Gaussian 09 GINC-KIMIK2101 CBGUSER 000153703 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.6390999999998 0 1 AuxInfo=1/0/N:15,12,17,8,10,22,21,20,9,18,16,14,11,13,19,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2/rA:33ClOON2NN1N1CC3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s9;s2;s1s11;s12;s13;s14s15;s13;s4s5s16;s4s18;s6s16;s7s18;s8;s8;s10;s10;s12;s15;s17;s20;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16558.inp" -scrdir="/scratch/" chk=000153703.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153703 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 5 6 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 20 14 10 13 11 31 19 20 19 32 33 21 22 9 10 23 24 11 12 25 26 14 15 27 16 18 17 17 28 19 21 29 20 22 30 1.7253 1.4219 1.3703 1.3647 0.9728 1.3518 1.3519 1.418 1.0131 1.0125 1.1579 1.1621 1.4933 1.5309 1.0983 1.0965 1.3949 1.3948 1.0963 1.0967 1.395 1.395 1.0869 1.3884 1.3885 1.3948 1.3949 1.0861 1.3856 1.433 1.087 1.3855 1.4287 1.0863 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|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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 11 19 19 19 32 9 9 9 10 10 23 8 8 11 2 2 2 8 8 25 3 3 9 9 9 15 2 2 16 1 1 11 12 12 17 13 13 19 14 14 15 13 13 20 4 4 5 4 4 18 2 3 4 5 5 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 31 20 32 33 33 10 23 24 23 24 24 11 12 12 8 25 26 25 26 26 9 14 14 15 27 27 16 18 18 11 17 17 17 28 28 19 21 21 15 29 29 20 22 22 5 16 16 18 30 30 116.7889 108.365 116.3796 116.2978 118.6823 117.3638 112.912 108.8232 110.6531 108.9862 109.6867 105.494 120.8455 119.1539 120.0006 109.5779 109.8396 110.0708 108.9612 110.1741 108.1923 119.5021 120.4932 120.0046 119.9945 120.8891 119.1164 120.1372 119.8353 120.0274 121.077 118.9277 119.9953 120.0046 119.9918 120.0035 117.7586 120.5137 121.7277 120.0004 120.8941 119.1054 117.763 122.1139 120.1231 117.24 124.0408 118.7192 124.0306 114.3939 121.5755 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|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 A52 A53 A54 A55 6 7 6 7 21 22 21 22 16 18 16 18 8 3 8 3 -1 -1 -2 -2 179.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0075 180.0106 180.0013 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 13 10 10 31 31 20 20 19 19 32 32 33 33 10 10 23 23 24 24 9 9 9 23 23 23 24 24 24 8 8 12 12 8 8 11 11 3 3 9 9 9 9 27 27 2 2 18 18 2 2 16 16 1 1 11 11 12 12 28 28 13 13 21 21 13 13 22 22 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 10 13 13 11 11 19 19 20 20 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 8 25 26 16 18 9 14 5 16 18 30 4 16 4 16 11 12 11 12 11 12 2 25 26 2 25 26 2 25 26 3 14 3 14 15 27 15 27 1 17 1 17 17 28 17 28 19 21 19 21 20 22 20 22 15 29 15 29 14 29 14 29 4 5 4 5 4 30 4 30 179.9776 -60.3563 58.669 -90.0933 89.9994 179.8811 0.011 179.9757 -0.0084 -0.0068 -179.9833 0.528 -179.4871 -148.2066 31.7783 -90.0453 89.9891 148.8073 -31.1582 33.3331 -146.6325 -61.5042 178.2924 59.7421 59.5506 -60.6528 -179.2031 174.584 54.3806 -64.1697 0.1635 -179.9658 -179.8712 -0.0005 179.953 -0.0325 -0.0129 -179.9984 -0.1171 179.8766 -179.9865 0.0072 0.0196 179.9973 -179.9946 -0.0169 -179.9106 0.1011 -0.0035 -179.9918 179.8973 -0.1105 -0.0101 179.9821 179.9933 -0.002 -0.0005 -179.9958 -0.0129 179.9825 -179.9906 0.0048 0.0134 -179.9704 -179.9985 0.0177 0.0159 179.9907 -179.9765 -0.0016 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|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|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-06 169 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 12561 NPrTT= 64755 LenC2= 10831 LenP2D= 34735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.42D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00186 0.00454 0.01232 0.01267 0.01463 0.01678 0.01817 0.01924 0.02150 0.02155 0.02157 0.02173 0.02185 0.02216 0.02245 0.02258 0.02311 0.02312 0.02367 0.02385 0.02569 0.02857 0.03164 0.04298 0.05489 0.05593 0.06224 0.07060 0.07789 0.08086 0.09110 0.09529 0.11187 0.12607 0.13268 0.15858 0.15971 0.15988 0.16001 0.16011 0.16058 0.17819 0.20870 0.21786 0.22470 0.23439 0.24107 0.24569 0.24747 0.24979 0.25083 0.25263 0.25350 0.25565 0.26044 0.26244 0.27059 0.29808 0.30089 0.33703 0.33948 0.34030 0.34248 0.34605 0.35182 0.35210 0.35262 0.35302 0.38439 0.40539 0.40793 0.41264 0.42536 0.42991 0.44375 0.45099 0.45497 0.45528 0.46243 0.46418 0.46504 0.47364 0.47619 0.49098 0.51212 0.52464 0.53674 0.53882 0.54997 0.59153 1.26494 1.28901 RFO step: Lambda=-1.98664577D-08. 