Gaussian 09 GINC-KIMIK2070 CBGUSER 000213376 EM64L-G09RevD.01 17-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 317.0600999999998 0 1 AuxInfo=1/0/N:21,20,14,16,17,15,11,10,9,12,18,8,13,19,2,1,7,6,5,3,4/CRV:1.2,2.2,3.3,4.3,6.3,10.3,11.3,13.3,14.3,18.1/rA:36ClClOOOO1NCCCCC3C3C3C3C3CC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s8;s5s8;s3;s11;s1s12;s12;s13;s14;s5;s2s15s16;s4s6s7;s17;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s17;s7;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23598.inp" -scrdir="/scratch/" chk=000213376.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 000213376 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 17 20 21 13 18 9 11 8 19 10 17 19 19 34 35 9 10 22 23 24 25 26 12 27 28 13 14 15 16 29 18 30 18 31 20 32 33 21 36 1.7254 1.7223 1.4367 1.4511 1.4756 1.3856 1.4369 1.4432 1.2132 1.3896 1.0111 1.0093 1.5324 1.5326 1.1192 1.111 1.106 1.1053 1.1122 1.5053 1.1083 1.1054 1.4009 1.4071 1.3988 1.3951 1.0936 1.3951 1.0916 1.3986 1.0905 1.4465 1.1155 1.11 1.2048 1.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 10 19 19 34 4 4 4 9 9 10 3 3 3 8 8 23 5 5 5 8 8 25 3 3 3 12 12 27 11 11 13 1 1 12 12 12 16 13 13 18 14 14 18 5 5 5 20 20 32 2 2 15 4 4 6 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 19 17 34 35 35 9 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 14 14 12 15 15 16 29 29 18 30 30 18 31 31 20 32 33 32 33 33 15 16 16 6 7 7 115.4185 115.8591 115.9411 118.1696 119.9722 116.3635 108.6312 102.9877 107.9722 114.9938 110.6952 111.0492 114.1469 100.996 109.8747 110.7836 111.0949 109.4691 109.933 111.604 102.166 112.2071 110.7681 109.7294 106.5016 104.4777 111.1365 111.1894 113.9958 109.1097 123.2147 118.6285 118.1551 120.5024 117.3687 122.1279 121.0982 118.8633 120.0343 117.8588 121.04 121.101 118.8157 120.673 120.5112 112.5634 100.9035 109.9982 111.4322 111.7856 109.6404 118.9391 119.1237 121.937 123.9658 108.9982 126.9457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 17 20 17 20 20 21 20 21 21 36 21 36 3 6 3 6 -1 -1 -2 -2 180.6486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0927 180.0283 179.6441 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 11 11 11 9 9 9 19 19 19 8 8 17 17 17 10 10 10 34 34 35 35 4 4 4 10 10 10 22 22 22 4 4 4 9 9 9 22 22 22 3 3 27 27 28 28 11 11 14 14 11 11 13 13 1 1 12 12 12 12 29 29 13 13 30 30 14 14 31 31 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 11 11 11 8 8 8 19 19 10 10 10 17 17 17 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 8 23 24 12 27 28 9 10 22 6 7 8 25 26 20 32 33 4 6 4 6 3 23 24 3 23 24 3 23 24 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 1 15 1 15 16 29 16 29 18 30 18 30 18 31 18 31 2 16 2 16 2 15 2 15 67.4416 -173.6607 -58.1121 -125.0252 117.2105 -0.3266 -82.4144 155.2177 37.6806 1.4513 178.2047 -86.6652 38.5065 155.6874 76.1188 -164.9995 -49.2547 166.1235 -17.2458 13.2093 -170.16 -81.0081 165.8052 43.9001 33.7535 -79.4331 158.6618 160.6036 47.417 -74.4881 -122.1768 112.9978 -10.0117 119.8371 -4.9883 -127.9978 -6.8323 -131.6577 105.3328 123.2024 -56.314 -123.5633 56.9203 0.2782 -179.2383 -0.9149 179.4638 178.6037 -1.0176 -179.7791 0.9611 0.6798 -178.58 -179.0184 0.7982 0.6142 -179.5693 0.0346 179.9805 179.2858 -0.7682 179.9891 0.1437 0.1727 -179.6727 179.6949 -0.46 -0.2512 179.