Gaussian 09 GINC-KIMIK2074 CBGUSER 000268241 EM64L-G09RevD.01 1-Mar-2018 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 313.6786999999998 0 1 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20909.inp" -scrdir="/scratch/" chk=000268241.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 000268241 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 R33 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 21 20 3 4 8 15 10 12 17 16 17 12 21 30 31 20 21 11 22 23 13 14 16 18 24 19 25 18 19 20 26 27 28 29 1.7021 1.4471 1.4481 1.7183 1.7311 1.4726 1.3965 1.4309 1.4017 1.3391 1.3723 1.3524 1.0178 1.0177 1.3473 1.3853 1.5137 1.1156 1.1229 1.4017 1.4017 1.4518 1.3973 1.0936 1.3979 1.0885 1.3981 1.3976 1.4142 1.0831 1.0966 1.0967 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 3 3 3 4 4 8 10 10 12 16 12 2 2 30 20 5 5 5 11 11 22 10 10 13 5 5 7 11 11 18 11 11 19 2 2 18 6 6 12 5 5 6 13 13 15 14 14 15 1 1 9 7 7 9 2 2 2 2 2 2 5 5 5 6 7 8 8 8 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 21 21 21 4 8 15 8 15 15 12 17 17 17 21 30 31 31 21 11 22 23 22 23 23 13 14 14 7 16 16 18 24 24 19 25 25 18 19 19 12 20 20 6 26 26 15 27 27 15 28 28 9 16 16 9 29 29 121.4101 105.9718 109.2986 105.9152 109.0584 103.6742 126.1242 127.4358 106.3016 105.9923 113.9101 118.3331 118.3173 109.088 118.9221 110.8961 109.1211 108.8589 111.7184 109.9223 106.1784 119.6048 120.0762 120.3162 130.2884 105.6102 124.0973 119.7344 120.1549 120.1106 119.6432 120.7053 119.6512 119.9654 119.7818 120.2517 109.7483 134.2424 116.0092 112.3276 121.7517 125.9183 119.9898 119.708 120.2983 120.0636 119.7425 120.191 118.775 120.7488 120.4762 126.5845 117.773 115.6425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 4 4 15 15 3 3 4 4 8 8 12 12 12 17 17 17 10 10 17 17 10 10 12 12 17 17 16 16 21 21 12 12 21 21 20 20 5 5 22 22 23 23 10 10 14 14 10 10 13 13 5 5 7 7 11 11 24 24 11 11 25 25 2 2 19 19 2 2 18 18 6 6 12 12 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 17 17 17 17 16 16 17 17 12 12 21 21 20 20 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 30 31 30 31 30 31 18 19 18 19 18 19 11 22 23 11 22 23 7 16 7 16 6 26 6 26 12 20 5 26 5 16 9 29 1 16 7 29 13 14 13 14 13 14 18 24 18 24 19 25 19 25 6 20 6 20 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 1 9 1 9 -3.0445 132.3996 -133.2331 2.211 112.0064 -112.5495 24.27 -155.3573 159.1143 -20.513 -88.389 91.9837 -90.2881 146.2358 30.7651 84.8394 -38.6367 -154.1074 -3.4167 177.3068 -179.3873 1.3363 -177.3371 3.2072 -1.4362 179.108 0.0265 -179.8974 0.8602 -179.7112 -178.8805 0.278 -0.1293 179.9419 -179.9946 0.01 -0.0105 179.9197 74.1714 -106.4337 -163.8576 15.5374 -46.2525 133.1425 179.5478 -0.5639 0.1543 -179.9574 -179.4675 0.3404 -0.0769 179.731 -0.8895 179.0499 179.777 -0.2836 0.0417 -179.2376 -179.8466 0.874 -0.1967 179.1879 179.9934 -0.622 -179.9413 -0.6662 -0.3158 178.9593 -179.9799 0.6383 0.3938 -178.9879 0.0491 -179.9557 -179.8713 0.124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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= 11935 NPrTT= 60500 LenC2= 9818 LenP2D= 31117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.60D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00565 0.00725 0.00940 0.01139 0.01196 0.01401 0.01477 0.01684 0.01701 0.01746 0.01807 0.01996 0.02078 0.02091 0.02096 0.02099 0.02110 0.02120 0.02121 0.02170 0.02190 0.03138 0.04071 0.04847 0.05031 0.06433 0.09792 0.10414 0.10799 0.11187 0.12842 0.13327 0.15862 0.15992 0.15999 0.16000 0.16000 0.16002 0.16076 0.16970 0.18794 0.21999 0.22216 0.22305 0.23223 0.23622 0.24072 0.24665 0.24972 0.24988 0.24995 0.25003 0.25019 0.25356 0.25966 0.27337 0.31179 0.31866 0.32161 0.33351 0.34045 0.34063 0.34300 0.34397 0.34968 0.34988 0.35620 0.35711 0.39401 0.41557 0.41840 0.42042 0.42396 0.43280 0.44695 0.45433 0.45493 0.45722 0.46009 0.46589 0.46643 0.49470 0.51943 0.53314 0.55251 0.57991 0.97041 RFO step: Lambda=-2.74509506D-06. 1 2 3 0.00094095 0.00000152 0.00000000 0.00000845 0.00000833 0.00000833 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 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 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 D71 D72 D73 D74 D75 D76 3.41448 3.07741 3.07850 3.47299 3.55918 2.79951 2.63493 2.65484 2.65421 2.54119 2.56621 2.57710 1.95326 1.95333 2.53995 2.59678 2.88368 2.08535 2.08652 2.68247 2.67638 2.72006 2.66537 2.07120 2.66974 2.07184 2.65364 2.64981 2.66999 2.05714 2.06840 2.06839 2.06444 2.16026 1.86271 1.87622 1.85794 1.87528 1.79988 2.19168 2.24000 1.85122 1.81532 1.96572 1.89004 1.88786 1.97914 2.07342 1.97485 1.88077 1.85440 1.93536 1.92604 1.88862 2.08955 2.10297 2.09053 2.23680 1.84043 2.20595 2.10222 2.08555 2.09540 2.10610 2.09509 2.08197 2.06314 2.05924 2.16033 1.93004 2.35663 1.99651 1.98773 2.12423 2.17122 2.05532 2.12492 2.10253 2.05169 2.12850 2.10262 2.06337 2.10402 2.11579 2.20892 2.04524 2.02900 0.07841 2.22992 -2.25940 -0.10789 2.05252 -2.07915 0.38760 -2.72196 2.74800 -0.36156 -1.57663 1.59700 -1.58360 2.55345 0.53245 1.52860 -0.61754 -2.63853 -0.01738 3.12572 -3.13499 0.00812 -3.12519 0.02055 -0.00847 3.13726 0.00075 -3.14023 0.00474 -3.14112 -3.12935 0.01042 -0.00984 3.14035 -3.14096 0.00343 0.00343 3.13650 1.26209 -1.89697 -2.90549 0.21864 -0.81302 2.31111 3.14067 0.00574 0.01641 -3.11851 -3.13974 -0.00556 -0.01562 3.11856 -0.00575 3.13537 3.13733 -0.00474 -0.00260 -3.11311 3.13229 0.02178 0.00104 3.11341 -3.13320 -0.02082 -3.12037 -0.00944 -0.01281 3.09811 3.12121 0.00838 0.01358 -3.09925 -0.00055 3.13817 -3.14152 -0.00279 0.00026 -0.00014 -0.00016 0.00011 0.00062 0.00003 0.00004 -0.00007 -0.00001 0.00001 -0.00005 0.00007 -0.00014 -0.00014 -0.00019 -0.00003 -0.00003 0.00002 0.00005 -0.00006 -0.00003 0.00015 0.00009 -0.00001 0.00011 -0.00003 -0.00015 -0.00016 -0.00009 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00008 0.00004 0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00004 0.00007 0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00010 -0.00012 0.00021 -0.00005 0.00012 -0.00007 0.00001 0.00005 -0.00006 -0.00010 0.00001 0.00009 -0.00010 0.00001 0.00009 -0.00002 -0.00009 0.00010 -0.00007 0.00000 0.00007 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00007 -0.00010 0.00019 -0.00015 0.00014 -0.00003 -0.00013 0.00020 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00006 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00009 -0.00007 0.00010 0.00001 -0.00028 -0.00027 -0.00179 0.00039 0.00001 -0.00003 0.00012 0.00003 0.00003 0.00001 -0.00004 -0.00019 -0.00019 0.00004 0.00006 -0.00016 0.00011 0.00004 -0.00001 -0.00005 0.00004 -0.00007 0.00001 -0.00009 0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00006 -0.00001 -0.00029 0.00004 -0.00012 0.00000 0.00048 -0.00002 0.00009 -0.00007 -0.00018 -0.00015 0.00206 0.00218 0.00211 0.00003 -0.00019 0.00024 -0.00007 0.00008 -0.00021 0.00017 -0.00002 0.00006 -0.00005 -0.00010 -0.00002 0.00012 0.00003 -0.00001 -0.00002 0.00000 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1.88719 1.97914 2.07345 1.97458 1.88087 1.85479 1.93539 1.92609 1.88831 2.08947 2.10279 2.09080 2.23697 1.84039 2.20583 2.10212 2.08556 2.09549 2.10597 2.09513 2.08206 2.06282 2.05886 2.16103 1.92985 2.35706 1.99628 1.98768 2.12455 2.17095 2.05494 2.12492 2.10291 2.05132 2.12848 2.10304 2.06323 2.10377 2.11618 2.20864 2.04519 2.02936 0.07755 2.22833 -2.26005 -0.10927 2.05185 -2.08056 0.38726 -2.72250 2.74812 -0.36163 -1.57690 1.59652 -1.58377 2.55333 0.53245 1.52767 -0.61841 -2.63930 -0.01773 3.12602 -3.13472 0.00904 -3.12463 0.02063 -0.00856 3.13669 0.00213 -3.13867 0.00395 -3.14142 -3.13106 0.00795 -0.00493 3.13624 -3.13767 0.00287 -0.00017 -3.14135 1.26259 -1.89624 -2.90502 0.21934 -0.81288 2.31148 3.14060 0.00561 0.01613 -3.11887 -3.13954 -0.00537 -0.01520 3.11897 -0.00720 3.13377 3.13650 -0.00572 -0.00236 -3.11333 3.13260 0.02163 0.00052 3.11361 -3.13370 -0.02062 -3.12092 -0.00955 -0.01318 3.09820 3.12190 0.00838 0.01408 -3.09944 -0.00212 3.14054 3.14029 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000624 0.000083 0.003304 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.486554e-06 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 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 18 19 21 20 3 4 8 15 10 12 17 16 17 12 21 30 31 20 21 11 22 23 13 14 16 18 24 19 25 18 19 20 26 27 28 29 1.8069 1.6285 1.6291 1.8378 1.8834 1.4814 1.3943 1.4049 1.4045 1.3447 1.358 1.3637 1.0336 1.0337 1.3441 1.3742 1.526 1.1035 1.1041 1.4195 1.4163 1.4394 1.4105 1.096 1.4128 1.0964 1.4042 1.4022 1.4129 1.0886 1.0946 1.0945 1.0925 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 A52 A53 A54 3 3 3 4 4 8 10 10 12 16 12 2 2 30 20 5 5 5 11 11 22 10 10 13 5 5 7 11 11 18 11 11 19 2 2 18 6 6 12 5 5 6 13 13 15 14 14 15 1 1 9 7 7 9 2 2 2 2 2 2 5 5 5 6 7 8 8 8 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 21 21 21 4 8 15 8 15 15 12 17 17 17 21 30 31 31 21 11 22 23 22 23 23 13 14 14 7 16 16 18 24 24 19 25 25 18 19 19 12 20 20 6 26 26 15 27 27 15 28 28 9 16 16 9 29 29 123.7735 106.7255 107.4994 106.4522 107.4458 103.1253 125.5742 128.3424 106.0669 104.0103 112.6277 108.2911 108.1666 113.3961 118.7981 113.1503 107.7604 106.2492 110.8877 110.3537 108.2101 119.7224 120.4914 119.7787 128.1592 105.4489 126.3918 120.4484 119.4932 120.0573 120.6707 120.0398 119.2882 118.2092 117.9856 123.7777 110.583 135.0252 114.3918 113.8886 121.7094 124.4016 117.761 121.7488 120.466 117.553 121.9543 120.4714 118.2226 120.5512 121.226 126.5617 117.1836 116.253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D71 D72 D73 D74 D75 3 3 4 4 15 15 3 3 4 4 8 8 12 12 12 17 17 17 10 10 17 17 10 10 12 12 17 17 16 16 21 21 12 12 21 21 20 20 5 5 22 22 23 23 10 10 14 14 10 10 13 13 5 5 7 7 11 11 24 24 11 11 25 25 2 2 19 19 2 2 18 18 6 6 12 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 8 8 8 8 8 8 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 17 17 17 17 16 16 17 17 12 12 21 21 20 20 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 30 31 30 31 30 31 18 19 18 19 18 19 11 22 23 11 22 23 7 16 7 16 6 26 6 26 12 20 5 26 5 16 9 29 1 16 7 29 13 14 13 14 13 14 18 24 18 24 19 25 19 25 6 20 6 20 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 1 9 1 4.4927 127.7652 -129.4541 -6.1816 117.601 -119.1266 22.208 -155.9566 157.449 -20.7156 -90.3342 91.5012 -90.7336 146.3019 30.5071 87.5824 -35.3822 -151.1769 -0.9961 179.0908 -179.6216 0.4652 -179.0602 1.1773 -0.4855 179.7519 0.043 -179.9219 0.2718 -179.973 -179.2988 0.5972 -0.5636 179.929 -179.9639 0.1967 0.1967 -180.2919 72.3121 -108.6884 -166.4725 12.527 -46.5829 132.4166 179.9471 0.3289 0.9404 -178.6777 -179.894 -0.3186 -0.8951 178.6802 -0.3292 179.6436 179.7556 -0.2715 -0.149 -178.3678 179.4669 1.2482 0.0594 178.3853 -179.5191 -1.1932 -178.7838 -0.5411 -0.7338 177.5089 178.8321 0.4802 0.778 -177.5739 -0.0316 179.804 180.