.266595 0.266596 0.491642 0.491661 0.549157 -0.219208 -0.219479 1.00000 10.4615 -0.0056 0.0000 10.4615 -35.2266 -60.2666 -63.5613 -0.0120 0.0002 0.0000 17.7915 -7.2484 -10.5431 -0.0120 0.0002 0.0000 67.0929 -0.0566 -0.0005 30.2997 -0.0045 0.0006 -30.8297 0.0023 -0.0003 0.0001 -1306.6527 -868.7242 -76.1732 -0.1274 0.0050 -0.0621 -0.0003 0.0004 0.0000 -373.9316 -336.8977 -171.7635 0.0007 0.0003 0.0026 (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-KIMIK2016 MBESORA 2017-04-06T00:00:00.000+02:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 1 Version=EM64L-G09RevD.01 State=1-A HF=-1148.4878818 RMSD=1.960e-09 Dipole=4.0579162,-0.6879406,-0.0177589 Quadrupole=12.6887564,-5.5544739,-7.1342825,-3.1799997,0.0978963,1.1076908 PG=C01 [X(C3H4Cl2In1N2)] @ 0 1.1348746 -0.2730031 0.00397262 0 1.79680835 -1.30070787 -0.57276848 0 3.15832781 -1.20193872 -0.3721701 0 3.35489946 -0.06515791 0.36038334 0 2.10429109 0.47749165 0.57312898 0 3.85847756 -1.92857142 -0.7563348 0 4.2592035 0.38884008 0.73708786 0 1.34235738 -2.04870182 -1.0879051 0 1.92712859 1.33281806 1.09120607 0 -1.00226887 0.08967117 0.0135437 0 -1.51811717 1.98191826 1.14704826 0 -2.1217756 -1.52566422 -1.11303803