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11754 LenP2D= 36703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00323 0.00367 0.00565 0.00846 0.01021 0.01185 0.01339 0.01622 0.01802 0.01900 0.02053 0.02078 0.02108 0.02130 0.02131 0.02145 0.02150 0.02308 0.02556 0.03056 0.03529 0.04355 0.05048 0.05308 0.05807 0.05884 0.06271 0.06921 0.07263 0.07485 0.07569 0.08169 0.08562 0.10095 0.10968 0.11555 0.11694 0.12168 0.13814 0.14295 0.14358 0.15620 0.15936 0.15986 0.16002 0.16023 0.16036 0.16357 0.17419 0.19682 0.21217 0.21516 0.22179 0.22538 0.24269 0.24419 0.24799 0.24989 0.25124 0.25243 0.26325 0.27009 0.27466 0.29641 0.29806 0.30842 0.31644 0.32019 0.32186 0.32491 0.32591 0.32742 0.32777 0.32954 0.33085 0.33131 0.33453 0.33569 0.34410 0.34646 0.34750 0.35536 0.38490 0.38729 0.39471 0.39923 0.41556 0.42046 0.42239 0.43246 0.44946 0.45731 0.45860 0.46199 0.46323 0.47133 0.47434 0.48579 0.68404 0.95163 1.01929 RFO step: Lambda=-1.91195516D-08. 1 2 0.00103612 0.00000043 0.00000023 0.00000004 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 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 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 3.47262 3.44058 2.78189 2.78756 2.81442 2.67328 2.78255 2.78212 2.37408 2.59835 1.91961 1.92515 2.90803 2.90139 2.08928 2.08764 2.09607 2.09749 2.08172 2.87675 2.09524 2.08442 2.66730 2.68230 2.66200 2.66578 2.06786 2.65943 2.06424 2.66135 2.06608 2.79257 2.08594 2.10094 2.33068 2.03207 2.01341 2.02381 1.99868 2.06979 2.10302 2.11028 1.90829 1.86335 1.88259 1.98516 1.88895 1.93292 2.01066 1.81703 1.93027 1.90226 1.90519 1.89371 1.95738 1.93593 1.84408 1.91146 1.91423 1.89897 1.93241 1.85825 1.94132 1.90946 1.92745 1.89308 2.15379 2.09233 2.03656 2.09307 2.03663 2.15348 2.12910 2.05307 2.10094 2.05140 2.11468 2.11710 2.06986 2.10923 2.10410 2.01196 1.81766 1.91771 1.91822 1.90390 1.88986 2.07090 2.08631 2.12597 2.17384 1.90155 2.20774 3.15479 3.12433 3.14677 3.12634 1.31282 -2.88847 -0.85763 -2.07210 2.13709 0.07794 -1.70581 2.42264 0.34457 -0.01206 3.11826 -1.71137 0.43202 2.48702 1.10965 -3.07070 -1.04978 3.12802 -0.02511 -0.02848 3.10158 -1.24251 3.00661 0.94102 0.83836 -1.19570 3.02189 2.99429 0.96023 -1.10536 -1.31928 2.80675 0.72394 2.85762 0.70046 -1.38235 0.72580 -1.43136 2.76901 2.67649 -0.50001 -1.56397 1.54272 0.51845 -2.65805 -0.03625 3.11000 3.13921 0.00228 -3.10994 0.04472 -0.00095 -3.12948 -3.14026 -0.00181 -0.00319 3.13526 0.00065 -3.14066 3.12882 -0.01249 3.14118 0.00279 0.00273 -3.13565 -3.13995 -0.00160 0.00136 3.13971 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00003 -0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00008 -0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00009 0.00009 0.00015 0.00016 0.00044 0.00047 0.00049 0.00025 0.00026 0.00028 0.00016 0.00016 0.00013 0.00007 0.00008 -0.00003 -0.00003 -0.00006 0.00070 0.00070 -0.00059 -0.00059 0.00006 0.00004 0.00001 0.00005 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00010 -0.00007 -0.00008 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00005 -0.00013 -0.00017 -0.00018 -0.00022 -0.00016 -0.00020 -0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00007 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00003 -0.00001 0.00002 -0.00004 -0.00004 0.00006 -0.00002 0.00002 0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00005 0.00001 -0.00007 0.00013 0.00001 0.00002 0.00001 0.00015 0.00022 0.00019 0.00004 -0.00002 -0.00005 0.00016 0.00012 0.00019 0.00023 0.00020 0.00052 0.00050 0.00052 0.00009 0.00004 0.00010 0.00005 -0.00003 -0.00003 -0.00003 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00036 0.00036 0.00032 0.00030 0.00030 0.00027 0.00037 0.00037 0.00034 -0.00060 -0.00056 -0.00069 -0.00064 -0.00067 -0.00062 0.00011 0.00005 0.00007 0.00001 -0.00005 0.00005 -0.00001 0.00009 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00006 -0.00010 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00002 -0.00009 0.00003 0.00003 