Gaussian 09 GINC-KIMIK2065 CBGUSER 000210940 EM64L-G09RevD.01 20-Nov-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 361.1174999999997 0 1 AuxInfo=1/0/N:19,20,10,24,25,14,8,9,12,13,23,17,18,22,21,16,15,11,2,1,7,5,6,4,3/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(19,20)/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:44ClClOO1NNN2CCCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;;s4s5s10;s3s8;s3s9;s6s10;s6;s6;s15;s15;s16;s16;s1s18;s2s17;s21s22;s7s19;s7s20;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24492.inp" -scrdir="/scratch/" chk=000210940.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 000210940 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 21 22 12 13 11 8 9 11 14 15 16 24 25 12 26 27 13 28 29 11 14 30 31 32 33 34 35 36 37 17 18 19 20 22 38 21 39 24 40 25 41 23 23 42 43 44 1.7259 1.7254 1.4443 1.4397 1.2228 1.4909 1.4842 1.4052 1.4874 1.4196 1.4288 1.3608 1.358 1.5362 1.1168 1.1129 1.5402 1.1172 1.1075 1.5146 1.5393 1.1102 1.1109 1.1052 1.1038 1.1034 1.1054 1.1171 1.1166 1.4143 1.415 1.4108 1.4085 1.3916 1.0911 1.3915 1.0908 1.3995 1.0886 1.4024 1.0862 1.3962 1.3968 1.0891 1.0976 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 8 8 9 14 14 15 24 5 5 5 12 12 26 5 5 5 13 13 28 11 11 11 14 14 30 4 4 5 3 3 3 8 8 32 3 3 3 9 9 34 6 6 6 10 10 36 6 6 17 6 6 19 15 15 22 15 15 21 16 16 24 16 16 25 1 1 18 2 2 17 21 21 22 7 7 19 7 7 20 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 9 11 11 15 16 16 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 5 10 10 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 17 18 18 19 20 20 22 38 38 21 39 39 24 40 40 25 41 41 18 23 23 17 23 23 22 42 42 19 43 43 20 44 44 113.2748 112.5044 118.0384 123.888 118.6302 118.717 122.049 117.6833 110.4899 109.6462 107.8571 110.7511 110.6513 107.3495 110.2359 107.4949 111.8051 109.5502 111.0806 106.523 109.7537 110.8589 110.2771 109.8972 110.2945 105.6961 119.6734 122.2664 117.836 110.736 102.0461 109.0804 112.3056 112.1956 109.9876 110.2089 109.298 102.2603 112.2973 112.2629 110.0352 111.4064 109.3935 110.0687 110.0896 110.5398 105.1547 120.9535 119.5979 119.4413 119.9924 121.1065 118.8488 118.9317 121.0304 120.0333 118.9482 120.7775 120.2552 118.576 121.1573 120.2538 118.4559 121.7667 119.7773 118.5329 118.523 122.9441 118.5899 118.4537 122.9534 116.7694 121.6275 121.603 123.1616 115.9039 120.9337 123.2712 115.9663 120.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 12 12 12 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 15 15 15 16 16 16 14 14 16 16 14 14 15 15 25 25 24 24 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 31 31 11 11 11 30 30 30 31 31 31 6 6 18 18 6 6 17 17 6 6 20 20 6 6 19 19 15 15 38 38 15 15 39 39 16 16 40 40 16 16 41 41 1 1 18 18 2 2 17 17 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 24 24 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 8 32 33 9 34 35 12 26 27 12 26 27 13 28 29 13 28 29 4 10 4 10 10 36 37 10 36 37 17 18 17 18 19 20 19 20 19 43 20 44 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 4 5 4 5 4 5 6 36 37 6 36 37 6 36 37 22 38 22 38 21 39 21 39 24 40 24 40 25 41 25 41 2 23 2 23 1 23 1 23 7 43 7 43 7 44 7 44 22 42 22 42 21 42 21 42 -57.8878 -177.6079 66.0554 58.6309 -65.2358 178.1771 -52.971 -175.3163 68.0895 101.7756 -20.5697 -137.1639 53.8306 -65.5191 177.9118 -99.1942 141.4561 24.887 12.1121 -173.2039 163.7665 -21.5494 70.0019 -51.9453 -167.0121 -101.2764 136.7764 21.7096 -148.5874 30.4289 22.3859 -158.5978 -148.4141 28.9251 40.6201 -142.0406 -0.1474 179.5472 0.5368 -179.7172 53.4567 166.8173 -68.6823 175.152 -71.4874 53.013 -65.9282 47.4324 171.9327 -55.3102 66.8014 -168.5888 62.7828 -175.1056 -50.4958 -179.8087 -57.6971 66.9127 -2.4747 -177.0119 -124.0629 61.3999 119.2309 -55.3063 174.3831 -64.0735 51.667 -63.4542 58.0893 173.8297 52.6879 174.2314 -70.0282 -179.649 1.1333 1.3332 -177.8845 -179.9271 1.659 -0.8958 -179.3097 177.8649 -0.8344 0.4658 -178.2335 -177.4795 2.6304 -0.1105 179.9995 179.642 -0.9966 -1.1323 178.2292 -179.9492 0.0818 -1.5269 178.5042 -0.3488 179.9715 178.3626 -1.3171 -0.4097 179.8561 179.4826 -0.2516 -179.6909 0.3943 0.278 -179.6368 179.553 -0.5322 0.1907 -179.8945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 264 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 44 44 44 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= 19306 NPrTT= 96721 LenC2= 15823 LenP2D= 48224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00168 0.00359 0.00520 0.00580 0.00813 0.00968 0.01248 0.01547 0.01695 0.01751 0.01889 0.01927 0.01972 0.02008 0.02027 0.02047 0.02070 0.02111 0.02128 0.02135 0.02156 0.02162 0.02171 0.02175 0.02225 0.02305 0.02731 0.03241 0.03412 0.03993 0.04127 0.04433 0.04969 0.05031 0.05336 0.05430 0.05506 0.05752 0.06236 0.06317 0.08883 0.08969 0.08991 0.09049 0.09230 0.09423 0.10898 0.11604 0.11738 0.12734 0.12960 0.13419 0.15464 0.15844 0.16001 0.16014 0.16018 0.16046 0.16125 0.16511 0.16991 0.18462 0.21556 0.21992 0.22139 0.22813 0.22945 0.23516 0.23642 0.23966 0.24316 0.24938 0.24998 0.25006 0.25025 0.25203 0.27165 0.27495 0.28596 0.28628 0.29481 0.30970 0.31481 0.31892 0.31906 0.32099 0.32298 0.32465 0.32562 0.32600 0.32900 0.32965 0.33035 0.33106 0.33178 0.33292 0.33346 0.33680 0.33946 0.33958 0.34469 0.34691 0.34943 0.34959 0.35152 0.35710 0.37992 0.38409 0.39932 0.40567 0.41180 0.41386 0.42360 0.43664 0.44247 0.44386 0.45453 0.46103 0.46483 0.46684 0.48275 0.49133 0.51457 0.52393 0.91234 RFO step: Lambda=-7.38569807D-08. 1 2 3 0.00357320 0.00000604 0.00000000 0.00000369 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.44529 3.44452 2.79004 2.77638 2.40903 2.80235 2.79384 2.62438 2.80885 2.68771 2.68948 2.58789 2.58174 2.90845 2.08377 2.09413 2.92198 2.09576 2.08119 2.90341 2.92063 2.09303 2.09278 2.08211 2.09951 2.10160 2.08313 2.08392 2.07772 2.69774 2.69442 2.69293 2.69053 2.64852 2.06316 2.65474 2.06257 2.66152 2.06608 2.66601 2.06727 2.65875 2.66488 2.06238 2.07093 2.07145 1.92160 1.98668 2.09116 2.20533 2.07475 2.07338 2.13492 2.02089 1.91676 1.88182 1.90247 1.94715 1.91178 1.90315 1.91471 1.90581 1.93434 1.90101 1.91745 1.89004 1.92377 1.92405 1.92925 1.90930 1.91725 1.85917 2.12110 2.10876 2.05331 1.93636 1.83938 1.91481 1.93879 1.92047 1.91246 1.93842 1.91953 1.84335 1.91485 1.93454 1.91204 1.96292 1.92955 1.89695 1.91299 1.92586 1.83103 2.10642 2.10683 2.06861 2.12700 2.11659 2.03863 2.08448 2.10545 2.09302 2.08248 2.12060 2.07984 2.08316 2.11147 2.08814 2.08390 2.12025 2.07891 2.06195 2.06556 2.15565 2.06500 2.06392 2.15407 2.02070 2.13166 2.13081 2.17025 2.01948 2.09336 2.16950 2.02051 2.09315 -1.03778 -3.13780 1.08785 1.03607 -1.08703 3.13452 -0.93724 -3.06220 1.15729 2.19944 