Gaussian 09 GINC-KIMIK2065 CBGUSER 000185069 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.19309999999984 0 1 AuxInfo=1/0/N:19,17,18,14,15,10,13,16,11,9,12,7,8,4,2,3,5,6,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s1;s2s3s9;s4s7;s11;s11;s8;s14s16;s15s16;s13;s9;s10;s10;s7;s14;s15;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19499.inp" -scrdir="/scratch/" chk=000185069.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000185069 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 19 19 19 10 11 12 31 12 13 8 8 9 13 23 16 10 12 20 21 22 14 15 19 17 24 18 25 17 18 26 27 28 29 30 1.8117 1.7599 1.3668 0.9998 1.209 1.2178 1.2202 1.2207 1.4694 1.4088 1.0185 1.4781 1.5297 1.5312 1.1425 1.1136 1.1088 1.3955 1.403 1.4973 1.3964 1.097 1.3931 1.0926 1.4032 1.4058 1.0966 1.0961 1.1041 1.0994 1.0989 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 10 12 9 9 13 5 5 6 7 7 7 10 10 12 1 1 1 9 9 21 1 1 14 2 2 3 4 4 7 11 11 17 11 11 18 8 8 17 14 14 16 15 15 16 13 13 13 28 28 29 1 2 7 7 7 8 8 8 9 9 9 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 19 19 19 11 31 13 23 23 6 16 16 10 12 20 12 20 20 9 21 22 21 22 22 14 15 15 3 9 9 7 19 19 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 28 29 30 29 30 30 107.0142 112.4086 119.9376 116.7835 122.3635 124.7979 117.6364 117.5656 111.614 112.1098 108.4081 108.9602 108.6962 106.8874 109.2129 107.4882 112.6665 110.1189 111.256 105.9776 123.9246 114.5337 121.5086 120.6048 112.4363 126.9548 119.8103 125.3011 114.872 119.3834 121.6381 118.9592 119.3414 121.0009 119.6569 119.4839 119.2918 121.2242 119.2896 120.765 119.9444 119.2514 121.017 119.731 109.9123 112.3029 112.7345 106.8548 106.9359 107.7896 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 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 11 11 11 10 10 31 31 13 13 13 23 23 23 9 9 23 23 5 5 6 6 7 7 7 12 12 12 20 20 20 7 7 10 10 20 20 1 1 15 15 1 1 14 14 4 4 4 7 7 7 11 11 24 24 11 11 25 25 8 8 18 18 8 8 17 17 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 11 11 12 12 9 9 9 9 9 9 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 21 22 14 15 3 9 10 12 20 10 12 20 4 19 4 19 17 18 17 18 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 17 24 17 24 18 25 18 25 28 29 30 28 29 30 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 115.0902 -125.4568 -9.0757 -25.3475 156.7231 0.2904 179.6064 115.4067 -122.0329 -4.2797 -75.2836 47.2768 165.0301 -4.9463 176.456 -173.6402 7.7622 0.9175 -179.1869 -179.1009 0.7947 60.7233 -57.0888 -174.2856 -63.623 178.5648 61.3681 -179.7605 62.4273 -54.7695 2.5969 -178.1398 126.6505 -54.0862 -116.0585 63.2048 -178.0985 0.289 -0.308 178.0795 178.0309 -2.3002 0.0461 179.715 -2.2794 116.5305 -121.4694 176.2297 -64.9604 57.0396 0.2253 179.865 -178.2057 1.434 0.291 -179.9845 -179.3824 0.342 -179.9935 0.3638 0.113 -179.5298 179.7324 0.0043 -0.3739 179.898 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-06 157 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8489 LenP2D= 27003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00197 0.00245 0.00410 0.00655 0.00695 0.01035 0.01625 0.01730 0.01937 0.02033 0.02064 0.02088 0.02098 0.02119 0.02122 0.02147 0.02169 0.03040 0.03635 0.04148 0.04575 0.05386 0.05698 0.06401 0.06734 0.07085 0.07544 0.09856 0.11124 0.13882 0.15400 0.15777 0.15949 0.15968 0.16005 0.16019 0.16129 0.16414 0.16482 0.18619 0.19432 0.21173 0.21999 0.22622 0.22794 0.23444 0.23715 0.24165 0.24545 0.25005 0.25019 0.25115 0.25539 0.26212 0.27533 0.28201 0.29786 0.29933 0.32107 0.32225 0.32603 0.33059 0.33283 0.33527 0.33803 0.33943 0.34071 0.34120 0.34511 0.34941 0.36731 0.41166 0.41940 0.43302 0.44641 0.44992 0.45147 0.45991 0.46916 0.47972 0.50992 0.71410 0.87446 0.95185 0.96598 0.99495 RFO step: Lambda=-4.63370915D-09. 1 2 0.00049292 0.00000018 0.00000006 0.00000002 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 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 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 3.58837 3.46580 2.63656 1.88085 2.36041 2.40138 2.44413 2.44468 2.76830 2.62272 1.92926 2.79165 2.92823 2.88253 2.10189 2.07959 2.07918 2.68078 2.68592 2.87527 2.65953 2.06790 2.65607 2.06864 2.66964 2.67113 2.06567 2.06540 2.08545 2.08527 2.08471 1.81828 1.91950 2.09107 2.06393 2.12411 2.16249 2.06079 2.05990 1.96717 1.96314 1.87647 1.93465 1.83846 1.87622 1.95525 1.85913 1.90254 1.88871 1.94383 1.91216 2.16762 2.01844 2.09620 2.14081 1.97097 2.17141 2.10955 2.14747 2.02616 2.09178 2.11278 2.07804 2.09984 2.09127 2.09197 2.08097 2.07947 2.12274 2.08180 2.11589 2.08533 2.07386 2.12285 2.08638 1.90483 1.90312 1.97987 1.86983 1.90024 1.90282 2.10381 -2.11734 -0.05556 -0.55935 2.62848 0.00540 -3.13708 1.35191 -2.72855 -0.66640 -1.88479 0.31793 2.38009 -0.03255 3.11223 -3.07566 0.06912 0.00882 -3.13638 -3.13113 0.00685 1.04192 -1.00245 -3.10522 -1.17602 3.06280 0.96002 3.08291 1.03854 -1.06424 0.08533 -3.05718 2.30548 -0.83702 -1.97698 1.16370 -3.10831 -0.00397 -0.01490 3.08944 3.09830 -0.05948 0.00091 3.12632 -1.03337 1.00380 3.12784 2.10495 -2.14106 -0.01702 0.01608 3.13794 -3.08900 0.03286 0.01148 3.13755 -3.11392 0.01215 3.13435 0.01214 -0.00354 -3.12575 3.13501 0.00860 -0.01029 -3.13669 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00004 0.00005 0.00004 -0.00001 -0.00004 0.00009 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00006 -0.00007 0.00006 -0.00001 0.00016 0.00016 0.00015 -0.00020 -0.00019 0.00004 0.00010 -0.00004 -0.00005 -0.00002 -0.00021 -0.00023 -0.00019 -0.00014 -0.00018 0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 0.00010 0.00006 0.00009 0.00009 0.00005 0.00010 0.00011 0.00007 -0.00026 -0.00019 -0.00026 -0.00020 -0.00030 -0.00024 0.00002 0.00005 0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00044 0.00033 0.00035 0.00048 0.00037 0.00039 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 -0.00004 0.00004 -0.00003 0.00004 -0.00005 0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00008 -0.00011 0.00009 -0.00002 0.00041 0.00046 0.00050 -0.00061 -0.00057 -0.00002 0.00003 0.00005 0.00008 0.00005 -0.00018 -0.00016 -0.00018 -0.00017 -0.00026 0.00007 -0.00002 -0.00005 -0.00006 -0.00006 -0.00006 0.00016 0.00012 0.00007 0.00012 0.00008 0.00002 0.00017 0.00013 0.00007 -0.00011 -0.00007 -0.00005 -0.00001 -0.00010 -0.00005 0.00001 0.00006 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00048 0.00032 0.00030 0.00058 0.00042 0.00040 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 3.58841 3.46578 2.63658 1.88086 2.36041 2.40136 2.44412 2.44467 2.76831 2.62273 1.92926 2.79169 2.92820 2.88259 2.10188 2.07959 2.07918 2.68079 2.68592 2.87526 2.65953 2.06790 2.65607 2.06864 2.66963 2.67113 2.06567 2.06540 2.08544 2.08531 2.08469 1.81823 1.91951 2.09107 2.06394 2.12409 2.16250 2.06078 2.05990 1.96722 1.96316 1.87647 1.93463 1.83845 1.87619 1.95522 1.85916 1.90250 1.88875 1.94380 1.91219 2.16757 2.01851 2.09619 2.14078 1.97098 2.17142 2.10955 2.14744 2.02618 2.09179 2.11275 2.07806 2.09984 2.09125 2.09198 2.08096 2.07946 2.12276 2.08178 2.11590 2.08534 2.07385 2.12285 2.08638 1.90484 1.90306 1.97995 1.86972 1.90033 1.90279 2.10423 -2.11688 -0.05506 -0.55996 2.62791 0.00539 -3.13705 1.35196 -2.72847 -0.66634 -1.88498 0.31777 2.37990 -0.03272 3.11197 -3.07559 0.06910 0.00877 -3.13644 -3.13119 0.00679 1.04208 -1.00232 -3.10516 -1.17590 3.06288 0.96004 3.08308 1.03867 -1.06416 0.08521 -3.05724 2.30543 -0.83703 -1.97708 1.16365 -3.10829 -0.00391 -0.01492 3.08946 3.09829 -0.05950 0.00094 3.12634 -1.03290 1.00412 3.12814 2.10553 -2.14064 -0.01662 0.01608 3.13795 -3.08904 0.03283 0.01147 3.13752 -3.11392 0.01213 3.13436 0.01215 -0.00353 -3.12574 3.13500 0.00862 -0.01029 -3.13668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001983 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.906837e-09 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 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 17 18 19 19 19 10 11 12 31 12 13 8 8 9 13 23 16 10 12 20 21 22 14 15 19 17 24 18 25 17 18 26 27 28 29 30 1.8989 1.834 1.3952 0.9953 1.2491 1.2708 1.2934 1.2937 1.4649 1.3879 1.0209 1.4773 1.5496 1.5254 1.1123 1.1005 1.1003 1.4186 1.4213 1.5215 1.4074 1.0943 1.4055 1.0947 1.4127 1.4135 1.0931 1.093 1.1036 1.1035 1.1032 -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 10 12 9 9 13 5 5 6 7 7 7 10 10 12 1 1 1 9 9 21 1 1 14 2 2 3 4 4 7 11 11 17 11 11 18 8 8 17 14 14 16 15 15 16 13 13 13 28 28 29 1 2 7 7 7 8 8 8 9 9 9 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 19 19 19 11 31 13 23 23 6 16 16 10 12 20 12 20 20 9 21 22 21 22 22 14 15 15 3 9 9 7 19 19 17 24 24 18 25 25 17 18 18 16 26 26 16 27 27 28 29 30 29 30 30 104.18 109.9793 119.8098 118.2546 121.7027 123.9015 118.0748 118.0236 112.7105 112.4799 107.514 110.8472 105.3362 107.4995 112.0279 106.5203 109.0072 108.2148 111.3733 109.5585 124.1958 115.6483 120.1032 122.6592 112.9282 124.4126 120.8681 123.0412 116.0905 119.85 121.0533 119.063 120.3118 119.8208 119.8609 119.2309 119.1447 121.6241 119.2784 121.2316 119.4804 118.8235 121.6301 119.5405 109.1388 109.0408 113.4382 107.1332 108.8756 109.0234 -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 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 11 11 11 10 10 31 31 13 13 13 23 23 23 9 9 23 23 5 5 6 6 7 7 7 12 12 12 20 20 20 7 7 10 10 20 20 1 1 15 15 1 1 14 14 4 4 4 7 7 7 11 11 24 24 11 11 25 25 8 8 18 18 8 8 17 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 10 10 11 11 12 12 9 9 9 9 9 9 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 21 22 14 15 3 9 10 12 20 10 12 20 4 19 4 19 17 18 17 18 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 17 24 17 24 18 25 18 25 28 29 30 28 29 30 