0.00003 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00005 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00003 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00007 -0.00005 0.00001 0.00005 -0.00004 -0.00005 -0.00002 0.00003 0.00003 0.00001 -0.00010 0.00005 -0.00004 0.00004 0.00003 0.00013 -0.00013 0.00000 0.00007 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00008 0.00022 0.00010 0.00017 0.00017 0.00059 0.00069 0.00068 0.00029 0.00024 0.00022 0.00033 0.00028 0.00032 0.00030 0.00029 0.00049 0.00047 0.00045 0.00078 0.00073 -0.00049 -0.00054 0.00003 0.00001 -0.00002 0.00010 0.00008 0.00005 0.00006 0.00004 0.00001 0.00026 0.00029 0.00025 0.00024 0.00028 0.00023 0.00030 0.00033 0.00028 -0.00074 -0.00072 -0.00087 -0.00086 -0.00083 -0.00082 0.00007 0.00000 0.00006 0.00000 -0.00003 0.00007 -0.00001 0.00009 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00007 -0.00009 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00005 3.47260 3.44050 2.78193 2.78759 2.81445 2.67329 2.78257 2.78212 2.37411 2.59833 1.91961 1.92517 2.90801 2.90139 2.08927 2.08763 2.09607 2.09750 2.08171 2.87677 2.09523 2.08442 2.66726 2.68235 2.66203 2.66574 2.06787 2.65941 2.06424 2.66140 2.06608 2.79256 2.08595 2.10094 2.33068 2.03208 2.01345 2.02379 1.99868 2.06979 2.10303 2.11025 1.90826 1.86342 1.88260 1.98519 1.88891 1.93290 2.01066 1.81700 1.93027 1.90233 1.90515 1.89372 1.95743 1.93589 1.84403 1.91144 1.91426 1.89900 1.93242 1.85815 1.94136 1.90943 1.92749 1.89311 2.15392 2.09221 2.03656 2.09314 2.03658 2.15345 2.12911 2.05306 2.10094 2.05145 2.11463 2.11710 2.06987 2.10925 2.10407 2.01195 1.81766 1.91770 1.91821 1.90393 1.88984 2.07094 2.08631 2.12592 2.17383 1.90158 2.20771 3.15479 3.12437 3.14669 3.12656 1.31293 -2.88830 -0.85745 -2.07151 2.13778 0.07863 -1.70552 2.42289 0.34480 -0.01174 3.11854 -1.71105 0.43232 2.48731 1.11014 -3.07023 -1.04932 3.12881 -0.02438 -0.02896 3.10103 -1.24249 3.00662 0.94100 0.83846 -1.19562 3.02195 2.99435 0.96028 -1.10535 -1.31902 2.80704 0.72418 2.85786 0.70073 -1.38213 0.72609 -1.43103 2.76930 2.67575 -0.50073 -1.56484 1.54186 0.51762 -2.65887 -0.03618 3.11001 3.13927 0.00228 -3.10996 0.04480 -0.00097 -3.12939 -3.14030 -0.00185 -0.00317 3.13529 0.00066 -3.14059 3.12874 -0.01252 3.14114 0.00277 0.00269 -3.13568 -3.13993 -0.00160 0.00133 3.13966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.005309 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.555121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 17 20 21 13 18 9 11 8 19 10 17 19 19 34 35 9 10 22 23 24 25 26 12 27 28 13 14 15 16 29 18 30 18 31 20 32 33 21 36 1.8376 1.8207 1.4721 1.4751 1.4893 1.4146 1.4725 1.4722 1.2563 1.375 1.0158 1.0187 1.5389 1.5353 1.1056 1.1047 1.1092 1.1099 1.1016 1.5223 1.1088 1.103 1.4115 1.4194 1.4087 1.4107 1.0943 1.4073 1.0923 1.4083 1.0933 1.4778 1.1038 1.1118 1.2333 1.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 10 19 19 34 4 4 4 9 9 10 3 3 3 8 8 23 5 5 5 8 8 25 3 3 3 12 12 27 11 11 13 1 1 12 12 12 16 13 13 18 14 14 18 5 5 5 20 20 32 2 2 15 4 4 6 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 19 17 34 35 35 9 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 14 14 12 15 15 16 29 29 18 30 30 18 31 31 20 32 33 32 33 33 15 16 16 6 7 7 115.3598 115.9557 114.5161 118.5902 120.4939 120.9103 109.3371 106.7623 107.8643 113.7412 108.2291 110.7479 115.2023 104.1082 110.5966 108.9914 109.1595 108.5015 112.1498 110.9208 105.658 109.5186 109.6772 108.8028 110.7192 106.4698 111.2293 109.4042 110.4348 108.4653 123.4032 119.882 116.6865 119.9243 116.6901 123.3851 121.9886 117.6321 120.3751 117.5365 121.1621 121.3012 118.5941 120.85 120.5559 115.2766 104.1443 109.8766 109.9058 109.0855 108.2808 118.6538 119.5369 121.8091 124.5517 108.9507 126.4941 -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 A58 A59 A60 17 20 17 20 21 20 21 36 21 3 6 3 -1 -1 -2 180.