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 313.6786999999998 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.185186 0.000000 10.626450 1.447054 0.000000 11.217085 1.448051 2.524857 0.000000 4.977063 6.709222 7.342423 7.454243 0.000000 3.294521 8.042605 8.782415 8.806354 2.301445 0.000000 4.545935 7.463903 7.639195 8.520821 2.512339 3.645832 0.000000 9.755721 1.718265 2.532736 2.532558 6.994145 7.862696 7.773226 0.000000 2.630639 9.122274 9.291349 10.275137 4.109092 3.761351 2.445711 9.036460 0.000000 6.419459 6.036062 6.654835 6.649945 1.472555 3.719031 3.155912 6.658875 5.254925 0.000000 7.069811 4.522418 5.184648 5.177803 2.459610 4.436659 3.820332 5.204844 5.890360 1.513680 0.000000 4.023991 7.278709 7.707886 8.218516 1.396456 2.334040 1.372339 7.455728 2.738004 2.557950 3.365911 0.000000 7.099492 4.013976 4.341343 4.992552 3.150155 4.991467 3.570656 4.697192 5.605710 2.520366 1.401683 3.530173 0.000000 7.987155 4.013049 4.988430 4.323154 3.438502 5.096653 5.171796 4.722551 7.111368 2.526408 1.401731 4.546877 2.431687 0.000000 8.849027 1.731064 2.597358 2.594310 5.026173 6.528171 5.926747 2.712071 7.732317 4.305006 2.791357 5.673978 2.420763 2.421766 0.000000 2.712685 8.084007 8.606433 9.018675 2.269134 1.401698 2.494985 7.982265 2.397549 3.707146 4.450060 1.451816 4.674260 5.426394 6.562814 0.000000 4.574449 7.232983 8.051026 7.873867 1.430885 1.339146 3.615109 7.261225 4.522406 2.603361 3.362872 2.262580 4.191557 3.915856 5.637652 2.189148 0.000000 8.037270 2.714565 2.961502 3.854961 4.420363 6.032750 4.800116 3.490160 6.633783 3.804951 2.420755 4.786822 1.397316 2.802283 1.398084 5.788219 5.273751 0.000000 8.829910 2.711706 3.844300 2.938323 4.630041 6.120750 6.082690 3.523672 7.943966 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00913 1.10090 0.89503 1.79381 1.80345 1.79120 0.22754 0.22661 0.22760 0.81523 0.93968 0.78350 0.74160 0.93066 0.67222 0.74090 1.22759 0.97473 1.00652 1.15758 0.38590 1.80072 1.80094 1.79772 0.20792 0.20701 0.20890 0.75948 0.76612 0.72137 0.44993 0.23314 0.41983 1.13253 0.85905 0.95758 1.01736 1.22670 1.02958 1.15734 0.45660 0.32105 0.39921 1.13253 0.85905 0.95732 1.01682 1.10656 1.08861 1.21883 0.36883 0.35519 0.45812 1.15925 0.83095 0.83174 0.70889 1.03611 1.01538 1.01908 0.23036 0.15780 0.16074 1.15982 0.83025 0.89231 0.76566 0.93821 0.90023 1.06507 0.13028 0.07378 0.27416 1.15973 0.83034 0.88517 0.73796 0.99366 0.89945 1.04094 0.20799 0.00756 0.25910 1.15925 0.83120 0.82433 0.79908 1.21535 0.99336 0.90726 0.59804 0.28033 0.20973 1.15975 0.83034 0.88819 0.72953 0.99770 1.03490 0.89624 0.22359 0.21572 -0.02448 1.17426 0.81419 0.72564 0.76122 0.81873 0.94992 0.88936 0.06514 0.23506 0.16853 1.17439 0.81397 0.76093 0.35741 0.88014 0.92278 0.79275 -0.11311 -0.25153 0.12626 1.17430 0.81412 0.76766 0.27610 0.84941 0.83907 0.89208 0.11455 -0.00318 0.11671 1.17435 0.81398 0.75332 0.56196 0.91163 0.92354 0.79536 0.11700 0.06814 0.21972 1.17436 0.81402 0.75283 0.54879 0.89540 0.94004 0.79482 0.07762 0.20584 0.20346 1.17423 0.81389 0.75084 0.53796 0.87041 0.94008 0.86453 -0.02132 0.00246 0.16958 1.17427 0.81400 0.75900 0.34641 0.88701 0.87151 0.85913 0.02406 -0.00542 0.15888 1.17446 0.81416 0.78385 0.43970 0.85372 0.91111 0.78729 0.14641 0.15016 0.12739 1.17437 0.81399 0.75398 0.54528 0.88875 0.95642 0.77525 -0.03220 0.19306 0.16390 1.17437 0.81400 0.75416 0.54082 0.91966 0.91611 0.78509 0.09328 0.01963 0.20712 1.17434 0.81403 0.75902 0.61920 0.84691 0.89214 0.84664 0.14500 0.19260 0.02765 1.17448 0.81424 0.78345 0.48677 0.79744 0.88288 0.86919 0.19961 0.17059 0.17864 0.50740 0.25455 0.49895 0.23440 0.51090 0.20561 0.51772 0.23394 0.51196 0.21493 0.50825 0.21258 0.50810 0.21168 0.50833 0.23890 0.48659 0.16327 0.48663 0.16334 0.0117 3.1698 0.1135 3.1719 -185.0417 -126.3575 -131.7503 2.5705 20.4838 6.3886 -37.3252 21.3590 15.9662 2.5705 20.4838 6.3886 133.2964 84.7911 31.9087 -10.4431 41.9221 -28.8979 -40.4951 -0.6469 12.4771 -22.7585 -12679.4467 -1302.9155 -1052.5300 188.1658 435.5091 74.3233 -54.3408 200.0357 -16.8877 -2193.3449 -1797.0766 -370.1028 137.5427 121.8908 39.0887 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 0 313.6786999999998 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.569508 0.000000 10.980569 1.628498 0.000000 11.723289 1.629073 2.873236 0.000000 5.053781 6.917489 7.576030 7.731318 0.000000 3.372322 8.353338 9.111993 9.204165 2.304802 0.000000 4.641220 7.600350 7.749318 8.743196 2.475496 3.646920 0.000000 10.203147 1.837829 2.784287 2.779813 7.251176 8.219177 8.001685 0.000000 2.714452 9.332719 9.450108 10.597988 4.081871 3.770806 2.445556 9.342633 0.000000 6.501747 6.193120 6.853113 6.854040 1.481435 3.734541 3.098306 6.868976 5.217168 0.000000 7.224214 4.667207 5.381050 5.378610 2.510133 4.529199 3.789766 5.406558 5.902748 1.525977 0.000000 4.096281 7.501900 7.926192 8.526589 1.394345 2.337974 1.357978 7.746689 2.708948 2.557780 3.415024 0.000000 7.252569 4.143181 4.487225 5.212947 3.203608 5.088691 3.552541 4.895623 5.618808 2.547847 1.419504 3.588066 0.000000 8.207521 4.140215 5.207312 4.478847 3.521685 5.252130 5.167476 4.901603 7.171678 2.554934 1.416280 4.630583 2.453119 0.000000 9.068604 1.883434 2.836177 2.835657 5.078465 6.672346 5.913233 2.914960 7.787727 4.309905 2.783947 5.741383 2.409642 2.407242 0.000000 2.802921 8.354592 8.872000 9.383682 2.255062 1.404548 2.497075 8.318569 2.402465 3.699630 4.511020 1.439395 4.742938 5.540010 6.669405 0.000000 4.650311 7.500470 8.350705 8.215730 1.404881 1.344740 3.566713 7.568967 4.495757 2.598187 3.431032 2.236553 4.257746 4.049707 5.741970 2.166933 0.000000 8.236640 2.831886 