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 120.5396 -121.3146 -3.1836 -32.0485 150.6009 0.3097 -179.7414 77.4587 -156.3346 -38.1817 -107.9906 18.216 136.3689 -1.8651 178.3176 -176.2225 3.9602 0.5056 -179.7013 -179.4004 0.3927 59.6976 -57.436 -177.9163 -67.381 175.4853 55.0051 176.6377 59.504 -60.9762 4.8888 -175.1633 132.0942 -47.958 -113.2726 66.6752 -178.0928 -0.2273 -0.8535 177.012 177.5192 -3.4078 0.0521 179.1251 -59.208 57.5133 179.2119 120.605 -122.6737 -0.9751 0.9215 179.7908 -176.9865 1.8828 0.658 179.7686 -178.4147 0.6959 179.5849 0.6956 -0.2029 -179.0922 179.6226 0.493 -0.5895 -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 0 272.19309999999984 AuxInfo=1/0/N:19,17,18,14,15,10,13,16,11,9,12,7,8,4,2,3,5,6,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s1;s2s3s9;s4s7;s11;s11;s8;s14s16;s15s16;s13;s9;s10;s10;s7;s14;s15;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665955 0.000000 3.632003 2.238881 0.000000 5.038179 4.249105 4.861863 0.000000 6.679006 8.020630 6.522315 10.806360 0.000000 6.629964 8.561876 7.492408 11.345663 2.163072 0.000000 3.101783 2.608391 3.649361 2.274567 9.187041 9.491361 0.000000 6.000796 7.716762 6.456626 10.479895 1.220181 1.220671 8.721586 0.000000 2.728811 2.410425 2.456020 2.757896 8.093227 8.641478 1.469389 7.757300 0.000000 1.811704 3.517522 2.996158 3.774115 7.276969 7.679174 2.480957 6.849827 1.529738 0.000000 1.759865 4.383454 3.675362 6.483848 4.931917 4.930442 4.623112 4.245677 3.871629 2.871459 0.000000 3.115260 1.366825 1.209023 3.922702 7.352776 8.057734 2.489415 7.119491 1.531161 2.491308 3.716063 0.000000 4.400481 3.641000 4.703776 1.217786 10.508500 10.864219 1.408841 10.077394 2.492020 3.533898 5.967717 3.591076 0.000000 2.790292 4.420548 3.057835 6.724278 4.133369 4.726637 5.092957 3.767015 4.011298 3.183369 1.395482 3.546350 6.395967 0.000000 2.667623 5.475852 4.987443 7.670482 4.725787 4.126428 5.704194 3.763960 5.154713 4.116370 1.403048 5.004257 7.048228 2.441811 0.000000 4.523312 6.434548 5.270493 9.062771 2.312338 2.311888 7.275247 1.478125 6.352130 5.418998 2.767554 5.809402 8.631423 2.415763 2.414730 0.000000 4.067585 5.543532 4.065647 8.088338 2.738401 3.574740 6.469267 2.489055 5.372961 4.557797 2.410272 4.756285 7.779231 1.396374 2.813967 1.403179 0.000000 3.981998 6.414420 5.662199 8.889764 3.575665 2.734639 6.958559 2.488853 6.272316 5.252184 2.413469 5.922811 8.321931 2.815110 1.393106 1.405790 2.447505 0.000000 5.234736 4.450582 5.934989 2.415038 11.592654 11.757829 2.449754 11.066117 3.821405 4.755597 6.901697 4.754611 1.497327 7.512023 7.812818 9.607903 8.886508 9.139196 0.000000 3.743250 3.113139 2.807833 2.267976 8.669134 9.409240 2.127148 8.453168 1.142528 2.183109 4.764785 2.160138 2.538415 4.693400 6.101226 7.098500 5.997478 7.153499 4.022509 0.000000 2.394790 4.409331 4.043407 3.575629 8.065097 8.360110 2.725734 7.592661 2.179953 1.113623 3.621660 3.468045 3.445970 4.079287 4.697988 6.169113 5.404306 5.885553 4.598057 2.531995 0.000000 2.461709 4.012549 2.806873 4.440029 6.623927 7.260212 3.443679 6.334923 2.190757 1.108811 2.839463 2.762569 4.417289 2.706856 4.155760 4.987735 3.973311 5.074371 5.741038 2.495883 1.774656 0.000000 2.886522 2.443311 3.889851 3.196004 9.054978 9.182330 1.018548 8.499536 2.131990 2.898564 4.421003 2.713347 2.135070 5.065022 5.339291 7.056827 6.396840 6.612828 2.635464 3.024359 3.256325 3.911801 0.000000 2.999639 3.911945 2.173244 6.037346 4.792157 5.688573 4.638535 4.640513 3.371612 2.780392 2.181003 2.837456 5.851240 1.096994 3.442216 3.405882 2.153283 3.911741 7.087970 3.877438 3.754115 2.133020 4.786939 0.000000 2.777627 5.829967 5.691269 7.779691 5.689357 4.791370 5.760636 4.641031 5.471442 4.438839 2.177474 5.500738 7.051600 3.432859 1.092588 3.406264 3.906537 2.154245 7.638205 6.477714 4.851047 4.699602 5.288034 4.348623 0.000000 4.960278 5.954019 4.206294 8.518006 2.432414 3.909142 7.068678 2.699120 5.850926 5.167861 3.411464 5.110216 8.323330 2.172301 3.910437 2.169687 1.096589 3.436745 9.513476 6.323390 6.037614 4.431901 7.086187 2.488627 5.003009 0.000000 4.838324 7.344756 6.724189 9.833422 3.903861 2.422649 7.851795 2.693751 7.267006 6.227640 3.416748 6.943131 9.209121 3.911008 2.171574 2.169307 3.434359 1.096063 9.932269 8.181041 6.788614 6.105823 7.433015 5.007534 2.498545 4.331392 0.000000 6.217387 5.382637 6.765889 2.577786 12.564802 12.782341 3.382315 12.067946 4.628462 5.566922 7.891472 5.625365 2.141759 8.456828 8.831292 10.607422 9.841768 10.162677 1.104103 4.603997 5.284431 6.494342 3.709266 7.971271 8.655752 10.430912 10.965997 0.000000 5.559083 4.171228 5.965795 3.127436 11.706486 11.867886 2.802385 11.187854 4.173373 5.264750 7.139973 4.779629 2.167975 7.723486 8.018369 9.759032 9.054595 9.303833 1.099400 4.474418 5.307078 6.240411 2.719369 7.311886 7.855245 9.665218 10.080162 