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.011 180.2967 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 11 11 11 9 9 9 19 19 19 8 8 17 17 17 10 10 10 34 34 35 35 4 4 4 10 10 10 22 22 22 4 4 4 9 9 9 22 22 22 3 3 27 27 28 28 11 11 14 14 11 11 13 13 1 1 12 12 12 12 29 29 13 13 30 30 14 14 31 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 11 11 11 8 8 8 19 19 10 10 10 17 17 17 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 8 23 24 12 27 28 9 10 22 6 7 8 25 26 20 32 33 4 6 4 6 3 23 24 3 23 24 3 23 24 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 1 15 1 15 16 29 16 29 18 30 18 30 18 31 18 31 2 16 2 16 2 15 2 75.2192 -165.4974 -49.1383 -118.7227 122.4463 4.4657 -97.7359 138.8073 19.7426 -0.6912 178.6633 -98.0542 24.7527 142.4959 63.5781 -175.9382 -60.1478 179.2226 -1.4387 -1.6315 177.7072 -71.1907 172.2661 53.9163 48.0347 -68.5085 173.1417 171.5604 55.0172 -63.3325 -75.5891 160.8148 41.4785 163.7293 40.1333 -79.203 41.585 -82.011 158.6527 153.3515 -28.6483 -89.6091 88.3911 29.7048 -152.295 -2.0771 178.1899 179.8636 0.1306 -178.1862 2.5625 -0.0546 -179.306 -179.9236 -0.1036 -0.1826 179.6374 0.0372 -179.9467 179.2684 -0.7155 179.9761 0.16 0.1564 -179.6597 -179.9061 -0.0917 0.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 317.0600999999998 AuxInfo=1/0/N:21,20,14,16,17,15,11,10,9,12,18,8,13,19,2,1,7,6,5,3,4/CRV:1.2,2.2,3.3,4.3,6.3,10.3,11.3,13.3,14.3,18.1/rA:36ClClOOOO1NCCCCC3C3C3C3C3CC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s8;s5s8;s3;s11;s1s12;s12;s13;s14;s5;s2s15s16;s4s6s7;s17;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s17;s7;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355018 0.000000 4.136042 6.568467 0.000000 2.906857 7.374896 3.133163 0.000000 4.868861 6.885703 4.082235 3.391477 0.000000 4.998476 9.649519 4.425917 2.295688 4.709249 0.000000 3.595026 8.850006 4.969008 2.259316 5.450369 2.330103 0.000000 3.875279 7.365565 2.492700 1.475563 2.432058 2.726211 3.624234 0.000000 4.460610 7.613883 1.436697 2.443412 3.570561 3.204174 4.282180 1.532391 0.000000 3.649709 6.180992 2.877498 2.354276 1.436859 4.129256 4.566188 1.532594 2.584894 0.000000 3.109579 6.022908 1.451122 3.035316 4.774260 4.632930 4.474815 3.079579 2.441225 3.371415 0.000000 2.719021 4.518406 2.369067 3.673608 4.691585 5.685434 5.239578 3.708157 3.484736 3.340737 1.505270 0.000000 1.725397 3.979399 3.507641 3.669664 4.729166 5.887672 4.991761 4.056248 4.313057 3.461113 2.557035 1.400863 0.000000 4.010446 3.987514 2.876042 4.897420 5.201149 6.839920 6.610904 4.618113 4.203021 4.038500 2.505080 1.407102 2.408853 0.000000 2.674417 2.690342 4.657535 4.873721 5.285657 7.148242 6.180582 5.165595 5.525825 4.248860 3.845680 2.450122 1.398764 2.809337 0.000000 4.513908 2.695822 4.184343 5.857572 5.705982 7.953415 7.559594 5.612993 5.428689 4.725388 3.800746 2.440102 2.789022 1.395101 2.442703 0.000000 6.060519 7.399909 4.337334 4.476470 1.443204 5.500575 6.607838 3.202216 3.874143 2.441650 5.351702 5.322319 5.641453 5.522766 6.146961 6.024800 0.000000 3.966846 1.722324 4.900551 5.827397 5.733047 8.067985 7.354672 5.828148 5.972322 4.800752 4.300733 2.796095 2.393014 2.404894 1.395076 1.398649 6.310290 0.000000 3.833335 8.686374 4.077024 1.385623 4.416214 1.213199 1.389585 2.425027 3.128490 3.611591 3.972326 4.860840 4.871988 6.122603 6.113341 7.155457 5.433651 7.131150 0.000000 6.674457 8.539543 