Gaussian 09 GINC-KIMIK2063 CBGUSER 000295507 EM64L-G09RevD.01 22-Apr-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 215.5721999999999 0 1 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2676.inp" -scrdir="/scratch/" chk=000295507.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 000295507 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 12 29 13 7 13 28 13 14 30 8 9 12 16 10 11 17 10 18 19 11 20 21 22 23 24 25 26 27 15 31 32 33 34 1.7939 1.4439 0.9746 1.2235 1.4955 1.4101 1.0187 1.4292 1.4826 1.0233 1.5392 1.539 1.5386 1.1207 1.5424 1.5419 1.127 1.5304 1.1049 1.1099 1.5332 1.1071 1.1059 1.1083 1.108 1.1083 1.1084 1.1027 1.1041 1.5269 1.1211 1.1149 1.1056 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 13 13 13 14 8 8 8 9 9 12 4 4 4 10 10 11 6 6 6 10 10 18 6 6 6 11 11 20 7 7 7 8 8 22 7 7 7 9 9 24 2 2 2 6 6 26 3 3 4 5 5 5 15 15 31 1 1 1 14 14 33 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 13 28 28 14 30 30 9 12 16 12 16 16 10 11 17 11 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 4 5 5 15 31 32 31 32 32 14 33 34 33 34 34 110.075 118.0129 114.5937 119.2821 116.131 117.944 113.3495 110.8734 110.7592 108.2277 110.2835 109.201 107.3956 111.8039 108.5652 106.9869 111.6771 108.5876 109.0812 111.053 110.6284 108.8887 110.3634 110.0637 105.6968 111.0643 110.1364 110.3195 109.2945 110.05 105.8411 112.9093 108.6654 109.7963 109.7325 110.126 105.3227 113.3942 109.7078 108.2092 109.7607 109.6411 105.8407 104.4409 109.0477 108.4956 112.867 112.0606 109.6912 122.967 121.8387 115.1943 113.2579 108.7384 107.4115 109.099 110.9643 107.1664 109.1503 107.7496 107.7187 111.8478 111.9773 108.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 13 13 13 28 28 28 7 7 28 28 14 14 30 30 13 13 13 30 30 30 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 9 9 9 16 16 16 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 31 31 31 32 32 32 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 6 26 27 10 11 17 10 11 17 3 5 3 5 3 4 3 4 15 31 32 15 31 32 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 26 27 2 26 27 2 26 27 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 1 33 34 1 33 34 1 33 34 -178.1875 -57.2953 62.1357 -84.3167 152.0389 34.4461 64.1997 -59.4447 -177.0375 -14.6383 165.2887 -161.6516 18.2754 -13.3574 166.7147 -152.8171 27.255 -79.645 41.8133 157.4724 61.6422 -176.8996 -61.2404 57.1411 -65.768 178.4889 179.9146 57.0054 -58.7377 -62.605 174.4858 58.7427 -56.353 -177.5753 65.9495 -179.4016 59.3762 -57.0991 62.8093 -58.4129 -174.8882 72.6903 -45.6269 -170.0632 -164.1945 77.4883 -46.948 -45.2986 -163.6158 71.9479 -71.478 166.5401 51.8293 50.3941 -71.5877 173.7015 170.7135 48.7316 -65.9791 73.8558 -49.2552 -164.2836 -49.8645 -172.9754 71.9962 -169.8943 66.9948 -48.0336 -54.482 66.8978 -177.6065 68.5798 -170.0404 -54.5447 -175.1382 -53.7584 61.7373 53.2207 176.3025 -67.8375 174.9359 -61.9823 53.8777 -69.238 53.8437 169.7038 -63.7362 177.1254 55.4443 175.0083 55.8699 -65.8111 57.1587 -61.9798 176.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 7708 LenP2D= 24920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.65D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00163 0.00297 0.00416 0.00441 0.00496 0.00580 0.00748 0.00942 0.01023 0.01173 0.01495 0.01799 0.01972 0.03552 0.03658 0.03826 0.04036 0.04365 0.04598 0.04653 0.04735 0.04806 0.05138 0.05430 0.05455 0.05496 0.05577 0.05610 0.05746 0.05761 0.06040 0.06184 0.07164 0.08125 0.08141 0.08183 0.08260 0.08359 0.09149 0.09501 0.11240 0.12173 0.12724 0.13480 0.13558 0.15293 0.15631 0.15701 0.15948 0.16002 0.16099 0.16819 0.18379 0.20023 0.21723 0.21869 0.22161 0.22313 0.22934 0.23115 0.25101 0.26318 0.26879 0.27460 0.28000 0.28578 0.28821 0.28948 0.29523 0.29893 0.31071 0.31509 0.32044 0.32083 0.32669 0.32685 0.32780 0.32786 0.32786 0.32855 0.32926 0.33011 0.33071 0.33165 0.33216 0.33297 0.33496 0.34451 0.40605 0.41214 0.43842 0.43954 0.44756 0.52659 0.89544 RFO step: Lambda=-2.41883391D-07. 1 2 3 0.00194251 0.00000250 0.00000000 0.00000203 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.59992 2.78511 1.87004 2.40756 2.79953 2.62463 1.92899 2.65362 2.76059 1.93036 2.92713 2.92782 2.89835 2.09970 2.93502 2.92608 2.08900 2.91827 2.10046 2.08688 2.92938 2.09402 2.10329 2.09669 2.08753 2.09209 2.09302 2.10476 2.10260 2.89228 2.09219 2.08997 2.07959 2.07727 1.91179 2.11675 2.06312 2.09613 2.10145 2.10771 2.04926 1.93008 1.95532 1.88497 1.93641 1.88614 1.86779 1.95660 1.91301 1.85315 1.93206 1.89143 1.91565 1.94569 1.90357 1.90784 1.91285 1.93026 1.86156 1.94427 1.92684 1.90665 1.90713 1.92745 1.84924 1.96024 1.88636 1.89800 1.91008 1.93960 1.86646 1.96820 1.91644 1.88108 1.93179 1.89468 1.86809 1.87455 1.93166 1.92861 1.91814 1.91765 1.89339 2.14470 2.13171 2.00677 1.98320 1.85722 1.92733 1.88403 1.91543 1.89336 1.91974 1.83198 1.83653 1.96019 1.96137 1.94524 3.13609 -1.05318 1.04453 -1.38491 2.74552 0.67748 1.62823 -0.52452 -2.59257 -0.00683 3.13458 -3.01757 0.12384 -0.03929 3.10249 -2.93750 0.20428 -1.78520 0.28565 2.33707 1.12095 -3.09139 -1.03997 0.97785 -1.13674 3.11724 -3.13534 1.03325 -0.99595 -1.08267 3.08592 1.05672 -0.96461 -3.08684 1.16947 3.13781 1.01557 -1.01129 1.09520 -1.02704 -3.05390 1.08433 -1.01817 -3.10034 -3.03240 1.14829 -0.93387 -0.97858 -3.08107 1.11994 -1.21485 2.95953 0.93927 0.92716 -1.18164 3.08128 3.02881 0.92001 -1.10026 1.24798 -0.91512 -2.94422 -0.91917 -3.08227 1.17182 -3.00632 1.11376 -0.91534 -0.96942 1.12566 -3.10008 1.13974 -3.04835 -0.99091 -3.09590 -1.00081 1.05663 0.95057 3.10519 -1.13255 3.08422 -1.04435 1.00110 -1.17147 0.98315 3.02859 -1.10886 3.14089 0.93097 3.11893 1.08549 -1.12443 1.05851 -0.97493 3.09834 0.00006 -0.00009 -0.00004 -0.00033 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00005 -0.00006 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00037 -0.00059 -0.00028 -0.00026 -0.00048 3.60025 2.78482 1.86995 2.40710 2.79951 2.62483 1.92897 2.65357 2.76065 1.93034 2.92703 2.92792 2.89846 2.09964 2.93514 2.92617 2.08888 2.91825 2.10046 2.08689 2.92923 2.09404 2.10336 2.09668 2.08763 2.09208 2.09308 2.10477 2.10260 2.89217 2.09210 2.09006 2.07959 2.07730 1.91203 2.11656 2.06304 2.09631 2.10160 2.10819 2.04879 1.93008 1.95542 1.88499 1.93619 1.88618 1.86785 1.95642 1.91342 1.85268 1.93224 1.89136 1.91575 1.94571 1.90370 1.90780 1.91264 1.93038 1.86155 1.94440 1.92676 1.90653 1.90725 1.92751 1.84911 1.96020 1.88660 1.89791 1.91024 1.93955 1.86624 1.96829 1.91645 1.88112 1.93177 1.89467 1.86797 1.87461 1.93180 1.92869 1.91794 1.91749 1.89347 2.14480 2.13188 2.00650 1.98288 1.85731 1.92752 1.88433 1.91539 1.89315 1.91955 1.83188 1.83640 1.96055 1.96148 1.94511 3.13786 -1.05153 1.04642 -1.38691 2.74311 0.67501 1.62542 -0.52775 -2.59585 -0.00576 3.13585 -3.01565 0.12596 -0.03784 3.10374 -2.93675 0.20483 -1.78833 0.28276 2.33408 1.11862 -3.09347 -1.04215 0.97799 -1.13643 3.11752 -3.13542 1.03335 -0.99589 -1.08261 3.08616 1.05692 -0.96453 -3.08695 1.16964 3.13792 1.01550 -1.01110 1.09534 -1.02708 -3.05368 1.08477 -1.01781 -3.09985 -3.03204 1.14856 -0.93347 -0.97825 -3.08083 1.12032 -1.21565 2.95840 0.93831 0.92689 -1.18225 3.08085 3.02873 0.91960 -1.10049 1.24866 -0.91449 -2.94347 -0.91867 -3.08183 1.17238 -3.00593 1.11410 -0.91487 -0.96946 1.12601 -3.09993 1.13974 -3.04798 -0.99074 -3.09598 -1.00051 1.05674 0.95012 3.10480 -1.13309 3.08384 -1.04466 1.00062 -1.17190 0.98278 3.02806 -1.10912 3.14064 0.93050 3.11855 1.08513 -1.12502 1.05824 -0.97519 3.09785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000029 0.008076 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.175260e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 12 29 13 7 13 28 13 14 30 8 9 12 16 10 11 17 10 18 19 11 20 21 22 23 24 25 26 27 15 31 32 33 34 1.905 1.4738 0.9896 1.274 1.4814 1.3889 1.0208 1.4042 1.4608 1.0215 1.549 1.5493 1.5337 1.1111 1.5531 1.5484 1.1055 1.5443 1.1115 1.1043 1.5502 1.1081 1.113 1.1095 1.1047 1.1071 1.1076 1.1138 1.1126 1.5305 1.1071 1.106 1.1005 1.0992 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 13 13 13 14 8 8 8 9 9 12 4 4 4 10 10 11 6 6 6 10 10 18 6 6 6 11 11 20 7 7 7 8 8 22 7 7 7 9 9 24 2 2 2 6 6 26 3 3 4 5 5 5 15 15 31 1 1 1 14 14 33 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 13 28 28 14 30 30 9 12 16 12 16 16 10 11 17 11 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 4 5 5 15 31 32 31 32 32 14 33 34 33 34 34 109.5375 121.2806 118.208 120.0995 120.4044 120.7626 117.4139 110.5854 112.0314 108.0008 110.9482 108.0676 107.0167 112.1048 109.6076 106.1777 110.6987 108.3709 109.7586 111.4797 109.0664 109.3112 109.5983 110.5956 106.6596 111.3983 110.3999 109.2428 109.2704 110.435 105.9536 112.3137 108.0804 108.7472 109.4397 111.1306 106.9401 112.7696 109.8039 107.7781 110.6831 108.5571 107.0337 107.4037 110.6759 110.5009 109.9014 109.8733 108.4832 122.8824 122.138 114.9796 113.6292 106.4109 110.4277 107.9469 109.7461 108.4814 109.9931 104.9646 105.2255 112.3105 112.3781 111.4539 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 13 13 13 28 28 28 7 7 28 28 14 14 30 30 13 13 13 30 30 30 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 9 9 9 16 16 16 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 31 31 31 32 32 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 6 26 27 10 11 17 10 11 17 3 5 3 5 3 4 3 4 15 31 32 15 31 32 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 2 26 27 2 26 27 2 26 27 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 1 33 34 1 33 34 1 33 179.6846 -60.3428 59.8472 -79.3492 157.3068 38.8165 93.2909 -30.0531 -148.5433 -0.3911 179.598 -172.8937 7.0954 -2.2513 177.7595 -168.3063 11.7045 -102.2842 16.3667 133.9043 64.2256 -177.1234 -59.5858 56.0266 -65.1303 178.6048 -179.642 59.2011 -57.0638 -62.0327 176.8104 60.5456 -55.2683 -176.8632 67.006 179.783 58.1881 -57.9427 62.7501 -58.8448 -174.9757 62.1273 -58.3369 -177.6363 -173.7435 65.7924 -53.507 -56.0684 -176.5325 64.1681 -69.6058 169.5686 53.8161 53.1224 -67.7032 176.5443 173.5381 52.7125 -63.04 71.5042 -52.4325 -168.6913 -52.6644 -176.6012 67.1401 -172.2494 63.8138 -52.4449 -55.5439 64.4958 -177.6215 65.3025 -174.6578 -56.7751 -177.3819 -57.3422 60.5406 54.4638 177.9142 -64.8903 176.7128 -59.8368 57.3586 -67.1201 56.3303 173.5257 -63.5328 179.9598 53.3405 178.7016 62.1941 -64.4251 60.6482 -55.