1 2 0.00095081 0.00000044 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.47662 2.82346 2.58610 2.64637 1.87916 2.59025 2.55727 2.58874 1.92479 1.92462 2.26706 2.26184 2.86984 2.90090 2.08669 2.08903 2.68605 2.67175 2.08730 2.08557 2.67215 2.67162 2.06920 2.69348 2.71263 2.65249 2.67177 2.06707 2.74518 2.69827 2.06661 2.68000 2.70296 2.06890 2.16443 1.91974 2.05309 2.05140 2.13021 2.10158 1.97137 1.92386 1.92071 1.89542 1.86309 1.88661 2.08008 2.13459 2.06831 1.83935 1.89867 1.91375 1.94482 1.94443 1.92061 2.05315 2.14744 2.08258 2.11919 2.07520 2.08864 2.22280 1.99128 2.06906 2.04830 2.09996 2.13493 2.09717 2.09662 2.08937 2.05746 2.19012 2.03545 2.06403 2.10094 2.11821 2.06687 2.10110 2.11519 2.02482 2.14845 2.10992 2.17141 2.02755 2.08422 3.26267 3.14716 3.14032 3.14821 3.00970 -1.18614 0.91502 0.12022 -3.03203 -3.11157 0.03351 3.13848 -0.00030 0.00466 -3.14051 -0.00034 3.13851 -3.14145 -0.00260 -1.42735 1.69236 2.73211 -0.43137 0.65284 -2.51064 -1.18129 3.04540 0.89302 0.95840 -1.09810 3.03272 2.98868 0.93218 -1.22019 0.00129 3.13953 -3.11925 0.01899 -3.13379 -0.01114 -0.01394 3.10871 -0.01266 3.12712 3.13248 -0.01093 0.00020 3.13485 -3.12230 0.01235 3.13931 0.01656 0.00879 -3.11396 -3.13692 0.01285 -0.00497 -3.13838 3.13685 0.00023 -0.00288 -3.13949 0.00825 -3.13837 -3.12643 0.01014 -0.00643 3.13810 3.11800 -0.02065 -0.00202 -3.13993 3.13132 -0.00659 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00007 -0.00078 -0.00080 -0.00084 0.00106 0.00098 -0.00034 -0.00036 0.00007 0.00008 0.00001 -0.00004 -0.00007 -0.00008 0.00005 0.00004 -0.00051 -0.00055 -0.00057 -0.00061 -0.00051 -0.00055 -0.00002 0.00004 0.00002 0.00000 0.00006 0.00005 -0.00003 0.00003 0.00001 -0.00011 -0.00009 -0.00007 -0.00005 0.00009 0.00010 0.00005 0.00006 0.00008 0.00002 0.00006 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00016 -0.00004 -0.00007 0.00004 0.00023 0.00027 0.00015 0.00020 -0.00002 -0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00015 -0.00014 -0.00013 -0.00008 -0.00017 -0.00012 -0.00007 0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00007 -0.00005 -0.00002 -0.00002 -0.00001 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-0.00025 0.00009 -0.00011 0.00009 0.00005 -0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00008 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00000 0.00005 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00004 -0.00006 0.00001 0.00002 -0.00003 0.00008 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00005 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00009 -0.00010 -0.00003 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00003 0.00005 -0.00059 -0.00059 -0.00062 0.00104 0.00100 -0.00022 -0.00023 0.00012 0.00001 0.00019 -0.00020 -0.00006 0.00004 0.00007 0.00017 -0.00099 -0.00108 -0.00092 -0.00100 -0.00092 -0.00100 -0.00017 -0.00013 -0.00019 -0.00022 -0.00018 -0.00024 -0.00021 -0.00018 -0.00023 -0.00017 -0.00016 -0.00009 -0.00008 0.00017 0.00018 0.00009 0.00010 0.00005 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00008 -0.00006 -0.00004 -0.00002 0.00026 0.00037 0.00023 0.00034 0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00008 -0.00019 -0.00010 -0.00021 -0.00032 0.00008 -0.00043 -0.00003 3.47651 2.82355 2.58615 2.64636 1.87916 2.59031 2.55725 2.58875 1.92479 1.92462 2.26704 2.26183 2.86986 2.90092 2.08670 2.08900 2.68604 2.67175 2.08729 2.08557 2.67217 2.67163 2.06919 2.69349 2.71255 2.65250 2.67177 2.06707 2.74511 2.69829 2.06661 2.68005 2.70296 2.06890 2.16440 1.91971 2.05307 2.05137 2.13020 2.10162 1.97130 1.92388 1.92074 1.89538 1.86317 1.88659 2.08008 2.13457 2.06833 1.83933 1.89865 1.91372 1.94484 1.94448 1.92061 2.05316 2.14742 2.08259 2.11918 2.07524 2.08862 2.22276 1.99132 2.06906 2.04834 2.09995 2.13490 2.09717 2.09662 2.08938 2.05748 2.19013 2.03543 2.06406 2.10094 2.11818 2.06688 2.10119 2.11509 2.02479 2.14844 2.10995 2.17140 2.02757 2.08421 3.26274 3.14715 3.14034 3.14826 3.00911 -1.18673 0.91440 0.12126 -3.03103 -3.11179 0.03328 3.13860 -0.00029 0.00485 -3.14070 -0.00040 3.13855 -3.14137 -0.00242 -1.42834 1.69129 2.73119 -0.43237 0.65192 -2.51164 -1.18146 3.04526 0.89284 0.95818 -1.09828 3.03248 2.98847 0.93200 -1.22042 0.00112 3.13937 -3.11934 0.01891 -3.13362 -0.01096 -0.01385 3.10880 -0.01261 3.12715 3.13252 -0.01091 0.00017 3.13482 -3.12234 0.01231 3.13923 0.01650 0.00875 -3.11398 -3.13666 0.01322 -0.00474 -3.13805 3.13687 0.00024 -0.00284 -3.13947 0.00822 -3.13839 -3.12647 0.01011 -0.00652 3.13791 3.11790 -0.02086 -0.00234 -3.13985 3.13089 -0.00662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.004027 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.315263e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 5 6 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 20 14 10 13 11 31 19 20 19 32 33 21 22 9 10 23 24 11 12 25 26 14 15 27 16 18 17 17 28 19 21 29 20 22 30 1.8398 1.4941 1.3685 1.4004 0.9944 1.3707 1.3533 1.3699 1.0186 1.0185 1.1997 1.1969 1.5187 1.5351 1.1042 1.1055 1.4214 1.4138 1.1046 1.1036 1.414 1.4138 1.095 1.4253 1.4355 1.4036 1.4138 1.0938 1.4527 1.4279 1.0936 1.4182 1.4303 1.0948 -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|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 11 19 19 19 32 9 9 9 10 10 23 8 8 11 2 2 2 8 8 25 3 3 9 9 9 15 2 2 16 1 1 11 12 12 17 13 13 19 14 14 15 13 13 20 4 4 5 4 4 18 2 3 4 5 5 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 31 20 32 33 33 10 23 24 23 24 24 11 12 12 8 25 26 25 26 26 9 14 14 15 27 27 16 18 18 11 17 17 17 28 28 19 21 21 