4.278097 4.569132 2.403612 5.016990 6.575710 3.151705 3.501314 3.086382 5.497608 5.838269 6.371808 6.098452 7.100820 6.841804 1.446528 7.297679 5.257060 0.000000 7.375115 9.559023 4.602927 4.986327 3.473695 4.920720 6.797324 3.595946 3.640968 3.968066 5.906074 6.497407 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3.794804 3.550948 3.814178 1.522313 0.000000 1.837632 4.086384 3.762655 3.817257 5.557704 5.963421 4.572731 4.607169 4.636068 4.651669 2.583706 1.411473 0.000000 4.120633 4.105374 2.829830 4.249222 4.911873 6.537230 5.926870 4.237465 4.035760 3.765113 2.546612 1.419410 2.409673 0.000000 2.772483 2.784366 4.912528 4.832223 6.040155 7.041113 5.496102 5.611596 5.819825 5.339846 3.890427 2.482896 1.408667 2.825579 0.000000 4.638373 2.797569 4.219541 5.183045 5.434634 7.541235 6.684479 5.301898 5.339818 4.566028 3.858388 2.475110 2.801364 1.410670 2.460336 0.000000 7.784967 8.343630 5.324763 4.259476 1.472235 4.968834 5.986933 3.381972 4.569164 2.476827 6.224121 6.247616 6.953631 6.040397 7.440349 6.572931 0.000000 4.083121 1.820679 5.064324 5.411548 5.963910 7.744609 6.477395 5.886358 6.086832 5.277561 4.358439 2.836818 2.407879 2.423848 1.407312 1.408328 7.245015 0.000000 4.367023 8.126844 4.215448 1.414638 3.907920 1.256307 1.374988 2.462426 3.328309 3.619710 4.083314 4.629444 4.794786 5.591707 5.828971 6.510759 4.939993 6.593390 0.000000 8.244006 9.519486 5.421415 4.434005 2.491825 4.511107 6.066311 3.360244 4.357776 3.058469 6.453739 6.811047 7.618963 6.771829 8.317705 7.530316 1.477765 8.255909 4.843049 0.000000 8.815237 10.567771 5.811616 4.941007 3.601395 4.494966 6.412462 3.824546 4.572293 3.932931 6.901901 7.488622 8.349183 7.563083 9.180702 8.455120 2.711038 9.207241 5.114370 1.233340 0.000000 5.924743 8.504265 3.457171 2.109662 2.642113 2.313924 3.833211 1.105599 2.157517 2.186854 4.210473 4.886482 5.644239 5.331691 6.644991 6.373246 3.149437 6.944564 2.489283 2.710028 2.938114 0.000000 6.163897 8.507571 2.044597 3.419755 4.106899 4.194567 5.400129 2.166794 1.104730 2.885048 3.364823 4.388276 5.586972 4.611346 6.709431 5.900757 4.478429 6.814154 4.203533 4.071914 4.141120 2.443896 0.000000 4.993375 8.484067 2.132197 2.660703 4.657599 3.167563 4.116636 2.172284 1.109194 3.514629 2.695271 4.003880 4.929358 4.763562 6.232680 6.096502 5.377479 6.704177 3.087778 4.989004 5.004411 2.503953 1.796782 0.000000 6.347213 7.102545 2.999869 3.376633 2.137120 4.851483 5.612960 2.174401 2.684166 1.109942 4.095782 4.233406 5.281812 3.914682 5.958567 4.756186 2.548672 5.705289 4.541346 2.997882 3.805325 2.672620 2.581507 3.748348 0.000000 4.883757 5.604899 2.908988 2.519739 2.063308 4.621902 4.593256 2.170216 2.982046 1.101601 3.352515 3.002318 3.749724 2.857569 4.303445 3.528207 3.292623 4.182115 3.876604 4.101459 5.025940 3.069714 3.496950 3.900103 1.798245 0.000000 3.539517 6.610183 2.081508 4.104591 6.162652 5.712621 5.323415 4.206204 3.205310 4.792011 1.108752 2.160622 3.095489 3.047097 4.359091 4.317716 7.231465 4.823801 4.985261 7.388988 7.752834 5.129590 3.917125 3.221717 4.982980 4.389728 0.000000 2.713320 6.668964 2.137983 2.503835 5.086576 4.074144 3.536388 3.034896 2.524824 3.917141 1.103026 2.169476 2.747266 3.416367 4.138871 4.614188 6.265596 4.875995 3.238022 6.392719 6.765458 3.897765 3.564180 2.373627 4.454032 3.621173 1.794633 0.000000 4.976910 4.976365 2.440345 4.484758 4.845161 6.640167 6.409715 4.102366 3.689235 3.575296 2.708607 2.157053 3.396047 1.094266 3.919691 2.179112 5.770068 3.422582 5.853880 6.394706 7.123153 5.138825 4.024650 4.531666 3.418622 2.889804 3.120928 3.703739 0.000000 2.887241 2.924337 5.882888 5.441257 6.744002 7.509550 