0.07448 -1.98922 0.93330 -1.14886 3.05373 -2.20300 1.99803 -0.08257 -0.02111 3.11486 3.11490 -0.03231 1.20941 -0.93524 -2.93609 -1.91481 2.22373 0.22287 -2.63267 0.45283 0.49091 -2.70678 -2.55355 0.53942 0.60605 -2.58417 -0.00278 3.12438 0.00725 3.14123 0.97116 3.01108 -1.15115 3.05662 -1.18664 0.93431 -1.11769 0.92223 3.04318 -0.97041 1.15541 -3.01388 1.11469 -3.04267 -0.92878 -3.10094 -0.97512 1.13876 0.04299 -3.09302 -2.06650 1.08068 2.16586 -0.97016 -3.09814 -0.94422 1.06375 -0.97985 1.17407 -3.10114 1.05507 -3.07419 -1.06622 3.11703 -0.00104 0.03032 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0.00000 -0.00001 -0.00004 0.00012 -0.00004 0.00002 -0.00004 -0.00010 0.00001 0.00016 0.00004 -0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00031 0.00015 0.00019 -0.00019 -0.00010 -0.00009 -0.00021 -0.00008 -0.00020 -0.00085 -0.00073 -0.00084 0.00037 0.00049 0.00045 0.00106 0.00118 0.00114 0.00067 0.00045 -0.00005 -0.00028 -0.00051 -0.00049 -0.00053 -0.00053 -0.00051 -0.00055 0.00039 0.00024 0.00042 0.00027 -0.00030 -0.00019 -0.00033 -0.00021 -0.00013 0.00037 -0.00025 0.00036 -0.00013 -0.00001 -0.00001 -0.00008 0.00004 0.00003 -0.00014 -0.00002 -0.00003 -0.00016 -0.00025 -0.00031 -0.00026 -0.00035 -0.00041 -0.00025 -0.00033 -0.00040 -0.00091 -0.00068 -0.00103 -0.00080 -0.00105 -0.00082 -0.00159 -0.00162 -0.00169 -0.00153 -0.00157 -0.00163 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0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00005 -0.00003 -0.00008 -0.00003 0.00008 0.00014 -0.00009 -0.00002 -0.00011 0.00005 0.00005 0.00004 -0.00007 0.00003 -0.00001 -0.00008 0.00009 -0.00002 -0.00007 0.00009 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00005 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00010 -0.00007 0.00001 -0.00009 -0.00003 0.00004 -0.00006 0.00000 -0.00008 -0.00008 -0.00001 -0.00011 -0.00011 -0.00005 -0.00010 -0.00034 -0.00006 -0.00031 -0.00046 -0.00056 -0.00057 -0.00152 -0.00162 -0.00163 -0.00005 -0.00016 0.00105 0.00094 0.00050 0.00064 -0.00060 -0.00046 0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00010 0.00008 0.00009 0.00006 0.00003 0.00005 0.00008 0.00012 0.00008 0.00009 0.00013 0.00009 0.00005 0.00009 0.00005 -0.00118 -0.00094 -0.00144 -0.00119 -0.00144 -0.00119 -0.00327 -0.00326 -0.00325 -0.00294 -0.00294 -0.00293 -0.00304 -0.00303 -0.00302 -0.00013 -0.00018 -0.00001 -0.00006 0.00016 0.00019 0.00004 0.00007 0.00007 0.00006 -0.00006 -0.00008 -0.00006 -0.00006 0.00007 0.00008 0.00002 -0.00003 0.00006 0.00002 -0.00001 -0.00003 -0.00005 -0.00006 0.00000 0.00003 0.00002 0.00004 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00004 0.00006 3.44527 3.44447 2.79006 2.77636 2.40899 2.80234 2.79386 2.62443 2.80886 2.68770 2.68953 2.58785 2.58177 2.90840 2.08377 2.09413 2.92197 2.09576 2.08119 2.90338 2.92060 2.09301 2.09281 2.08211 2.09950 2.10160 2.08314 2.08397 2.07768 2.69777 2.69438 2.69289 2.69056 2.64851 2.06316 2.65476 2.06258 2.66157 2.06608 2.66599 2.06728 2.65874 2.66493 2.06238 2.07093 2.07144 1.92160 1.98668 2.09115 2.20534 2.07477 2.07341 2.13488 2.02091 1.91676 1.88183 1.90247 1.94722 1.91175 1.90310 1.91472 1.90581 1.93433 1.90100 1.91750 1.88998 1.92373 1.92427 1.92915 1.90940 1.91712 1.85910 2.12111 2.10875 2.05331 1.93635 1.83937 1.91480 1.93877 1.92052 1.91245 1.93845 1.91952 1.84336 1.91490 1.93449 1.91201 1.96284 1.92952 1.89703 1.91312 1.92577 1.83102 2.10631 2.10688 2.06866 2.12705 2.11652 2.03866 2.08447 2.10537 2.09311 2.08247 2.12053 2.07993 2.08313 2.11151 2.08813 2.08389 2.12023 2.07895 2.06196 2.06557 2.15562 2.06505 2.06392 2.15402 2.02076 2.13164 2.13077 2.17026 2.01949 2.09335 2.16948 2.02051 2.09317 -1.03780 -3.13780 1.08787 1.03603 -1.08713 3.13445 -0.93723 -3.06229 1.15726 2.19948 0.07442 -1.98922 0.93321 -1.14894 3.05371 -2.20312 1.99791 -0.08262 -0.02120 3.11452 3.11484 -0.03262 1.20895 -0.93580 -2.93666 -1.91633 2.22211 0.22124 -2.63272 0.45267 0.49196 -2.70584 -2.55305 0.54006 0.60544 -2.58463 -0.00275 3.12439 0.00724 3.14121 0.97120 3.01110 -1.15112 3.05672 -1.18657 0.93440 -1.11763 0.92227 3.04323 -0.97032 1.15554 -3.01380 1.11479 -3.04254 -0.92869 -3.10089 -0.97503 1.13882 0.04181 -3.09396 -2.06793 1.07948 2.16442 -0.97135 -3.10141 -0.94748 1.06050 -0.98279 1.17114 -3.10407 1.05204 -3.07723 -1.06924 3.11690 -0.00121 0.03031 -3.08781 -3.10699 0.05942 -0.02042 -3.13719 3.10289 -0.00769 0.00773 -3.10285 -3.09913 0.05925 -0.00366 -3.12847 -3.13970 -0.01955 -0.02142 3.09873 -3.13433 -0.00124 -0.01698 3.11612 -0.00475 -3.13131 3.10625 -0.02031 -0.00409 -3.13776 3.12112 -0.01255 -3.13765 -0.00215 0.01246 -3.13523 3.11830 -0.01720 -0.00186 -3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.014168 0.003573 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.094332e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 21 22 12 13 11 8 9 11 14 15 16 24 25 12 26 27 13 28 29 11 14 30 31 32 33 34 35 36 37 17 18 19 20 22 38 21 39 24 40 25 41 23 23 42 43 44 1.8232 1.8228 1.4764 1.4692 1.2748 1.4829 1.4784 1.3888 1.4864 1.4223 1.4232 1.3695 1.3662 1.5391 1.1027 1.1082 1.5462 1.109 1.1013 1.5364 1.5455 1.1076 1.1075 1.1018 1.111 1.1121 1.1023 1.1028 1.0995 1.4276 1.4258 1.425 1.4238 1.4015 1.0918 1.4048 1.0915 1.4084 1.0933 1.4108 1.094 1.4069 1.4102 1.0914 1.0959 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 8 8 9 14 14 15 24 5 5 5 12 12 26 5 5 5 13 13 28 11 11 11 14 14 30 4 4 5 3 3 3 8 8 32 3 3 3 9 9 34 6 6 6 10 10 36 6 6 17 6 6 19 15 15 22 15 15 21 16 16 24 16 16 25 1 1 18 2 2 17 21 21 22 7 7 19 7 7 20 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 9 11 11 15 16 16 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 5 10 10 8 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 17 18 18 19 20 20 22 38 38 21 39 39 24 40 40 25 41 41 18 23 23 17 23 23 22 42 42 19 43 43 20 44 44 110.0997 113.8281 119.8149 126.3563 118.8744 118.7959 122.3218 115.7884 109.822 107.8206 109.0037 111.5633 109.5371 109.0426 109.7045 109.1946 110.8293 108.9197 109.8618 108.2911 110.2237 110.2398 110.5378 109.3946 109.8502 106.5224 121.5302 120.8231 117.6459 110.9455 105.3886 109.7105 111.0844 110.035 109.5757 111.0635 109.9808 105.616 109.713 110.841 109.5519 112.4669 110.5552 108.687 109.606 110.3435 104.9103 120.6892 120.7124 118.5226 121.8684 121.2719 116.8046 119.4319 120.6333 119.9211 119.3176 121.5014 119.1661 119.3565 120.9782 119.6416 119.3988 121.4816 119.1127 118.1412 118.3477 123.5094 118.3157 118.2541 123.4192 115.7776 122.135 122.0864 124.3463 115.7076 119.941 124.3032 115.7669 119.