Gaussian 09 GINC-KIMIK2017 MBESORA Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 5-Mar-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 33 C1[X(C4H4Cl3SZn)] C1[X(C4H4Cl3SZn)] RB3LYP GenECP FOpt #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3 251.8758 -1 1 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5799.inp" -scrdir="/scratch/" mem=3200mb nproc=4 chk=tiofenozncl3.chk #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) opt=modredun freq 5D 7F 1/14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=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 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: B F 1 10 1 2 3 4 5 6 7 8 9 10 11 12 13 32 12 12 12 12 1 1 1 1 64 35 35 35 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 63.9291454 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 0 3 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 10 10 10 2 5 10 3 6 4 7 5 8 9 11 12 13 1.7467 1.7467 2.26 1.3736 1.07 1.4468 1.07 1.3736 1.07 1.07 2.24 2.24 2.24 estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 1 1 1 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 5 10 10 3 6 6 4 7 7 5 8 8 4 9 9 11 12 13 12 13 13 94.2881 113.3905 113.3905 107.7836 126.1225 126.0919 113.9233 123.0454 123.024 113.9233 123.024 123.0454 107.7836 126.1225 126.0919 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 5 5 10 10 2 2 10 10 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 2 2 2 2 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 3 6 3 6 4 9 4 9 11 12 13 11 12 13 4 7 4 7 5 8 5 8 1 9 1 9 13.6336 -165.8825 -104.1535 76.3304 -13.6336 165.8825 104.1535 -76.3304 23.0064 143.0064 -96.9936 -83.0064 36.9936 156.9936 -10.1013 170.8545 169.415 -9.6293 0.0 -179.0445 179.0445 0.0 10.1013 -169.415 -170.8545 9.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 70 100 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= 2211 NPrTT= 12630 LenC2= 2120 LenP2D= 8124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 2.44D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.01099 0.01217 0.01797 0.01883 0.01971 0.02633 0.03586 0.03854 0.04510 0.12169 0.12212 0.12713 0.14763 0.15045 0.15844 0.15965 0.16001 0.18781 0.20291 0.21875 0.22068 0.23835 0.29242 0.30057 0.37058 0.37229 0.37234 0.37282 0.39169 0.46665 0.50530 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 RFO step: Lambda=-4.76667736D-05. 1 2 1 0.00038620 0.00000008 0.00000000 0.00000020 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.29934 3.29924 4.27078 2.57596 2.04394 2.72090 2.05109 2.57597 2.05108 2.04394 4.27812 4.32672 4.32645 1.60082 1.88335 1.88308 1.93929 2.07769 2.26476 1.97255 2.15202 2.15805 1.97253 2.15808 2.15202 1.93933 2.07774 2.26468 1.85782 1.67826 1.67866 2.03202 2.03092 2.07876 -0.01912 3.07025 -1.92911 1.16026 0.01912 -3.07044 1.92935 -1.16021 0.85352 2.94626 -1.23818 -0.85519 1.23755 -2.94689 0.01447 3.12123 -3.06771 0.03904 -0.00001 3.10666 -3.10663 0.00004 -0.01446 3.06795 -3.12127 -0.03886 -0.00001 0.00001 0.03882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00019 0.00000 0.00004 0.00008 0.00033 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00003 -0.00008 0.00006 -0.00005 -0.00004 0.00008 -0.00017 -0.00003 0.00000 -0.00003 0.00009 0.00006 0.00002 -0.00007 -0.00036 -0.00044 -0.00003 0.00008 0.00012 0.00023 0.00048 0.00038 0.00044 0.00029 0.00019 0.00024 0.00000 0.00001 0.00009 0.00010 -0.00002 0.00006 -0.00004 0.00004 0.00004 -0.00009 -0.00004 -0.00017 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 0.00001 -0.00002 0.00000 0.00007 0.00011 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00001 -0.00016 0.00008 0.00006 -0.00001 0.00007 -0.00014 -0.00005 0.00005 -0.00005 0.00015 0.00004 0.00012 -0.00003 0.00004 0.00005 -0.00009 -0.00002 -0.00003 0.00005 -0.00013 -0.00005 0.00007 0.00005 -0.00001 -0.00002 -0.00008 0.00004 -0.00006 0.00006 -0.00008 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00018 -0.00001 0.00004 0.00015 0.00044 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00007 0.00005 -0.00004 -0.00004 0.00008 -0.00020 0.00004 -0.00001 -0.00019 0.00017 0.00011 0.00000 0.00001 -0.00050 -0.00049 0.00002 0.00003 0.00026 0.00027 0.00060 0.00036 0.00048 0.00034 0.00009 0.00022 -0.00003 0.00006 -0.00004 0.00005 0.00005 0.00011 -0.00004 0.00002 -0.00004 -0.00005 -0.00010 -0.00011 3.29926 3.29924 4.27078 2.57597 2.04394 2.72091 2.05108 2.57598 2.05108 2.04394 4.27815 4.32654 4.32644 1.60086 1.88350 1.88352 1.93929 2.07770 2.26475 1.97254 2.15207 2.15801 1.97255 2.15801 2.15207 1.93929 2.07770 2.26476 1.85762 1.67830 1.67865 2.03184 2.03109 2.07887 -0.01912 3.07025 -1.92961 1.15977 0.01914 -3.07041 1.92961 -1.15994 0.85412 2.94662 -1.23770 -0.85485 1.23764 -2.94668 0.01445 3.12129 -3.06775 0.03909 0.00004 3.10677 -3.10667 0.00006 -0.01450 3.06790 -3.12137 -0.03897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.001243 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.285824e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 10 10 10 2 5 10 3 6 4 7 5 8 9 11 12 13 1.7459 1.7459 2.26 1.3631 1.0816 1.4398 1.0854 1.3631 1.0854 1.0816 2.2639 2.2896 2.2895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0388|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 1 1 1 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 5 10 10 3 6 6 4 7 7 5 8 8 4 9 9 11 12 13 12 13 13 91.7203 107.9079 107.8924 111.1132 119.0426 129.7613 113.0188 123.3019 123.6471 113.0175 123.6489 123.3016 111.1154 119.0455 129.7568 106.445 96.1572 96.1799 116.4264 116.3631 119.