5.700309 6.398020 6.699751 6.187638 4.767055 3.468683 2.184046 3.917904 1.092348 3.452597 8.177319 2.184283 6.261993 9.077293 9.946645 7.377859 7.643111 7.021261 6.895109 5.173608 5.197083 4.844598 5.011965 0.000000 5.731572 2.932968 4.848819 5.994455 5.768719 8.334625 7.630563 5.922556 5.961576 4.981538 4.729509 3.465027 3.894679 2.183371 3.448290 1.093320 6.743172 2.178140 7.364398 7.776068 8.745114 6.951337 6.365436 6.817539 4.984239 4.011042 5.143744 5.561451 2.524675 4.353605 0.000000 8.335020 8.665620 6.312781 4.884096 2.044542 5.436793 6.329660 4.246150 5.554994 3.367154 7.097883 7.005965 7.557989 6.809593 7.920198 7.191107 1.103832 7.730539 5.413894 2.124383 3.252809 3.952743 5.537985 6.303946 3.586615 4.032136 8.142921 7.068754 6.643588 8.559360 7.339776 0.000000 8.230231 8.228086 5.401928 4.928867 2.125207 5.881111 6.843772 3.906955 4.852874 2.747936 6.418988 6.363380 7.186035 5.916625 7.595264 6.376790 1.111769 7.202952 5.790907 2.119960 3.247431 3.846663 4.608732 5.787974 2.412397 3.441014 7.363776 6.644094 5.511465 8.407424 6.376374 1.795651 0.000000 4.398204 8.763660 5.925818 3.218235 5.619697 2.611050 1.015812 4.499469 5.238893 5.524089 5.386670 5.767651 5.453044 6.922485 6.345556 7.667809 6.700499 7.394143 2.063796 6.668854 6.902831 4.518485 6.175727 4.802060 6.520305 5.577872 6.137589 4.369303 7.409322 6.440565 8.625636 6.961785 7.623750 0.000000 2.901281 7.008856 4.918680 2.396153 4.904345 3.244590 1.018747 3.882711 4.609938 4.624637 4.176257 4.221703 3.756173 5.359910 4.581376 5.989026 6.222160 5.636196 2.085681 6.510981 6.999739 4.317678 5.659291 4.434294 5.655967 4.368233 5.001205 3.294317 5.984591 4.711729 6.972880 6.565734 6.990114 1.770006 0.000000 9.408412 11.510101 6.332075 5.561310 4.616178 4.732313 6.866278 4.468834 5.004850 4.823880 7.436682 8.183756 9.070016 8.342264 9.991981 9.321089 3.786175 10.084848 5.552225 2.308512 1.075323 3.489989 4.490121 5.255344 4.668494 5.923019 8.208262 7.242080 7.865924 10.756319 9.642844 4.281076 4.284290 7.254887 7.551007 0.000000 0.3377176 0.1507454 0.1267401 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= 239 239 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11579 LenP2D= 35900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 242 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1816.43698997648 -1816.42747786585 0.009512110628 -1816.71422490973 -0.286747043880 -1816.59636240522 0.117862504515 -1816.81028811700 -0.213925711782 -1816.82336177631 -0.013073659313 -1816.82437067976 -0.001008903450 -1816.82450769008 -0.000137010318 -1816.82454139667 -0.000033706589 -1816.82458110278 -0.000039706112 -1816.82457987362 0.000001229160 -1816.82458246877 -0.000002595150 -1816.82458315021 -0.000000681439 -1816.82458329676 -0.000000146548 -1816.82458330185 -0.000000005092 -1816.82458330212 -0.000000000272 -1816.82458330223 -0.000000000108 -1816.82458330223 0.000000000000 -1816.82458330 18 1.811394519147e+03 -8.301828899706e+03 2.664093966836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85306609e-01 1.82543959e-01 1.93213135e-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 17 17 8 8 8 8 7 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 -0.003179974 0.038485129 -0.025296741 0.028897537 -0.028239930 -0.022888900 -0.000878815 -0.012678396 0.008251574 0.004623376 0.001917848 -0.006082093 -0.000651959 -0.004522388 -0.020733180 -0.058998730 0.009476011 0.024465399 -0.006875463 -0.001058359 -0.003952112 -0.002913542 0.004654868 0.000079516 -0.015480401 -0.007663004 0.011345114 0.002106885 -0.000486235 -0.007886297 0.007559250 0.007568443 0.008274718 0.001163629 0.009953357 