15 29 29 20 22 22 5 16 16 18 30 30 124.0129 109.9932 117.6334 117.5365 122.0521 120.4114 112.9509 110.2293 110.0488 108.5993 106.7473 108.0948 119.18 122.303 118.5055 105.387 108.7859 109.6499 111.43 111.4075 110.043 117.637 123.0394 119.3233 121.4209 118.9003 119.67 127.3573 114.0917 118.5483 117.359 120.3186 122.3224 120.159 120.1275 119.7123 117.884 125.4849 116.6229 118.2603 120.3747 121.3644 118.4228 120.3843 121.1912 116.0137 123.0969 120.8892 124.4125 116.1703 119.4168 -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|-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|-DE/DX = 0.0 A52 A53 A54 6 7 6 21 22 21 16 18 16 8 3 8 -1 -1 -2 186.9374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3189 179.9268 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 13 10 10 31 31 20 20 19 19 32 32 33 33 10 10 23 23 24 24 9 9 9 23 23 23 24 24 24 8 8 12 12 8 8 11 11 3 3 9 9 9 9 27 27 2 2 18 18 2 2 16 16 1 1 11 11 12 12 28 28 13 13 21 21 13 13 22 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 10 13 13 11 11 19 19 20 20 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 8 25 26 16 18 9 14 5 16 18 30 4 16 4 16 11 12 11 12 11 12 2 25 26 2 25 26 2 25 26 3 14 3 14 15 27 15 27 1 17 1 17 17 28 17 28 19 21 19 21 20 22 20 22 15 29 15 29 14 29 14 29 4 5 4 5 4 30 4 172.4429 -67.961 52.4269 6.888 -173.7224 -178.2797 1.9201 179.8217 -0.0174 0.267 -179.9378 -0.0195 179.8233 -179.9917 -0.1488 -81.7809 96.9652 156.5383 -24.7156 37.405 -143.8489 -67.683 174.4884 51.1665 54.9123 -62.9163 173.7618 171.2388 53.4102 -69.9117 0.0741 179.882 -178.7199 1.0881 -179.5527 -0.6384 -0.7985 178.1158 -0.7253 179.1706 179.4777 -0.6264 0.0113 179.6135 -178.8948 0.7074 179.8695 0.949 0.5038 -178.4167 -179.7325 0.7361 -0.2848 -179.8162 179.7281 0.0132 -0.1648 -179.8797 0.4728 -179.8153 -179.1311 0.5808 -0.3685 179.8001 178.6483 -1.1832 -0.1159 -179.9049 179.4116 -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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6390999999998 AuxInfo=1/0/N:15,12,17,8,10,22,21,20,9,18,16,14,11,13,19,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2/rA:33ClOON2NN1N1CC3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s9;s2;s1s11;s12;s13;s14s15;s13;s4s5s16;s4s18;s6s16;s7s18;s8;s8;s10;s10;s12;s15;s17;s20;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415915 0.000000 2.993314 4.478252 0.000000 9.560804 4.161275 7.860936 0.000000 8.607491 4.802522 7.511781 2.364953 0.000000 5.104235 3.549810 4.568405 4.830342 3.561375 0.000000 9.748281 3.591383 7.381251 4.811227 6.735660 6.950317 0.000000 5.231429 2.413382 2.834186 6.412741 6.853441 4.676440 4.728413 0.000000 4.013934 2.937707 2.383915 6.931970 6.942667 4.134649 5.868975 1.493311 0.000000 5.924624 1.421913 3.492831 4.968083 5.519238 3.955851 3.998690 1.530920 2.520666 0.000000 2.721647 3.976396 1.364700 7.637454 7.284116 4.112429 7.090337 2.512323 1.394901 3.360171 0.000000 4.515045 3.161911 3.658046 7.082396 7.103178 4.337697 5.980118 2.490987 1.394847 3.337384 2.416000 0.000000 7.338773 1.370268 5.473277 2.791012 3.670853 3.506203 3.530697 3.690624 4.216655 2.378187 5.096479 4.404025 0.000000 1.725305 4.935807 2.395919 8.409456 7.757034 4.295292 8.210977 3.790741 2.416168 4.584035 1.394984 2.789926 5.982030 0.000000 3.994272 4.306835 4.154360 7.908952 7.587600 4.511621 7.273904 3.776565 2.416015 4.567390 2.789696 1.395004 5.404391 2.415993 0.000000 7.169178 2.390718 5.672023 2.417459 2.412212 2.590954 4.848933 4.524635 4.734339 3.223675 5.325782 4.921749 1.388370 6.010383 5.655648 0.000000 2.692656 5.072496 3.665855 8.533972 7.901132 4.491188 8.290809 4.283062 2.789856 5.079175 2.416008 2.416178 6.115618 1.394849 1.394893 6.159177 0.000000 8.658771 2.387235 6.599684 2.417400 4.146640 4.831769 2.590855 4.519642 5.308674 3.219073 6.297355 5.463345 1.388546 7.266308 6.556852 2.405212 7.380128 0.000000 8.390448 3.636077 6.933018 1.351809 1.418029 3.522587 5.318136 5.827638 6.116137 4.435830 6.671930 6.281594 2.374703 7.326302 6.972891 1.385555 7.465084 2.728641 0.000000 9.639655 3.633946 7.677444 1.351894 3.588623 5.319571 3.497854 5.824018 6.551157 4.432763 7.436603 6.695598 2.374892 8.342885 7.689868 2.728815 8.456857 1.385535 2.297604 0.000000 5.976700 2.804383 4.925705 3.722507 2.820645 1.157946 5.963759 4.425597 4.220569 3.411820 4.513444 4.424147 2.449784 4.968879 4.888094 1.433008 5.143021 3.719996 2.462025 4.161683 0.000000 9.185404 2.829857 6.922427 3.704844 5.574130 5.953963 1.162145 4.453174 5.474893 3.435774 6.621899 5.607863 2.465461 7.694180 6.841056 3.728272 7.789399 1.428710 4.156394 2.438812 4.915227 0.000000 6.039189 2.656116 3.816845 6.688718 7.404776 5.454427 4.222594 1.098265 2.120020 2.154977 3.348589 2.604584 3.955064 4.496926 3.973959 5.004388 4.744623 4.548809 6.263174 5.922032 5.097855 4.177651 0.000000 5.247241 3.356145 2.517575 7.119893 7.551489 5.364292 5.286202 1.096514 2.141822 2.162653 2.677521 3.343010 4.518626 4.042310 4.510657 5.310199 4.788349 5.260635 6.561367 6.523233 5.182557 5.114856 1.746980 0.000000 6.863221 