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 5 5 10 10 2 2 10 10 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 2 2 2 2 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 3 6 3 6 4 9 4 9 11 12 13 11 12 13 4 7 4 7 5 8 5 8 1 9 1 -1.0956 175.9121 -110.5298 66.4779 1.0952 -175.9233 110.5437 -66.4749 48.9031 168.8083 -70.9425 -48.9988 70.9063 -168.8445 0.8293 178.8333 -175.7671 2.2369 -0.0007 177.9984 -177.9967 0.0024 -0.8283 175.7808 -178.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 6 7 8 9 2 3 4 5 1 11 12 13 6-31+g* 10 sdd 1 16 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 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 30 20 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 34.1500000 14.5900000 399.98728200 85.48565500 0.00000000 0.00000000 P - F 2 2 39.7800000 14.9500000 277.14896000 69.05220500 0.00000000 0.00000000 D - F 2 2 43.8000000 14.9800000 -34.14934900 -3.29183100 0.00000000 0.00000000 11 17 No pseudopotential on this center. 12 17 No pseudopotential on this center. 13 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 13 13 13 1.00e+00 60 F Grimme-D3 -0.0151476268 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 1.746692 0.000000 2.530490 1.373625 0.000000 2.530490 2.364746 1.446836 0.000000 1.746692 2.560882 2.364746 1.373625 0.000000 2.529702 1.070000 2.182518 3.384717 3.604342 0.000000 3.566427 2.152835 1.070000 2.219381 3.365498 2.591838 0.000000 3.566427 3.365498 2.219381 1.070000 2.152835 4.336547 2.613116 0.000000 2.529702 3.604342 3.384717 2.182518 1.070000 4.625901 4.336547 2.591838 0.000000 2.260000 3.360481 4.089613 4.089613 3.360481 3.863394 4.958788 4.958788 3.863394 0.000000 3.674253 3.806325 4.184521 4.534951 4.460540 4.127394 4.649954 5.209673 5.177334 2.240000 0.000000 3.674253 5.111672 5.467690 4.876937 3.913129 5.849553 6.382396 5.449563 3.831249 2.240000 3.657905 0.000000 3.674253 4.641697 5.754509 6.014144 5.191691 4.700102 6.579667 6.986461 5.644498 2.240000 3.657905 3.657905 0.000000 C4H4Cl3SZn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.9310104 0.4986300 0.4719354 -101.31753 -101.31575 -101.31382 -88.83031 -10.14122 -10.14096 -10.12352 -10.12306 -9.24793 -9.24621 -9.24428 -7.90466 -7.00719 -7.00545 -7.00367 -7.00351 -7.00333 -7.00191 -7.00165 -6.99994 -6.99978 -5.86787 -5.86483 -5.86080 -4.92667 -3.11795 -3.11352 -3.11290 -0.80985 -0.66598 -0.65877 -0.60863 -0.59972 -0.59781 -0.50601 -0.48218 -0.44999 -0.37389 -0.36337 -0.36018 -0.35644 -0.35609 -0.35449 -0.32901 -0.32237 -0.30731 -0.28371 -0.21635 -0.18182 -0.17003 -0.15784 -0.15699 -0.13286 -0.12806 -0.12632 -0.11750 -0.11671 -0.11461 0.03239 0.07586 0.08880 0.10127 0.10410 0.10742 0.11631 0.12893 0.14675 0.14876 0.15803 0.16421 0.17020 0.18126 0.18478 0.18735 0.19730 0.20537 0.21165 0.21353 0.21654 0.22447 0.22963 0.23799 0.23857 0.25098 0.25495 0.25756 0.26112 0.26844 0.26865 0.27314 0.27530 0.28410 0.29201 0.29780 0.30488 0.31093 0.31350 0.32105 0.33000 0.33811 0.35191 0.37039 0.38127 0.39513 0.41604 0.43742 0.44153 0.45271 0.46747 0.47080 0.48862 0.51099 0.53284 0.53964 0.55644 0.62577 0.65270 0.68248 0.68711 0.73935 0.77283 0.77535 0.79120 0.79423 0.80325 0.81095 0.81489 0.81770 0.82665 0.83508 0.84195 0.85234 0.86041 0.86629 0.86975 0.88413 0.91527 0.92719 0.93899 0.94134 0.97697 0.99658 1.00147 1.02022 1.04319 1.05600 1.06717 1.07197 1.07389 1.07557 1.07773 1.08155 1.10515 1.10568 1.12242 1.13786 1.14985 1.16454 1.17162 1.18094 1.21416 1.21764 1.24738 1.27530 1.28056 1.29119 1.29910 1.31388 1.34648 1.39084 1.47344 1.52078 1.57398 1.61384 1.62572 1.64559 1.77000 1.78143 1.79003 1.84823 1.90080 1.95220 2.01303 2.06406 2.09838 2.27756 2.28005 2.32985 2.33490 2.36758 2.52448 2.58967 2.69830 2.73257 2.94787 3.05043 3.13108 3.14867 3.20501 3.86248 69.09529 69.10533 69.13486 88.44675 1-A. 10.9449 0.0198 -2.5645 11.2414 -107.4875 -105.3615 -109.9835 -0.1060 -1.0280 0.0360 0.1234 2.2493 -2.3727 -0.1060 -1.0280 0.0360 15.4752 -18.1646 -11.8759 31.2152 4.0925 30.5458 4.3064 14.3908 -11.4036 7.1633 -2189.6025 -928.4424 -793.8927 -15.2895 37.9274 21.9337 -4.1902 2.1813 10.8116 -505.6006 -506.5997 -287.7806 -17.6186 -7.1053 -13.7511 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 1.745938 0.000000 2.573134 1.363138 0.000000 2.573126 2.338000 1.439838 0.000000 1.745883 2.505878 2.337989 1.363147 0.000000 2.460016 1.081607 2.216758 3.390981 3.553842 0.000000 3.623225 2.158910 1.085388 2.232264 3.359015 2.652155 0.000000 3.623204 3.359029 2.232279 1.085384 2.158911 4.372566 2.642639 0.000000 2.460000 3.553868 3.390963 2.216728 1.081609 4.573249 4.372535 2.652088 0.000000 2.260000 3.253074 4.093374 4.093219 3.252720 3.562649 5.000808 5.000579 3.562225 0.000000 3.623478 3.814484 4.076949 4.077365 3.815260 4.181727 4.671120 4.671812 4.183199 2.263882 0.000000 3.385244 4.961690 5.612143 5.080323 3.836868 5.490646 6.645609 5.807521 3.476588 2.289600 3.870547 0.000000 3.385739 3.838400 5.081687 5.612911 4.961926 3.478513 5.809162 6.646315 5.490526 2.289458 3.869100 3.947561 0.000000 C4H4Cl3SZn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.8400266 0.5440863 0.5051207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 13 MxSgA2= 13. Grimme-D3 -0.0153392396 Grimme-D3 -0.0159976702 Grimme-D3 -0.0160575839 Grimme-D3 -0.0159640655 Grimme-D3 -0.0158294862 Grimme-D3 -0.0156965441 Grimme-D3 -0.0156335414 Grimme-D3 -0.0156427282 Grimme-D3 -0.0157016822 Grimme-D3 -0.0158616974 Grimme-D3 -0.0158995919 Grimme-D3 -0.0159130803 Grimme-D3 -0.0158998361 Grimme-D3 -0.0158820723 Grimme-D3 -0.0158721943 Grimme-D3 -0.0158657587 Grimme-D3 -0.0158640137 