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 13 13 13 12 12 12 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 15 15 15 16 16 16 14 14 16 16 14 14 15 15 25 25 24 24 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 31 31 11 11 11 30 30 30 31 31 31 6 6 18 18 6 6 17 17 6 6 20 20 6 6 19 19 15 15 38 38 15 15 39 39 16 16 40 40 16 16 41 41 1 1 18 18 2 2 17 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 24 24 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 8 32 33 9 34 35 12 26 27 12 26 27 13 28 29 13 28 29 4 10 4 10 10 36 37 10 36 37 17 18 17 18 19 20 19 20 19 43 20 44 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 4 5 4 5 4 5 6 36 37 6 36 37 6 36 37 22 38 22 38 21 39 21 39 24 40 24 40 25 41 25 41 2 23 2 23 1 23 1 23 7 43 7 43 7 44 7 44 22 42 22 42 21 42 21 -59.4602 -179.7829 62.3291 59.3622 -62.2821 179.5947 -53.6997 -175.4513 66.3077 126.0187 4.2672 -113.9738 53.4739 -65.8248 174.9656 -126.2228 114.4785 -4.7311 -1.2093 178.4686 178.4709 -1.8512 69.294 -53.5852 -168.2258 -109.7107 127.4101 12.7695 -150.841 25.9454 28.1268 -155.0868 -146.3074 30.9068 34.724 -148.0618 -0.1593 179.0137 0.4156 179.9795 55.6434 172.5224 -65.956 175.1313 -67.9897 53.5319 -64.039 52.84 174.3617 -55.6003 66.2003 -172.6829 63.8672 -174.3322 -53.2154 -177.671 -55.8705 65.2464 2.4633 -177.217 -118.4015 61.9182 124.0944 -55.5859 -177.5105 -54.0999 60.9485 -56.1411 67.2695 -177.6821 60.4511 -176.1383 -61.0899 178.5927 -0.0594 1.7372 -176.9149 -178.0267 3.3934 -1.172 -179.7519 177.7784 -0.4437 0.4461 -177.776 -177.5635 3.3977 -0.2141 -179.2529 -179.8928 -1.1187 -1.2309 177.5432 -179.5834 -0.0693 -0.97 178.5441 -0.2723 -179.4124 177.9738 -1.1663 -0.2319 -179.7788 178.8297 -0.7171 -179.7723 -0.1201 0.7145 -179.6333 178.6657 -0.9867 -0.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1174999999997 AuxInfo=1/0/N:19,20,10,24,25,14,8,9,12,13,23,17,18,22,21,16,15,11,2,1,7,5,6,4,3/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(19,20)/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:44ClClOO1NNN2CCCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;;s4s5s10;s3s8;s3s9;s6s10;s6;s6;s15;s15;s16;s16;s1s18;s2s17;s21s22;s7s19;s7s20;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370494 0.000000 7.740156 10.029347 0.000000 6.835291 8.834226 4.591723 0.000000 7.187242 8.689629 2.851374 2.273968 0.000000 5.132289 5.149742 7.286886 4.194540 4.988544 0.000000 9.069109 6.883753 10.627086 7.143589 7.922745 4.248596 0.000000 8.141206 10.124980 2.452920 2.734582 1.490916 6.292658 9.142644 0.000000 7.051632 8.197940 2.444825 3.635226 1.484185 5.381575 8.384178 2.473773 0.000000 5.618108 6.572345 4.880795 2.401370 2.501231 2.500628 5.912083 3.865238 2.980864 0.000000 6.438528 8.045000 3.971733 1.222765 1.405188 3.822026 6.950581 2.483338 2.550109 1.514601 0.000000 7.850409 10.439626 1.444284 3.664498 2.487167 7.031876 10.312242 1.536157 2.883958 4.638412 3.401314 0.000000 6.724653 8.624663 1.439730 4.350392 2.481225 6.238107 9.656559 2.886473 1.540225 3.940375 3.439511 2.408751 0.000000 5.350515 6.399408 6.192038 2.719974 3.805240 1.487386 5.125400 4.975723 4.493443 1.539325 2.497899 5.747733 5.332695 0.000000 4.000156 3.999561 7.449466 5.063832 5.564599 1.419587 5.153706 6.905484 5.662002 3.136039 4.538971 7.393907 6.265078 2.500199 0.000000 6.412244 5.413899 8.306834 4.984700 5.786521 1.428775 2.820444 7.090374 6.215130 3.436629 4.676754 8.028273 7.276496 2.509165 2.491828 0.000000 4.509600 2.685441 8.289626 6.301378 6.503463 2.465929 5.100392 7.924820 6.358206 4.148510 5.638979 8.416974 6.989932 3.749159 1.414305 2.943051 0.000000 2.685003 4.508599 7.093147 5.049593 5.613842 2.449795 6.469852 6.811824 5.705954 3.457744 4.611135 7.027811 5.973327 2.909204 1.414951 3.745608 2.443282 0.000000 6.743997 5.089729 9.632147 6.304573 7.177553 2.459076 2.427721 8.485357 7.546933 4.776134 6.049475 9.379887 8.551186 3.745013 3.007567 1.410812 3.031308 4.251211 0.000000 7.589209 6.471320 8.217317 4.814232 5.503290 2.470757 2.429125 6.739682 6.030243 3.537662 4.530245 7.884375 7.295739 2.940320 3.695529 1.408502 4.111763 4.905775 2.427313 0.000000 1.725877 3.968218 7.653712 6.268076 6.583915 3.714064 7.477835 7.761251 6.437905 4.616393 5.745828 7.774902 6.472848 4.274695 2.417514 4.888559 2.783745 1.391511 5.174522 6.102339 0.000000 3.969422 1.725436 8.752761 7.291112 7.342983 3.724227 6.361243 8.734610 7.014308 5.144432 6.581950 9.024086 7.404672 4.871169 2.416801 4.320001 1.391570 2.783176 4.253952 5.501867 2.378486 0.000000 2.688713 2.687918 8.487173 7.319461 7.415500 4.255935 7.474923 8.697092 7.082090 5.382138 6.668983 8.764793 7.194109 5.129110 2.836419 5.166168 2.449958 2.449212 5.220137 6.396754 1.396169 1.396836 0.000000 8.125540 5.921897 10.674398 7.232483 8.093664 3.726938 1.360831 9.374712 8.492910 5.829080 7.020327 10.398685 9.622461 4.871167 4.373703 2.416131 4.223797 5.647652 1.399467 2.759835 6.539323 5.388934 6.472118 0.000000 8.813545 7.102822 9.475810 6.034847 6.721933 3.735504 1.358037 7.901281 7.241731 4.912196 5.821644 9.133240 8.578068 4.309756 4.855277 2.415159 5.027608 6.137316 2.757442 1.402404 7.268588 6.384642 7.419237 2.326646 0.000000 8.385173 10.559655 3.419919 2.290117 2.142386 6.311085 9.026063 1.116838 3.433361 4.075603 2.566567 2.196096 3.882974 4.890741 7.067892 7.055976 8.199752 6.969063 8.431965 6.671561 8.026024 9.092093 9.052897 9.283349 7.790868 0.000000 9.113626 10.726789 2.777618 3.598282 2.116352 7.001943 9.489306 1.112892 2.771176 4.563851 3.286443 2.191843 3.337494 5.753584 7.668699 7.658792 8.590490 7.702838 9.068678 7.140068 8.649543 9.433939 9.495542 9.852500 8.193497 1.796422 0.000000 8.115557 8.864803 2.729043 4.360043 2.109005 6.183524 8.762347 2.744378 1.117206 3.828112 3.349432 3.290315 2.184508 5.344470 6.540827 6.849195 7.125910 6.714866 8.187787 6.476255 7.441916 7.812210 7.987377 9.012499 7.564781 3.763200 2.572130 0.000000 6.521007 7.146973 3.408700 3.935221 2.156477 4.688509 7.678324 3.444895 1.107469 2.541376 2.723816 3.897705 2.196778 4.062740 4.851570 5.492431 5.397329 5.031277 6.761391 5.405850 5.715521 6.038849 6.214311 7.716416 6.617419 4.281665 3.777125 1.782806 0.000000 4.805414 5.992964 4.613870 3.148660 2.823230 2.786919 6.553002 4.187310 2.832273 1.110157 2.173450 4.628378 3.472375 2.182924 2.883315 3.932949 3.798174 2.938098 5.137076 4.296708 3.875026 4.549749 4.622908 6.304591 5.673063 4.584973 4.932883 3.809178 2.216358 0.000000 6.375281 6.445309 5.261779 3.117956 2.772650 2.709716 5.400908 4.215282 3.017768 1.110866 2.166617 5.163562 4.262497 2.188548 3.428406 3.246185 4.136515 4.092293 4.604428 3.049095 5.184836 5.223320 5.710482 5.485713 4.325508 4.525132 4.675735 3.606515 2.392187 1.770237 0.000000 8.812334 11.533388 1.993444 4.504557 3.451830 8.093534 11.272705 2.206845 3.832599 5.701892 4.394641 1.105248 3.287712 6.772743 8.487529 9.060049 9.521550 