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.5721999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.354664 0.000000 4.649066 7.636137 0.000000 4.858358 5.877258 2.315734 0.000000 3.158929 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22407 0.97349 1.01260 1.07842 0.92290 1.80261 1.78477 1.80139 0.22760 0.22860 0.22769 0.91854 0.69692 0.90326 0.97109 0.56708 0.94582 1.13231 0.85953 0.94277 0.90552 1.09196 1.13366 1.23117 0.30144 0.41592 0.42944 1.13241 0.85930 0.96667 0.83722 1.24524 1.06576 1.11211 0.41945 0.22823 0.40315 1.15921 0.83110 0.82372 0.74079 0.96183 0.97419 1.15827 0.16724 0.16389 0.43141 1.15925 0.83108 0.82745 0.73573 0.96589 0.95760 1.15754 0.19107 0.12936 0.42561 1.17432 0.81412 0.72579 0.53612 0.88064 0.87507 0.86756 0.01687 0.04937 0.01056 1.17439 0.81414 0.72853 0.60325 0.83303 0.86149 0.88105 0.04325 0.09893 0.03981 1.17427 0.81421 0.72178 0.62459 0.88987 0.88961 0.89114 0.15043 0.15408 0.15779 1.17427 0.81420 0.72064 0.63553 0.88879 0.88539 0.89494 0.17085 0.15169 0.17392 1.17427 0.81417 0.72241 0.63371 0.89342 0.88884 0.88751 0.13315 0.14110 0.14516 1.17427 0.81417 0.72178 0.64036 0.89704 0.88635 0.88513 0.12285 0.13994 0.15106 1.17441 0.81415 0.74595 0.63983 0.82370 0.88971 0.87557 0.13010 0.14756 0.18093 1.17447 0.81440 0.79449 0.14620 0.85544 0.86432 0.78561 0.07330 0.06142 0.15914 1.17433 0.81431 0.73107 0.61616 0.77584 0.96098 0.88939 0.04399 0.26724 0.10548 1.17438 0.81413 0.73511 0.75084 0.95575 0.74732 0.92571 0.23804 0.06848 0.18612 0.50842 0.26201 0.50484 0.23881 0.51678 0.29918 0.51037 0.24514 0.51507 0.27178 0.51710 0.29297 0.51281 0.28117 0.51251 0.25666 0.51215 0.27012 0.51318 0.28278 0.52022 0.28831 0.52021 0.28049 0.50115 0.21722 0.49882 0.16054 0.49599 0.22043 0.49962 0.24278 0.50853 0.24697 0.50870 0.22591 0.50511 0.20067 -1.7999 2.9348 -0.3287 3.4585 -94.4499 -99.4689 -98.3498 -11.0831 -5.2432 -4.0768 2.9730 -2.0460 -0.9270 -11.0831 -5.2432 -4.0768 -117.6059 -23.8277 -10.7873 -77.8892 2.8996 -36.3135 -39.9497 -14.1058 -8.1254 6.1601 -6374.3179 -777.6651 -606.5361 -688.3497 -54.0802 -131.2567 -40.7576 -4.4108 -30.2683 -1224.2677 -1169.7445 -220.4474 -105.0855 13.9033 -67.2974 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 0 215.5721999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.499609 0.000000 5.120555 7.436216 0.000000 5.200101 5.847942 2.339558 0.000000 3.243263 7.642181 2.344869 2.355449 0.000000 8.659360 2.424192 5.542070 3.737280 5.848866 0.000000 6.576495 5.273608 2.856553 1.481449 3.743653 3.015780 0.000000 8.067290 2.946610 4.496296 3.135574 4.995555 1.548968 2.572623 0.000000 7.760381 3.809226 5.253846 3.118291 5.292249 1.549336 2.580419 2.547028 0.000000 7.602337 4.349081 3.358149 2.517665 4.478689 2.556543 1.553148 1.544282 2.985066 0.000000 7.256693 4.981935 4.306054 2.476256 4.789781 2.560465 1.548416 2.978953 1.550164 2.551454 0.000000 9.428327 1.473818 6.795238 4.896867 6.759600 1.533739 4.446588 2.556166 2.540068 3.925219 3.919490 0.000000 4.445104 6.908994 1.274026 1.388894 1.404236 4.965351 2.502085 4.070108 4.496723 3.258214 3.760548 6.094685 0.000000 2.822281 8.911757 2.827479 3.714284 1.460842 7.213860 4.985008 6.225960 6.731839 5.606163 6.146520 8.123108 2.486430 0.000000 1.904994 10.139284 3.714111 4.583429 2.503778 8.263328 5.819307 7.432013 7.557443 6.702602 6.823309 9.229819 3.451343 1.530526 0.000000 9.497172 2.593698 6.004733 4.414229 6.643906 1.111112 3.370261 2.167395 2.168596 2.792533 2.802142 2.141113 5.610981 7.975509 8.988492 0.000000 6.639952 6.218123 2.554626 2.080692 3.969452 3.983660 1.105450 3.508529 3.526081 2.171757 2.185617 5.468697 2.622107 5.012969 5.679655 4.135687 0.000000 7.351219 3.338758 4.328548 2.858509 4.349105 2.181650 2.861428 1.111515 2.821636 2.184439 3.386975 2.789722 3.688774 5.577250 6.842286 3.086108 3.871156 0.000000 8.948350 2.569160 5.165739 4.130288 5.807743 2.179497 3.530363 1.104327 3.501209 2.191839 3.984194 2.773781 4.898359 6.926835 8.223693 2.493232 4.340966 1.777302 0.000000 8.468747 4.092243 6.255336 4.101457 6.236349 2.196638 3.527120 3.512897 1.108107 3.985560 2.182822 2.780635 5.489990 7.686702 8.408164 2.501719 4.345785 3.837886 4.348635 0.000000 7.022427 4.139429 5.172089 2.872849 4.729074 2.185380 2.899998 2.841104 1.113012 3.424716 2.201499 2.762587 4.204612 6.186708 7.011781 