1.769641 0.000000 5.005165 4.910260 6.378295 3.156131 11.576843 11.548965 2.752148 10.949431 4.172182 4.802261 6.738722 5.188560 2.172860 7.530131 7.496765 9.479747 8.895869 8.864107 1.098892 4.554339 4.527621 5.863674 2.704310 7.251164 7.180340 9.623181 9.575269 1.770163 1.776080 0.000000 4.303600 0.999845 2.366368 5.165891 7.777751 8.402137 3.607645 7.549343 3.303567 4.299322 4.696747 1.977330 4.602678 4.566444 5.711413 6.381610 5.501418 6.480972 5.347784 3.930113 5.270597 4.640486 3.375379 4.090154 6.151372 5.809903 7.388876 6.261225 4.950547 5.822433 0.000000 1.0057570 0.1341239 0.1262466 -18.75027 -14.21845 -14.03583 -10.06419 -10.01727 -9.98701 -9.96740 -9.96658 -9.95972 -9.93889 -9.93785 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2.842254 1.405531 1.413504 2.467354 0.000000 5.064991 4.737846 6.115584 2.457296 11.717247 11.854671 2.469553 11.123893 3.835765 4.575369 6.858763 4.912605 1.521529 7.545626 7.778277 9.650757 8.949525 9.146427 0.000000 3.814672 3.103191 2.811508 2.480162 8.816729 9.595103 2.088982 8.575638 1.112273 2.133059 4.867277 2.141086 2.601011 4.818263 6.216381 7.225581 6.126214 7.282222 4.063530 0.000000 2.450553 4.471506 4.001925 2.637044 8.121025 8.417333 2.728630 7.602704 2.162913 1.100471 3.647785 3.468680 2.930414 4.132694 4.717812 6.189674 5.441823 5.905627 4.271073 2.427212 0.000000 2.485400 4.060443 2.729997 4.010137 6.632361 7.282849 3.460344 6.301820 2.203259 1.100256 2.806299 2.761069 4.176395 2.702044 4.120028 4.959127 3.960238 5.044145 5.602801 2.484482 1.797853 0.000000 3.431911 2.228867 3.842586 3.236133 9.575161 9.885387 1.020921 9.070602 2.145754 3.182834 4.989493 2.606839 2.111332 5.480638 6.057041 7.637869 6.846069 7.313817 2.641977 2.920013 3.564641 4.112998 0.000000 3.069046 4.106176 2.272858 5.971608 4.829372 5.771712 4.760415 4.652876 3.511194 2.879319 2.193495 3.006198 5.848097 1.094284 3.458509 3.421011 2.162027 3.935704 7.149392 4.023445 3.846044 2.188882 5.029176 0.000000 2.848800 6.433275 5.973755 7.141659 5.775446 4.840372 6.043321 4.659108 5.679483 4.508092 2.183102 5.878877 6.801703 3.450576 1.094675 3.422403 3.926541 2.169322 7.557065 6.575731 4.854131 4.653534 6.083925 4.363448 0.000000 5.063308 6.319188 4.424219 8.401174 2.434910 3.977516 7.246504 2.693330 6.016438 5.250716 3.445463 5.380058 8.330684 2.184234 3.924824 2.170383 1.093108 3.448249 9.611688 6.462177 6.085900 4.439945 7.443432 2.505998 5.019374 0.000000 4.949498 8.009961 7.064040 9.292413 3.977487 2.432619 8.152811 2.693319 7.497470 6.311781 3.453131 7.370531 9.040699 3.934907 2.186630 2.171626 3.448452 1.092964 9.931977 8.304348 6.797889 6.066943 8.191013 5.028212 2.523847 4.335212 0.000000 5.207692 5.608712 6.842178 2.778759 11.993065 11.954183 3.191003 11.311094 4.474649 4.893080 7.032632 5.675922 2.152662 7.868911 7.807048 9.834599 9.254904 9.202612 1.103574 4.738366 4.401531 5.945397 3.419820 7.595357 7.454038 9.995544 9.909146 0.000000 6.062408 5.282918 6.684446 2.767077 12.593238 12.838001 3.202366 12.060407 4.468051 5.361365 7.821747 5.499792 2.151329 8.409490 8.803553 10.594241 9.816556 10.156505 1.103478 4.465338 5.026833 6.319068 3.407725 7.919620 8.623742 10.413494 10.971083 1.775679 0.000000 5.058584 4.387054 6.090758 3.369696 11.672728 11.757176 2.581433 11.055971 4.045561 4.877812 6.832996 4.846996 2.206208 7.551485 7.701117 9.593037 8.934411 9.058960 1.103181 4.482223 4.782043 5.926926 2.306647 7.193463 7.457071 9.614282 9.819025 1.795161 1.796736 0.000000 4.590010 0.995305 2.412144 5.709377 8.336900 9.162412 3.626543 8.169604 3.302050 4.366804 5.150887 1.971344 4.932584 4.922989 6.328416 6.980750 5.954285 7.156587 5.688157 3.902813 5.303902 4.640711 3.172100 4.231915 6.794790 6.181174 8.125303 6.570365 6.198921 5.265477 0.000000 0.8530919 0.1321920 0.1223375 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8410 LenP2D= 26618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.80D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1308.25030352753 -1307.55203680444 0.698266723089 -1302.03191949166 5.520117312779 -1308.36973594581 -6.337816454145 -1308.70504831288 -0.335312367070 -1308.73649935810 -0.031451045218 -1308.77410739410 -0.037608036001 -1308.77651804025 -0.002410646154 -1308.78032170842 -0.003803668165 -1308.78049198142 -0.000170273005 -1308.78054603499 -0.000054053564 -1308.78055628405 -0.000010249065 -1308.78056667514 -0.000010391087 -1308.78056847801 -0.000001802871 -1308.78068425557 -0.000115777557 -1308.78068447060 -0.000000215035 -1308.78068442005 0.000000050554 -1308.78068453484 -0.000000114794 -1308.78068457241 -0.000000037567 -1308.78068457603 -0.000000003623 -1308.78068457628 -0.000000000251 -1308.78068457629 -0.000000000004 -1308.78068457630 -0.000000000010 -1308.78068458 23 1.304918699162e+03 -6.129206519959e+03 1.989332635410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01558172e+00 