2.069274 4.206929 4.953725 5.877651 4.863372 3.391468 2.153218 3.451326 1.096325 4.282331 4.272838 2.669755 5.577819 5.570561 3.690181 6.120280 3.045932 4.690902 4.226161 4.184351 2.973793 2.477029 2.446633 0.000000 5.457292 2.072394 3.050665 4.940140 5.100084 3.368142 4.886814 2.168969 2.779801 1.096670 3.172199 3.772060 2.661444 4.347479 4.802785 3.046122 5.040053 3.671960 4.220487 4.672291 2.960144 4.189992 3.068026 2.528061 1.776332 0.000000 5.601708 2.947026 4.544428 6.816670 7.137880 4.816062 5.269946 2.705918 2.164147 3.406781 3.406880 1.086889 4.159882 3.876720 2.145436 4.885503 3.395085 5.022442 6.181637 6.285549 4.672892 4.996875 2.416896 3.672513 4.194844 4.090117 0.000000 4.846831 4.880833 5.240448 8.270513 7.970926 5.089520 7.625198 4.643998 3.400194 5.366128 3.875788 2.154150 5.888451 3.400240 1.086092 6.132220 2.154175 6.964062 7.377463 8.051850 5.428871 7.221915 4.667339 5.448410 6.338840 5.686633 2.466796 0.000000 2.846656 6.046834 4.555734 9.307825 8.494947 5.059151 9.284832 5.369865 3.876750 6.130686 3.407040 3.395121 7.015054 2.164286 2.145303 6.940150 1.086990 8.297570 8.187874 9.316611 5.832893 8.761306 5.806293 5.857946 7.184900 6.044037 4.281675 2.466747 0.000000 10.676135 4.541042 8.613167 2.054401 4.418205 6.403850 3.510301 6.628376 7.464267 5.276008 8.403876 7.594863 3.377299 9.354348 8.634998 3.813773 9.458958 2.162358 3.256835 1.086252 5.246188 2.689295 6.619325 7.279349 4.907148 5.589009 7.100045 8.961181 10.331690 0.000000 2.377398 5.328640 0.972822 8.520418 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3.923341 2.178900 5.914084 3.412833 1.093844 7.159566 2.174511 5.780458 8.082660 6.935951 7.819934 4.830851 4.799447 5.525588 6.547191 5.749503 2.504839 0.000000 2.956478 6.213198 4.643744 9.047353 9.959490 8.900628 6.352247 5.472967 3.954682 6.225761 3.454207 3.450081 7.007928 2.172222 2.191899 7.954982 1.093602 7.184782 8.911211 8.247734 8.322420 6.614962 5.963199 5.931666 7.296451 6.020179 4.354240 2.525267 0.000000 9.677593 4.527008 8.463022 2.082491 4.405992 6.483298 3.554355 6.877019 6.977208 5.921606 7.828818 6.606145 3.446197 8.288188 7.156487 3.886335 8.002992 2.176033 3.307051 1.094816 5.305841 2.710181 6.838104 7.877513 6.272675 6.140164 6.148345 7.168769 8.625834 0.000000 2.448442 5.295172 0.994411 8.557218 8.382542 5.975406 7.749230 3.802937 3.251158 4.247315 1.975408 4.410065 6.176787 2.524103 4.681326 6.488732 3.922063 7.210185 7.740515 8.300988 6.011974 7.390412 4.828858 3.450152 4.937957 3.617451 5.371356 5.760485 4.630161 9.157137 0.000000 10.476874 5.804633 8.771336 2.463983 1.018556 4.409901 7.266704 7.893356 8.407421 6.402326 8.836153 8.781977 4.515041 9.589486 9.540684 3.363337 9.937170 4.694171 2.050425 3.812369 3.816059 6.089930 8.241063 8.483616 6.302270 6.155260 8.674122 10.002417 10.670191 4.462721 9.306896 0.000000 9.554808 5.146424 7.573657 3.270655 1.018467 2.756362 7.416134 6.886167 7.545491 5.353525 7.866098 8.176927 4.091196 8.764203 9.043801 2.683705 9.329327 4.800952 2.096365 4.414019 2.468134 6.223021 7.347803 7.297669 5.122430 5.002491 8.182862 9.671850 10.142597 5.333543 8.093995 1.767758 0.000000 0.4034442 0.1451299 0.1242994 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= 237 238 238 239 239 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 12561 NPrTT= 64755 LenC2= 10744 LenP2D= 34255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 237 238 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1406.00054596013 -1405.95752792308 0.043018037053 -1406.21780633162 -0.260278408544 -1406.22482399605 -0.007017664430 -1406.33278120684 -0.107957210787 -1406.33959515551 -0.006813948666 -1406.34007436004 -0.000479204535 -1406.34010252333 -0.000028163283 -1406.34011486854 -0.000012345220 -1406.34015732755 -0.000042459009 -1406.34015643572 0.000000891831 -1406.34015775493 -0.000001319211 -1406.34015786469 -0.000000109754 -1406.34015795624 -0.000000091550 -1406.34015796106 -0.000000004817 -1406.34015796136 -0.000000000300 -1406.34015796136 -0.000000000005 -1406.34015796138 -0.000000000024 -1406.34015796 18 1.402008999153e+03 -6.879899767155e+03 2.281351589974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.99377732e-01 1.15931142e+00 6.32094749e-01 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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.030614257 0.026859177 0.026667404 0.000840341 0.000690318 -0.034465790 0.014727917 -0.011906432 0.021965520 0.009477133 -0.003930972 -0.001787757 0.004943433 -0.029770234 0.002552932 -0.071477592 0.045408781 -0.001255886 0.002289971 -0.073743438 -0.002110982 0.004006812 -0.007188251 0.000690991 0.009442342 -0.010937053 -0.001321899 -0.017659592 -0.011522381 0.031099149 -0.002574319 0.003513924 -0.006704428 -0.000979636 -0.000098941 -0.007309072 -0.020415488 -0.007055905 0.002506084 0.016794287 -0.015212472 -0.034157694 0.000430871 -0.000230007 -0.010918728 -0.034572324 -0.000491313 -0.001551937 -0.006172562 0.005175836 -0.007642066 0.005947866 -0.027649540 -0.000910984 0.021329936 0.065051049 