3.099597 4.088258 4.496326 6.175099 4.805558 3.680913 6.682131 3.848951 2.456339 4.870258 1.410455 2.837769 1.404245 5.896775 5.381382 0.000000 9.098756 2.827030 4.079913 3.086822 4.733542 6.314761 6.110198 3.688780 8.045640 3.857014 2.458262 5.691956 2.842049 1.412764 1.402217 6.563591 5.220137 2.475398 0.000000 1.806863 9.236294 9.577722 10.400225 3.557176 2.603219 2.835205 9.115179 1.344084 4.918408 5.664832 2.397474 5.635963 6.786123 7.644950 1.412898 3.571595 6.718741 7.720079 0.000000 4.000203 8.558937 8.577229 9.814949 3.616197 4.116514 1.363743 8.805802 1.374159 4.437721 5.077992 2.264714 4.682066 6.441193 6.984758 2.738525 4.439194 5.795295 7.305109 2.339733 0.000000 7.068061 6.669058 7.486247 7.093086 2.099939 4.041847 4.042981 7.384300 6.039885 1.103518 2.178792 3.359557 3.454745 2.656149 4.818162 4.301305 2.768426 4.626364 4.062730 5.606065 5.351702 0.000000 6.728618 6.650617 7.088534 7.373940 2.080663 4.343775 2.743682 7.488593 5.069672 1.104138 2.172507 2.665791 2.769307 3.342927 4.803450 4.001828 3.386775 4.128933 4.540029 5.028454 4.087057 1.788407 0.000000 6.734230 5.008646 5.086569 6.191767 3.140980 4.983306 2.718345 5.692679 4.809717 2.740939 2.179036 3.106442 1.096030 3.443095 3.410550 4.346223 4.348911 2.176981 3.937961 5.038355 3.757577 3.794750 2.628941 0.000000 8.463797 4.997899 6.178675 5.064642 3.705599 5.283863 5.695015 5.695378 7.644794 2.763747 2.182319 4.992007 3.447668 1.096371 3.403749 5.788853 3.991024 3.934074 2.171035 7.128344 6.992582 2.411972 3.632691 4.349170 0.000000 5.526049 7.478061 8.504280 7.993888 2.183210 2.155808 4.563251 7.538540 5.579895 2.905745 3.598826 3.273863 4.660790 3.835757 5.766174 3.225077 1.088593 5.667270 5.007810 4.610761 5.508966 2.707495 3.848975 4.972079 3.517051 0.000000 8.547477 2.938172 2.638977 4.409610 5.274167 6.853592 5.132924 3.706600 6.848207 4.739669 3.458620 5.409765 2.193655 3.931633 2.174525 6.413206 6.201335 1.094550 3.456392 7.047770 5.940106 5.600365 4.874141 2.535514 5.027780 6.591061 0.000000 9.962867 2.930860 4.395330 2.616556 5.625813 7.072334 7.164011 3.720591 9.061700 4.750681 3.460713 6.669480 3.935901 2.197885 2.172751 7.462743 5.953706 3.456755 1.094545 8.661447 8.365079 4.771547 5.477759 5.031723 2.528616 5.575049 4.342682 0.000000 4.813267 8.907629 8.730521 10.221276 4.544869 5.208342 2.101069 9.244441 2.099964 5.159038 5.703186 3.262103 5.121311 7.102637 7.426852 3.830256 5.479863 6.139062 7.884194 3.306004 1.092456 6.104533 4.638773 4.085505 7.727557 6.534216 6.124087 8.968219 0.000000 10.397634 2.374524 2.695421 3.498023 7.785816 8.703942 8.257789 1.033623 9.466687 7.474360 6.028126 8.122236 5.310064 5.703405 3.564162 8.677309 8.159921 4.036295 4.545319 9.339418 8.941646 8.090963 8.013766 5.964456 6.570492 8.235885 3.778038 4.683970 9.292975 0.000000 10.898085 2.372896 3.490488 2.688251 7.898201 8.786224 8.853269 1.033657 10.192142 7.493208 6.043793 8.501039 5.709839 5.334600 3.574825 9.018111 8.100298 4.546753 4.060518 9.876799 9.695898 7.893264 8.183852 6.577810 5.986317 7.945694 4.675438 3.810535 10.183350 1.727809 0.000000 0.5761789 0.0987867 0.0960373 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= 228 228 228 228 228 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 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= 11935 NPrTT= 60500 LenC2= 9706 LenP2D= 30661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1743.50292857167 -1743.43442372054 0.068504851124 -1743.91571016033 -0.481286439782 -1743.96485011476 -0.049139954430 -1744.05620756732 -0.091357452564 -1744.06095569677 -0.004748129455 -1744.06167697071 -0.000721273935 -1744.06188713815 -0.000210167437 -1744.06190390494 -0.000016766797 -1744.06185690716 0.000046997783 -1744.06185820008 -0.000001292916 -1744.06185792290 0.000000277179 -1744.06186004284 -0.000002119947 -1744.06186017757 -0.000000134727 -1744.06186018521 -0.000000007642 -1744.06186018560 -0.000000000389 -1744.06186018565 -0.000000000044 -1744.06186018563 0.000000000015 -1744.06186019 18 1.739387648489e+03 -7.775348177342e+03 2.456003637382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203112 IEndB= 203112 NGot= 402653184 MDV= 402527475 LenX= 402527475 LenY= 402466518 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61908585e-03 1.24710884e+00 4.46402951e-02 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 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.030950403 -0.002688161 -0.035788058 0.089305995 0.001227285 -0.072633044 -0.032688436 -0.153130185 0.098718027 -0.122353021 0.136731162 -0.012323476 0.007799885 0.002099896 -0.005927654 0.003161809 0.002695429 -0.008190997 -0.011340944 0.013839908 -0.000525526 0.006598114 -0.014760840 -0.043842837 -0.003930647 -0.004025498 0.009226943 0.001952116 0.004941039 0.014171330 0.007283284 0.008915326 0.005204314 0.012473708 -0.007977109 -0.004208068 0.001683328 -0.006450703 0.002053539 -0.001655122 0.000232374 -0.000165416 0.050259650 0.023142814 0.017382140 -0.013526988 0.006867890 0.009589654 0.002553571 -0.016658103 0.017257032 -0.000522095 -0.016563993 0.002178941 -0.011441206 0.011137649 -0.008621151 -0.028889023 0.004350529 0.031314688 0.009449942 -0.005834791 -0.005762052 0.000835354 -0.006852568 -0.003242478 0.001509563 0.001424239 -0.011645363 0.000948931 -0.000206852 0.001161063 0.000956162 0.004644934 0.000120762 -0.001177890 0.002947276 -0.001232022 -0.001512603 0.000934322 -0.000211865 -0.000865728 -0.001812222 0.000562515 -0.001069847 0.005837725 -0.004707458 