7.38594586e-01 -1.01035432e+00 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014653089 0.007016774 -0.033757840 -0.012621988 0.025079046 -0.011219563 0.049494799 -0.016990378 0.043582284 -0.025339825 -0.042605845 0.051251166 0.028511543 -0.004308036 0.093475072 0.057021442 0.010647691 -0.078503750 -0.001570703 -0.005967952 0.007393191 -0.071461613 -0.005324954 -0.012614624 -0.014098475 -0.002643983 0.012662730 -0.009197650 -0.026665878 0.018735017 0.003127117 -0.001171453 0.000084787 -0.038871794 0.005279621 -0.026914088 0.035965357 0.033273426 -0.040765185 0.000910735 -0.002233821 0.015307472 0.006370287 0.001868970 -0.007884418 -0.006697458 -0.000276287 -0.001543025 0.006894211 -0.001320668 0.010231483 0.011197112 0.002343528 -0.007727547 -0.017882759 0.004174153 -0.007847892 0.004439184 0.009456978 -0.016487057 0.001367864 0.007366237 0.002476148 0.000561901 0.004446774 -0.003835960 -0.002077163 0.002716273 -0.001715512 0.002199645 0.000888001 -0.002434817 -0.001587238 -0.000692686 -0.000640666 0.000049387 0.000275675 -0.002383145 -0.000418656 -0.000402908 0.001982380 0.002542356 -0.000791304 0.001720878 0.002582111 0.003972551 0.000730508 0.003893918 -0.000805736 -0.003063731 -0.000650558 -0.006603810 -0.000294298 0.093475072 0.022271522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1308.81232528416 -1308.81233837697 -0.000013092811 -1308.81233834852 0.000000028451 -1308.81233842125 -0.000000072735 -1308.81233844080 -0.000000019549 -1308.81233845939 -0.000000018586 -1308.81233846103 -0.000000001648 -1308.81233846110 -0.000000000062 -1308.81233846113 -0.000000000031 -1308.81233846 9 1.303682703597e+03 -6.066321117101e+03 1.958710293382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22733 0.97818 1.00745 1.07813 0.87520 1.78943 1.80711 1.79839 0.21205 0.20970 0.21102 0.58793 0.80795 0.69774 0.31577 0.83490 0.61497 1.13235 0.85940 0.95337 0.88203 1.21974 0.99706 1.23419 0.45040 0.21521 0.47952 1.13253 0.85914 0.97562 0.86340 1.04161 1.29863 1.03633 0.26144 0.45222 0.31348 1.13252 0.85921 0.97166 0.86497 1.25225 1.03612 1.08976 0.44048 0.24782 0.38063 1.13276 0.85883 0.99082 0.93072 1.31922 1.04319 0.92351 0.42681 0.37414 0.21383 1.13276 0.85883 0.99065 0.93102 1.20419 1.04246 1.03929 0.36504 0.37408 0.27721 1.15916 0.83115 0.82622 0.70528 1.00359 1.01584 1.09530 0.19999 0.19550 0.35976 1.15966 0.83047 0.89462 0.64523 1.00389 0.96244 0.94223 0.17425 0.31397 0.05062 1.17431 0.81413 0.73541 0.56555 0.84828 0.89045 0.87640 0.02479 0.08821 0.09934 1.17435 0.81414 0.71923 0.79302 0.90309 0.89311 0.83959 0.19953 0.18738 0.16641 1.17448 0.81398 0.74952 0.64396 0.84143 0.77354 0.93865 0.00364 0.25737 -0.01989 1.17468 0.81390 0.80912 0.25073 0.81521 0.82917 0.77631 0.11158 0.08578 0.15049 1.17459 0.81421 0.79714 0.22653 0.83983 0.83749 0.79028 0.08495 0.04477 0.12059 1.17436 0.81403 0.75284 0.54962 0.92661 0.76538 0.93045 -0.03767 0.22615 0.03619 1.17438 0.81409 0.75290 0.54530 0.90973 0.76870 0.93723 -0.04216 0.22853 0.13625 1.17438 0.81404 0.76833 0.35151 0.77596 0.85001 0.95177 -0.07138 0.22625 -0.22311 1.17439 0.81402 0.75610 0.56672 0.92256 0.73740 0.95152 0.10144 0.21479 0.14670 1.17439 0.81406 0.75769 0.55068 0.93839 0.74026 0.93277 0.10749 0.21480 0.11300 1.17418 0.81433 0.72616 0.71555 0.90595 0.92219 0.91296 0.19394 0.20128 0.20402 0.49879 0.19414 0.50497 0.16071 0.50614 0.20300 0.48519 0.16721 0.50823 0.20378 0.51221 0.22953 0.50621 0.20426 0.50621 0.20479 0.50313 0.23882 0.50308 0.23942 0.51002 0.27254 0.46715 0.13342 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 S O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.205700 -0.423260 -0.234377 -0.275401 -0.213825 -0.215531 -0.391796 0.022610 -0.116887 -0.689843 -0.176682 0.183022 0.269614 -0.137963 -0.224938 0.382245 -0.385640 -0.343521 -0.770560 0.307069 0.334317 0.290859 0.347604 0.287985 0.258257 0.289535 0.288994 0.258044 0.257499 0.217441 0.399428 0.00000 -2.60578477e+00 1.48246547e+00 -3.69216551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6232 3.7681 -0.9385 7.6776 -155.8754 -113.6360 -114.2867 -13.6376 1.6527 2.9199 -27.9427 14.2967 13.6460 -13.6376 1.6527 2.9199 -285.9650 67.1082 23.2463 20.7625 100.6012 -19.1841 -0.6775 10.1372 31.7921 -7.2352 -10670.2284 -497.7145 -1073.6392 -11.1423 487.5328 115.0293 -88.3653 182.9605 -140.1954 -1688.0313 -1663.4250 -258.0285 -33.0581 62.6975 61.7766 0 -1308.8123385 7.732E-9 6.473E-6 -20.7747066,10.62923,10.1454766,-10.1392125,1.2287295,2.1708555 C01 [X(C11H12N2O5S1)] -2.6057848 1.4824655 -0.3692166 @ 0.000006852 0.000003891 0.000002234 0.000007013 0.000007528 0.000001588 -0.000003194 0.000004480 -0.000001450 -0.000006317 0.000012953 -0.000003240 -0.000003360 -0.000007708 -0.000004847 -0.000005004 -0.000008045 -0.000000339 0.000001501 0.000002462 -0.000000100 