0.004769924 0.029750458 0.016242213 -0.001166709 0.070427356 -0.045151464 0.001066795 -0.004931902 0.068509463 0.002138826 0.004006673 -0.003142274 -0.003103488 0.001328642 0.002342803 0.007592849 0.006076084 -0.005226532 0.004777032 -0.002332760 0.006756482 0.004263676 0.004685309 -0.003783244 0.000679296 -0.000894327 0.000741094 -0.005727702 -0.004476470 0.003996360 -0.000305111 0.003682790 -0.005554863 -0.000034902 -0.012231313 0.010864548 0.012385076 0.006745559 0.001412380 0.000317707 -0.007601239 0.005030886 -0.002998128 0.073743438 0.020792412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.37964520987 -1406.37967883722 -0.000033627353 -1406.37967831470 0.000000522514 -1406.37967904224 -0.000000727538 -1406.37967907912 -0.000000036878 -1406.37967909498 -0.000000015856 -1406.37967909678 -0.000000001803 -1406.37967909687 -0.000000000089 -1406.37967909690 -0.000000000027 -1406.37967909696 -0.000000000061 -1406.37967910 10 1.400498080255e+03 -6.802164121015e+03 2.243371862435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724560 -18.833337 -18.809376 -14.050468 -14.039375 -14.024965 -14.019242 -10.028984 -10.027317 -9.987610 -9.979529 -9.976765 -9.976361 -9.976351 -9.975481 -9.963177 -9.956057 -9.930784 -9.927545 -9.921868 -9.915694 -9.915112 -9.203367 -7.028755 -7.015878 -7.015018 -1.014754 -0.989927 -0.926518 -0.864068 -0.855466 -0.838980 -0.816789 -0.786330 -0.774959 -0.743742 -0.731528 -0.687822 -0.675533 -0.643752 -0.622971 -0.597570 -0.573148 -0.561502 -0.548632 -0.530279 -0.522918 -0.504640 -0.484972 -0.469470 -0.464660 -0.461761 -0.449253 -0.432999 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0.89586 0.91342 0.87639 0.03723 0.03959 0.02984 1.17438 0.81408 0.75375 0.53891 0.86295 0.84340 0.90927 0.14717 0.11644 0.09447 1.17416 0.81402 0.74101 0.43038 0.90998 0.88146 0.88182 -0.04202 0.06689 -0.06753 1.17445 0.81398 0.77860 0.28843 0.85952 0.82412 0.84852 0.17647 0.07390 0.07433 1.17444 0.81400 0.76906 0.54269 0.86558 0.81144 0.89559 0.18111 0.19048 0.18984 1.17456 0.81358 0.78358 0.33739 0.81174 0.81532 0.91317 0.24160 0.22935 0.15678 1.17456 0.81362 0.78182 0.33642 0.80888 0.87982 0.84461 0.21650 0.17044 0.19482 0.50980 0.25336 0.50555 0.25658 0.51388 0.24164 0.51167 0.22097 0.51224 0.22951 0.51374 0.24334 0.51092 0.23270 0.51324 0.21019 0.47262 0.16355 0.48433 0.16947 0.48599 0.15371 Mulliken charges: 1 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 Cl O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.072929 -0.244293 -0.429624 -0.051638 -0.619252 -0.030686 -0.038576 -0.566493 0.399591 -0.266169 0.225621 -0.355374 0.282641 -0.287252 -0.243757 0.097338 -0.254820 0.209812 0.087663 -0.434225 -0.277061 -0.221509 0.236837 0.237870 0.244484 0.267365 0.258242 0.242925 0.256379 0.276570 0.363824 0.346201 0.360296 0.00000 3.68034981e-01 8.67527916e-01 5.92451521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9355 2.2050 1.5059 2.8293 -123.7628 -132.8424 -140.6165 11.0278 6.6327 -5.5290 8.6444 -0.4352 -8.2092 11.0278 6.6327 -5.5290 168.5150 10.2839 -15.8089 65.8625 47.9112 36.0553 15.4222 -21.8663 43.6012 2.6943 -7683.0189 -1622.5804 -2193.9508 -228.4884 -395.0756 -180.4365 -434.2132 -400.7669 -558.5172 -1385.6575 -1488.4918 -689.0360 28.8545 -46.9498 -58.4097 0 -1406.3796791 5.02E-9 1.69E-5 6.4269076,-0.3235346,-6.103373,8.1988868,4.9312481,-4.1106415 C01 [X(C15H11Cl1N4O2)] 0.368035 0.8675279 0.5924515 @ 0.000023871 -0.000025996 -0.000002669 0.000002769 -0.000021491 -0.000013530 -0.000009912 -0.000007443 -0.000001218 0.000012267 -0.000001505 -0.000032470 0.000004629 0.000015679 0.000008505 0.000009103 -0.000018595 -0.000012970 0.000006605 0.000017769 0.000002859 -0.000012844 -0.000008941 0.000014390 -0.000001209 0.000002095 -0.000021071 -0.000007014 0.000013021 0.000018378 0.000005778 -0.000010146 -0.000002354 0.000009269 0.000002904 0.000008261 0.000029161 -0.000015175 -0.000037190 -0.000031899 0.000042771 0.000014651 -0.000002457 0.000009444 -0.000013866 0.000028637 0.000012420 -0.000010918 0.000005360 0.000000061 -0.000000265 -0.000050681 0.000008571 0.000046714 -0.000047685 -0.000016811 0.000054006 0.000032452 0.000003716 0.000009820 -0.000014684 0.000011407 0.000029338 0.000002688 0.000006794 -0.000028441 0.000003941 -0.000006148 -0.000008936 0.000002554 -0.000014027 -0.000011813 -0.000000207 -0.000003723 -0.000008094 0.000001308 -0.000003399 -0.000000150 -0.000000933 0.000001006 -0.000010791 0.000001623 0.000008431 -0.000006938 0.000002648 0.000006871 -0.000003750 -0.000002918 0.000011451 -0.000002666 0.000004969 -0.000007575 0.000003439 -0.000002618 -0.000004130 0.000006729 -0.000004568 -0.000009310 0.000013007 303.6390999999998 AuxInfo=1/0/N:15,12,17,8,10,22,21,20,9,18,16,14,11,13,19,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2/rA:33ClOON2NN1N1CC3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s9;s2;s1s11;s12;s13;s14s15;s13;s4s5s16;s4s18;s6s16;s7s18;s8;s8;s10;s10;s12;s15;s17;s20;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000153703 