0.005201962 -0.008712157 0.009379639 -0.001950227 0.013703384 0.000706882 0.153130185 0.031895470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1744.13606841277 -1744.13614240664 -0.000073993872 -1744.13610310082 0.000039305828 -1744.13616987427 -0.000066773451 -1744.13617384322 -0.000003968958 -1744.13617388121 -0.000000037989 -1744.13617403167 -0.000000150453 -1744.13617404370 -0.000000012030 -1744.13617404400 -0.000000000307 -1744.13617404411 -0.000000000111 -1744.13617404411 0.000000000006 -1744.13617404 11 1.737862933781e+03 -7.684658735744e+03 2.411905053836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203112 IEndB= 203112 NGot= 402653184 MDV= 402527475 LenX= 402527475 LenY= 402466518 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 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 -100.717686 -88.323041 -18.780622 -18.780619 -14.102150 -14.045743 -14.043894 -14.036719 -14.033279 -10.026754 -10.012098 -10.002902 -9.996630 -9.989589 -9.979769 -9.977946 -9.963031 -9.955589 -9.954090 -9.952935 -9.947220 -9.196496 -7.913833 -7.022447 -7.009123 -7.007444 -5.933455 -5.932451 -5.930846 -0.994528 -0.991797 -0.937710 -0.898427 -0.877395 -0.851069 -0.832488 -0.827203 -0.787276 -0.756801 -0.731347 -0.723227 -0.696453 -0.643885 -0.636112 -0.626332 -0.597616 -0.574772 -0.555814 -0.532010 -0.513071 -0.509291 -0.491182 -0.478785 -0.476060 -0.461503 -0.459307 -0.445389 -0.441607 -0.428113 -0.426950 -0.420313 -0.406847 -0.399866 -0.392086 -0.389299 -0.369837 -0.363063 -0.348388 -0.345200 -0.295403 -0.288022 -0.286371 -0.279942 -0.278517 -0.271905 -0.270772 -0.265795 -0.257892 -0.257140 -0.255203 -0.249103 -0.244208 -0.234123 -0.107914 -0.102151 -0.095362 -0.082290 -0.075273 -0.042187 -0.035025 -0.024458 -0.018748 -0.003315 0.043623 0.048719 0.058418 0.060466 0.066221 0.075667 0.080688 0.095710 0.108987 0.112616 0.116191 0.122155 0.129706 0.136908 0.143924 0.152515 0.171879 0.177764 0.184248 0.198400 0.205901 0.217456 0.228645 0.234148 0.241632 0.248823 0.252501 0.259228 0.266398 0.268635 0.279963 0.284855 0.289320 0.298992 0.302152 0.303663 0.312275 0.319112 0.321572 0.335524 0.346930 0.359456 0.361850 0.363514 0.367881 0.376207 0.379152 0.388993 0.392911 0.401791 0.409412 0.417156 0.420544 0.427180 0.434877 0.453287 0.462038 0.464342 0.480406 0.492999 0.505126 0.517684 0.527696 0.534699 0.544097 0.560423 0.560539 0.573840 0.578738 0.585211 0.595723 0.607616 0.610252 0.627168 0.635367 0.648349 0.650583 0.668138 0.676688 0.682068 0.690360 0.700731 0.711626 0.712695 0.722569 0.764543 0.772192 0.776383 0.791664 0.800558 0.813420 0.819577 0.828035 0.853886 0.869503 0.882965 0.889123 0.908333 0.915019 0.921715 0.935993 0.959676 0.968197 0.989284 1.002209 1.014824 1.048507 1.078074 1.093532 1.108958 1.109552 1.159594 1.172631 1.179507 1.238271 1.269590 1.343923 1.376583 1.387850 1.401961 1.409590 1.447178 1.497321 1.520971 5.022356 5.040570 5.083174 5.864651 5.888336 5.899186 7.339153 8.823050 22.257591 22.320770 22.421620 22.463610 22.489176 22.520837 22.533882 22.565835 22.610267 22.654330 22.680750 22.743287 31.366635 31.446415 31.479430 31.494073 31.525014 41.416070 41.426167 191.578589 217.727421 137.016817 121.098346 29.118889 29.118904 22.044487 22.045753 22.047587 22.045509 22.046858 15.956262 15.952810 15.955083 15.956289 15.957129 15.953232 15.951850 15.955541 15.954415 15.954324 15.954789 15.954267 21.398374 18.407679 20.478884 20.497093 20.498975 17.469941 17.476100 17.477382 2.554746 1.785841 1.864632 2.839659 2.015386 2.051852 2.071754 1.628523 2.646216 1.742419 2.062885 1.627677 1.895498 2.335158 1.864711 1.778818 1.483493 1.868480 1.738065 1.440714 1.508394 1.577751 1.425778 1.490706 1.715802 1.394376 2.060497 1.457671 1.384990 1.408260 1.494002 1.220055 2.399324 1.935683 1.498145 1.518252 1.073778 1.472945 1.439106 1.436310 1.906240 2.014111 1.974483 2.144802 1.713312 1.293827 1.514642 2.104797 1.943446 2.237655 2.346418 1.797382 1.975395 2.013038 1.800520 2.101232 3.021726 1.402782 1.905875 2.039233 2.625962 2.897718 2.812194 2.761325 1.379878 1.678885 2.007444 1.539399 1.369915 1.516596 1.785906 1.590737 1.198435 1.410473 1.676723 1.542215 1.499906 1.464887 1.561585 1.718895 1.398097 1.047344 1.328859 1.863617 1.718440 1.494739 1.438406 1.765035 1.747983 1.340771 1.452626 1.408432 1.544578 1.616101 1.583075 1.629414 2.154657 1.486447 1.882607 1.689359 1.628847 1.409831 2.238180 2.114229 1.613105 2.140007 1.889186 1.918704 2.061974 2.350529 2.056762 2.148886 2.036604 2.126666 1.856513 1.933101 2.535773 2.165684 1.915861 2.834284 2.141342 2.072691 2.347423 2.394269 2.369136 2.537655 2.418083 3.105090 2.324497 2.583439 2.590172 2.719335 3.088499 2.400477 2.589246 2.158754 2.191707 2.168429 2.378522 2.203628 2.316091 2.335070 2.471818 2.618825 2.424680 2.651206 2.519271 2.682154 2.426983 2.606931 2.576189 2.661061 2.576033 2.609400 2.665702 2.574696 2.538779 2.518844 2.817258 2.820568 2.751125 2.723347 2.862626 2.714901 2.581775 3.255872 3.099149 2.938386 2.966675 3.092505 2.889619 2.794118 3.129284 3.358444 3.402707 2.936956 2.747483 2.732421 2.762288 3.010638 3.009597 4.190112 4.415164 3.712582 3.824113 3.664484 4.343341 4.423347 13.820542 13.870779 13.881115 16.516730 16.514363 16.579459 29.740048 34.871246 57.407906 57.406920 57.401303 57.398249 57.411067 57.402345 57.407333 57.402376 57.387131 57.393181 57.396050 57.384404 80.077914 80.072312 80.071499 80.068842 80.068845 105.855787 105.853833 495.368488 561.955864 1.737862933781D+03 