8.097800 10.421532 8.852948 8.828306 10.122778 9.836165 11.410884 10.062727 2.643303 2.490620 4.023304 4.895569 5.731624 6.193578 0.000000 7.075668 10.144556 2.084870 3.448285 2.843061 6.713673 10.263127 2.204390 3.348011 4.501785 3.339242 1.103825 2.711728 5.416154 6.990056 7.827057 8.098137 6.450790 9.122165 7.851752 7.161273 8.642830 8.253375 10.224284 9.159243 2.523498 3.120681 4.022101 4.189369 4.406728 5.232244 1.809430 0.000000 5.717045 8.138700 2.083356 4.192306 2.823722 5.811981 9.550721 3.332458 2.208947 3.717715 3.364522 2.707084 1.103416 4.932074 5.694933 6.993024 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1.107451 2.186525 5.220337 4.284596 2.185750 3.543212 3.421874 4.314846 4.146113 4.802718 3.279117 5.259455 5.394019 5.849978 5.718064 4.578914 4.527641 4.523762 3.285198 2.284276 1.775064 0.000000 8.886325 11.767156 2.063290 4.708780 3.434016 8.293413 11.609181 2.191536 3.876260 5.845537 4.511191 1.101805 3.336643 7.001661 8.670497 9.305515 9.708489 8.244379 10.676572 9.160823 8.948959 10.285162 9.975391 11.693720 10.395456 2.607157 2.483610 4.115950 4.908966 5.936186 6.211854 0.000000 7.097636 10.302250 2.126180 3.879059 2.778125 7.074129 10.786144 2.185120 3.306053 4.766750 3.598154 1.111010 2.684801 5.864521 7.253646 8.241877 8.305693 6.660069 9.539764 8.348060 7.264132 8.765606 8.330466 10.680349 9.682530 2.504837 3.097618 4.009824 4.093825 4.638039 5.355870 1.807929 0.000000 6.229097 8.478652 2.124143 4.582580 2.777229 6.260278 10.008450 3.304646 2.188094 4.073222 3.652181 2.687059 1.112116 5.449080 6.159678 7.427147 6.878734 5.718333 8.658791 7.645536 6.096105 7.176969 6.849231 9.821876 8.986128 4.080615 4.012820 3.096046 2.494323 3.517263 4.420520 3.667997 2.476261 0.000000 7.729792 9.031506 2.060499 5.662076 3.432452 7.123610 10.386858 3.874467 2.195196 4.897039 4.582397 3.340871 1.102347 6.419475 7.127256 8.085405 7.632525 6.971809 9.345750 8.077116 7.359703 7.981834 7.884167 10.367601 9.297740 4.902602 4.120033 2.479621 2.566862 4.477983 4.836148 4.113979 3.668991 1.809011 0.000000 4.868644 6.860010 6.648862 2.581950 4.055660 2.139262 5.941226 5.079158 4.933772 2.179116 2.718000 5.994576 5.881169 1.102763 2.765149 3.276519 4.176041 2.669383 4.323182 3.903927 4.027522 5.122954 5.121870 5.523788 5.217979 4.782529 5.825762 5.698625 4.575715 2.558448 3.094343 6.910551 5.638800 5.511822 6.738039 0.000000 6.462100 7.338959 6.934895 2.717070 4.082797 2.113154 4.757868 5.118679 4.925992 2.186102 2.782793 6.350427 6.206758 1.099484 3.399064 2.545226 4.572732 3.944548 3.816404 2.550232 5.341943 5.807500 6.184249 4.709475 3.805814 4.876554 5.565276 5.386339 4.588024 3.094530 2.533196 7.215461 6.293829 6.142058 6.994212 1.746111 0.000000 5.709646 2.886918 9.035862 6.739045 6.905884 2.724596 4.461093 8.362488 6.756294 4.542483 6.071549 9.113568 7.714532 4.115557 2.195064 2.699588 1.091775 3.450078 2.636500 3.733568 3.886592 2.163975 3.452531 3.626477 4.456566 8.585775 8.861818 7.275712 5.746612 4.287319 4.393970 10.191909 8.912196 7.432278 7.980234 4.728595 4.733170 0.000000 2.872292 5.710955 7.086708 4.118634 5.027150 2.738895 6.911789 6.115884 5.570584 3.219408 3.974735 6.618041 6.136773 2.646589 2.202409 4.092782 3.456095 1.091466 4.767302 5.156048 2.158549 3.888273 3.447163 6.153342 6.447445 5.967031 7.018631 6.525622 5.029513 2.811856 4.142569 7.601169 6.009680 5.457770 6.875071 2.018852 3.611190 4.376334 0.000000 6.228072 4.615325 10.293534 6.814986 7.763376 2.752612 3.425933 9.074241 8.064534 5.265299 6.596796 10.026498 9.154815 4.114540 2.797638 2.197716 2.703968 3.877353 1.093324 3.433683 4.613104 3.702148 4.591758 2.168441 3.850892 8.996171 9.607442 8.609849 7.233496 5.362774 5.358569 11.036345 9.761590 8.836453 9.654455 4.463635 4.372655 2.519843 4.467994 0.000000 7.855540 7.174137 7.618324 4.377311 4.909007 2.749233 3.421142 6.060980 5.280339 3.101341 4.003648 7.363865 6.759961 2.707514 4.062577 2.202410 4.673444 5.133142 3.437802 1.093953 6.401033 6.048308 6.845227 3.850069 2.165368 6.105912 6.185687 5.384533 4.772692 3.952665 2.550530 8.235602 7.554458 6.948644 7.294811 3.732381 2.185946 4.332628 5.204017 4.372190 0.000000 2.933145 2.933004 9.477497 8.145317 8.191036 5.393798 8.568261 9.457900 7.995877 6.405431 7.557108 9.582665 8.188642 6.238341 3.971927 6.280016 3.466194 3.467766 6.255468 7.557906 2.191821 2.194261 1.091362 7.483919 8.558419 9.662685 10.298858 8.895243 7.105168 5.526604 6.840680 10.636327 8.952450 7.396277 8.418670 6.133036 7.259294 4.352525 4.345511 5.515236 7.918431 0.000000 8.721940 6.185964 12.010072 8.412699 9.363407 4.657246 2.092460 10.633277 9.637088 6.964846 8.235406 11.769621 10.909773 5.855064 5.102554 3.441950 4.816021 6.315306 2.173783 3.853472 7.079502 5.812955 6.908800 1.095891 3.296490 10.554445 10.967904 9.955065 8.832724 7.293580 6.764629 12.734248 11.670129 10.776014 11.349140 6.399087 5.716707 4.155581 6.843415 2.496188 4.945080 7.762188 0.000000 9.893418 8.204744 9.925446 6.673423 7.286508 4.651892 2.090480 8.331729 7.580583 5.585406 6.440772 9.707056 9.094674 5.002477 5.858800 3.443162 6.096121 7.116114 3.855183 2.176010 8.301403 7.467478 8.510000 3.297835 1.096164 8.338753 8.283608 7.490606 7.065024 6.376967 4.959060 10.512054 9.979129 9.366075 9.527776 5.921843 4.342848 5.410088 7.315117 4.946313 2.489962 9.549110 4.173023 0.000000 0.1888061 0.1088889 0.0807003 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= 284 285 285 285 286 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 96721 LenC2= 15676 LenP2D= 47628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.92D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1930.21528932100 -1930.20286222265 0.012427098349 -1930.46851020504 -0.265647982389 -1930.37229659551 0.096213609526 -1930.60277571878 -0.230479123272 -1930.61073232850 -0.007956609720 -1930.61167223048 -0.000939901979 -1930.61197439290 -0.000302162413 -1930.61199872854 -0.000024335648 -1930.61185017257 0.000148555971 -1930.61185565032 -0.000005477750 -1930.61185204931 0.000003601016 -1930.61185723121 -0.000005181901 -1930.61185742251 -0.000000191298 -1930.61185742904 -0.000000006538 -1930.61185742938 -0.000000000333 -1930.61185742941 -0.000000000034 -1930.61185742937 0.000000000037 -1930.61185743 18 1.924078792654e+03 -9.335354797810e+03 3.082712838667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. 