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6390999999998 0 1 AuxInfo=1/0/N:15,12,17,8,10,22,21,20,9,18,16,14,11,13,19,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2/rA:33ClOON2NN1N1CC3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s9;s2;s1s11;s12;s13;s14s15;s13;s4s5s16;s4s18;s6s16;s7s18;s8;s8;s10;s10;s12;s15;s17;s20;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9286.inp" -scrdir="/scratch/" chk=000153703-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153703 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000050 0.094657 0.029759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.645571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.9145115968 250 584 250 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6390999999998 AuxInfo=1/0/N:15,12,17,8,10,22,21,20,9,18,16,14,11,13,19,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2/rA:33ClOON2NN1N1CC3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s9;s2;s1s11;s12;s13;s14s15;s13;s4s5s16;s4s18;s6s16;s7s18;s8;s8;s10;s10;s12;s15;s17;s20;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503824 0.000000 3.057893 4.407117 0.000000 9.451108 4.231034 7.903935 0.000000 9.663993 4.948553 7.823248 2.324336 0.000000 7.885317 4.010498 5.405125 4.812769 3.428682 0.000000 8.020480 3.481438 6.965493 4.883494 6.784294 7.226040 0.000000 5.315338 2.409569 2.812721 6.592581 6.945483 4.884978 4.993419 0.000000 4.122028 2.978262 2.414162 6.934180 7.513978 5.777012 4.796763 1.518654 0.000000 5.901529 1.494109 3.319388 5.298523 5.437521 3.458224 4.855501 1.535092 2.545769 0.000000 2.788421 3.988480 1.400400 7.605910 7.937171 5.995908 5.944627 2.536053 1.421398 3.306703 0.000000 4.627982 3.310061 3.701873 6.984617 7.976316 6.760821 3.912610 2.569056 1.413829 3.476911 2.436685 0.000000 7.303679 1.368504 5.379838 2.869945 3.728032 3.685039 3.577820 3.730775 4.201714 2.528376 5.039453 4.429726 0.000000 1.839750 4.987270 2.473849 8.261298 8.759765 7.133659 6.299021 3.833353 2.447151 4.569645 1.414042 2.788762 5.914450 0.000000 4.127844 4.477132 4.229460 7.699615 8.796485 7.787002 4.458725 3.869914 2.466106 4.703564 2.829576 1.413760 5.414696 2.418349 0.000000 7.826779 2.504296 5.780212 2.482684 2.455650 2.622763 4.926708 4.540314 5.146282 3.074252 5.745529 5.619198 1.425327 6.676234 6.572969 0.000000 2.821712 5.217142 3.760762 8.325442 9.177088 7.965312 5.684648 4.379592 2.861179 5.167698 2.468238 2.450735 6.102379 1.403640 1.413842 7.067567 0.000000 7.982786 2.353108 6.439361 2.451899 4.159854 5.000608 2.627237 4.708165 4.924333 3.776620 5.851900 4.740229 1.435462 6.503508 5.538111 2.459202 6.391086 0.000000 8.907471 3.773632 7.099819 1.370700 1.369903 3.467376 5.416737 5.955308 6.456435 4.517051 7.021858 6.780732 2.465476 7.822342 7.610797 1.452685 8.112104 2.790848 0.000000 9.017392 3.654702 7.594383 1.353251 3.558178 5.393436 3.570775 6.049294 6.263132 4.971084 7.079767 6.084740 2.451486 7.660385 6.761970 2.791662 7.539400 1.418197 2.330399 0.000000 7.690984 3.085536 5.354847 3.734982 2.797749 1.199676 6.108396 4.468993 5.267197 2.940603 5.665794 6.060073 2.536364 6.739898 7.076464 1.427865 7.393098 3.810175 2.451141 4.212588 0.000000 7.893620 2.717640 6.598967 3.744836 5.588578 6.170542 1.196913 4.681456 4.671700 4.193335 5.752409 4.102535 2.486657 6.255241 4.802458 3.774374 5.870953 1.430347 4.220405 2.481591 5.019195 0.000000 6.192637 2.579271 3.850019 6.765406 7.327361 5.487240 4.639912 1.104230 2.164563 2.158038 3.420359 2.703059 3.924098 4.588084 4.100154 4.894221 4.886089 4.712357 6.257375 6.094089 4.983904 4.480834 0.000000 5.300237 3.357515 2.499942 7.421644 7.497102 4.986680 6.092673 1.105464 2.163198 2.134605 2.698604 3.398521 4.601505 4.076105 4.579587 5.194455 4.862636 5.702596 6.643152 6.998898 4.833052 5.766826 1.788755 0.000000 6.824321 2.124927 4.025370 5.451871 5.317144 3.024773 5.483905 2.194439 3.504339 1.104554 4.245611 4.447085 2.886173 5.575160 5.737336 3.122414 6.227886 4.203557 4.542553 5.280454 2.703122 4.760964 2.533892 2.444407 0.000000 5.321832 2.135267 2.821049 5.305673 5.180104 3.039677 5.430549 2.193461 2.758764 1.103636 3.045090 3.826062 2.801787 4.239990 4.836577 3.015471 5.021442 4.103258 4.405401 5.149654 2.658439 4.688325 3.087647 2.553579 1.809318 0.000000 5.722732 3.109037 4.577135 6.718092 7.903122 6.913509 3.143170 2.773715 2.166620 3.584682 3.426978 1.094975 4.207952 3.883568 2.174914 5.527642 3.439961 4.332315 6.635175 5.704617 6.116773 3.491440 2.490031 3.723698 4.422681 4.185480 0.000000 4.995700 5.081785 5.323053 7.993562 9.326537 8.620444 4.251425 4.746450 3.452933 5.536671 3.923342 2.178900 5.914085 3.412833 1.093844 7.159567 2.174511 5.780459 8.082660 6.935951 7.819935 4.830852 4.799447 5.525588 6.547192 5.749503 2.504840 0.000000 2.956477 6.213199 4.643744 9.047354 9.959489 8.900628 6.352247 5.472967 3.954683 6.225761 3.454207 3.450081 7.007928 2.172221 2.191900 7.954982 1.093602 7.184782 8.911211 8.247735 8.322420 6.614962 5.963199 5.931666 7.296452 6.020179 4.354240 2.525268 0.000000 9.677592 4.527007 8.463022 