3.089104 3.917855 2.661919 3.836914 1.773326 0.000000 8.537615 4.479286 4.044160 3.445392 5.463481 2.833308 2.170927 2.180902 3.397087 1.109518 2.833410 4.242831 4.160146 6.535019 7.559692 2.613078 2.432368 3.098429 2.509043 4.216011 4.102051 0.000000 7.369136 5.015472 2.793580 2.713358 4.158123 3.522180 2.176101 2.198879 3.986302 1.104673 3.499508 4.746563 2.964949 5.074252 6.271138 3.809500 2.508381 2.517262 2.552667 5.031031 4.249403 1.779207 0.000000 6.770605 5.925561 4.506784 2.668232 4.729567 3.524508 2.187417 3.984721 2.200213 3.511454 1.107084 4.733229 3.864260 6.063359 6.508755 3.816359 2.547166 4.213968 5.032173 2.529803 2.527975 3.839740 4.336957 0.000000 8.218593 5.110611 4.888991 3.410086 5.729582 2.826402 2.161391 3.383803 2.173147 2.822173 1.107580 4.228072 4.577727 7.021404 7.671396 2.612825 2.442556 4.063207 4.212526 2.481384 3.101026 2.652437 3.820948 1.780660 0.000000 8.838511 2.138188 6.698237 4.740345 6.310332 2.180797 4.635466 2.792740 2.834217 4.228003 4.256598 1.113789 5.860979 7.649312 8.776247 3.075022 5.723976 2.563689 3.101340 3.199677 2.598145 4.788394 4.909617 4.948382 4.806165 0.000000 9.964049 2.135122 7.575718 5.540580 7.479996 2.179581 5.037482 3.517686 2.732821 4.731313 4.186529 1.112649 6.828915 8.891065 9.894845 2.501942 6.017706 3.794249 3.803695 2.507684 3.029397 4.938474 5.653090 4.861005 4.388021 1.806728 0.000000 5.074916 5.615128 3.243603 1.020780 2.527502 3.591334 2.160155 3.233278 2.805181 3.085908 2.614082 4.513008 2.095957 3.986488 4.826000 4.439563 2.954221 2.737300 4.273246 3.722455 2.224824 4.054998 3.420195 2.688308 3.689257 4.189060 5.087423 0.000000 11.095994 0.989583 8.295823 6.653291 8.336416 3.296187 6.183302 3.844916 4.549534 5.298033 5.837317 2.031479 7.707308 9.597538 10.839570 3.507956 7.158627 4.071957 3.443597 4.713857 4.754731 5.465777 5.924039 6.723090 6.001757 2.413539 2.407281 6.324745 0.000000 2.936939 7.582805 3.251465 2.551009 1.021501 5.808213 4.029486 5.159486 5.099463 4.873476 4.791386 6.572787 2.117242 2.133456 2.856177 6.691204 4.418253 4.416184 6.040940 5.953349 4.369276 5.895180 4.737925 4.612131 5.822536 6.021245 7.204727 2.312688 8.206515 0.000000 3.801295 8.967084 2.327034 3.882321 2.067295 7.298739 4.925354 6.171663 6.968028 5.375688 6.258917 8.310213 2.509645 1.107141 2.147685 7.957268 4.801653 5.649141 6.772003 7.974250 6.571818 6.208966 4.683524 6.294636 7.016564 7.940983 9.139506 4.390016 9.706774 2.984823 0.000000 2.998685 9.116094 3.707194 4.403258 2.117786 7.639541 5.729753 6.599477 7.259823 6.186198 6.870658 8.384675 3.289807 1.105965 2.170125 8.479666 5.895222 5.817513 7.216788 8.226599 6.611018 7.175874 5.608104 6.846074 7.795405 7.793960 9.192867 4.514022 9.721700 2.512794 1.795890 0.000000 2.433662 11.069083 4.443086 5.595143 3.460221 9.257790 6.789426 8.342290 8.615312 7.581723 7.863757 10.219327 4.377785 2.198262 1.100471 9.972149 6.588708 7.743493 9.070185 9.486985 8.076365 8.415392 7.047535 7.574064 8.680977 9.750058 10.922250 5.877202 11.764273 3.862379 2.527253 2.514349 0.000000 2.436640 10.161420 3.466071 4.384887 2.761144 8.120909 5.461164 7.384120 7.317016 6.496182 6.401203 9.210158 3.332866 2.198158 1.099242 8.751015 5.158630 6.933360 8.230265 8.115150 6.888068 7.250964 6.148160 5.997879 7.163387 8.868879 9.815018 4.745537 10.918503 3.159911 2.542270 3.102536 1.817762 0.000000 1.0568417 0.1731658 0.1670482 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= 189 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 7671 LenP2D= 24793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.76D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1111.20357974041 -1111.17488194286 0.028697797550 -1111.46199198864 -0.287110045781 -1111.39126903178 0.070722956861 -1111.53887054605 -0.147601514272 -1111.55780751102 -0.018936964967 -1111.55821830923 -0.000410798209 -1111.55826070420 -0.000042394978 -1111.55826589458 -0.000005190376 -1111.55809376345 0.000172131135 -1111.55809413251 -0.000000369063 -1111.55809409122 0.000000041284 -1111.55809421914 -0.000000127914 -1111.55809422500 -0.000000005864 -1111.55809422518 -0.000000000174 -1111.55809422530 -0.000000000121 -1111.55809422528 0.000000000015 -1111.55809423 17 1.107441241368e+03 -4.880436448940e+03 1.528192993989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.08151878e-01 1.15464096e+00 -1.29332613e-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 17 8 8 7 7 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 0.005776956 0.035562176 0.014090459 -0.009608342 -0.015727801 -0.010632877 0.016241441 -0.060776897 0.002344576 0.002465659 -0.011667346 -0.006430122 0.002836861 -0.009397001 0.007083023 -0.002394599 0.011599710 0.001448044 0.011527326 -0.005082832 0.009495561 -0.007967580 -0.004975014 -0.005386586 -0.003294065 -0.001484768 0.003080439 0.003226508 -0.008756936 -0.005513891 0.002782173 -0.004364390 0.009848380 -0.001333904 -0.008384506 0.004482897 -0.016480337 0.063049960 -0.003508958 -0.006139172 -0.005730987 -0.015720515 0.001460477 -0.034504619 -0.004103007 0.003034379 0.006496768 -0.001352466 -0.003310674 0.013291874 -0.005393991 0.002270323 0.004351660 0.000489708 0.001583340 0.000853902 0.001745376 -0.000405118 0.000413558 0.000323289 0.001468843 0.003061134 -0.002226735 -0.001529705 0.000668068 0.001714764 0.001408590 0.000286004 0.001792489 0.001306932 -0.001545152 -0.001788144 -0.002146132 0.000153981 -0.001473642 0.008709370 0.004313185 0.001561634 0.003737598 0.003291160 0.007217024 0.002246656 0.004931871 -0.001110015 -0.009779983 0.007583286 -0.005924553 -0.003404925 0.002395356 -0.000704847 -0.002178651 0.009485360 0.005545855 0.000496640 -0.003225274 0.005522876 -0.002258456 0.001450735 -0.001225135 -0.000348426 0.002383771 -0.005290910 0.063049960 0.011655028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.57256243652 -1111.57261280692 -0.000050370402 -1111.57261213174 0.000000675182 -1111.57250951708 0.000102614653 -1111.57250945176 0.000000065321 -1111.57250966632 -0.000000214559 -1111.57251001793 -0.000000351607 -1111.57251003653 -0.000000018605 -1111.57251003690 -0.000000000364 -1111.57251003693 -0.000000000032 -1111.57251003694 -0.000000000006 -1111.57251004 11 1.107042754517e+03 -4.852372808783e+03 1.514433700606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -100.688432 -18.758396 -18.717702 -14.018043 -14.013739 -10.016509 -9.958761 -9.944106 -9.943391 -9.932611 -9.902361 -9.900050 -9.899646 -9.881677 -9.881589 -9.167126 -6.992537 -6.979624 -6.979131 -0.946843 -0.923354 -0.846523 -0.831683 -0.766106 -0.749899 -0.691827 -0.669626 -0.665973 -0.609003 -0.577005 -0.552546 -0.539927 -0.527507 -0.512049 -0.494903 -0.456917 -0.447929 -0.425853 -0.419935 -0.406068 -0.399704 -0.393920 -0.389088 -0.380454 -0.366628 -0.352034 -0.346252 -0.334936 -0.331406 -0.328177 -0.324548 -0.317305 -0.302577 -0.286929 -0.273716 -0.266342 -0.259422 -0.257992 -0.254889 -0.217449 -0.212619 -0.202854 -0.199906 -0.031600 0.013878 0.034641 0.039444 0.077850 0.083194 0.095838 0.103148 0.103375 0.111351 0.120703 0.123260 0.128197 0.128762 0.145372 0.146079 0.152884 0.155237 0.168606 0.172115 0.176042 0.181343 0.183180 0.186632 0.190842 0.200881 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97379 1.01278 1.07800 0.93197 1.80212 1.78474 1.80065 0.22795 0.22919 0.22815 0.90859 0.68906 0.88935 0.98729 0.62572 0.95468 1.13236 0.85949 0.94475 0.91861 1.13397 1.12863 1.17054 0.35014 0.41670 0.39983 1.13250 0.85924 0.96855 0.85838 1.25343 1.02523 1.10851 0.44719 0.24852 0.41898 1.15912 0.83121 0.81786 0.71640 0.99051 0.96490 1.16582 0.20773 0.14346 0.43517 1.15910 0.83126 0.81683 0.70531 0.98990 0.97334 1.16018 0.20320 0.15070 0.41358 1.17432 0.81413 0.72584 0.53254 0.87805 0.87730 0.86604 0.03511 0.04555 0.02348 1.17438 0.81414 0.73113 0.58724 0.83157 0.86629 0.88200 0.03630 0.07122 0.03387 1.17428 0.81423 0.72123 0.63626 0.88845 0.88416 0.88930 0.14050 0.14371 0.15259 1.17430 0.81421 0.72012 0.64188 0.88364 0.87872 0.89165 0.15765 0.15063 0.16406 1.17429 0.81418 0.72259 0.64099 0.89183 0.88293 0.88605 0.13745 0.14275 0.14318 1.17428 0.81418 0.72087 0.65527 0.89438 0.88251 0.88478 0.14325 0.14330 0.15091 1.17444 0.81416 0.74233 0.64450 0.84684 0.89788 0.82766 0.14746 0.16240 0.13935 1.17449 0.81448 0.79290 0.11658 0.84500 0.85807 0.79013 0.09937 0.04979 0.15468 1.17428 0.81432 0.73229 0.60452 0.78519 0.97625 0.88625 0.01874 0.23791 0.11075 1.17451 0.81408 0.74019 0.75520 0.94095 0.70274 0.92699 0.18195 0.10547 0.20412 0.51358 0.26397 0.51471 0.23012 0.51279 0.30323 0.51203 0.24348 0.51425 0.27764 0.51496 0.30995 0.51291 0.29039 0.51207 0.24276 0.51329 0.27086 0.51255 0.28023 0.51472 0.30200 0.51590 0.29076 0.49879 0.21642 0.49067 0.16533 0.49422 0.21428 0.50059 0.23296 0.51197 0.24816 0.50983 0.22628 0.50883 0.20820 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 Cl O O N N 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 -0.091913 -0.455006 -0.320529 -0.432188 -0.403404 0.027657 -0.028161 -0.444717 -0.476859 -0.436253 -0.463743 -0.397027 0.304514 -0.340494 -0.546211 0.222452 0.255169 0.183985 0.244491 0.208102 0.175090 0.196696 0.245174 0.215855 0.207224 0.183280 0.193339 0.284790 0.343999 0.291502 0.266442 0.239873 0.263895 0.282977 0.00000 -7.39847372e-01 1.27253997e+00 2.72829077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8805 3.2345 0.6935 3.8051 -96.8609 -101.0360 -97.6597 -11.9728 -7.0723 -4.8279 1.6580 -2.5171 0.8591 -11.9728 -7.0723 -4.8279 -141.2534 -23.0318 -4.7966 -87.0352 -12.7080 -33.4019 -37.7644 -11.9554 -2.0714 6.5375 -6701.2956 -870.8016 -616.5062 -804.9241 -113.3087 -199.5751 -40.2771 -4.7876 -27.9562 -1287.4524 -1193.5758 -235.6360 -113.7679 31.8782 -87.6827 0 -1111.57251 4.234E-9 6.077E-5 1.2326538,-1.8714083,0.6387545,-8.9015149,-5.2580649,-3.5894245 