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= 2211 NPrTT= 12630 LenC2= 2125 LenP2D= 8177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 1.85D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -2160.75182178925 -2160.83589245557 -0.084070666322 -2160.96941549149 -0.133523035915 -2160.97606632323 -0.006650831743 -2160.97870314044 -0.002636817213 -2160.97892353782 -0.000220397378 -2160.97893710168 -0.000013563861 -2160.97893823967 -0.000001137986 -2160.97893834266 -0.000000102992 -2160.97893834516 -0.000000002501 -2160.97893834547 -0.000000000316 -2160.97893834556 -0.000000000082 -2160.97893834556 -0.000000000003 -2160.97893834563 -0.000000000066 -2160.97893835 14 2.082416350772e+03 -7.159352495947e+03 1.919792862474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=223823346. IVT= 160101 IEndB= 160101 NGot= 419430400 MDV= 200645795 LenX= 200645795 LenY= 200599129 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.30607027e+00 7.78478787e-03 -1.00893824e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 16 6 6 6 6 1 1 1 1 30 17 17 17 -0.046344230 -0.034494407 -0.007134983 -0.004645172 0.028963943 0.019907909 -0.000683866 -0.011357264 0.008279713 0.002865234 -0.012731445 -0.005096409 0.008762663 0.023726058 -0.025366333 0.013363748 -0.006273544 -0.003122880 -0.005324789 0.006355901 -0.008607501 -0.008765018 0.007934577 0.002864046 0.009971335 -0.004568076 0.010756173 0.043928872 0.002065732 0.011173050 -0.001757053 0.008395342 -0.007094898 -0.007831362 0.000914726 0.008815933 -0.003540362 -0.008931544 -0.005373819 0.046344230 0.015624733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2161.00606498729 -2161.00606678979 -0.000001802505 -2161.00606675208 0.000000037714 -2161.00606681826 -0.000000066182 -2161.00606681922 -0.000000000956 -2161.00606681950 -0.000000000281 -2161.00606681949 0.000000000005 -2161.00606681947 0.000000000016 -2161.00606682 8 2.082398504496e+03 -7.173123652940e+03 1.926639515557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=223823346. IVT= 160101 IEndB= 160101 NGot= 419430400 MDV= 200645795 LenX= 200645795 LenY= 200599129 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2898.400S Sun Mar 5 01:23:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C H H H H Zn Cl Cl Cl 0.077959 -0.284001 -0.147014 -0.145311 -0.304903 0.224549 0.180020 0.180338 0.228528 0.651811 -0.554050 -0.560674 -0.547251 -1.00000 -101.32937 -101.32934 -101.32451 -88.81584 -10.12654 -10.12652 -10.11295 -10.11262 -9.25924 -9.25921 -9.25446 -7.89036 -7.01843 -7.01840 -7.01510 -7.01507 -7.01472 -7.01469 -7.01380 -7.01016 -7.00993 -5.85334 -5.85012 -5.84699 -4.93107 -3.12273 -3.11773 -3.11756 -0.79797 -0.65893 -0.64342 -0.61594 -0.61040 -0.60711 -0.48704 -0.47253 -0.43815 -0.37382 -0.36417 -0.36323 -0.36090 -0.36061 -0.33491 -0.31444 -0.30799 -0.30465 -0.27611 -0.22063 -0.17474 -0.17442 -0.16594 -0.15395 -0.13989 -0.13761 -0.13517 -0.13314 -0.13109 -0.12723 0.05423 0.08006 0.10320 0.10675 0.11175 0.12060 0.12877 0.13538 0.14937 0.15027 0.15407 0.16283 0.17610 0.18143 0.18981 0.19448 0.20650 0.21040 0.21142 0.21421 0.21460 0.22378 0.23111 0.23429 0.24020 0.24381 0.25475 0.25673 0.26260 0.26584 0.26659 0.27494 0.27661 0.28271 0.29315 0.29898 0.30280 0.30774 0.32323 0.32601 0.34078 0.34390 0.36289 0.36613 0.37865 0.39885 0.41798 0.41997 0.45626 0.45705 0.46654 0.46832 0.49618 0.52309 0.53194 0.54425 0.56353 0.62412 0.65089 0.65447 0.70042 0.76495 0.78960 0.79441 0.80065 0.80451 0.80655 0.81026 0.81835 0.82028 0.82965 0.83454 0.84281 0.84406 0.85064 0.86141 0.87131 0.88791 0.91086 0.93833 0.95301 0.97798 0.98365 0.99449 1.00037 1.02838 1.03795 1.05695 1.06508 1.06599 1.06777 1.07052 1.07098 1.08081 1.10419 1.10902 1.12306 1.13795 1.14030 1.16530 1.17811 1.21039 1.21990 1.22142 1.22594 1.23568 1.26507 1.29213 1.30303 1.34107 1.34858 1.47077 1.47469 1.52320 1.55883 1.58137 1.63757 1.67425 1.75399 1.75762 1.80051 1.83335 1.94035 1.97270 2.02732 2.09031 2.11179 2.30602 2.32946 2.34723 2.35025 2.38706 2.54246 2.58589 2.72378 2.76412 2.97582 3.08317 3.14701 3.16895 3.16937 3.86426 69.10455 69.11298 69.11724 88.44335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C H H H H Zn Cl Cl Cl 0.453347 -0.428201 -0.132767 -0.132694 -0.428392 0.239237 0.175112 0.175111 0.239275 0.492380 -0.561413 -0.545435 -0.545559 -1.00000 3.25467929e+00 1.41870312e-03 -8.16598068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2726 0.0036 -2.0756 8.5290 -104.5191 -108.4069 -111.7559 -0.0017 -2.0359 0.0150 3.7082 -0.1796 -3.5286 -0.0017 -2.0359 0.0150 -0.8016 -0.0913 -21.8860 33.3143 -0.0156 27.6919 -10.2989 0.0900 10.7672 0.0685 -1843.3403 -1035.7592 -863.5705 -0.1385 38.9712 0.1158 0.0172 6.2412 0.0987 -510.3280 -462.6692 -308.6411 -0.0393 -18.1763 -0.0781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2161.0060668 8.621E-9 0.008791 2.2313253,-2.1958828,-0.0354425,-1.8262317,1.0898565,0.3431356 C01 [X(C4H4Cl3S1Zn1)] -3.0541684 1.0195554 -0.9446342 @ -0.038131961 -0.001119721 -0.007131746 -0.000000924 -0.000015160 0.000017910 -0.000001293 -0.000000527 -0.000007428 -0.000001258 -0.000011732 0.000006090 -0.000015656 0.000006446 0.000004216 -0.000000582 -0.000001344 -0.000000506 -0.000008469 -0.000004267 0.000003067 -0.000008615 -0.000004572 -0.000004457 0.000007117 -0.000005554 0.000000746 0.038155858 0.001121088 0.007117679 -0.000007550 0.000012728 0.000009575 0.000011215 0.000022399 -0.000010389 0.000002119 0.000000216 -0.000004758 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2017 MBESORA Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 33 C1[X(C4H4Cl3SZn)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; Bitartekari zentralaren dobletea base handiagoa erabiliz: Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 32 12 12 12 12 1 1 1 1 64 35 35 35 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 63.9291454 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 0 3 3 3 -13.