2.082491 4.405992 6.483297 3.554354 6.877018 6.977208 5.921605 7.828818 6.606144 3.446196 8.288187 7.156486 3.886334 8.002991 2.176032 3.307051 1.094815 5.305841 2.710181 6.838103 7.877512 6.272675 6.140164 6.148344 7.168769 8.625833 0.000000 2.448442 5.295172 0.994411 8.557217 8.382542 5.975406 7.749230 3.802937 3.251157 4.247315 1.975408 4.410064 6.176786 2.524103 4.681326 6.488732 3.922063 7.210185 7.740515 8.300988 6.011973 7.390412 4.828858 3.450151 4.937957 3.617450 5.371356 5.760485 4.630161 9.157136 0.000000 10.476874 5.804633 8.771337 2.463983 1.018556 4.409901 7.266704 7.893356 8.407421 6.402326 8.836154 8.781977 4.515041 9.589486 9.540684 3.363337 9.937170 4.694171 2.050426 3.812370 3.816060 6.089931 8.241064 8.483616 6.302270 6.155261 8.674121 10.002417 10.670192 4.462721 9.306896 0.000000 9.554808 5.146424 7.573658 3.270655 1.018467 2.756363 7.416134 6.886167 7.545491 5.353525 7.866099 8.176927 4.091196 8.764204 9.043801 2.683705 9.329327 4.800952 2.096365 4.414019 2.468135 6.223022 7.347803 7.297669 5.122431 5.002492 8.182862 9.671851 10.142598 5.333543 8.093995 1.767758 0.000000 C15H11ClN4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6390999999998 AuxInfo=1/0/N:15,12,17,8,10,22,21,20,9,18,16,14,11,13,19,1,7,6,5,4,3,2/CRV:1.3,2.3,3.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,20.2/rA:33ClOON2NN1N1CC3CC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s9;s2;s1s11;s12;s13;s14s15;s13;s4s5s16;s4s18;s6s16;s7s18;s8;s8;s10;s10;s12;s15;s17;s20;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4034442 0.1451299 0.1242994 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= 12561 NPrTT= 64755 LenC2= 10744 LenP2D= 34255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.04D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 239 239 239 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1406.07280374280 -1405.99851137903 0.074292363768 -1406.23244356026 -0.233932181234 -1406.26539904293 -0.032955482667 -1406.37073824599 -0.105339203061 -1406.37905298818 -0.008314742187 -1406.37969857847 -0.000645590294 -1406.37973075331 -0.000032174838 -1406.37974299040 -0.000012237094 -1406.37966810279 0.000074887615 -1406.37966559683 0.000002505961 -1406.37966875086 -0.000003154035 -1406.37966870364 0.000000047220 -1406.37966879434 -0.000000090694 -1406.37966879853 -0.000000004194 -1406.37966879962 -0.000000001086 -1406.37966879967 -0.000000000057 -1406.37966879967 0.000000000002 -1406.37966880 18 1.400498289668e+03 -6.802164766003e+03 2.243372295938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500328524. IVT= 211024 IEndB= 211024 NGot= 2818572288 MDV= 2326150265 LenX= 2326150265 LenY= 2326087324 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127500. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.76D+02 1.37D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.75D+02 2.91D+00. 99 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.21D+00 1.47D-01. 99 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.14D-03 3.36D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 5.46D-07 6.82D-05. 21 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 6.73D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.37D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.417 15.571 256.714 4.123 -4.579 141.162 376.538 49.820 597.890 23.464 -8.359 270.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2623.300S Fri Sep 1 09:04:32 2017 -100.72455 -18.83333 -18.80938 -14.05048 -14.03937 -14.02497 -14.01923 -10.02899 -10.02732 -9.98760 -9.97952 -9.97676 -9.97636 -9.97636 -9.97547 -9.96318 -9.95605 -9.93077 -9.92754 -9.92186 -9.91568 -9.91509 -9.20336 -7.02874 -7.01587 -7.01501 -1.01475 -0.98992 -0.92652 -0.86407 -0.85547 -0.83898 -0.81678 -0.78633 -0.77496 -0.74374 -0.73153 -0.68782 -0.67553 -0.64375 -0.62297 -0.59757 -0.57315 -0.56150 -0.54863 -0.53028 -0.52292 -0.50464 -0.48497 -0.46947 -0.46466 -0.46176 -0.44925 -0.43300 -0.41798 -0.40934 -0.40151 -0.39061 -0.38436 -0.37088 -0.36500 -0.35609 -0.35302 -0.34499 -0.34096 -0.32895 -0.32810 -0.32379 -0.31552 -0.31253 -0.30892 -0.30436 -0.30191 -0.29594 -0.29490 -0.29360 -0.24585 -0.24317 -0.23063 -0.22185 -0.21089 -0.10225 -0.08254 -0.05415 -0.04931 -0.04065 -0.03845 -0.02322 -0.02210 0.02493 0.03890 0.04042 0.04794 0.07502 0.07835 0.08583 0.09374 0.10094 0.10504 0.10823 0.12426 0.13190 0.13685 0.13956 0.14977 0.15310 0.15696 0.15991 0.16887 0.17370 0.18350 0.20444 0.21367 0.22076 0.22329 0.22838 0.23748 0.24143 0.25177 0.25351 0.25875 0.26241 0.27003 0.27979 0.28668 0.29398 0.30935 0.31252 0.31901 0.32389 0.32482 0.33574 0.34202 0.35012 0.35150 0.35750 0.36112 0.36433 0.37149 0.37741 0.37848 0.38332 0.38773 0.38879 0.39315 0.39847 0.40658 0.41677 0.42263 0.43194 0.43970 0.44766 0.46005 0.46349 0.47625 0.48298 0.48948 0.50549 0.50801 0.51891 0.53199 0.53497 0.53992 0.55124 0.56690 0.58188 0.58860 0.59444 0.60851 0.62564 0.62963 0.63554 0.64959 0.65971 0.66596 0.67210 0.68191 0.69940 0.71313 0.72851 0.73482 0.74269 0.74751 0.77688 0.77942 0.83387 0.84102 