C01 [X(C10H19Cl1N2O2)] -0.7398474 1.27254 0.2728291 @ 0.000002251 0.000062847 0.000005641 0.000028502 0.000066589 0.000054784 -0.000064258 0.000309285 0.000084220 -0.000002663 0.000032114 -0.000023271 -0.000088371 -0.000004430 0.000078023 0.000000129 -0.000047113 -0.000036260 0.000013929 0.000029633 0.000058358 -0.000001839 0.000005451 0.000025372 0.000026789 -0.000035302 0.000041807 -0.000021298 0.000029171 0.000023106 -0.000028345 0.000048123 -0.000014532 -0.000098350 -0.000012658 -0.000088698 0.000113259 -0.000392738 -0.000111025 0.000010212 -0.000028669 0.000016419 -0.000029802 -0.000041148 -0.000048676 0.000009710 0.000015826 -0.000006165 0.000005380 0.000041496 -0.000016098 0.000014512 -0.000029201 -0.000004152 -0.000006630 -0.000012890 -0.000002083 -0.000007755 0.000025111 -0.000013803 -0.000006244 0.000026097 -0.000017056 0.000011684 -0.000019561 -0.000002801 0.000016066 -0.000022811 -0.000004075 -0.000005512 0.000015793 0.000010300 -0.000006652 0.000012970 0.000031356 0.000017559 -0.000016016 -0.000014385 0.000010599 -0.000006706 0.000000321 -0.000023922 -0.000016326 0.000000134 0.000022758 -0.000052911 -0.000019107 0.000057148 0.000006195 -0.000029999 0.000001896 0.000029589 -0.000003134 0.000005030 -0.000014550 -0.000020520 0.000013719 -0.000009440 0.000030651 0.000010508 0.000006178 0.000015351 215.5721999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295507 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.5721999999999 0 1 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3405.inp" -scrdir="/scratch/" chk=000295507-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 000295507 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 (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| 0.000481 0.000135 0.085734 0.029401 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.188582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.3238456381 196 448 196 63 63 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 34 34 34 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 0 215.5721999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.499610 0.000000 5.120555 7.436217 0.000000 5.200101 5.847943 2.339559 0.000000 3.243263 7.642182 2.344870 2.355449 0.000000 8.659360 2.424193 5.542071 3.737280 5.848866 0.000000 6.576495 5.273608 2.856553 1.481450 3.743654 3.015780 0.000000 8.067290 2.946610 4.496297 3.135575 4.995555 1.548968 2.572623 0.000000 7.760382 3.809226 5.253846 3.118291 5.292250 1.549335 2.580419 2.547028 0.000000 7.602337 4.349081 3.358150 2.517666 4.478690 2.556542 1.553148 1.544282 2.985066 0.000000 7.256694 4.981935 4.306055 2.476257 4.789782 2.560464 1.548416 2.978952 1.550164 2.551453 0.000000 9.428328 1.473817 6.795238 4.896867 6.759601 1.533739 4.446588 2.556165 2.540068 3.925219 3.919490 0.000000 4.445104 6.908994 1.274027 1.388893 1.404236 4.965350 2.502085 4.070108 4.496723 3.258214 3.760548 6.094685 0.000000 2.822280 8.911758 2.827479 3.714283 1.460842 7.213859 4.985008 6.225960 6.731839 5.606163 6.146520 8.123109 2.486430 0.000000 1.904994 10.139284 3.714111 4.583429 2.503778 8.263328 5.819307 7.432013 7.557443 6.702602 6.823309 9.229819 3.451343 1.530526 0.000000 9.497172 2.593698 6.004733 4.414229 6.643906 1.111112 3.370261 2.167394 2.168596 2.792532 2.802141 2.141113 5.610981 7.975509 8.988492 0.000000 6.639952 6.218123 2.554626 2.080692 3.969453 3.983659 1.105450 3.508529 3.526081 2.171757 2.185616 5.468697 2.622107 5.012969 5.679655 4.135686 0.000000 7.351219 3.338758 4.328548 2.858509 4.349105 2.181651 2.861429 1.111515 2.821636 2.184439 3.386975 2.789723 3.688774 5.577250 6.842285 3.086108 3.871156 0.000000 8.948350 2.569161 5.165739 4.130289 5.807744 2.179498 3.530363 1.104327 3.501209 2.191839 3.984194 2.773780 4.898358 6.926835 8.223692 2.493231 4.340965 1.777302 0.000000 8.468747 4.092243 6.255336 4.101457 6.236349 2.196637 3.527120 3.512896 1.108107 3.985560 2.182822 2.780635 5.489990 7.686702 8.408163 2.501719 4.345785 3.837886 4.348635 0.000000 7.022427 4.139429 5.172089 2.872849 4.729074 2.185379 2.899998 2.841104 1.113013 3.424716 2.201499 2.762588 4.204612 6.186707 7.011781 3.089104 3.917855 2.661920 3.836914 1.773326 0.000000 8.537616 4.479286 4.044161 3.445393 5.463481 2.833308 2.170928 2.180902 3.397087 1.109519 2.833410 4.242830 4.160146 6.535020 7.559692 2.613078 2.432368 3.098430 2.509043 4.216011 4.102051 0.000000 7.369137 5.015472 2.793581 2.713359 4.158124 3.522180 2.176101 2.198880 3.986302 1.104673 3.499507 4.746563 2.964949 5.074253 6.271138 3.809499 2.508380 2.517262 2.552666 5.031031 4.249403 1.779206 0.000000 6.770606 5.925561 4.506785 2.668233 4.729567 3.524507 2.187417 3.984721 2.200213 3.511453 1.107085 4.733229 3.864260 6.063359 6.508755 3.816359 2.547166 4.213968 5.032172 2.529803 2.527975 3.839740 4.336957 0.000000 8.218593 5.110611 4.888991 3.410086 