PT3904.100S Thu Mar 1 16:21:42 2018 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 Cl S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.099169 1.133701 -0.557011 -0.561860 -0.150290 -0.029772 -0.021902 -0.817947 0.048527 -0.602056 0.536018 0.159188 -0.338991 -0.407176 -0.102652 0.111156 -0.188240 -0.232803 -0.224246 -0.317533 -0.357271 0.238052 0.266656 0.283495 0.248341 0.273114 0.279170 0.280220 0.252765 0.350147 0.350031 0.00000 -14.04574 -14.04389 -14.03672 -14.03328 -10.02675 -10.01210 -10.00290 -9.99663 -9.98959 -9.97977 -9.97795 -9.96303 -9.95559 -9.95409 -9.95293 -9.94722 -9.19650 -7.91383 -7.02245 -7.00912 -7.00744 -5.93346 -5.93245 -5.93085 -0.99453 -0.99180 -0.93771 -0.89843 -0.87739 -0.85107 -0.83249 -0.82720 -0.78728 -0.75680 -0.73135 -0.72323 -0.69645 -0.64388 -0.63611 -0.62633 -0.59762 -0.57477 -0.55581 -0.53201 -0.51307 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0.65058 0.66814 0.67669 0.68207 0.69036 0.70073 0.71163 0.71270 0.72257 0.76454 0.77219 0.77638 0.79166 0.80056 0.81342 0.81958 0.82803 0.85389 0.86950 0.88296 0.88912 0.90833 0.91502 0.92171 0.93599 0.95968 0.96820 0.98928 1.00221 1.01482 1.04851 1.07807 1.09353 1.10896 1.10955 1.15959 1.17263 1.17951 1.23827 1.26959 1.34392 1.37658 1.38785 1.40196 1.40959 1.44718 1.49732 1.52097 5.02236 5.04057 5.08317 5.86465 5.88834 5.89919 7.33915 8.82305 22.25759 22.32077 22.42162 22.46361 22.48918 22.52084 22.53388 22.56584 22.61027 22.65433 22.68075 22.74329 31.36664 31.44641 31.47943 31.49407 31.52501 41.41607 41.42617 191.57859 217.72742 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 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0.92094 0.91209 0.78157 0.10334 0.01249 0.21067 1.17444 0.81404 0.75096 0.67765 0.82229 0.88117 0.82515 0.12631 0.18460 0.04649 1.17446 0.81423 0.78426 0.48081 0.79970 0.88529 0.87082 0.19740 0.17306 0.17853 0.51191 0.24999 0.50605 0.22385 0.50948 0.20811 0.51411 0.24221 0.51051 0.21726 0.50630 0.20675 0.50625 0.20575 0.51314 0.22841 0.48506 0.17607 0.48506 0.17597 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 Cl S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.032446 0.951715 -0.534307 -0.537359 -0.145068 -0.029141 -0.026703 -0.718616 0.062843 -0.587528 0.521744 0.157719 -0.336388 -0.400650 -0.038841 0.140659 -0.197342 -0.239708 -0.231568 -0.303097 -0.358568 0.238099 0.270100 0.282402 0.243682 0.272233 0.286945 0.287995 0.258453 0.338874 0.338977 0.00000 -2.79577814e-01 1.24721079e+00 1.39054042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7106 3.1701 0.3534 3.2679 -186.4374 -126.7981 -133.7484 3.2838 24.5686 6.2388 -37.4427 22.1965 15.2462 3.2838 24.5686 6.2388 77.7324 87.5116 34.4836 -11.2195 35.9968 -43.3378 -43.7021 0.6123 10.6249 -26.1804 -13502.9757 -1341.6930 -1051.9340 212.5992 616.4234 19.8595 -39.3288 167.1404 -17.1646 -2326.1685 -1901.7590 -374.5340 171.1989 119.5106 28.2952 0 -1744.136174 7.271E-9 2.012E-4 -27.8377677,16.5025552,11.3352125,2.4414152,18.2661408,4.6383711 C01 [X(C12H10Cl1N5O2S1)] -0.2795778 1.2472108 0.139054 @ 0.000114638 -0.000044700 -0.000250327 -0.000695108 -0.000219725 0.000078567 0.000015597 0.000104854 -0.000094107 0.000118708 -0.000119000 -0.000042824 0.000079226 0.000107361 -0.000129479 -0.000097101 -0.000024780 0.000001755 0.000154987 0.000217176 0.000060798 -0.000060178 -0.000054515 -0.000213357 0.000029259 0.000219882 -0.000109582 -0.000039646 -0.000024853 -0.000034898 -0.000088152 -0.000093590 -0.000029897 -0.000218381 -0.000126878 0.000156870 0.000134997 0.000091910 0.000026256 0.000166238 0.000098199 0.000028212 0.000986763 0.000421031 0.000295865 0.000260710 -0.000025194 -0.000299794 -0.000099706 -0.000031248 0.000088289 -0.000340048 -0.000105505 -0.000094278 -0.000349608 -0.000203971 -0.000081718 -0.000086502 0.000096432 0.000668196 -0.000275163 -0.000467531 -0.000346021 0.000001455 0.000020984 0.000052444 -0.000000318 0.000016314 0.000055864 0.000002082 0.000007946 -0.000005086 -0.000000090 -0.000033647 -0.000001498 0.000043002 -0.000001433 -0.000030605 0.000040623 0.000006648 0.000012981 0.000035666 0.000022406 0.000007228 0.000091523 0.000113379 0.000132038 0.000018111 0.000135108 0.000008797 0.000056417 -0.000103061 0.000089309 313.6786999999998 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000268241 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H10ClN5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6786999999998 0 1 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23581.inp" -scrdir="/scratch/" chk=000268241-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 000268241 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001037 0.000224 0.160675 0.030948 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.648970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.7545884632 246 568 246 83 83 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 0 313.6786999999998 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.569508 0.000000 10.980569 1.628497 0.000000 11.723290 1.629073 2.873235 0.000000 5.053781 6.917488 7.576028 7.731318 0.000000 3.372323 8.353337 9.111992 9.204165 2.304802 0.000000 4.641221 7.600350 7.749318 8.743197 2.475496 3.646920 0.000000 10.203148 1.837828 2.784287 2.779813 7.251176 8.219177 8.001685 0.000000 2.714452 9.332719 9.450107 10.597988 4.081871 3.770807 2.445556 9.342633 0.000000 6.501748 6.193119 6.853112 6.854040 1.481435 3.734541 3.098306 6.868976 5.217169 0.000000 7.224214 4.667207 5.381049 5.378610 2.510132 4.529199 