0.85089 0.85477 0.87453 0.87910 0.88616 0.91427 0.92452 0.94203 0.94853 0.96209 0.96729 1.01431 1.02302 1.03253 1.04751 1.05956 1.07015 1.07242 1.09784 1.11773 1.12916 1.13761 1.14641 1.15399 1.17152 1.20996 1.21331 1.23172 1.27923 1.37665 1.38222 1.38839 1.41944 1.45538 1.48770 1.72321 1.76722 5.85680 5.89346 5.90174 8.80986 22.24755 22.28568 22.50237 22.51939 22.53621 22.56009 22.56534 22.58248 22.61687 22.64209 22.65494 22.66452 22.67672 22.71337 22.77235 31.43195 31.47883 31.49455 31.52953 41.50829 41.52739 217.71347 1-A. Mulliken charges: 1 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 Cl O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.072936 -0.244363 -0.429598 -0.051576 -0.619204 -0.030707 -0.038627 -0.566314 0.399666 -0.266033 0.225432 -0.355655 0.282635 -0.287160 -0.243736 0.097413 -0.254842 0.209715 0.087467 -0.434287 -0.277001 -0.221334 0.236796 0.237861 0.244429 0.267323 0.258387 0.242931 0.256377 0.276602 0.363827 0.346211 0.360301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N N N C C C C C C C C C C C C C C C -0.072936 -0.244363 -0.065771 -0.051576 0.087308 -0.030707 -0.038627 -0.091657 0.399666 0.245719 0.225432 -0.097269 0.282635 -0.287160 -0.000805 0.097413 0.001535 0.209715 0.087467 -0.157685 -0.277001 -0.221334 0.00000 -5.68226775e-01 -9.11693363e-01 -2.91608983e-01 2.18416826e+02 1.55711556e+01 2.56714203e+02 4.12301531e+00 -4.57928905e+00 1.41161636e+02 -8.3550 -3.5153 -0.0013 -0.0011 0.0007 4.3367 12.4103 20.4848 25.2408 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2804 20.4185 25.2047 45.9449 82.1084 91.9319 101.0462 117.4089 135.0123 160.6290 177.3832 198.1391 224.6517 237.4208 254.8453 260.9291 324.0507 327.8292 365.1582 374.2075 408.9117 430.1150 436.4764 461.2104 466.5710 467.4444 498.5212 514.5807 518.3548 525.0688 535.0209 559.1198 570.8508 599.3142 604.6080 616.9361 627.3238 676.4062 719.8962 728.6060 773.7749 785.5151 790.7564 818.6934 856.0097 905.2866 939.9057 946.2699 950.6149 971.4087 985.2021 990.1090 1046.2528 1079.8550 1107.4048 1109.6228 1167.5238 1178.3488 1220.8764 1224.0093 1224.9809 1234.7975 1278.3616 1309.1326 1318.8111 1341.7478 1345.5785 1356.5797 1390.9195 1431.9909 1434.5209 1451.6656 1467.1017 1472.5224 1479.5632 1512.5973 1572.9224 1583.8586 1612.6203 1623.3558 2148.8298 2177.6532 3009.7297 3017.0930 3075.8274 3094.4433 3148.7866 3152.7228 3162.9143 3180.5753 3496.2261 3531.1512 3681.7409 9.5197 8.4337 6.8237 8.8202 7.9317 9.2944 6.3343 8.5408 10.5054 6.3352 3.2007 4.8913 8.2277 5.5386 9.1788 5.9312 5.0688 2.6906 6.2847 5.0237 5.4703 4.4650 6.1120 3.7584 1.1970 5.3421 6.2735 5.5250 1.2273 5.5481 3.9886 1.6008 5.2046 2.6492 6.6247 5.2844 5.1528 8.9874 6.1985 3.7351 1.3714 10.1089 5.2544 4.2785 3.7807 1.3823 1.4556 6.0437 2.7051 1.4059 2.1376 2.3658 2.3372 1.9742 2.9257 3.3236 1.1684 1.1294 1.9624 3.3598 2.5346 1.3583 2.2059 1.4873 4.5575 1.4325 1.4519 3.2349 5.9103 2.6372 2.8806 1.2528 1.2905 2.5027 3.4262 6.0908 5.2881 6.8218 7.1706 1.4365 12.5955 12.6215 1.0563 1.0604 1.1029 1.1089 1.0877 1.0932 1.0924 1.0994 1.0648 1.0450 1.1053 0.0008 0.0021 0.0026 0.0110 0.0315 0.0463 0.0381 0.0694 0.1128 0.0963 0.0593 0.1131 0.2447 0.1839 0.3512 0.2379 0.3136 0.1704 0.4937 0.4145 0.5389 0.4867 0.6860 0.4710 0.1535 0.6877 0.9186 0.8620 0.1943 0.9012 0.6727 0.2949 0.9993 0.5606 1.4268 1.1850 1.1948 2.4227 1.8927 1.1683 0.4838 3.6751 1.9358 1.6896 1.6322 0.6675 0.7577 3.1885 1.4403 0.7816 1.2224 1.3665 1.5073 1.3563 2.1140 2.4111 0.9384 0.9239 1.7234 2.9658 2.2409 1.2202 2.1239 1.5018 4.6703 1.5195 1.5488 3.5075 6.7369 3.1862 3.4926 1.5555 1.6365 3.1973 4.4190 8.2106 7.7084 10.0828 10.9867 2.2304 34.2664 35.2645 5.6374 5.6870 6.1474 6.2560 6.3541 6.4019 6.4388 6.5525 7.6687 7.6771 8.8274 0.6134 0.5975 1.6551 4.3102 1.3219 0.3464 1.4935 0.6672 7.8168 3.4651 2.9267 0.3800 1.7832 2.5209 7.3059 5.1558 7.2887 4.0557 9.6141 3.3121 2.6310 7.2891 2.8018 4.0602 128.3842 3.9812 4.6339 7.0404 95.1464 6.7724 1.6859 127.6058 5.1622 58.9616 10.5228 1.3892 2.6220 2.6431 1.4337 25.7124 60.7599 12.5211 19.5107 39.5397 7.2941 2.6695 11.2735 28.2529 14.3276 6.8004 10.1325 51.2437 14.4624 22.6262 44.1075 81.3686 56.1628 14.3233 46.7903 80.6154 39.0479 3.0099 58.9866 18.3566 2.0438 49.8377 40.7597 17.1251 10.9783 50.9305 124.9748 19.2194 15.8289 32.2817 92.4876 183.4323 231.3703 5.4373 7.4972 459.4780 68.9378 62.4042 11.0919 22.1203 3.4346 20.1135 2.9455 4.8921 3.4833 5.1539 58.6900 147.6038 53.6754 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.24 -0.01 0.15 0.02 -0.01 -0.16 0.12 -0.01 0.03 -0.22 0.05 0.19 -0.20 0.04 0.16 0.02 -0.02 -0.19 -0.06 0.01 -0.04 -0.02 -0.02 -0.11 0.02 -0.02 -0.08 0.00 -0.01 -0.15 0.09 -0.02 0.00 0.00 -0.02 -0.11 -0.06 0.01 -0.06 0.14 -0.02 0.04 0.04 -0.03 -0.07 -0.08 0.01 -0.02 0.12 -0.02 0.01 -0.11 0.02 0.02 -0.17 0.03 0.11 -0.18 0.04 0.14 -0.02 0.00 -0.11 -0.08 0.01 -0.02 -0.04 -0.01 -0.12 -0.04 -0.02 -0.09 -0.03 -0.01 -0.16 0.01 -0.01 -0.14 -0.05 -0.03 -0.17 0.03 -0.03 -0.10 0.15 -0.02 0.04 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