5.729582 2.826401 2.161391 3.383802 2.173146 2.822172 1.107579 4.228072 4.577727 7.021404 7.671395 2.612825 2.442556 4.063207 4.212525 2.481384 3.101026 2.652437 3.820948 1.780660 0.000000 8.838511 2.138188 6.698237 4.740346 6.310332 2.180797 4.635467 2.792740 2.834217 4.228003 4.256598 1.113789 5.860978 7.649311 8.776247 3.075023 5.723976 2.563689 3.101340 3.199677 2.598145 4.788394 4.909617 4.948382 4.806165 0.000000 9.964049 2.135122 7.575719 5.540580 7.479997 2.179581 5.037482 3.517686 2.732821 4.731312 4.186529 1.112649 6.828915 8.891065 9.894845 2.501942 6.017706 3.794249 3.803695 2.507684 3.029397 4.938474 5.653090 4.861004 4.388020 1.806729 0.000000 5.074917 5.615128 3.243603 1.020779 2.527503 3.591333 2.160155 3.233278 2.805181 3.085907 2.614082 4.513008 2.095956 3.986488 4.826000 4.439562 2.954220 2.737299 4.273246 3.722454 2.224824 4.054997 3.420195 2.688308 3.689256 4.189059 5.087423 0.000000 11.095994 0.989582 8.295823 6.653291 8.336416 3.296188 6.183302 3.844915 4.549534 5.298033 5.837316 2.031478 7.707307 9.597538 10.839569 3.507956 7.158626 4.071957 3.443596 4.713857 4.754731 5.465776 5.924039 6.723090 6.001757 2.413539 2.407281 6.324744 0.000000 2.936939 7.582806 3.251465 2.551009 1.021500 5.808213 4.029486 5.159486 5.099464 4.873477 4.791387 6.572787 2.117241 2.133456 2.856177 6.691204 4.418254 4.416184 6.040940 5.953349 4.369277 5.895181 4.737926 4.612131 5.822536 6.021245 7.204727 2.312689 8.206515 0.000000 3.801295 8.967084 2.327034 3.882321 2.067294 7.298738 4.925354 6.171663 6.968028 5.375687 6.258917 8.310213 2.509645 1.107141 2.147685 7.957267 4.801653 5.649141 6.772003 7.974250 6.571818 6.208966 4.683524 6.294636 7.016563 7.940982 9.139506 4.390016 9.706774 2.984822 0.000000 2.998685 9.116095 3.707194 4.403257 2.117786 7.639541 5.729753 6.599478 7.259824 6.186198 6.870658 8.384675 3.289807 1.105965 2.170125 8.479666 5.895222 5.817513 7.216788 8.226599 6.611018 7.175875 5.608104 6.846074 7.795405 7.793960 9.192868 4.514023 9.721700 2.512793 1.795889 0.000000 2.433661 11.069083 4.443085 5.595142 3.460220 9.257789 6.789426 8.342290 8.615312 7.581723 7.863757 10.219327 4.377785 2.198262 1.100471 9.972148 6.588708 7.743493 9.070185 9.486984 8.076365 8.415392 7.047535 7.574064 8.680976 9.750057 10.922250 5.877202 11.764273 3.862379 2.527253 2.514348 0.000000 2.436639 10.161420 3.466071 4.384887 2.761143 8.120909 5.461164 7.384120 7.317017 6.496182 6.401203 9.210158 3.332866 2.198157 1.099242 8.751015 5.158630 6.933360 8.230265 8.115150 6.888068 7.250964 6.148161 5.997879 7.163387 8.868879 9.815019 4.745538 10.918503 3.159911 2.542270 3.102536 1.817762 0.000000 C10H19ClN2O2 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 0 215.5721999999999 AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:34ClOO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s2s6;s3s4s5;s5;s1s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s2;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0568419 0.1731658 0.1670482 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= 8778 NPrTT= 43149 LenC2= 7671 LenP2D= 24793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.76D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1111.21866337896 -1111.12619511520 0.092468263762 -1111.44662255290 -0.320427437702 -1111.39150660703 0.055115945876 -1111.52421479835 -0.132708191317 -1111.57124316846 -0.047028370116 -1111.57183740744 -0.000594238982 -1111.57198451980 -0.000147112352 -1111.57198922892 -0.000004709129 -1111.57239512790 -0.000405898980 -1111.57239656322 -0.000001435317 -1111.57239627380 0.000000289424 -1111.57239675768 -0.000000483882 -1111.57239677837 -0.000000020693 -1111.57239678196 -0.000000003591 -1111.57239678213 -0.000000000166 -1111.57239678214 -0.000000000015 -1111.57239678214 0.000000000000 -1111.57239678 18 1.107043199603e+03 -4.852373235427e+03 1.514433793403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.58D+02 4.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 5.94D+01 2.37D+00. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 2.08D-01 3.89D-02. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 1.17D-04 8.90D-04. 52 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 4.63D-09 5.30D-06. 5 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 1.75D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 465 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.192 -0.250 131.976 3.428 -3.282 111.098 212.570 7.147 248.855 10.802 -7.221 174.