3.789766 5.406558 5.902748 1.525977 0.000000 4.096282 7.501900 7.926191 8.526589 1.394345 2.337975 1.357977 7.746689 2.708948 2.557780 3.415024 0.000000 7.252569 4.143181 4.487224 5.212947 3.203607 5.088691 3.552541 4.895623 5.618808 2.547846 1.419504 3.588066 0.000000 8.207522 4.140214 5.207311 4.478847 3.521685 5.252130 5.167476 4.901603 7.171678 2.554935 1.416281 4.630583 2.453119 0.000000 9.068605 1.883434 2.836176 2.835658 5.078464 6.672346 5.913233 2.914960 7.787727 4.309904 2.783946 5.741383 2.409642 2.407241 0.000000 2.802922 8.354592 8.871999 9.383682 2.255061 1.404548 2.497075 8.318569 2.402465 3.699630 4.511020 1.439395 4.742938 5.540010 6.669405 0.000000 4.650312 7.500470 8.350704 8.215731 1.404881 1.344739 3.566713 7.568968 4.495758 2.598187 3.431032 2.236554 4.257747 4.049708 5.741970 2.166933 0.000000 8.236640 2.831886 3.099597 4.088258 4.496325 6.175099 4.805558 3.680913 6.682131 3.848951 2.456339 4.870257 1.410455 2.837769 1.404245 5.896775 5.381382 0.000000 9.098756 2.827029 4.079912 3.086822 4.733542 6.314760 6.110199 3.688779 8.045641 3.857014 2.458262 5.691956 2.842048 1.412764 1.402216 6.563591 5.220138 2.475398 0.000000 1.806863 9.236294 9.577722 10.400226 3.557176 2.603220 2.835205 9.115179 1.344084 4.918408 5.664833 2.397475 5.635964 6.786124 7.644951 1.412899 3.571595 6.718741 7.720079 0.000000 4.000204 8.558937 8.577228 9.814948 3.616197 4.116514 1.363743 8.805802 1.374160 4.437720 5.077991 2.264714 4.682066 6.441192 6.984757 2.738524 4.439194 5.795295 7.305109 2.339733 0.000000 7.068061 6.669057 7.486246 7.093086 2.099939 4.041847 4.042981 7.384299 6.039885 1.103517 2.178792 3.359557 3.454744 2.656149 4.818161 4.301305 2.768426 4.626363 4.062730 5.606065 5.351701 0.000000 6.728619 6.650617 7.088533 7.373940 2.080663 4.343774 2.743682 7.488592 5.069672 1.104138 2.172507 2.665791 2.769307 3.342927 4.803450 4.001828 3.386775 4.128933 4.540029 5.028454 4.087057 1.788406 0.000000 6.734230 5.008647 5.086569 6.191768 3.140980 4.983305 2.718345 5.692679 4.809717 2.740939 2.179035 3.106441 1.096031 3.443096 3.410550 4.346222 4.348911 2.176981 3.937961 5.038355 3.757577 3.794750 2.628940 0.000000 8.463798 4.997899 6.178674 5.064642 3.705599 5.283863 5.695015 5.695377 7.644795 2.763747 2.182319 4.992007 3.447667 1.096371 3.403749 5.788853 3.991024 3.934074 2.171035 7.128344 6.992582 2.411972 3.632691 4.349170 0.000000 5.526050 7.478061 8.504279 7.993889 2.183211 2.155808 4.563251 7.538541 5.579896 2.905745 3.598826 3.273863 4.660790 3.835758 5.766174 3.225077 1.088593 5.667270 5.007810 4.610762 5.508966 2.707496 3.848975 4.972079 3.517051 0.000000 8.547478 2.938173 2.638977 4.409610 5.274166 6.853591 5.132924 3.706600 6.848207 4.739669 3.458619 5.409764 2.193655 3.931632 2.174525 6.413205 6.201335 1.094550 3.456391 7.047770 5.940106 5.600364 4.874141 2.535514 5.027779 6.591061 0.000000 9.962868 2.930860 4.395329 2.616557 5.625812 7.072334 7.164011 3.720590 9.061700 4.750681 3.460713 6.669480 3.935901 2.197885 2.172751 7.462743 5.953706 3.456756 1.094545 8.661448 8.365078 4.771547 5.477759 5.031724 2.528616 5.575049 4.342682 0.000000 4.813267 8.907630 8.730521 10.221277 4.544869 5.208343 2.101070 9.244442 2.099964 5.159039 5.703186 3.262102 5.121311 7.102637 7.426852 3.830256 5.479863 6.139062 7.884195 3.306004 1.092456 6.104533 4.638773 4.085505 7.727557 6.534217 6.124088 8.968219 0.000000 10.397635 2.374524 2.695420 3.498023 7.785815 8.703942 8.257790 1.033623 9.466687 7.474360 6.028126 8.122235 5.310065 5.703405 3.564162 8.677309 8.159921 4.036295 4.545319 9.339419 8.941646 8.090963 8.013766 5.964457 6.570492 8.235885 3.778039 4.683970 9.292976 0.000000 10.898086 2.372896 3.490488 2.688252 7.898201 8.786224 8.853269 1.033657 10.192142 7.493208 6.043793 8.501039 5.709840 5.334600 3.574825 9.018111 8.100299 4.546753 4.060518 9.876799 9.695898 7.893264 8.183852 6.577811 5.986317 7.945694 4.675439 3.810535 10.183351 1.727809 0.000000 C12H10ClN5O2S 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 0 313.6786999999998 AuxInfo=1/0/N:13,14,18,19,10,21,17,11,15,16,20,12,1,8,9,7,6,5,3,4,2/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,19.1,20.1/rA:31ClSO1O1NN2N2NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;;;s2;;s5;s10;s5s7;s11;s11;s2;s6s12;s5s6;s13s15;s14s15;s1s9s16;s7s9;s10;s10;s13;s14;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5761789 0.0987867 0.0960373 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= 11935 NPrTT= 60500 LenC2= 9706 LenP2D= 30661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1743.53604327951 -1743.07739776652 0.458645512993 -1743.62708912570 -0.549691359183 -1743.62008272907 0.007006396630 -1744.09303727789 -0.472954548815 -1744.10084729090 -0.007810013019 -1744.12470645880 -0.023859167894 -1744.13488999234 -0.010183533544 -1744.13588577871 -0.000995786365 -1744.13597396258 -0.000088183872 -1744.13599890607 -0.000024943490 -1744.13600152553 -0.000002619460 -1744.13617869899 -0.000177173463 -1744.13618079468 -0.000002095686 -1744.13617859148 0.000002203200 -1744.13618125694 -0.000002665463 -1744.13618135784 -0.000000100897 -1744.13618136224 -0.000000004402 -1744.13618136282 -0.000000000573 -1744.13618136293 -0.000000000114 -1744.13618136289 0.000000000040 -1744.13618136 21 1.737862894566e+03 -7.684658595489e+03 2.411904931098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203512 IEndB= 203512 NGot= 402653184 MDV= 402527075 LenX= 402527075 LenY= 402466118 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.41D-14 1.04D-09 XBig12= 4.65D+02 1.02D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.41D-14 1.04D-09 XBig12= 1.65D+02 2.63D+00. 