1.09008441e+00 -3.86025145e-01 -5.22248140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020418115 -0.032544531 0.023524545 -0.029021127 -0.010422697 -0.032657418 0.016796234 -0.005364483 -0.009823688 0.001965900 0.024885347 0.066865445 0.001135044 -0.012356944 0.001817420 0.001860425 0.006443003 -0.000972921 -0.008001569 0.010974417 -0.003205137 0.000046360 0.014330094 0.005226728 -0.004597542 0.007239462 -0.008939611 -0.004589111 -0.005604154 -0.006445457 0.009136835 -0.013193365 -0.057567901 0.008837669 0.004078942 0.001589387 0.001571693 -0.002941176 -0.010885442 -0.003695450 0.002044408 0.008208408 0.000960462 0.010185049 0.005829156 0.011474066 -0.016519975 0.005126727 -0.000075690 0.006480919 -0.000707836 0.002208842 0.006831919 0.001753071 -0.006334698 -0.001007808 0.000617940 0.002071383 0.004555521 -0.000293321 -0.010333001 0.016410583 -0.013554765 0.015608788 0.005851249 0.017541920 -0.001237702 -0.006065137 -0.000345265 -0.004327986 0.000697394 -0.000686848 -0.000945587 0.004488637 -0.000917030 -0.002621278 -0.005712425 -0.007654438 -0.000362510 -0.004505632 0.001264424 -0.000607524 -0.004992450 0.003912886 0.002339755 0.001278436 0.003221625 -0.001121969 0.001585395 0.001468228 0.000739846 -0.000718200 0.002074303 -0.003285887 0.004077756 0.006276644 -0.003231146 0.001213796 0.005827948 -0.007064080 -0.002366514 0.002388632 -0.008019674 -0.000493822 -0.000334399 -0.000653025 0.007118581 -0.006312123 -0.001663570 -0.009449119 -0.004302530 0.000183966 0.000187640 -0.000234132 -0.000095433 -0.002045028 0.000412970 -0.000863816 -0.002383014 0.001429313 0.004472728 0.000894717 -0.000709325 -0.000310121 -0.001996754 -0.000425676 0.001303519 -0.000127248 0.000386100 -0.000072134 -0.001042791 0.000211443 0.066865445 0.011328413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1930.63116231766 -1930.63146730937 -0.000304991718 -1930.63146615314 0.000001156239 -1930.63154175888 -0.000075605740 -1930.63154156837 0.000000190503 -1930.63154178178 -0.000000213403 -1930.63154645429 -0.000004672510 -1930.63154691370 -0.000000459418 -1930.63154691761 -0.000000003903 -1930.63154691835 -0.000000000746 -1930.63154691846 -0.000000000113 -1930.63154691841 0.000000000055 -1930.63154692 12 1.923170586595e+03 -9.260552335381e+03 3.045813873868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97471 1.01016 1.08950 0.93023 1.79812 1.79323 1.79608 0.22793 0.22799 0.22803 0.86150 0.80287 0.83629 0.88638 0.77527 0.84358 0.74384 1.22401 0.97471 1.01017 1.08974 0.93039 1.79385 1.80179 1.79179 0.22827 0.22727 0.22837 0.80711 0.91225 0.78156 0.80464 0.93634 0.76303 1.13243 0.85934 0.95108 0.90121 1.06741 1.30597 1.02578 0.30752 0.45285 0.23812 1.13251 0.85921 0.96981 0.87174 1.30911 1.04080 1.02826 0.45771 0.37835 0.24358 1.15921 0.83108 0.82006 0.69763 0.95783 1.14615 0.97135 0.08123 0.39945 0.08319 1.15908 0.83111 0.80431 0.76669 0.98170 0.93958 1.17719 0.14283 0.05618 0.39303 1.15981 0.83030 0.89481 0.74800 1.01950 1.04005 0.84942 0.05821 0.14875 0.26339 1.17428 0.81422 0.73376 0.62076 0.78038 0.90486 0.96504 0.05096 0.12056 0.20112 1.17429 0.81423 0.73410 0.63221 0.94719 0.91013 0.78989 0.13722 0.14799 0.08899 1.17423 0.81413 0.72227 0.66377 0.85662 0.92930 0.90232 0.09863 0.20687 0.16501 1.17456 0.81416 0.78813 0.24430 0.88008 0.75197 0.84302 0.05026 0.15833 0.02904 1.17441 0.81418 0.74613 0.60578 0.95136 0.90599 0.72908 0.17600 0.13001 0.06880 1.17441 0.81418 0.74582 0.60065 0.74538 0.89423 0.94728 0.05879 0.11805 0.19100 1.17430 0.81416 0.72963 0.69500 0.76516 0.96628 0.90577 0.04066 0.26017 0.12276 1.17439 0.81408 0.76441 0.32624 0.86607 0.83243 0.87055 0.07355 -0.09869 -0.07488 1.17442 0.81411 0.76817 0.30506 0.89980 0.86748 0.79642 -0.10527 -0.08621 0.14681 1.17429 0.81405 0.74629 0.53175 0.86593 0.91716 0.86215 0.20652 0.06320 0.18239 1.17427 0.81404 0.74351 0.53409 0.88290 0.89172 0.87443 0.23902 -0.03030 0.22283 1.17433 0.81406 0.75070 0.52889 0.90097 0.93231 0.80014 0.00294 0.16681 0.24384 1.17432 0.81405 0.74842 0.54344 0.93940 0.89804 0.79824 0.16471 0.00181 0.24009 1.17450 0.81392 0.74798 0.67488 0.83649 0.86480 0.82974 0.10995 -0.05818 0.08586 1.17451 0.81393 0.74933 0.66184 0.79627 0.94290 0.79236 0.12208 -0.06587 0.07645 1.17431 0.81407 0.74744 0.53946 0.83969 0.94798 0.84939 0.12358 0.16340 0.09604 1.17444 0.81415 0.76843 0.50138 0.96184 0.85695 0.75861 0.15794 0.12464 0.21331 1.17444 0.81413 0.76760 0.50734 0.87032 0.93957 0.76823 0.11525 0.16980 0.21512 0.50299 0.23017 0.51124 0.25942 0.51088 0.25368 0.51517 0.24850 0.50866 0.23145 0.50933 0.24118 0.51457 0.25752 0.51202 0.28485 0.51163 0.29345 0.51451 0.25898 0.51307 0.22614 0.51242 0.21682 0.50939 0.18916 0.51144 0.21446 0.51258 0.22128 0.51490 0.25112 0.50649 0.20738 0.51609 0.24079 0.51635 0.24325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049728 -0.049130 -0.241716 -0.291085 -0.147166 -0.251694 -0.012250 -0.365937 -0.376244 -0.533156 0.266148 -0.301729 -0.289795 -0.473886 0.451854 0.419216 -0.363726 -0.346506 -0.314976 -0.322524 -0.079948 -0.063787 -0.295381 -0.331705 -0.341803 0.266847 0.229343 0.235440 0.236328 0.259887 0.249487 0.227911 0.203126 0.194922 0.226511 0.260788 0.270756 0.301454 0.274096 0.266138 0.233975 0.286125 0.243122 0.240398 0.00000 1.23591822e+00 -2.26217612e-01 -6.42943422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1414 -0.5750 -1.6342 3.5874 -174.7187 -175.3377 -167.7081 11.8912 -6.0234 -2.9247 -2.1305 -2.7496 4.8801 11.8912 -6.0234 -2.9247 68.0008 130.0272 -11.2172 93.9188 22.8784 67.6981 25.7777 50.1827 -14.3430 -14.6905 -10925.0157 -5787.5014 -1441.8705 167.5347 179.3768 36.3403 74.5369 -201.3378 37.1227 -3033.7300 -2061.0464 -1251.9857 9.4249 -101.2334 -138.5061 0 -1930.6315469 5.015E-9 9.681E-6 -1.5839867,-2.044245,3.6282317,8.8408149,-4.4782753,-2.1744489 C01 [X(C18H19Cl2N3O2)] 1.2359182 -0.2262176 -0.6429434 @ 0.000000996 0.000005441 0.000005583 0.000006516 -0.000005586 0.000011264 0.000011329 0.000012352 0.000008237 -0.000007080 0.000008130 -0.000003774 -0.000005136 -0.000007442 -0.000023568 0.000014213 0.000032434 -0.000021753 -0.000017206 -0.000009407 -0.000003050 0.000001405 0.000021567 -0.000001849 -0.000002019 -0.000008539 0.000004176 0.000004076 0.000003223 -0.000005588 -0.000007880 -0.000005789 0.000008778 -0.000017221 0.000004766 -0.000000638 0.000010532 -0.000007819 0.000002250 0.000011566 -0.000007818 0.000005941 0.000008901 -0.000023342 0.000020020 -0.000012060 -0.000025534 0.000012683 0.000003927 -0.000005782 -0.000001176 -0.000008102 0.000018745 -0.000000928 0.000006755 -0.000005474 0.000002825 -0.000005775 0.000013821 -0.000013550 0.000004401 -0.000021615 0.000008203 -0.000017259 -0.000000672 -0.000012531 0.000011869 0.000008837 0.000016910 -0.000000972 0.000005518 -0.000029551 0.000017225 0.000000971 0.000019857 0.000005378 0.000005169 -0.000001774 0.000001975 -0.000007935 -0.000003045 -0.000009870 -0.000003429 -0.000006893 -0.000002650 0.000004781 -0.000003912 0.000001087 -0.000002933 0.000001109 -0.000004916 0.000000758 -0.000001281 -0.000000682 0.000004240 -0.000005164 0.000003252 -0.000004108 0.000000049 0.000001063 0.000009339 0.000009851 0.000000316 -0.000005025 0.000000962 -0.000004226 0.000011259 0.000001225 0.000000035 -0.000002844 -0.000001103 0.000001663 -0.000000360 0.000002502 0.000001500 0.000003570 0.000005425 -0.000002565 -0.000000329 0.000001382 -0.000000803 -0.000001737 -0.000005880 0.000001333 -0.000003364 0.000006710 -0.000000402 -0.000002170 0.000006106 -0.000004489 -0.000005864 -0.000015041 361.1174999999997 AuxInfo=1/0/N:19,20,10,24,25,14,8,9,12,13,23,17,18,22,21,16,15,11,2,1,7,5,6,4,3/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(19,20)/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:44ClClOO1NNN2CCCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;;s4s5s10;s3s8;s3s9;s6s10;s6;s6;s15;s15;s16;s16;s1s18;s2s17;s21s22;s7s19;s7s20;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000210940 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H19Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.1174999999997 0 1 AuxInfo=1/0/N:19,20,10,24,25,14,8,9,12,13,23,17,18,22,21,16,15,11,2,1,7,5,6,4,3/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(19,20)/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:44ClClOO1NNN2CCCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;;s4s5s10;s3s8;s3s9;s6s10;s6;s6;s15;s15;s16;s16;s1s18;s2s17;s21s22;s7s19;s7s20;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25424.inp" -scrdir="/scratch/" chk=000210940-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 000210940 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000060 0.076846 0.025898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2360.9362415864 304 700 304 99 99 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1174999999997 AuxInfo=1/0/N:19,20,10,24,25,14,8,9,12,13,23,17,18,22,21,16,15,11,2,1,7,5,6,4,3/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(19,20)/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:44ClClOO1NNN2CCCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;;s4s5s10;s3s8;s3s9;s6s10;s6;s6;s15;s15;s16;s16;s1s18;s2s17;s21s22;s7s19;s7s20;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556518 0.000000 8.188303 10.389374 0.000000 6.563980 8.923966 4.917069 0.000000 6.970806 8.817328 2.877483 2.324959 0.000000 5.248899 5.249476 7.584894 4.228357 5.014120 0.000000 9.227460 7.051809 10.939121 7.427172 8.249151 4.304447 0.000000 7.947870 10.259652 2.484603 2.800001 1.482938 6.331668 9.440326 0.000000 7.179990 8.420458 2.486436 3.712229 1.478437 5.401048 8.534528 2.481198 0.000000 5.631957 6.720484 5.116946 2.448033 2.503868 2.520671 6.092312 3.881840 2.983243 0.000000 6.290074 8.174255 4.190658 1.274804 1.388761 3.862157 7.220870 2.485091 2.559046 1.536418 0.000000 7.940140 10.666269 1.476427 3.967673 2.473010 7.285070 10.708192 1.539084 2.894467 4.831838 3.586772 0.000000 7.196371 8.967445 1.469199 4.644099 2.473502 6.521492 9.947693 2.891852 1.546246 4.170313 3.641943 2.414389 0.000000 5.442164 6.514659 6.531102 2.747519 3.814750 1.486381 5.169557 5.009295 4.510559 1.545532 2.528038 6.047172 5.658501 0.000000 4.111676 4.113139 7.795966 5.011872 5.548800 1.422275 5.221209 6.908342 5.743012 3.157811 4.532983 7.613281 6.610000 2.504775 0.000000 6.514917 5.521865 8.598524 5.124250 5.937800 1.423213 2.881826 7.231113 6.280287 3.525432 4.815733 8.330235 7.549243 2.504564 2.492584 0.000000 4.618758 2.776737 8.607997 6.312299 6.551322 2.476576 5.205835 7.980724 6.476061 4.209971 5.687161 8.623582 7.299223 3.771100 1.427583 2.971223 0.000000 2.777315 4.620154 7.485165 4.868149 5.480413 2.475334 6.536667 6.715119 5.777517 3.432003 4.505659 7.208150 6.373785 2.924756 1.425826 3.754985 2.452526 0.000000 6.859165 5.187851 9.948608 6.423408 7.327907 2.489547 2.456713 8.626334 7.634382 4.872918 6.183599 9.689947 8.849702 3.761085 3.022998 1.425037 3.063432 4.274511 0.000000 7.727012 6.620468 8.507298 5.095823 5.794222 2.481205 2.455467 7.000466 6.139317 3.696637 4.785262 8.252999 7.563106 2.956675 3.735009 1.423767 4.184627 4.950717 2.426463 0.000000 1.823171 4.071002 8.054562 6.070274 6.433400 3.749069 7.562660 7.644643 6.540383 4.603231 5.633857 7.910410 6.884135 4.304502 2.442967 4.912590 2.795648 1.404825 5.207375 6.167118 0.000000 4.073150 1.822762 9.088557 7.251259 7.348708 3.748194 6.474783 8.753592 7.156198 5.197113 6.595654 9.192038 7.735393 4.903082 2.443081 4.355978 1.401535 2.797557 4.291330 5.585711 2.386172 0.000000 2.781975 2.782934 8.868196 7.201208 7.344439 4.302447 7.589694 8.648946 7.228081 5.416141 6.625516 8.906886 7.579131 5.176706 2.880575 5.212465 2.475893 2.476975 5.268751 6.489682 1.406948 1.410195 0.000000 8.251100 6.046627 10.981753 7.412127 8.315993 3.761946 1.369454 9.577560 8.603371 5.955697 7.206242 10.738836 9.910712 4.890028 4.406572 2.445863 4.286759 5.682184 1.408418 2.757905 6.587723 5.458164 6.544393 0.000000 8.956022 7.264654 9.759603 6.351689 7.068810 3.758935 1.366201 8.215466 7.375576 5.086237 6.107667 9.525723 8.838214 4.331831 4.903076 2.447339 5.115991 6.186543 2.759261 1.410791 7.339107 6.484383 7.522458 2.317287 0.000000 7.930068 10.581697 3.447072 2.289547 2.101400 6.310213 9.399071 1.102682 3.406870 4.048646 2.517075 2.198219 3.867352 4.881814 6.964862 7.205541 8.161958 6.703159 8.568329 7.002720 7.709333 8.977696 8.824141 9.516419 8.203537 0.000000 8.954125 10.873943 2.769914 3.495401 2.120701 6.894631 9.601174 1.108163 2.783323 4.458702 3.161997 2.176589 3.328928 5.605314 7.591071 7.634310 8.597644 7.556013 9.054492 7.205006 8.531595 9.447610 9.464093 9.887501 8.310952 1.800363 0.000000 8.241854 9.054089 2.763519 4.306783 2.119876 6.006241 8.666804 2.781657 1.109029 3.660967 3.229232 3.326335 2.175514 5.145182 6.489121 6.693512 7.140853 6.690985 8.065541 6.328833 7.501680 7.902310 8.109578 8.898281 7.439989 3.773924 2.625067 0.000000 6.603243 7.356728 3.432995 3.963706 2.134626 4.673411 7.841917 3.431956 1.101318 2.503756 2.696242 3.876767 2.181952 4.034532 4.899969 5.544745 5.496173 5.054686 6.839300 5.517007 5.771609 6.159654 6.326874 7.830156 6.764436 4.223306 3.792160 1.791509 0.000000 4.809463 6.068906 4.969489 3.159088 2.822011 2.745217 6.662576 4.231586 2.954251 1.107584 2.182829 4.857749 3.834754 2.179977 2.844597 3.946729 3.783216 2.873547 5.154883 4.390591 3.824388 4.534969 4.605572 6.353858 5.782729 4.519696 4.927772 3.822336 2.268794 0.000000 6.467463 6.710720 5.291480 3.192735 2.783575 2.785427 5.676086 4.192124 2.895512 1.107451 2.186525 5.220337 4.284596 2.185751 3.543213 3.421873 4.314847 4.146114 4.802718 3.279117 5.259455 5.394019 5.849979 5.718065 4.578914 4.527640 4.523762 3.285198 2.284276 1.775065 0.000000 8.886325 11.767156 2.063291 4.708780 3.434016 8.293413 