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -19.0500000 -14.2400000 -14.2400000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "tiofenozncl3.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 10 10 10 2 5 10 3 6 4 7 5 8 9 11 12 13 1.7459 1.7459 2.26 1.3631 1.0816 1.4398 1.0854 1.3631 1.0854 1.0816 2.2639 2.2896 2.2895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 1 1 1 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 5 10 10 3 6 6 4 7 7 5 8 8 4 9 9 11 12 13 12 13 13 91.7203 107.9079 107.8924 111.1132 119.0426 129.7613 113.0188 123.3019 123.6471 113.0175 123.6489 123.3016 111.1154 119.0455 129.7568 106.445 96.1572 96.1799 116.4264 116.3631 119.1042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 5 5 10 10 2 2 10 10 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 2 2 2 2 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 3 6 3 6 4 9 4 9 11 12 13 11 12 13 4 7 4 7 5 8 5 8 1 9 1 9 -1.0956 175.9121 -110.5298 66.4779 1.0952 -175.9233 110.5437 -66.4749 48.9031 168.8083 -70.9425 -48.9988 70.9063 -168.8445 0.8293 178.8333 -175.7671 2.2369 -0.0007 177.9984 -177.9967 0.0024 -0.8283 175.7808 -178.8354 -2.2263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. 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. 0.00173 0.00876 0.00934 0.01381 0.01457 0.02014 0.02211 0.03012 0.03144 0.03899 0.04311 0.05542 0.05581 0.09272 0.09338 0.09493 0.10322 0.10848 0.10858 0.11156 0.15831 0.17314 0.18542 0.21843 0.26518 0.34402 0.36522 0.36676 0.37777 0.37802 0.47602 0.51889 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 50.40 degrees. 1 2 1 0.00086856 0.00000035 0.00000000 0.00000028 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.29934 3.29924 4.27078 2.57596 2.04394 2.72090 2.05109 2.57597 2.05108 2.04394 4.27812 4.32672 4.32645 1.60082 1.88335 1.88308 1.93929 2.07769 2.26476 1.97255 2.15202 2.15805 1.97253 2.15808 2.15202 1.93933 2.07774 2.26468 1.85782 1.67826 1.67866 2.03202 2.03092 2.07876 -0.01912 3.07025 -1.92911 1.16026 0.01912 -3.07044 1.92935 -1.16021 0.85352 2.94626 -1.23818 -0.85519 1.23755 -2.94689 0.01447 3.12123 -3.06771 0.03904 -0.00001 3.10666 -3.10663 0.00004 -0.01446 3.06795 -3.12127 -0.03886 -0.00001 0.00001 0.03882 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00023 0.00005 0.00004 0.00036 0.00089 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00006 0.00005 -0.00004 -0.00002 0.00006 -0.00016 0.00024 -0.00032 -0.00064 0.00046 0.00032 -0.00006 0.00006 -0.00107 -0.00095 0.00008 0.00000 0.00061 0.00053 0.00115 0.00051 0.00082 0.00063 -0.00001 0.00031 0.00003 0.00014 -0.00011 0.00000 0.00003 0.00013 -0.00008 0.00001 -0.00007 0.00001 -0.00017 -0.00008 -0.00011 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00023 0.00005 0.00004 0.00036 0.00089 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00001 -0.00006 0.00005 -0.00004 -0.00002 0.00006 -0.00016 0.00024 -0.00032 -0.00064 0.00046 0.00033 -0.00006 0.00006 -0.00107 -0.00095 0.00008 0.00000 0.00061 0.00053 0.00115 0.00051 0.00082 0.00063 -0.00001 0.00031 0.00003 0.00014 -0.00011 0.00000 0.00003 0.00013 -0.00008 0.00001 -0.00007 0.00001 -0.00017 -0.00008 3.29923 3.29922 4.27078 2.57598 2.04394 2.72091 2.05108 2.57598 2.05108 2.04394 4.27818 4.32648 4.32650 1.60087 1.88371 1.88397 1.93929 2.07769 2.26477 1.97254 2.15207 2.15802 1.97254 2.15802 2.15207 1.93929 2.07772 2.26475 1.85766 1.67850 1.67834 2.03139 2.03138 2.07909 -0.01918 3.07031 -1.93018 1.15931 0.01919 -3.07044 1.92996 -1.15968 0.85467 2.94677 -1.23736 -0.85456 1.23754 -2.94658 0.01450 3.12137 -3.06782 0.03905 0.00002 3.10678 -3.10671 0.00005 -0.01453 3.06796 -3.12143 -0.03894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.002953 0.000869 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.786652e-08 Grimme-D3 -0.0158640137 0.000000 1.745938 0.000000 2.573134 1.363138 0.000000 2.573126 2.338000 1.439838 0.000000 1.745883 2.505878 2.337989 1.363147 0.000000 2.460016 1.081607 2.216758 3.390981 3.553842 0.000000 3.623225 2.158910 1.085388 2.232264 3.359015 2.652155 0.000000 3.623204 3.359029 2.232279 1.085384 2.158911 4.372566 2.642639 0.000000 2.460000 3.553868 3.390963 2.216728 1.081609 4.573249 4.372535 2.652088 0.000000 2.260000 3.253074 4.093374 4.093219 3.252720 3.562649 5.000808 5.000579 3.562225 0.000000 3.623478 3.814484 4.076949 4.077365 3.815260 4.181727 4.671120 4.671812 4.183199 2.263882 0.000000 3.385244 4.961690 5.612143 5.080323 3.836868 5.490646 6.645609 5.807521 3.476588 2.289600 3.870547 0.000000 3.385739 3.838400 5.081687 5.612911 4.961926 3.478513 5.809162 6.646315 5.490526 2.289458 3.869100 3.947561 0.000000 C4H4Cl3SZn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.8400266 0.5440863 0.5051207 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= 2211 NPrTT= 12630 LenC2= 2125 LenP2D= 8177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 1.85D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -2161.00606681949 -2161.00606682 1 2.082398507894e+03 -7.173123653040e+03 1.926639512259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=223823346. IVT= 160101 IEndB= 160101 NGot= 419430400 MDV= 200645795 LenX= 200645795 LenY= 200599129 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 419430062 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=223667963. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 2.02D-14 2.38D-09 XBig12= 1.61D+02 5.84D+00. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.38D-09 XBig12= 3.49D+01 1.73D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.38D-09 XBig12= 7.40D-01 1.78D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.38D-09 XBig12= 4.27D-03 9.31D-03. 39 vectors produced by pass 4 Test12= 2.02D-14 2.38D-09 XBig12= 1.56D-05 5.39D-04. 39 vectors produced by pass 5 Test12= 2.02D-14 2.38D-09 XBig12= 2.57D-08 2.16D-05. 15 vectors produced by pass 6 Test12= 2.02D-14 2.38D-09 XBig12= 4.16D-11 7.38D-07. 4 vectors produced by pass 7 Test12= 2.02D-14 2.38D-09 XBig12= 1.09D-13 5.42D-08. 3 vectors produced by pass 8 Test12= 2.02D-14 2.38D-09 XBig12= 3.39D-15 1.40D-08. 1 vectors produced by pass 9 Test12= 2.02D-14 2.38D-09 XBig12= 1.30D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 258 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.837 -0.021 139.460 13.544 0.024 117.318 216.627 -0.055 216.504 33.315 0.056 171.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.500S Sun Mar 5 01:27:56 2017 -101.32937 -101.32934 -101.32451 -88.81584 -10.12654 -10.12652 -10.11295 -10.11262 -9.25924 -9.25921 -9.25446 -7.89036 -7.01843 -7.01840 -7.01510 -7.01507 -7.01472 -7.01469 -7.01380 -7.01016 -7.00993 -5.85334 -5.85012 -5.84699 -4.93107 -3.12273 -3.11773 -3.11756 -0.79797 -0.65893 -0.64342 -0.61594 -0.61040 -0.60711 -0.48704 -0.47253 -0.43815 -0.37382 -0.36417 -0.36323 -0.36090 -0.36061 -0.33491 -0.31444 -0.30799 -0.30465 -0.27611 -0.22063 -0.17474 -0.17442 -0.16594 -0.15395 -0.13989 -0.13761 -0.13517 -0.13314 -0.13109 -0.12723 0.05423 0.08006 0.10320 0.10675 0.11175 0.12060 0.12877 0.13538 0.14937 0.15027 0.15407 0.16283 0.17610 0.18143 0.18981 0.19448 0.20650 0.21040 0.21142 0.21421 0.21460 0.22378 0.23111 0.23429 0.24020 0.24381 0.25475 0.25673 0.26260 0.26584 0.26659 0.27494 0.27661 0.28271 0.29315 0.29898 0.30280 0.30774 0.32323 0.32601 0.34078 0.34390 0.36289 0.36613 0.37865 0.39885 0.41798 0.41997 0.45626 0.45705 0.46654 0.46832 0.49618 0.52309 0.53194 0.54425 0.56353 0.62412 0.65089 0.65447 0.70042 0.76495 0.78960 0.79441 0.80065 0.80451 0.80655 0.81026 0.81835 0.82028 0.82965 0.83454 0.84281 0.84406 0.85064 0.86141 0.87131 0.88791 0.91086 0.93833 0.95301 0.97798 0.98365 0.99449 1.00037 1.02838 1.03795 1.05695 1.06508 1.06599 1.06777 1.07052 1.07098 1.08081 1.10419 1.10902 1.12306 1.13795 1.14030 1.16530 1.17811 1.21039 1.21990 1.22142 1.22594 1.23568 1.26507 1.29213 1.30303 1.34107 1.34858 1.47077 1.47469 1.52320 1.55883 1.58137 1.63757 1.67425 1.75399 1.75762 1.80051 1.83335 1.94035 1.97270 2.02732 2.09031 2.11179 2.30602 2.32946 2.34723 2.35025 2.38706 2.54246 2.58589 2.72378 2.76412 2.97582 3.08317 3.14701 3.16895 3.16937 3.86426 69.10455 69.11298 69.11724 88.44335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C H H H H Zn Cl Cl Cl 0.453347 -0.428201 -0.132767 -0.132694 -0.428392 0.239237 0.175111 0.175111 0.239275 0.492380 -0.561413 -0.545435 -0.545559 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 13 S C C C C Zn Cl Cl Cl 0.453347 -0.188964 0.042345 0.042417 -0.189118 0.492380 -0.561413 -0.545435 -0.545559 -1.00000 3.25468072e+00 1.41798548e-03 -8.16597025e-01 1.54836615e+02 -2.14531619e-02 1.39459608e+02 1.35438494e+01 2.41302605e-02 1.17318433e+02 -51.3638 -47.1775 -9.8307 0.0033 0.0040 0.0041 20.5306 45.3008 54.8764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6536 42.8166 51.0478 70.9828 94.3948 98.9384 123.1878 123.2907 268.7538 279.5568 300.9597 310.2621 466.3176 559.9458 605.8392 696.4210 721.3043 729.2894 819.1226 881.6525 890.7911 916.7387 1041.8417 1109.9703 1111.1854 1281.2941 1397.0593 1479.5194 1586.4861 3208.6138 3223.2936 3279.4110 3280.9406 6.9283 6.8052 5.4503 19.5970 24.0239 37.1624 6.9062 29.5033 33.6576 10.9111 40.9638 38.1512 5.4860 3.0841 10.0238 1.2917 1.1369 7.1738 4.4915 4.3339 1.2425 1.3509 1.9952 1.1339 1.0714 1.3621 2.0212 6.7349 4.7935 1.0882 1.0946 1.0957 1.0992 0.0008 0.0074 0.0084 0.0582 0.1261 0.2143 0.0617 0.2642 1.4323 0.5024 2.1861 2.1638 0.7029 0.5697 2.1677 0.3691 0.3485 2.2480 1.7756 1.9848 0.5809 0.6689 1.2760 0.8231 0.7794 1.3175 2.3243 8.6860 7.1085 6.6010 6.7002 6.9429 6.9717 0.1907 0.6575 0.4650 0.8208 5.1365 6.6210 1.5338 32.3531 33.2888 7.9282 84.7643 76.0988 0.0678 0.9234 0.1750 2.9460 143.7972 0.0606 25.1421 0.7938 0.5516 0.0734 2.7106 3.3418 8.4647 9.6155 0.9190 17.6510 0.0071 10.5438 17.6831 1.3199 4.1209 16 6 6 6 6 1 1 1 1 30 17 17 17 0.00 -0.15 0.00 0.15 0.04 0.13 0.09 0.24 0.07 -0.09 0.24 -0.07 -0.15 0.05 -0.13 0.30 -0.01 0.23 0.17 0.39 0.13 -0.16 0.39 -0.13 -0.30 -0.01 -0.23 0.00 -0.03 0.00 0.00 -0.12 0.00 0.17 0.05 0.00 -0.17 0.05 0.00 -0.02 0.00 -0.16 -0.12 0.00 0.03 -0.24 0.00 0.26 -0.24 0.00 0.26 -0.12 0.00 0.03 -0.11 0.00 -0.01 -0.34 0.00 0.43 -0.35 0.00 0.44 -0.11 0.00 0.00 0.06 0.00 -0.03 0.20 0.00 -0.08 -0.01 0.00 0.02 -0.01 0.00 0.03 0.00 -0.09 0.00 -0.09 -0.04 0.26 -0.06 0.00 0.15 0.05 0.00 -0.15 0.09 -0.04 -0.26 -0.18 -0.04 0.49 -0.11 0.04 0.29 0.10 0.04 -0.28 0.18 -0.04 -0.49 0.00 0.07 0.00 0.00 -0.06 0.00 -0.12 0.02 0.09 0.12 0.02 -0.08 0.15 0.00 0.24 0.18 0.00 0.18 0.23 0.00 0.08 0.23 0.00 0.08 0.18 0.00 0.18 0.18 0.00 0.19 0.28 0.00 0.00 0.28 0.00 0.00 0.18 0.00 0.19 -0.09 0.00 -0.09 0.33 0.00 -0.18 -0.31 -0.12 -0.03 -0.31 0.12 -0.03 0.00 -0.21 0.00 0.14 -0.11 -0.02 0.08 0.01 -0.02 -0.08 0.01 0.02 -0.14 -0.11 0.02 0.28 -0.14 -0.08 0.16 0.09 -0.05 -0.16 0.09 0.05 -0.28 -0.14 0.08 