0.000014021 -0.000008379 -0.000004014 -0.000006875 -0.000006424 -0.000008431 -0.000007276 -0.000003029 0.000009797 -0.000009995 -0.000004771 -0.000010622 0.000008762 0.000000961 0.000013393 -0.000002682 -0.000001762 0.000000811 0.000006009 0.000000089 -0.000000966 0.000004467 -0.000002345 0.000000537 -0.000013152 -0.000005507 -0.000002989 0.000002170 -0.000004860 -0.000000400 -0.000000263 -0.000004387 -0.000001621 0.000028198 0.000020707 -0.000004484 0.000002188 0.000004702 -0.000000512 -0.000001948 0.000001701 -0.000001027 -0.000001692 0.000000980 -0.000001677 0.000000886 0.000002385 0.000002691 0.000002912 -0.000003601 -0.000001673 -0.000003071 -0.000002263 -0.000000756 0.000000585 -0.000005287 -0.000001611 -0.000001709 -0.000006197 -0.000002286 -0.000008736 0.000001635 0.000009346 -0.000010006 0.000002592 0.000005069 -0.000005718 0.000002421 0.000006204 0.000005435 0.000005077 0.000001375 272.19309999999984 AuxInfo=1/0/N:19,17,18,14,15,10,13,16,11,9,12,7,8,4,2,3,5,6,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s1;s2s3s9;s4s7;s11;s11;s8;s14s16;s15s16;s13;s9;s10;s10;s7;s14;s15;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000185069 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.19309999999984 0 1 AuxInfo=1/0/N:19,17,18,14,15,10,13,16,11,9,12,7,8,4,2,3,5,6,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s1;s2s3s9;s4s7;s11;s11;s8;s14s16;s15s16;s13;s9;s10;s10;s7;s14;s15;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20964.inp" -scrdir="/scratch/" chk=000185069-Freq.chk nprocshared=4 mem=3GB #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 000185069 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000177 0.000052 0.104880 0.030890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.335762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.1157472936 222 516 222 74 74 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 31 31 31 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 0 272.19309999999984 AuxInfo=1/0/N:19,17,18,14,15,10,13,16,11,9,12,7,8,4,2,3,5,6,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s1;s2s3s9;s4s7;s11;s11;s8;s14s16;s15s16;s13;s9;s10;s10;s7;s14;s15;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.976931 0.000000 3.776284 2.321141 0.000000 4.506027 4.740008 5.151091 0.000000 6.838489 8.536618 6.808872 10.591597 0.000000 6.792616 9.244933 7.890097 10.978910 2.283180 0.000000 3.243136 2.632341 3.669592 2.313175 9.440965 9.819347 0.000000 6.111226 8.275970 6.760407 10.133837 1.293375 1.293670 8.966097 0.000000 2.866011 2.435483 2.457746 2.774239 8.305099 8.915424 1.464923 7.955630 0.000000 1.898884 3.620669 2.983936 3.224527 7.385652 7.812364 2.509954 6.923527 1.549551 0.000000 1.834020 4.836812 3.902216 6.051843 5.020787 5.022070 4.828202 4.281687 4.049919 2.945444 0.000000 3.326586 1.395210 1.249077 4.221450 7.708687 8.526343 2.486275 7.491317 1.525372 2.531836 4.028744 0.000000 4.103961 3.940451 4.864777 1.270754 10.507003 10.810834 1.387885 9.996450 2.468535 3.213330 5.792516 3.747430 0.000000 2.881068 4.789012 3.261833 6.487607 4.184250 4.810056 5.270152 3.781503 4.179509 3.269918 1.418606 3.821108 6.326577 0.000000 2.764132 6.058585 5.277262 7.143193 4.803950 4.179865 5.975018 3.775979 5.368627 4.199404 1.421326 5.386046 6.857553 2.460731 0.000000 4.634506 6.985276 5.572632 8.704235 2.377728 2.377340 7.520526 1.477278 6.555740 5.500208 2.804411 6.182335 8.537541 2.433331 2.426760 0.000000 4.173013 5.978717 4.314745 7.856077 2.777372 3.652389 6.669910 2.493262 5.551829 4.639170 2.445516 5.067106 7.731643 1.407365 2.832045 1.412710 0.000000 4.094775 7.034447 5.988075 8.410295 3.652562 2.775047 7.240454 2.492843 6.497470 5.341083 2.451980 6.332245 8.173810 2.842254 1.405531 1.413504 2.467354 0.000000 5.064991 4.737846 6.115585 2.457296 11.717247 11.854672 2.469553 11.123893 3.835765 4.575369 6.858763 4.912606 1.521530 7.545626 7.778277 9.650758 8.949525 9.146427 0.000000 3.814673 3.103191 2.811508 2.480162 8.816729 9.595104 2.088982 8.575638 1.112273 2.133060 4.867278 2.141087 2.601011 4.818263 6.216382 7.225582 6.126215 7.282222 4.063530 0.000000 2.450553 4.471506 4.001925 2.637044 8.121024 8.417333 2.728629 7.602703 2.162912 1.100471 3.647785 3.468680 2.930414 4.132694 4.717812 6.189674 5.441824 5.905626 4.271073 2.427212 0.000000 2.485401 4.060444 2.729997 4.010137 6.632361 7.282849 3.460344 6.301820 2.203258 1.100256 2.806299 2.761069 4.176394 2.702044 4.120029 4.959127 3.960238 5.044145 5.602801 2.484483 1.797853 0.000000 3.431910 2.228867 3.842586 3.236134 9.575160 9.885387 1.020921 9.070602 2.145754 3.182834 4.989492 2.606839 2.111332 5.480638 6.057040 7.637869 6.846069 7.313816 2.641977 2.920013 3.564640 4.112998 0.000000 3.069047 4.106176 2.272859 5.971608 4.829371 5.771713 4.760415 4.652876 3.511193 2.879319 2.193496 3.006198 5.848097 1.094285 