93 vectors produced by pass 2 Test12= 1.41D-14 1.04D-09 XBig12= 8.95D-01 1.76D-01. 93 vectors produced by pass 3 Test12= 1.41D-14 1.04D-09 XBig12= 1.73D-03 6.20D-03. 89 vectors produced by pass 4 Test12= 1.41D-14 1.04D-09 XBig12= 4.49D-07 5.64D-05. 20 vectors produced by pass 5 Test12= 1.41D-14 1.04D-09 XBig12= 5.12D-11 5.67D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.04D-09 XBig12= 1.20D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.005 -21.127 183.471 0.196 -22.887 167.363 432.989 -86.083 420.659 -14.734 -98.394 381.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3066S Thu Mar 1 16:34:38 2018 -100.71769 -88.32304 -18.78062 -18.78062 -14.10215 -14.04575 -14.04389 -14.03673 -14.03328 -10.02676 -10.01210 -10.00291 -9.99664 -9.98959 -9.97976 -9.97795 -9.96303 -9.95559 -9.95409 -9.95293 -9.94722 -9.19650 -7.91383 -7.02245 -7.00912 -7.00744 -5.93345 -5.93245 -5.93084 -0.99453 -0.99180 -0.93773 -0.89843 -0.87740 -0.85107 -0.83249 -0.82720 -0.78728 -0.75680 -0.73135 -0.72323 -0.69645 -0.64389 -0.63612 -0.62634 -0.59762 -0.57477 -0.55582 -0.53201 -0.51307 -0.50929 -0.49118 -0.47879 -0.47606 -0.46150 -0.45931 -0.44539 -0.44161 -0.42811 -0.42695 -0.42031 -0.40685 -0.39987 -0.39209 -0.38930 -0.36983 -0.36306 -0.34839 -0.34520 -0.29541 -0.28802 -0.28637 -0.27994 -0.27852 -0.27191 -0.27077 -0.26579 -0.25790 -0.25714 -0.25520 -0.24910 -0.24421 -0.23413 -0.10792 -0.10215 -0.09536 -0.08229 -0.07528 -0.04218 -0.03502 -0.02446 -0.01875 -0.00330 0.04362 0.04872 0.05842 0.06046 0.06622 0.07567 0.08068 0.09572 0.10896 0.11262 0.11620 0.12216 0.12971 0.13691 0.14392 0.15252 0.17188 0.17776 0.18424 0.19840 0.20590 0.21749 0.22869 0.23416 0.24168 0.24884 0.25251 0.25922 0.26639 0.26864 0.27997 0.28485 0.28932 0.29898 0.30217 0.30367 0.31227 0.31909 0.32156 0.33555 0.34695 0.35943 0.36191 0.36350 0.36790 0.37621 0.37917 0.38901 0.39293 0.40181 0.40939 0.41716 0.42054 0.42717 0.43487 0.45330 0.46205 0.46440 0.48041 0.49300 0.50515 0.51769 0.52770 0.53469 0.54409 0.56044 0.56054 0.57383 0.57874 0.58520 0.59570 0.60759 0.61025 0.62718 0.63538 0.64834 0.65060 0.66814 0.67668 0.68207 0.69039 0.70072 0.71162 0.71271 0.72256 0.76454 0.77221 0.77639 0.79165 0.80057 0.81344 0.81959 0.82803 0.85391 0.86951 0.88296 0.88911 0.90832 0.91502 0.92172 0.93599 0.95968 0.96819 0.98926 1.00222 1.01485 1.04853 1.07809 1.09354 1.10896 1.10956 1.15960 1.17263 1.17951 1.23825 1.26957 1.34392 1.37659 1.38787 1.40199 1.40960 1.44717 1.49732 1.52098 5.02238 5.04057 5.08313 5.86467 5.88834 5.89919 7.33915 8.82305 22.25759 22.32077 22.42161 22.46360 22.48918 22.52084 22.53388 22.56584 22.61027 22.65433 22.68075 22.74329 31.36664 31.44641 31.47942 31.49407 31.52501 41.41607 41.42617 191.57859 217.72742 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 Cl S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.032424 0.951807 -0.534339 -0.537379 -0.144909 -0.029125 -0.026837 -0.718652 0.062716 -0.587528 0.521799 0.157732 -0.336450 -0.400747 -0.038774 0.140497 -0.197410 -0.239799 -0.231537 -0.302990 -0.358362 0.238076 0.270117 0.282471 0.243705 0.272245 0.286986 0.287972 0.258452 0.338871 0.338968 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 Cl S O O N N N N N C C C C C C C C C C C C 0.032424 0.951807 -0.534339 -0.537379 -0.144909 -0.029125 -0.026837 -0.040813 0.062716 -0.079335 0.521799 0.157732 -0.053979 -0.157042 -0.038774 0.140497 0.074835 0.047187 0.056436 -0.302990 -0.099911 0.00000 -2.82839144e-01 1.24279687e+00 -1.69399814e-01 2.58004978e+02 -2.11268700e+01 1.83471332e+02 1.96499756e-01 -2.28872055e+01 1.67362793e+02 -7.9282 -3.5009 -0.0023 0.0004 0.0008 3.3223 11.5018 21.0916 25.6717 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 10.9953 21.0357 25.6602 43.1973 63.6081 99.8250 115.0713 121.1454 160.4970 172.2744 183.0551 220.9794 232.9097 257.2927 267.1216 281.6606 309.9918 327.9979 361.8113 380.5522 383.8099 408.3859 425.8770 470.4796 511.1532 533.9403 542.1513 563.9521 608.9722 620.4556 629.1799 648.2124 656.2718 701.2459 757.3052 788.4308 792.2341 797.8376 805.5926 813.6202 841.4724 857.9474 875.0963 896.2135 907.4932 918.0057 944.6165 977.0481 997.5799 998.8030 1055.6292 1070.8499 1086.5407 1108.5408 1125.7557 1158.0366 1183.5329 1188.9313 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0.1001 0.4217 0.1921 0.3578 0.5625 0.2788 1.1729 0.2823 1.0808 0.4623 0.6803 0.7254 0.9230 1.3435 1.2403 1.5724 1.3990 1.5171 1.4044 1.4070 1.4034 1.6001 0.7947 2.2154 2.8649 1.5421 0.6495 0.5783 0.7543 3.4367 1.9698 0.7120 1.0074 0.7908 1.3550 1.2338 1.6480 1.0238 2.6489 2.3886 1.2345 2.4027 1.7156 1.0218 2.3559 1.7675 7.9024 1.5695 2.8325 2.1831 1.8792 3.2507 6.9006 2.2214 3.0862 3.0301 2.0078 2.4056 10.8424 1.5055 14.2668 9.5262 10.3513 5.7161 6.2011 6.3044 6.3348 6.4568 6.4757 6.5424 6.7563 6.9585 8.1017 1.3442 0.7444 1.5343 1.5248 1.5803 0.9470 0.3386 36.9629 1.0933 0.0184 1.0010 0.7327 8.7334 6.6151 5.3521 4.4871 3.3050 6.7643 9.9005 0.4362 10.2629 0.1427 51.0286 105.4278 72.1323 5.0160 8.3148 25.7192 15.3396 0.2805 5.6103 14.5184 18.8810 21.2269 58.7932 17.0005 98.5299 35.0385 9.5587 127.6832 11.3801 2.5887 23.1420 76.7617 62.5403 12.1696 16.4829 0.9873 2.0217 2.1865 29.7639 35.1405 20.5525 14.5356 3.8183 92.7435 13.1244 8.2853 8.0611 44.7712 59.0743 2.7718 75.3917 47.8601 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