0.00 -0.15 0.00 0.00 0.55 0.00 0.02 0.00 0.37 -0.02 -0.01 -0.37 -0.08 0.00 -0.08 -0.06 0.00 -0.08 -0.08 0.00 -0.04 -0.08 0.00 -0.04 -0.06 -0.01 -0.08 -0.05 0.00 -0.10 -0.09 0.00 -0.02 -0.09 0.00 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0.158023e+09 8.198722 18.878254 0.180630e+07 6.256791 14.406793 agoa erabiliz: ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2726 0.0036 -2.0756 8.5290 -104.5191 -108.4069 -111.7559 -0.0017 -2.0359 0.0150 3.7082 -0.1796 -3.5286 -0.0017 -2.0359 0.0150 -0.8015 -0.0913 -21.8860 33.3143 -0.0156 27.6919 -10.2989 0.0900 10.7672 0.0685 -1843.3400 -1035.7592 -863.5705 -0.1385 38.9712 0.1158 0.0172 6.2412 0.0987 -510.3280 -462.6692 -308.6411 -0.0393 -18.1763 -0.0781 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-0.00213910 0.00005028 0.00324091 -0.00016094 0.00161423 -0.00024389 0.00058436 -0.00031418 0.00018412 -0.00019532 0.00007965 -0.00003152 -0.00040441 0.00021618 0.00032681 0.00021612 -0.00028378 0.01057464 0.09425891 -0.01295376 -0.00195656 0.00688233 -0.00482740 0.00126321 -0.00185604 0.00062290 0.00043028 -0.00214131 0.00024405 -0.00198529 -0.00006324 0.00203075 0.00210856 0.00116380 -0.00057871 0.00008801 -0.00060723 0.00027317 0.00036084 0.00002976 -0.00030700 -0.00035398 0.00014726 0.00102180 -0.00084699 -0.00006530 -0.00163095 0.00073472 0.08973563 -0.00769577 -0.00265059 -0.00053663 -0.00034710 -0.00097458 0.00122429 0.00000313 0.00003123 0.00038418 0.00008368 -0.00037887 -0.00021333 -0.00021159 -0.00163037 -0.00055822 0.00002377 0.00014521 -0.00000390 0.00001023 0.00008139 -0.00006056 0.00003610 0.00008014 0.00000928 0.00018831 0.00013485 -0.00011523 -0.01109231 -0.01862458 0.00494853 0.01595253 -0.00537614 -0.00259297 -0.00031317 0.00026225 -0.00162429 0.00205995 -0.00029589 0.00133280 0.00005297 -0.00000859 0.00131465 -0.00107165 0.00108470 -0.00232511 -0.00027254 0.00010656 -0.00009973 0.00008832 -0.00025908 0.00009895 -0.00015835 -0.00034928 0.00017992 -0.00004571 -0.00014236 -0.00014228 0.00010086 -0.01674847 -0.05860578 0.01520953 0.02481381 0.07241373 0.00038864 0.00022411 -0.00040134 -0.00082033 0.00027987 -0.00024424 -0.00002825 -0.00103892 0.00012378 0.00018429 0.00000934 0.00006674 0.00014782 0.00073487 0.00031850 0.00034573 0.00021611 0.00018639 0.00019560 -0.00007187 0.00009769 0.00001408 0.00001865 -0.00000946 -0.00035848 0.00003541 0.00006414 0.00430807 0.01482855 -0.00829999 -0.00644172 -0.01767975 0.01063927 -0.00262235 0.00043528 -0.00482074 -0.00142485 -0.00012583 0.00088974 -0.00022878 0.00079965 -0.00111198 -0.00019510 -0.00043916 -0.00052739 0.00038757 0.00015984 0.00009956 -0.00017820 0.00014931 -0.00029725 0.00006895 0.00038787 -0.00008377 -0.00011550 0.00004718 0.00003169 0.00048211 -0.00061206 -0.00011629 -0.00546955 0.00008948 0.00122992 0.00133477 -0.00202707 0.00203322 0.00638253 0.00128158 -0.00079117 0.00131549 0.00058297 0.00065551 0.00028139 -0.00007154 0.00002984 0.00008250 0.00005173 0.00057471 0.00003909 0.00027357 -0.00019063 -0.00011527 0.00001354 -0.00011855 0.00005767 -0.00020415 -0.00005672 0.00002182 -0.00004708 0.00003001 -0.00004690 -0.00064981 -0.00001078 0.00015957 -0.00076152 -0.00707622 0.01130895 -0.00111207 -0.00254081 0.00419706 0.00045266 0.00891780 -0.00485612 0.00183542 -0.00995174 -0.00275942 -0.00115707 0.00225655 -0.00072650 0.00146448 -0.00027684 -0.00058150 0.00053622 -0.00132060 0.00081864 -0.00223146 -0.00068606 0.00018924 0.00002776 0.00000662 0.00038151 0.00055358 0.00003601 0.00001931 0.00026632 -0.00007873 -0.00016735 0.00042969 -0.00032950 0.00544209 0.01103666 -0.05844339 0.00108026 0.00443840 -0.00350693 0.00045824 -0.01491214 0.07779709 -0.00621765 0.00483836 0.00377924 0.00050344 -0.00034318 0.00071660 -0.00068723 0.00038046 0.00065517 -0.00067609 0.00160472 -0.00007034 -0.00154879 -0.00156213 -0.00169320 0.00017779 -0.00018521 0.00050479 -0.00008425 0.00010033 -0.00011550 0.00020051 0.00049266 -0.00021453 -0.00016902 0.00025398 0.00008354 -0.00872819 0.01232615 0.00992668 0.00171423 -0.00106045 0.00003132 0.00157839 0.00019012 0.00070161 0.01393686 0.00530130 -0.00463777 -0.00245840 0.00004181 0.00072989 -0.00100005 0.00060090 -0.00032126 -0.00048088 0.00026808 -0.00061455 0.00048049 0.00158992 0.00175965 0.00068859 -0.00027561 -0.00048758 -0.00015598 -0.00006880 -0.00011622 0.00004418 -0.00039597 -0.00029667 0.00007160 -0.00012082 -0.00009383 0.00000817 0.00932778 -0.03584307 -0.02636128 0.00008441 -0.00740908 -0.00175345 0.00068283 0.00057700 -0.00228785 -0.01703582 0.04675350 0.00336750 -0.00323286 -0.00250133 -0.00016885 0.00101624 -0.00171481 0.00046709 -0.00111703 0.00006644 0.00029266 -0.00046681 0.00081499 0.00064777 0.00136445 0.00127351 0.00059959 -0.00040125 0.00045021 -0.00001422 -0.00021734 0.00003624 -0.00017812 -0.00016861 0.00014421 -0.00022997 0.00013878 -0.00002666 0.00702383 -0.02532235 -0.02648229 0.00028306 -0.00240887 0.00096546 0.00221504 -0.00238922 -0.00550248 -0.01430538 0.03320486 0.03247653 0.03813193 0.00111979 0.00713173 0.00000097 0.00001508 -0.00001788 0.00000129 0.00000052 0.00000736 0.00000126 0.00001174 -0.00000597 0.00001567 -0.00000648 -0.00000421 0.00000057 0.00000136 0.00000050 0.00000846 0.00000429 -0.00000309 0.00000861 0.00000459 0.00000445 -0.00000712 0.00000556 -0.00000078 -0.03815586 -0.00112109 -0.00711768 0.00000755 -0.00001273 -0.00000957 -0.00001122 -0.00002240 0.00001039 -0.00000212 -0.00000022 0.00000476 -0.038131934 -0.001119786 -0.007131732 -0.000000973 -0.000015079 0.000017878 -0.000001289 -0.000000518 -0.000007360 -0.000001259 -0.000011738 0.000005972 -0.000015668 0.000006484 0.000004213 -0.000000575 -0.000001356 -0.000000503 -0.000008462 -0.000004291 0.000003091 -0.000008609 -0.000004591 -0.000004446 0.000007122 -0.000005560 0.000000777 0.038155864 0.001121088 0.007117683 -0.000007549 0.000012732 0.000009572 0.000011215 0.000022399 -0.000010387 0.000002118 0.000000216 -0.000004759 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13S3C3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;s1;s10;s10;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2017 MBESORA Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 33 C1[X(C4H4Cl3SZn)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13SC3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;/rC:;;;;;;;;;;;;; Bitartekari zentralaren dobletea base handiagoa erabiliz: Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 32 12 12 12 12 1 1 1 1 64 35 35 35 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 63.9291454 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 0 3 3 3 -13.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -19.0500000 -14.2400000 -14.2400000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "tiofenozncl3.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 10 10 10 2 5 10 3 6 4 7 5 8 9 11 12 13 1.7356 1.7356 3.1716 1.3695 1.082 1.4322 1.0852 1.3695 1.0852 1.082 2.2288 2.2399 2.2398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 1 1 1 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 5 10 10 3 6 6 4 7 7 5 8 8 4 9 9 11 12 13 12 13 13 91.5435 97.1785 97.0829 111.5705 119.6831 128.6097 112.6568 123.3533 123.9401 112.6572 123.9403 123.3527 111.5706 119.6782 128.6131 99.1745 87.6838 87.7183 119.6621 119.6692 120.4632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 5 5 10 10 2 2 10 10 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 2 2 2 2 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 3 6 3 6 4 9 4 9 11 12 13 11 12 13 4 7 4 7 5 8 5 8 1 9 1 9 0.3376 176.4457 -97.0002 79.108 -0.341 -176.4294 97.089 -78.9994 46.201 165.8822 -73.493 -46.2639 73.4174 -165.9579 -0.2518 177.2691 -175.924 1.5968 -0.0061 177.4991 -177.51 -0.0048 0.2611 175.9109 -177.2611 -1.6112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. 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. -0.00334 0.00163 0.00335 0.00707 0.01235 0.01397 0.01445 0.02165 0.02790 0.02825 0.03083 0.04004 0.04214 0.04375 0.08887 0.09011 0.09462 0.09545 0.10805 0.10921 0.10980 0.15577 0.17465 0.17992 0.22660 0.27251 0.35170 0.36552 0.36712 0.37563 0.37612 0.46334 0.50659 Angle between quadratic step and forces= 56.99 degrees. 1 2 0.00135363 0.00000074 0.00000052 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.27974 3.27973 5.99350 2.58802 2.04475 2.70642 2.05078 2.58801 2.05078 2.04475 4.21174 4.23275 4.23262 1.59774 1.69608 1.69442 1.94727 2.08886 2.24466 1.96623 2.15292 2.16316 1.96624 2.16317 2.15291 1.94727 2.08878 2.24472 1.73092 1.53037 1.53097 2.08850 2.08862 2.10248 0.00589 3.07956 -1.69297 1.38069 -0.00595 -3.07927 1.69452 -1.37880 0.80636 2.89519 -1.28270 -0.80746 1.28137 -2.89651 -0.00439 3.09393 -3.07045 0.02787 -0.00011 3.09794 -3.09813 -0.00008 0.00456 3.07022 -3.09379 -0.02812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00121 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00013 -0.00006 0.00000 0.00057 -0.00138 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00004 0.00074 -0.00085 0.00005 0.00003 0.00019 -0.00022 0.00002 0.00002 0.00138 0.00139 0.00002 0.00002 0.00054 0.00054 -0.00043 -0.00050 -0.00067 -0.00033 -0.00040 -0.00056 -0.00005 -0.00002 -0.00006 -0.00003 0.00007 -0.00002 0.00004 -0.00005 -0.00006 -0.00006 0.00003 0.00004 -0.00002 -0.00003 0.00121 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00013 -0.00006 0.00000 0.00057 -0.00138 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00004 0.00074 -0.00085 0.00005 0.00003 0.00019 -0.00022 0.00002 0.00002 0.00138 0.00139 0.00002 0.00002 0.00054 0.00054 -0.00043 -0.00050 -0.00067 -0.00033 -0.00040 -0.00056 -0.00005 -0.00002 -0.00006 -0.00003 0.00007 -0.00002 0.00004 -0.00005 -0.00006 -0.00006 0.00003 0.00004 3.27972 3.27971 5.99471 2.58805 2.04475 2.70641 2.05079 2.58802 2.05077 2.04474 4.21165 4.23288 4.23256 1.59774 1.69666 1.69304 1.94727 2.08891 2.24462 1.96622 2.15295 2.16314 1.96624 2.16314 2.15293 1.94728 2.08873 2.24476 1.73167 1.52952 1.53102 2.08853 2.08881 2.10226 0.00591 3.07958 -1.69159 1.38208 -0.00593 -3.07926 1.69506 -1.37826 0.80593 2.89469 -1.28336 -0.80778 1.28097 -2.89707 -0.00445 3.09391 -3.07052 0.02784 -0.00003 3.09793 -3.09810 -0.00014 0.00450 3.07017 -3.09376 -0.02809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004706 0.001354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.953474e-08 Grimme-D3 -0.0151389548 0.000000 1.735563 0.000000 2.575943 1.369523 0.000000 2.575938 2.331915 1.432176 0.000000 1.735561 2.487292 2.331915 1.369517 0.000000 2.458231 1.082034 2.212646 3.381175 3.538785 0.000000 3.623775 2.165084 1.085228 2.228091 3.356183 2.642199 0.000000 3.623762 3.356180 2.228091 1.085225 2.165070 4.364466 2.643999 0.000000 2.458170 3.538757 3.381181 2.212669 1.082033 4.564041 4.364482 2.642235 0.000000 3.171624 3.800931 4.409802 4.408553 3.798532 4.096902 5.165695 5.163677 4.092565 0.000000 4.157003 4.071621 4.031638 4.030466 4.069735 4.481418 4.432307 4.430273 4.478035 2.228755 0.000000 3.808153 5.130838 5.655940 5.138882 4.078324 5.665222 6.598496 5.765009 3.782458 2.239877 3.863348 0.000000 3.809234 4.082829 5.142419 5.656947 5.130357 3.789532 5.769576 6.598920 5.662831 2.239804 3.863423 3.888539 0.000000 C4H4Cl3SZn(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 251.8758 AuxInfo=1/1/N:3,4,2,5,1;11;12;13;10/E:(1,2)(3,4);;;;/CRV:1.3,2.3,3.3,4.3;;;;/rA:13SC3C3C3C3HHHHZnClClCl/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.7966426 0.4681695 0.4591270 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= 2211 NPrTT= 12630 LenC2= 2119 LenP2D= 8052. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 204 RedAO= T EigKep= 2.24D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -2161.02219880778 -2161.02219880777 0.000000000010 -2161.02219881 2 2.082298108072e+03 -7.085648834827e+03 1.883074037301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=223823346. IVT= 160101 IEndB= 160101 NGot= 419430400 MDV= 200645795 LenX= 200645795 LenY= 200599129 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 419430062 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=223667963. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 2.02D-14 2.38D-09 XBig12= 1.52D+02 4.15D+00. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.38D-09 XBig12= 3.23D+01 1.08D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.38D-09 XBig12= 4.90D-01 1.30D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.38D-09 XBig12= 5.08D-03 1.40D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.38D-09 XBig12= 2.35D-05 6.70D-04. 39 vectors produced by pass 5 Test12= 2.02D-14 2.38D-09 XBig12= 4.33D-08 2.77D-05. 13 vectors produced by pass 6 Test12= 2.02D-14 2.38D-09 XBig12= 7.91D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.38D-09 XBig12= 2.12D-13 7.49D-08. 3 vectors produced by pass 8 Test12= 2.02D-14 2.38D-09 XBig12= 5.62D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 254 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.848 0.011 140.491 20.155 0.006 129.434 173.206 0.006 217.015 43.690 0.020 198.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.900S Sun Mar 5 01:44:43 2017 -101.33898 -101.33897 -101.33667 -88.79771 -10.11137 -10.11134 -10.09516 -10.09479 -9.26908 -9.26907 -9.26679 -7.87024 -7.02851 -7.02850 -7.02631 -7.02483 -7.02482 -7.02436 -7.02434 -7.02248 -7.02204 -5.83359 -5.82987 -5.82707 -4.93331 -3.12566 -3.11947 -3.11947 -0.78009 -0.63715 -0.62783 -0.62638 -0.62053 -0.61909 -0.46698 -0.45639 -0.41874 -0.36549 -0.36418 -0.36417 -0.36376 -0.36372 -0.31803 -0.29740 -0.29048 -0.28311 -0.24929 -0.23494 -0.18107 -0.17962 -0.16608 -0.15000 -0.14796 -0.14189 -0.14128 -0.14039 -0.13846 -0.13569 0.07626 0.08247 0.10639 0.11081 0.12021 0.12155 0.13003 0.13611 0.14319 0.15113 0.15867 0.16133 0.17145 0.17262 0.18652 0.19422 0.20444 0.20599 0.20851 0.21309 0.21318 0.21754 0.22562 0.23899 0.24156 0.24781 0.24964 0.25080 0.26146 0.26294 0.26861 0.27227 0.27808 0.28106 0.29492 0.30021 0.30022 0.30440 0.30976 0.32557 0.33686 0.34799 0.36672 0.37728 0.38780 0.40122 0.42919 0.43076 0.43298 0.44736 0.45040 0.47989 0.48450 0.52221 0.52358 0.52760 0.56870 0.60394 0.65391 0.67154 0.69421 0.76637 0.77357 0.77734 0.78358 0.80046 0.80425 0.80706 0.80803 0.81360 0.81910 0.82658 0.82890 0.83101 0.84531 0.84544 0.85650 0.89713 0.90692 0.91483 0.93767 0.95753 0.98946 1.01104 1.01145 1.01788 1.03503 1.04499 1.05415 1.05544 1.05823 1.05964 1.07702 1.07793 1.09647 1.12397 1.12683 1.13811 1.14235 1.14772 1.16739 1.18641 1.21186 1.22377 1.23942 1.24967 1.26405 1.27766 1.28103 1.31710 1.34060 1.45624 1.47547 1.53319 1.57111 1.59730 1.60841 1.63018 1.75632 1.75837 1.76612 1.83282 1.93997 1.97149 2.01027 2.09295 2.13168 2.31578 2.34468 2.35965 2.36832 2.39373 2.55529 2.59571 2.73181 2.76730 2.98688 2.99410 3.09859 3.13019 3.13455 3.80453 69.00895 69.09600 69.09765 88.40490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C H H H H Zn Cl Cl Cl 0.278749 -0.423192 -0.118442 -0.117945 -0.423476 0.219488 0.168184 0.168200 0.219676 0.704122 -0.555659 -0.559909 -0.559797 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 13 S C C C C Zn Cl Cl Cl 0.278749 -0.203704 0.049742 0.050255 -0.203800 0.704122 -0.555659 -0.559909 -0.559797 -1.00000 2.34475154e+00 -5.04662123e-04 -2.67086696e-01 1.29848035e+02 1.10180801e-02 1.40490975e+02 2.01545633e+01 5.85988414e-03 1.29433755e+02 -35.4601 -0.0031 -0.0028 -0.0021 0.7382 8.7145 9.5564 28.7901 29.6856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.3541 28.7873 29.5401 37.1404 56.6306 64.3451 100.4815 100.8765 117.4550 285.4535 335.4930 338.1383 449.0917 565.3466 611.4828 680.4520 712.5138 745.6801 837.2192 871.4141 878.9604 905.6366 1054.6967 1112.4979 1113.2103 1284.1066 1405.6775 1460.9219 1567.1327 3208.5233 3223.6822 3269.5476 3271.1656 4.9932 6.2485 4.7780 20.8298 17.6046 13.2770 35.9038 38.0740 44.4003 34.8952 43.4475 43.5181 4.6957 3.0553 9.7059 1.2889 1.1222 7.1031 4.2991 1.2428 3.8199 1.4027 1.9473 1.0894 1.1466 1.3689 2.1195 6.0387 4.5975 1.0876 1.0943 1.0949 1.0989 0.0037 0.0031 0.0025 0.0169 0.0333 0.0324 0.2136 0.2283 0.3609 1.6753 2.8813 2.9316 0.5580 0.5753 2.1382 0.3516 0.3357 2.3270 1.7754 0.5560 1.7387 0.6778 1.2762 0.7944 0.8372 1.3299 2.4675 7.5936 6.6525 6.5970 6.7004 6.8962 6.9280 0.0036 1.3075 0.1668 0.9715 0.3871 0.9572 6.9132 7.2159 37.3104 2.0320 88.0603 83.3437 0.6514 0.4851 0.2031 3.3685 156.8876 0.2462 24.0871 1.5085 1.3651 0.0105 2.7854 6.0814 4.2194 8.4694 1.4551 12.7941 0.1382 9.7094 16.7237 0.3224 2.1325 16 6 6 6 6 1 1 1 1 30 17 17 17 0.00 0.09 0.00 -0.25 -0.02 0.07 -0.14 -0.12 0.04 0.14 -0.12 -0.04 0.25 -0.01 -0.07 -0.48 0.03 0.14 -0.27 -0.19 0.08 0.27 -0.19 -0.08 0.48 0.03 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 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