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.700S 2018-04-22T17:25:16.000+02:00 -100.68843 -18.75840 -18.71771 -14.01805 -14.01375 -10.01652 -9.95876 -9.94411 -9.94338 -9.93260 -9.90235 -9.90004 -9.89964 -9.88166 -9.88158 -9.16712 -6.99253 -6.97962 -6.97913 -0.94685 -0.92335 -0.84653 -0.83169 -0.76610 -0.74989 -0.69183 -0.66962 -0.66597 -0.60900 -0.57701 -0.55255 -0.53993 -0.52751 -0.51205 -0.49490 -0.45692 -0.44793 -0.42584 -0.41993 -0.40607 -0.39970 -0.39391 -0.38908 -0.38045 -0.36663 -0.35204 -0.34625 -0.33494 -0.33141 -0.32817 -0.32455 -0.31730 -0.30258 -0.28693 -0.27372 -0.26634 -0.25942 -0.25799 -0.25489 -0.21744 -0.21262 -0.20286 -0.19991 -0.03160 0.01388 0.03464 0.03944 0.07785 0.08320 0.09584 0.10315 0.10338 0.11136 0.12070 0.12327 0.12819 0.12877 0.14537 0.14609 0.15289 0.15524 0.16861 0.17212 0.17605 0.18135 0.18318 0.18663 0.19085 0.20089 0.20853 0.21683 0.22822 0.23031 0.23670 0.24441 0.25048 0.25926 0.26583 0.27886 0.28024 0.29346 0.29623 0.31531 0.32116 0.33024 0.33705 0.34535 0.35704 0.36359 0.37489 0.38367 0.38892 0.39434 0.39741 0.40970 0.41720 0.45682 0.46519 0.47067 0.49003 0.49812 0.50144 0.51151 0.51636 0.53212 0.56660 0.59111 0.59683 0.60552 0.62974 0.65729 0.67781 0.68822 0.70034 0.71586 0.74028 0.77077 0.77602 0.78812 0.79414 0.81127 0.82297 0.84843 0.85745 0.88005 0.88491 0.90491 0.94410 0.95377 0.95613 0.97430 0.98824 1.00638 1.03624 1.04642 1.04669 1.07499 1.08748 1.09168 1.11198 1.12195 1.13292 1.15260 1.17461 1.19348 1.19630 1.20997 1.23151 1.26815 1.30459 1.36121 1.39966 1.43180 1.46345 1.52984 1.66833 1.70776 5.90079 5.91099 5.92326 8.63758 22.38194 22.45623 22.48056 22.55996 22.59665 22.61483 22.62976 22.66551 22.68257 22.70202 31.47868 31.52335 41.48750 41.56967 217.50813 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 Cl O O N N 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 -0.091925 -0.455037 -0.320512 -0.432252 -0.403487 0.028287 -0.028003 -0.444953 -0.476955 -0.436112 -0.463589 -0.397197 0.304469 -0.340391 -0.546213 0.222304 0.255170 0.183958 0.244491 0.208079 0.175034 0.196604 0.245179 0.215761 0.207142 0.183298 0.193373 0.284791 0.344008 0.291514 0.266431 0.239862 0.263891 0.282979 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 Cl O O N N C C C C C C C C C C -0.091925 -0.111029 -0.320512 -0.147461 -0.111973 0.250592 0.227167 -0.016503 -0.093842 0.005672 -0.040686 -0.020526 0.304469 0.165902 0.000657 0.00000 6.65631480e-01 -1.33888475e+00 7.31090018e-02 1.63192407e+02 -2.49655314e-01 1.31975945e+02 3.42778097e+00 -3.28226543e+00 1.11098074e+02 -16.1438 -10.0341 -0.0002 0.0014 0.0017 6.7585 20.5521 24.1112 37.3017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6062 22.0982 37.2685 59.5715 80.5559 89.6624 106.0880 146.7671 179.4514 191.6130 227.1633 234.7950 265.3793 290.1454 326.8578 351.2037 374.7927 384.5360 419.7913 440.6660 465.6481 488.5143 504.6540 526.8168 592.5291 647.6972 697.5907 714.6804 777.2314 790.5289 820.3224 863.2132 883.7266 920.2440 938.0659 948.8079 961.2679 978.9902 982.9521 1003.4929 1041.4104 1057.4195 1071.5817 1086.2110 1092.0619 1125.9053 1146.3371 1151.1344 1169.3610 1179.0463 1203.6376 1216.9038 1229.5625 1241.2071 1256.3929 1264.9958 1293.5729 1300.2311 1308.7868 1315.9615 1329.9211 1338.7609 1347.4920 1363.1811 1368.4905 1373.6149 1410.0761 1429.9546 1439.2778 1451.5202 1457.3780 1466.4666 1467.6271 1472.6913 1479.3297 1501.9737 1623.2612 2917.0560 2935.9504 2954.6899 2962.8644 2977.1911 2982.6033 2985.4374 2995.6320 3014.2515 3030.5294 3044.7333 3054.0840 3057.9591 3059.2484 3064.2157 3152.9232 3542.1398 3549.6464 3573.3013 6.3091 4.5409 6.9949 5.6617 4.4096 3.8350 3.1983 3.7836 4.8746 2.6075 2.1230 4.2729 1.1971 2.0039 1.4508 1.8833 2.7992 2.8556 2.2490 2.4563 2.8550 3.5000 2.4545 1.4341 4.1914 2.7936 3.7991 8.4221 1.5403 2.3884 2.3671 2.3861 2.2466 1.9599 1.6615 2.0730 2.0083 2.7167 3.8753 1.8467 1.9617 2.1665 1.8225 1.4009 1.5606 2.0929 1.7375 1.7899 1.2302 1.6469 1.4321 1.3894 1.2969 1.3790 1.3288 1.3013 1.3453 1.1942 1.3607 1.4568 1.5616 1.3757 1.4778 1.3238 1.4442 1.3800 1.4397 1.1514 1.1024 1.3756 1.1199 1.1193 1.0899 1.0849 1.1419 2.1584 5.1464 1.0549 1.0662 1.0722 1.0920 1.0693 1.0731 1.0759 1.0592 1.0932 1.0858 1.1020 1.0902 1.0951 1.0964 1.0689 1.1118 1.0774 1.0768 1.0666 0.0010 0.0013 0.0057 0.0118 0.0169 0.0182 0.0212 0.0480 0.0925 0.0564 0.0645 0.1388 0.0497 0.0994 0.0913 0.1369 0.2317 0.2488 0.2335 0.2810 0.3647 0.4921 0.3683 0.2345 0.8670 0.6905 1.0893 2.5345 0.5482 0.8794 0.9385 1.0475 1.0337 0.9779 0.8614 1.0995 1.0934 1.5341 2.2061 1.0957 1.2535 1.4273 1.2330 0.9738 1.0966 1.5632 1.3453 1.3974 0.9911 1.3489 1.2224 1.2123 1.1552 1.2517 1.2358 1.2269 1.3263 1.1896 1.3733 1.4864 1.6273 1.4527 1.5809 1.4494 1.5935 1.5341 1.6865 1.3872 1.3455 1.7076 1.4014 1.4182 1.3831 1.3864 1.4723 2.8688 7.9897 5.2886 5.4151 5.5149 5.6479 5.5840 5.6247 5.6496 5.6004 5.8521 5.8756 6.0193 5.9913 6.0337 6.0460 5.9133 6.5116 7.9648 7.9935 8.0239 1.4122 0.6703 0.6022 13.6579 1.3670 10.2777 0.3179 18.8858 1.9470 7.2890 17.5142 1.2822 138.0881 0.1249 9.8955 26.2011 6.9787 3.8622 2.5356 1.8419 12.8396 12.4099 2.2833 201.9938 30.5365 9.2023 6.5820 15.9182 1.1721 1.4055 14.6999 7.9827 10.3400 10.4857 27.8588 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