11.609182 2.191537 3.876261 5.845537 4.511191 1.101806 3.336643 7.001661 8.670497 9.305515 9.708490 8.244379 10.676572 9.160824 8.948959 10.285162 9.975390 11.693721 10.395457 2.607157 2.483610 4.115951 4.908966 5.936186 6.211854 0.000000 7.097636 10.302251 2.126180 3.879059 2.778125 7.074130 10.786145 2.185121 3.306053 4.766750 3.598154 1.111010 2.684802 5.864521 7.253646 8.241877 8.305693 6.660070 9.539765 8.348061 7.264132 8.765607 8.330466 10.680350 9.682531 2.504837 3.097617 4.009824 4.093825 4.638039 5.355870 1.807928 0.000000 6.229098 8.478652 2.124143 4.582580 2.777230 6.260278 10.008450 3.304647 2.188094 4.073222 3.652181 2.687059 1.112116 5.449080 6.159678 7.427147 6.878734 5.718334 8.658792 7.645537 6.096105 7.176969 6.849231 9.821877 8.986129 4.080615 4.012820 3.096046 2.494323 3.517263 4.420520 3.667997 2.476261 0.000000 7.729792 9.031506 2.060499 5.662077 3.432452 7.123610 10.386858 3.874467 2.195196 4.897039 4.582397 3.340871 1.102347 6.419476 7.127256 8.085404 7.632525 6.971810 9.345750 8.077116 7.359704 7.981834 7.884167 10.367601 9.297740 4.902602 4.120033 2.479620 2.566862 4.477983 4.836148 4.113979 3.668991 1.809012 0.000000 4.868645 6.860011 6.648862 2.581950 4.055660 2.139262 5.941226 5.079158 4.933772 2.179116 2.718000 5.994576 5.881169 1.102762 2.765149 3.276518 4.176042 2.669384 4.323182 3.903927 4.027523 5.122953 5.121870 5.523788 5.217979 4.782529 5.825762 5.698625 4.575715 2.558448 3.094343 6.910552 5.638801 5.511823 6.738040 0.000000 6.462100 7.338959 6.934895 2.717070 4.082797 2.113154 4.757869 5.118679 4.925991 2.186102 2.782793 6.350427 6.206758 1.099484 3.399064 2.545226 4.572733 3.944549 3.816405 2.550232 5.341943 5.807500 6.184250 4.709476 3.805814 4.876555 5.565276 5.386339 4.588024 3.094530 2.533196 7.215461 6.293829 6.142059 6.994212 1.746111 0.000000 5.709647 2.886919 9.035863 6.739045 6.905885 2.724596 4.461092 8.362488 6.756294 4.542483 6.071549 9.113568 7.714533 4.115556 2.195064 2.699588 1.091775 3.450078 2.636499 3.733568 3.886592 2.163975 3.452532 3.626476 4.456566 8.585775 8.861819 7.275713 5.746613 4.287319 4.393971 10.191909 8.912196 7.432279 7.980234 4.728595 4.733169 0.000000 2.872292 5.710956 7.086708 4.118634 5.027150 2.738895 6.911790 6.115884 5.570583 3.219408 3.974735 6.618040 6.136773 2.646589 2.202409 4.092782 3.456095 1.091466 4.767302 5.156048 2.158549 3.888273 3.447164 6.153342 6.447446 5.967031 7.018631 6.525622 5.029512 2.811856 4.142569 7.601168 6.009680 5.457770 6.875072 2.018852 3.611191 4.376334 0.000000 6.228072 4.615325 10.293533 6.814986 7.763376 2.752612 3.425933 9.074240 8.064533 5.265298 6.596796 10.026497 9.154814 4.114540 2.797638 2.197716 2.703967 3.877352 1.093323 3.433682 4.613104 3.702147 4.591759 2.168441 3.850892 8.996171 9.607442 8.609848 7.233496 5.362774 5.358569 11.036345 9.761590 8.836453 9.654454 4.463635 4.372654 2.519841 4.467994 0.000000 7.855541 7.174137 7.618324 4.377310 4.909007 2.749233 3.421143 6.060979 5.280339 3.101341 4.003648 7.363865 6.759961 2.707514 4.062578 2.202410 4.673445 5.133142 3.437803 1.093953 6.401033 6.048308 6.845228 3.850070 2.165368 6.105912 6.185687 5.384533 4.772692 3.952665 2.550530 8.235602 7.554459 6.948645 7.294810 3.732381 2.185946 4.332628 5.204018 4.372190 0.000000 2.933145 2.933004 9.477497 8.145317 8.191036 5.393799 8.568261 9.457901 7.995877 6.405431 7.557108 9.582664 8.188642 6.238341 3.971927 6.280016 3.466193 3.467766 6.255467 7.557907 2.191822 2.194261 1.091362 7.483918 8.558420 9.662685 10.298858 8.895243 7.105168 5.526604 6.840681 10.636327 8.952450 7.396278 8.418671 6.133036 7.259295 4.352525 4.345511 5.515236 7.918431 0.000000 8.721940 6.185964 12.010072 8.412698 9.363407 4.657246 2.092459 10.633277 9.637087 6.964845 8.235406 11.769620 10.909773 5.855064 5.102554 3.441950 4.816021 6.315306 2.173783 3.853472 7.079502 5.812955 6.908801 1.095890 3.296490 10.554445 10.967904 9.955064 8.832724 7.293580 6.764629 12.734248 11.670129 10.776014 11.349140 6.399086 5.716707 4.155580 6.843415 2.496188 4.945080 7.762188 0.000000 9.893418 8.204744 9.925447 6.673423 7.286508 4.651892 2.090481 8.331729 7.580582 5.585406 6.440773 9.707056 9.094675 5.002477 5.858800 3.443163 6.096121 7.116114 3.855183 2.176010 8.301403 7.467478 8.510001 3.297835 1.096164 8.338753 8.283608 7.490607 7.065025 6.376968 4.959060 10.512054 9.979130 9.366076 9.527776 5.921843 4.342847 5.410088 7.315117 4.946313 2.489962 9.549111 4.173023 0.000000 C18H19Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1174999999997 AuxInfo=1/0/N:19,20,10,24,25,14,8,9,12,13,23,17,18,22,21,16,15,11,2,1,7,5,6,4,3/E:(1,2)(4,5)(7,8)(9,10)(12,13)(14,15)(19,20)/CRV:1.3,2.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:44ClClOO1NNN2CCCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;;s4s5s10;s3s8;s3s9;s6s10;s6;s6;s15;s15;s16;s16;s1s18;s2s17;s21s22;s7s19;s7s20;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1888061 0.1088889 0.0807003 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= 19306 NPrTT= 96721 LenC2= 15676 LenP2D= 47628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.92D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 284 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1930.24857471757 -1929.58173228009 0.666842437473 -1930.28914579952 -0.707413519427 -1930.48354837399 -0.194402574472 -1930.58321679280 -0.099668418811 -1930.62483490305 -0.041618110249 -1930.63055274073 -0.005717837683 -1930.63128194133 -0.000729200596 -1930.63141734833 -0.000135406997 -1930.63142884506 -0.000011496728 -1930.63154919407 -0.000120349014 -1930.63154523651 0.000003957563 -1930.63155221068 -0.000006974172 -1930.63155540058 -0.000003189904 -1930.63155583373 -0.000000433150 -1930.63155584732 -0.000000013586 -1930.63155584830 -0.000000000985 -1930.63155584841 -0.000000000108 -1930.63155584837 0.000000000044 -1930.63155585 19 1.923170679776e+03 -9.260552524165e+03 3.045814046955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652436 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 6.60D+02 1.67D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.27D+02 2.31D+00. 132 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 8.96D-01 1.18D-01. 132 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.27D-03 3.57D-03. 102 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 3.36D-07 5.22D-05. 12 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.59D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 8.90D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.367 13.487 302.114 27.060 8.874 181.883 437.533 19.456 551.777 64.882 26.984 353.