3.458510 3.421012 2.162028 3.935705 7.149392 4.023446 3.846045 2.188882 5.029176 0.000000 2.848799 6.433275 5.973755 7.141658 5.775445 4.840372 6.043320 4.659108 5.679483 4.508091 2.183101 5.878876 6.801703 3.450576 1.094674 3.422404 3.926541 2.169321 7.557064 6.575731 4.854131 4.653534 6.083924 4.363448 0.000000 5.063308 6.319188 4.424219 8.401174 2.434909 3.977516 7.246504 2.693330 6.016438 5.250716 3.445463 5.380058 8.330684 2.184234 3.924825 2.170382 1.093108 3.448249 9.611689 6.462178 6.085900 4.439946 7.443432 2.505998 5.019373 0.000000 4.949497 8.009961 7.064040 9.292413 3.977487 2.432619 8.152811 2.693319 7.497470 6.311780 3.453130 7.370530 9.040699 3.934907 2.186630 2.171626 3.448451 1.092963 9.931977 8.304348 6.797889 6.066943 8.191012 5.028212 2.523847 4.335211 0.000000 5.207693 5.608712 6.842178 2.778760 11.993065 11.954183 3.191003 11.311094 4.474650 4.893080 7.032633 5.675923 2.152662 7.868911 7.807048 9.834600 9.254905 9.202612 1.103573 4.738367 4.401531 5.945397 3.419821 7.595357 7.454037 9.995545 9.909146 0.000000 6.062407 5.282918 6.684445 2.767077 12.593237 12.838001 3.202366 12.060406 4.468050 5.361365 7.821747 5.499792 2.151328 8.409489 8.803553 10.594241 9.816555 10.156504 1.103478 4.465338 5.026833 6.319067 3.407724 7.919620 8.623741 10.413493 10.971083 1.775679 0.000000 5.058585 4.387054 6.090758 3.369697 11.672729 11.757177 2.581434 11.055971 4.045562 4.877813 6.832997 4.846997 2.206209 7.551485 7.701118 9.593038 8.934411 9.058960 1.103181 4.482223 4.782044 5.926926 2.306648 7.193463 7.457071 9.614282 9.819025 1.795161 1.796736 0.000000 4.590010 0.995305 2.412144 5.709377 8.336900 9.162412 3.626543 8.169603 3.302050 4.366804 5.150887 1.971344 4.932584 4.922989 6.328416 6.980750 5.954285 7.156586 5.688158 3.902812 5.303901 4.640711 3.172100 4.231914 6.794789 6.181174 8.125302 6.570365 6.198920 5.265478 0.000000 C11H12N2O5S 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 0 272.19309999999984 AuxInfo=1/0/N:19,17,18,14,15,10,13,16,11,9,12,7,8,4,2,3,5,6,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1,17.1,18.1/rA:31SOO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5s6;s7;s1s9;s1;s2s3s9;s4s7;s11;s11;s8;s14s16;s15s16;s13;s9;s10;s10;s7;s14;s15;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8530918 0.1321920 0.1223375 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= 10153 NPrTT= 51794 LenC2= 8410 LenP2D= 26618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.80D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1308.26004787114 -1307.44156204866 0.818485822488 -1301.77752142857 5.664040620084 -1308.36392480060 -6.586403372029 -1308.73575308370 -0.371828283095 -1308.71655852092 0.019194562772 -1308.76645164888 -0.049893127955 -1308.80360431617 -0.037152667289 -1308.81085568238 -0.007251366214 -1308.81222436566 -0.001368683282 -1308.81235058397 -0.000126218302 -1308.81236190748 -0.000011323512 -1308.81236289350 -0.000000986025 -1308.81234722484 0.000015668666 -1308.81233746277 0.000009762065 -1308.81234870134 -0.000011238565 -1308.81234885701 -0.000000155674 -1308.81234918545 -0.000000328435 -1308.81234927349 -0.000000088041 -1308.81234928241 -0.000000008928 -1308.81234928372 -0.000000001305 -1308.81234928379 -0.000000000075 -1308.81234928384 -0.000000000042 -1308.81234928 23 1.303682693933e+03 -6.066320881701e+03 1.958710091191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921943. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.14D-14 1.04D-09 XBig12= 9.47D+02 2.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.14D-14 1.04D-09 XBig12= 5.31D+02 5.85D+00. 93 vectors produced by pass 2 Test12= 1.14D-14 1.04D-09 XBig12= 1.37D+00 1.42D-01. 93 vectors produced by pass 3 Test12= 1.14D-14 1.04D-09 XBig12= 1.35D-03 5.56D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.04D-09 XBig12= 3.41D-07 9.25D-05. 19 vectors produced by pass 5 Test12= 1.14D-14 1.04D-09 XBig12= 3.10D-11 9.43D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.04D-09 XBig12= 1.06D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.554 19.300 148.383 -1.055 16.246 112.955 546.470 49.985 336.627 0.387 74.914 234.