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7333.200S 2017-11-20T11:19:22.000+01:00 -100.71771 -100.71659 -18.78002 -18.74534 -14.05984 -14.05132 -13.99993 -10.01628 -9.98970 -9.98892 -9.98548 -9.97919 -9.96497 -9.96116 -9.95932 -9.95670 -9.94565 -9.94421 -9.94297 -9.93747 -9.93591 -9.93445 -9.93381 -9.92591 -9.92371 -9.19670 -9.19558 -7.02257 -7.02146 -7.00870 -7.00831 -7.00758 -7.00717 -0.96310 -0.95114 -0.90813 -0.86988 -0.86671 -0.83550 -0.80274 -0.76703 -0.74890 -0.72986 -0.72234 -0.70249 -0.69340 -0.68621 -0.67237 -0.62689 -0.61017 -0.60432 -0.58012 -0.56870 -0.55908 -0.54086 -0.51095 -0.50787 -0.49277 -0.47553 -0.46267 -0.45344 -0.44874 -0.44587 -0.44262 -0.43882 -0.43386 -0.42841 -0.41766 -0.41074 -0.40742 -0.40294 -0.39648 -0.39094 -0.38612 -0.37947 -0.37435 -0.36634 -0.36374 -0.35733 -0.35194 -0.34602 -0.34429 -0.33431 -0.32902 -0.32538 -0.32330 -0.31429 -0.28651 -0.28366 -0.28106 -0.27945 -0.25529 -0.24941 -0.23899 -0.23644 -0.21916 -0.21034 -0.20736 -0.19683 -0.07840 -0.06854 -0.05657 -0.04854 -0.04543 -0.03862 -0.00549 0.03169 0.05202 0.05853 0.06389 0.06965 0.07755 0.07948 0.08239 0.08627 0.09727 0.10205 0.10705 0.10851 0.11834 0.12418 0.12649 0.13253 0.13456 0.13657 0.13703 0.14555 0.14726 0.15573 0.15855 0.16221 0.16433 0.16959 0.17447 0.17866 0.18478 0.18857 0.19040 0.19977 0.20607 0.21400 0.22210 0.23013 0.23718 0.25079 0.25445 0.26465 0.26752 0.26977 0.27193 0.27603 0.27971 0.28383 0.29027 0.29526 0.29616 0.30795 0.31320 0.31630 0.31958 0.32231 0.32836 0.33166 0.33716 0.34332 0.34630 0.34860 0.35691 0.35906 0.36515 0.37321 0.37660 0.38485 0.38565 0.38921 0.39336 0.40135 0.40499 0.40860 0.41316 0.42311 0.42856 0.43423 0.44202 0.44937 0.46276 0.46860 0.48016 0.48285 0.49087 0.49913 0.50837 0.51313 0.51593 0.52885 0.53643 0.54085 0.55549 0.58059 0.58548 0.58959 0.60174 0.60721 0.62040 0.62916 0.63595 0.64398 0.65142 0.65539 0.66062 0.67256 0.67634 0.68465 0.68998 0.70098 0.73045 0.74306 0.75329 0.79761 0.81178 0.81936 0.84199 0.84495 0.84894 0.86111 0.86890 0.87745 0.88710 0.89332 0.90145 0.91474 0.93063 0.93555 0.93929 0.94846 0.95816 0.97159 0.97915 0.98945 1.00009 1.02091 1.02837 1.03181 1.04776 1.05391 1.07866 1.09070 1.10326 1.11127 1.11819 1.13119 1.14423 1.15069 1.16691 1.17646 1.18271 1.21082 1.22331 1.24991 1.27151 1.30341 1.32185 1.36300 1.38901 1.41636 1.46415 1.47964 1.48852 1.59838 1.67120 1.68016 5.85704 5.86724 5.88650 5.89694 5.90070 5.90642 8.76380 8.84717 22.25817 22.33665 22.40344 22.44716 22.49543 22.51211 22.52197 22.53376 22.54732 22.56070 22.57546 22.62387 22.63232 22.63964 22.66078 22.67622 22.70041 22.75356 31.48929 31.50817 31.56262 41.49947 41.54578 217.65858 217.75871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049704 -0.049103 -0.241718 -0.291056 -0.147013 -0.251678 -0.012336 -0.366036 -0.376398 -0.533089 0.266069 -0.301805 -0.289756 -0.473989 0.451683 0.419270 -0.363512 -0.346368 -0.314955 -0.322650 -0.080026 -0.063873 -0.295320 -0.331551 -0.341676 0.266858 0.229381 0.235433 0.236350 0.259862 0.249488 0.227931 0.203159 0.194938 0.226512 0.260779 0.270825 0.301344 0.274075 0.266117 0.233972 0.286092 0.243092 0.240382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C -0.049704 -0.049103 -0.241718 -0.291056 -0.147013 -0.251678 -0.012336 0.130203 0.095385 -0.023739 0.266069 0.129285 0.131694 0.057615 0.451683 0.419270 -0.062167 -0.072293 -0.048838 -0.088678 -0.080026 -0.063873 -0.009228 -0.088459 -0.101294 0.00000 -1.17745171e+00 -3.56715421e-01 6.91983527e-01 2.65366642e+02 1.34872625e+01 3.02113667e+02 2.70601295e+01 8.87414688e+00 1.81883355e+02 -8.0644 -3.5490 -2.1396 -0.0009 0.0014 0.0018 8.4416 12.4972 16.2188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6420 12.4111 16.0654 35.3089 50.6602 61.6837 66.4456 76.4666 101.7513 140.0102 146.5818 161.2014 169.5214 193.9280 203.7228 205.6977 244.9798 265.1899 280.4695 306.3057 344.1621 346.5231 366.4606 381.2032 394.3736 399.8110 417.5844 443.7359 457.0582 478.7040 507.3557 511.5355 543.7803 556.6088 565.4601 594.0805 599.0980 632.1887 659.5666 671.8117 737.5329 740.3790 753.5299 783.8005 793.5707 803.9424 817.9578 831.9459 834.8601 850.1669 853.6663 884.7114 895.9813 917.1188 938.5890 952.7712 958.6170 971.6746 971.9460 1009.4512 1016.0022 1048.2172 1050.1528 1054.9324 1056.8772 1071.0144 1079.2522 1096.3318 1106.8929 1109.1436 1109.5365 1176.7060 1182.3574 1192.0325 1213.1925 1225.8764 1245.3293 1256.7452 1263.2322 1273.5144 1281.8640 1284.0756 1301.4306 1327.1989 1334.8150 1341.6159 1347.2073 1352.8802 1362.2912 1367.8537 1372.8274 1410.5395 1419.4444 1429.0360 1446.3102 1447.9439 1449.2176 1454.1233 1456.2791 1461.1233 1471.7855 1494.7007 1540.1530 1556.2583 1574.2363 1576.7120 1603.4086 2949.4161 2961.1984 2979.4281 2980.4269 2989.3563 3032.0975 3044.4300 3085.0562 3086.9249 3092.6912 3094.2459 3114.0251 3129.8601 3134.9323 3161.8944 3170.1982 3183.1335 3185.5341 3195.6006 6.5469 8.1488 6.3777 6.8418 4.4586 6.1949 5.4532 5.0573 5.9479 3.0701 7.0934 9.1450 7.2181 4.6068 3.9946 3.7856 4.5941 5.4025 2.9884 3.2987 4.1524 5.7276 5.0400 2.7600 2.3846 3.8314 5.6090 3.3433 4.1407 4.9251 4.2930 5.3322 2.6865 4.1441 3.6057 3.4600 4.6892 2.7032 6.5957 2.6362 3.5686 4.8258 10.7137 2.0250 2.5675 3.5180 1.5316 1.6678 1.4180 1.5155 1.3022 1.3647 2.6082 3.7089 3.2082 1.3644 6.5636 1.4434 5.6831 2.3650 3.0713 2.5199 2.1684 2.5370 2.1905 3.7618 2.8723 1.5380 1.9070 2.1144 1.8248 1.3620 2.7786 1.0707 1.5363 1.3053 2.0612 1.5442 1.5554 1.2070 1.2543 1.4727 4.0103 1.2505 1.7655 1.2282 1.8623 1.3620 1.4807 1.2936 5.0206 2.3307 2.9397 3.1601 1.0848 3.2362 1.1198 1.0980 1.1002 1.1240 2.2067 1.0791 6.8477 7.5126 5.8508 7.4169 7.2956 1.0683 1.0681 1.0651 1.0618 1.0646 1.0968 1.0695 1.0961 1.0964 1.0990 1.0940 1.0980 1.0882 1.0901 1.0952 1.0962 1.0919 1.0920 1.0942 0.0002 0.0007 0.0010 0.0050 0.0067 0.0139 0.0142 0.0174 0.0363 0.0355 0.0898 0.1400 0.1222 0.1021 0.0977 0.0944 0.1624 0.2239 0.1385 0.1823 0.2898 0.4052 0.3988 0.2363 0.2185 0.3608 0.5763 0.3879 0.5096 0.6650 0.6511 0.8221 0.4680 0.7564 0.6793 0.7195 0.9916 0.6365 1.6905 0.7010 1.1437 1.5586 3.5842 0.7330 0.9526 1.3397 0.6038 0.6801 0.5823 0.6454 0.5591 0.6294 1.2337 1.8380 1.6652 0.7297 3.5537 0.8029 3.1631 1.4199 1.8679 1.6313 1.4089 1.6635 1.4416 2.5423 1.9712 1.0892 1.3766 1.5325 1.3236 1.1111 2.2886 0.8964 1.3323 1.1558 1.8834 1.4370 1.4624 1.1534 1.2143 1.4307 4.0019 1.2978 1.8534 1.3025 1.9915 1.4688 1.6190 1.4261 5.5749 2.7321 3.4898 3.8022 1.3370 3.9975 1.3857 1.3679 1.3747 1.4138 2.8163 1.4205 9.5702 10.7202 8.5428 10.8636 11.0509 5.4754 5.5180 5.5708 5.5571 5.6054 5.9413 5.8406 6.1463 6.1557 6.1935 6.1716 6.2732 6.2809 6.3122 6.4512 6.4910 6.5185 6.5287 6.5834 0.1776 1.2637 0.2381 0.9281 0.7015 1.0256 3.6270 0.3619 1.0181 1.1840 0.3844 0.7329 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