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1892.900S 2017-10-11T04:33:34.000+02:00 -88.11725 -18.85262 -18.80601 -18.79561 -18.79557 -18.74993 -14.20680 -14.05110 -10.07936 -10.02199 -9.99667 -9.97576 -9.97327 -9.96010 -9.94274 -9.94186 -9.94042 -9.93667 -9.91789 -7.71823 -5.74156 -5.73614 -5.72774 -1.10410 -1.05872 -0.97853 -0.96617 -0.94864 -0.87409 -0.82437 -0.77334 -0.74778 -0.71226 -0.70707 -0.67764 -0.65214 -0.61509 -0.58600 -0.57183 -0.55727 -0.53827 -0.52043 -0.49610 -0.47190 -0.46451 -0.45719 -0.45437 -0.44461 -0.43686 -0.42859 -0.42487 -0.42041 -0.41504 -0.40842 -0.39382 -0.39313 -0.38212 -0.36755 -0.36402 -0.35625 -0.35258 -0.33733 -0.32727 -0.31422 -0.30885 -0.28151 -0.27457 -0.26659 -0.25789 -0.25311 -0.24260 -0.23429 -0.22384 -0.21618 -0.13531 -0.09193 -0.06988 -0.05324 -0.04207 -0.01254 -0.00469 0.00206 0.05131 0.06047 0.07223 0.08300 0.08639 0.10029 0.10330 0.11061 0.12036 0.13203 0.13500 0.14314 0.14516 0.14997 0.15309 0.15718 0.16292 0.17586 0.18227 0.19189 0.20780 0.21442 0.22353 0.22920 0.23551 0.23886 0.25091 0.25659 0.26290 0.27463 0.28455 0.29783 0.31033 0.31262 0.31864 0.32316 0.32998 0.33981 0.34448 0.35004 0.35399 0.36214 0.36992 0.37726 0.38113 0.38345 0.39103 0.40183 0.40883 0.41730 0.42289 0.43661 0.44845 0.45775 0.46601 0.47297 0.48738 0.51830 0.52610 0.53779 0.54973 0.56291 0.57026 0.57482 0.57583 0.58935 0.61128 0.61526 0.62331 0.63298 0.64721 0.66401 0.67491 0.68235 0.68855 0.70657 0.73523 0.73844 0.74780 0.76762 0.77963 0.79412 0.81597 0.82065 0.83672 0.84674 0.85109 0.88334 0.88915 0.89819 0.91291 0.93181 0.96286 0.97568 0.99939 1.01807 1.02850 1.03393 1.05300 1.07279 1.09689 1.13570 1.14550 1.15878 1.19024 1.21558 1.25090 1.28954 1.34700 1.37099 1.42831 1.44981 1.54571 1.59537 1.65851 1.68344 1.74153 5.11950 5.14252 5.26054 7.44389 22.24355 22.33926 22.39388 22.51744 22.53275 22.54311 22.58663 22.59547 22.59894 22.67959 22.75152 31.34606 31.46156 41.41546 41.45242 41.50662 41.53484 41.55636 191.69662 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 S O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.205727 -0.423273 -0.234449 -0.275386 -0.213813 -0.215525 -0.391749 0.022571 -0.117079 -0.689703 -0.177011 0.183205 0.269614 -0.137773 -0.224915 0.382397 -0.385686 -0.343601 -0.770484 0.307136 0.334321 0.290818 0.347580 0.287908 0.258266 0.289549 0.289029 0.258015 0.257463 0.217421 0.399425 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 S O O O O O N N C C C C C C C C C C C 0.205727 -0.023847 -0.234449 -0.275386 -0.213813 -0.215525 -0.044168 0.022571 0.190057 -0.064564 -0.177011 0.183205 0.269614 0.150134 0.033351 0.382397 -0.096137 -0.054571 -0.037585 0.00000 -2.65809160e+00 1.06469660e-01 -1.43102896e+00 2.96553937e+02 1.92998787e+01 1.48382719e+02 -1.05547004e+00 1.62461783e+01 1.12954572e+02 -11.4531 -4.2812 -2.7936 -0.0011 -0.0009 0.0010 16.5830 26.8754 37.7219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1851 26.8071 37.6990 51.0618 60.4240 61.7935 74.7974 76.5075 98.7797 112.9861 147.9200 176.3751 197.7226 252.0590 272.3627 295.3376 324.1336 350.1273 362.1194 412.1375 454.9728 473.9188 499.7114 502.7834 510.6054 514.3193 546.6199 598.2559 611.3182 617.7120 627.2763 653.5369 663.6158 689.2885 719.8755 722.8611 788.5314 819.1691 843.4269 858.9581 902.5984 942.1615 977.6450 983.9744 993.8696 994.3254 998.5075 1044.3873 1066.6585 1078.5657 1094.9543 1115.4144 1138.4677 1186.2049 1187.0332 1219.9458 1224.8766 1244.3882 1286.8508 1298.5230 1319.7696 1329.9180 1352.7217 1388.7808 1390.6544 1413.2801 1436.3781 1449.5564 1461.3228 1464.5905 1478.2848 1584.1860 1590.2551 1607.6994 1662.9668 2961.9810 3000.2759 3058.1071 3100.1117 3105.2180 3136.9401 3151.6893 3152.8932 3182.6752 3185.6542 3524.6298 3567.5000 8.8454 5.3531 5.1814 5.1252 1.3676 6.9876 6.3300 4.7885 5.9842 8.8645 5.3398 6.0825 6.3649 4.9455 7.1465 7.8559 5.3995 4.2416 3.3926 2.9661 3.2177 3.5507 7.6998 4.2495 6.4113 4.1468 1.3236 2.8745 3.6846 3.9589 4.2451 1.7810 5.1568 8.8188 4.4779 4.6247 9.2849 3.2868 1.2973 1.4709 2.4937 4.3482 2.5897 1.3335 1.5620 1.4952 3.0915 1.6564 3.9700 1.7844 2.8927 1.3232 2.2027 1.5488 1.4836 1.4027 3.6151 1.5106 1.7248 1.2921 1.2552 2.5795 6.1473 9.0178 1.2305 3.8226 1.1368 1.0454 1.2866 2.0150 1.6507 7.7750 6.1162 6.3329 9.2921 1.0802 1.0360 1.0580 1.0978 1.1012 1.1074 1.0910 1.0903 1.0946 1.0959 1.0644 1.0787 0.0014 0.0023 0.0043 0.0079 0.0029 0.0157 0.0209 0.0165 0.0344 0.0667 0.0688 0.1115 0.1466 0.1851 0.3123 0.4037 0.3342 0.3064 0.2621 0.2968 0.3924 0.4699 1.1328 0.6329 0.9848 0.6463 0.2330 0.6062 0.8113 0.8900 0.9841 0.4482 1.3380 2.4687 1.3672 1.4238 3.4015 1.2995 0.5437 0.6394 1.1970 2.2741 1.4584 0.7607 0.9090 0.8710 1.8160 1.0645 2.6613 1.2231 2.0434 0.9700 1.6821 1.2840 1.2317 1.2300 3.1956 1.3782 1.6829 1.2837 1.2881 2.6880 6.6276 10.2475 1.4020 4.4985 1.3818 1.2942 1.6188 2.5465 2.1253 11.4965 9.1131 9.6441 15.1401 5.5837 5.4946 5.8297 6.2164 6.2558 6.4203 6.3849 6.3858 6.5326 6.5528 7.7906 8.0888 1.1013 1.2281 0.7053 1.0281 5.4248 11.0090 1.4614 1.2977 5.7980 2.7346 9.3283 2.6803 1.3074 1.5613 3.2298 0.5855 2.1631 3.2570 0.5526 1.2095 9.3855 14.1577 17.5415 19.8147 12.8179 47.6956 93.9242 50.2851 12.0134 19.1362 26.9788 141.8081 22.9649 0.4122 8.4513 7.9194 33.9019 14.4217 9.3063 57.4518 17.9552 24.1732 52.6736 4.9862 4.2198 6.1969 10.1841 15.9617 99.1455 178.9244 8.2800 17.2275 13.3371 191.4357 9.6486 1.3795 409.2126 17.7231 78.5675 4.8980 15.6571 45.5704 57.7011 53.7265 74.1122 33.5940 31.8240 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