0.003976977 0.011247785 -0.023035445 0.013104781 -0.001674462 -0.000919557 0.006959405 0.001263424 0.000261740 -0.004691487 0.000534480 -0.006621781 0.006360856 0.001865913 -0.012766726 -0.018793680 -0.015250919 0.014993342 0.011688440 0.049558736 0.008633284 -0.019837639 0.022473895 -0.019060735 -0.020240307 -0.015563553 0.006324034 0.014738593 0.009408970 -0.002200898 0.002877339 -0.003415231 0.007028646 -0.005635178 -0.004420306 0.001977799 -0.001721268 0.000159739 -0.000159190 0.001520776 -0.000879227 0.002268012 0.010285661 0.005054807 0.002397462 -0.002569708 0.004421332 -0.002724744 -0.000068425 -0.000238840 0.000428791 0.000589680 0.000211371 0.000093725 -0.000876090 0.001179380 -0.002009733 0.000333061 0.000004866 -0.002886178 0.010405413 -0.001894865 -0.002341203 0.001686380 -0.004684927 0.005959195 0.003847617 0.008392299 -0.005087117 -0.001528050 -0.023126459 0.012039936 0.022009856 0.058998730 0.013180178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1816.86300591758 -1816.86302175306 -0.000015835484 -1816.86302165844 0.000000094626 -1816.86302183459 -0.000000176149 -1816.86302184409 -0.000000009501 -1816.86302184990 -0.000000005810 -1816.86302185017 -0.000000000275 -1816.86302185013 0.000000000043 -1816.86302185009 0.000000000037 -1816.86302185 9 1.809993457272e+03 -8.151694626852e+03 2.589861669677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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0.08641 0.11773 0.11838 1.17459 0.81405 0.76450 0.27185 0.87205 0.82904 0.83011 0.02802 0.11714 0.09002 1.17455 0.81414 0.74252 0.56912 0.87462 0.81510 0.85621 0.18450 0.21856 0.22065 0.50357 0.21504 0.51308 0.25088 0.51205 0.26449 0.51230 0.29379 0.51297 0.22154 0.51130 0.24588 0.50968 0.25399 0.50945 0.20965 0.50701 0.21076 0.51071 0.22796 0.50810 0.24002 0.50887 0.27478 0.48830 0.17292 0.48354 0.17126 0.49756 0.22111 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 Cl Cl O O O O N 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 -0.072139 -0.043482 -0.275189 -0.324627 -0.241547 -0.285064 -0.618986 0.029149 -0.381874 -0.333822 -0.400821 0.534839 -0.302022 -0.336340 -0.211306 -0.225704 -0.390650 -0.095603 0.299042 0.208638 -0.469960 0.281396 0.236040 0.223455 0.193917 0.265486 0.242828 0.236336 0.280895 0.282232 0.261330 0.251879 0.216357 0.338784 0.345202 0.281330 0.00000 8.56026640e-02 -1.28078564e-01 4.89672660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2176 -0.3255 1.2446 1.3048 -143.8350 -125.7896 -134.2903 9.9772 -3.1324 -6.9898 -9.1967 8.8487 0.3480 9.9772 -3.1324 -6.9898 -201.3766 5.2178 15.9950 -48.8717 -20.2642 41.1895 -61.8285 26.5677 -13.3315 -14.0334 -7360.9943 -2452.2076 -1345.1734 285.3904 265.8643 135.0593 -207.5265 404.6178 -95.2099 -1781.6648 -1375.4103 -599.9555 -38.4180 219.1513 62.2577 0 -1816.8630219 3.44E-9 1.137E-5 -6.8375456,6.5788194,0.2587261,7.4178094,-2.3288767,-5.1967397 C01 [X(C14H15Cl2N1O4)] 0.0856027 -0.1280786 0.4896727 @ -0.000001598 -0.000003798 -0.000003189 -0.000012437 0.000012807 0.000025611 0.000009612 -0.000006509 0.000001743 0.000007674 0.000015648 0.000000659 -0.000012297 0.000000854 -0.000018243 -0.000015843 0.000007384 0.000001811 -0.000016428 -0.000015739 -0.000011342 0.000009219 -0.000013893 0.000005543 -0.000026411 0.000006021 -0.000008442 0.000013694 -0.000005338 0.000020870 -0.000010837 0.000009850 0.000006255 0.000006678 0.000016702 -0.000012891 -0.000019915 0.000018292 0.000007952 0.000017934 -0.000015465 0.000001268 -0.000000837 -0.000020632 0.000012569 -0.000019101 0.000011686 0.000035223 0.000008468 -0.000010538 0.000008894 0.000036523 0.000001184 -0.000035003 0.000021529 -0.000013191 -0.000025807 0.000006622 -0.000004719 -0.000007103 -0.000001680 0.000004524 -0.000010446 -0.000005882 -0.000002069 -0.000000431 -0.000001418 0.000002703 0.000001670 -0.000001461 0.000001408 -0.000007853 -0.000005324 -0.000002058 -0.000001093 -0.000000840 -0.000000884 -0.000000737 -0.000003419 0.000001028 0.000003038 0.000000153 0.000005388 -0.000002643 -0.000003345 0.000003859 0.000004413 0.000001992 0.000005174 0.000003471 0.000002616 0.000001196 0.000004954 0.000004080 -0.000006552 -0.000001873 0.000004351 -0.000001843 0.000001159 0.000005341 0.000003337 0.000001233 0.000002968 0.000000535 -0.000001989 -0.000000380 -0.000006353 0.000000749 317.0600999999998 AuxInfo=1/0/N:21,20,14,16,17,15,11,10,9,12,18,8,13,19,2,1,7,6,5,3,4/CRV:1.2,2.2,3.3,4.3,6.3,10.3,11.3,13.3,14.3,18.1/rA:36ClClOOOO1NCCCCC3C3C3C3C3CC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s8;s5s8;s3;s11;s1s12;s12;s13;s14;s5;s2s15s16;s4s6s7;s17;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s17;s7;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000213376 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0600999999998 0 1 AuxInfo=1/0/N:21,20,14,16,17,15,11,10,9,12,18,8,13,19,2,1,7,6,5,3,4/CRV:1.2,2.2,3.3,4.3,6.3,10.3,11.3,13.3,14.3,18.1/rA:36ClClOOOO1NCCCCC3C3C3C3C3CC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s8;s5s8;s3;s11;s1s12;s12;s13;s14;s5;s2s15s16;s4s6s7;s17;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s17;s7;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24840.inp" -scrdir="/scratch/" chk=000213376-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 000213376 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 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| 0.000243 0.000051 0.088850 0.028688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.9764641592 256 588 256 86 86 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 36 36 36 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 0 317.0600999999998 AuxInfo=1/0/N:21,20,14,16,17,15,11,10,9,12,18,8,13,19,2,1,7,6,5,3,4/CRV:1.2,2.2,3.3,4.3,6.3,10.3,11.3,13.3,14.3,18.1/rA:36ClClOOOO1NCCCCC3C3C3C3C3CC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s8;s5s8;s3;s11;s1s12;s12;s13;s14;s5;s2s15s16;s4s6s7;s17;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s17;s7;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540227 0.000000 4.553066 6.833967 0.000000 3.910586 6.995202 3.100257 0.000000 6.367433 7.137708 4.451731 3.045666 0.000000 5.524006 9.297835 4.749945 2.365462 4.263054 0.000000 3.740324 7.901432 5.020041 2.270497 4.811921 2.350237 0.000000 5.062642 7.491171 2.542536 1.489327 2.496030 2.795652 3.644391 0.000000 5.091438 7.824530 1.472113 2.470624 3.857062 3.558497 4.419658 1.538863 0.000000 5.567223 6.699127 2.999279 2.427824 1.472461 4.086798 4.606163 1.535348 2.574462 0.000000 3.182992 6.179068 1.475113 3.067941 5.096265 4.887198 4.494591 3.222045 2.490627 3.769886 0.000000 2.820813 4.657481 2.466236 3.440157 4.981195 5.644883 4.811492 3.794804 3.550947 3.814178 1.522313 0.000000 1.837633 4.086384 3.762655 3.817257 5.557704 5.963421 4.572731 4.607169 4.636068 4.651669 2.583706 1.411473 0.000000 4.120634 4.105374 2.829830 4.249222 4.911874 6.537230 5.926870 4.237465 4.035760 3.765113 2.546612 1.419410 2.409673 0.000000 2.772483 2.784366 4.912528 4.832222 6.040155 7.041113 5.496102 5.611596 5.819824 5.339846 3.890428 2.482896 1.408667 2.825580 0.000000 4.638373 2.797568 4.219542 5.183045 5.434635 7.541235 6.684479 5.301898 5.339818 4.566028 3.858388 2.475111 2.801364 1.410671 2.460337 0.000000 7.784967 8.343629 5.324764 4.259476 1.472235 4.968835 5.986933 3.381973 4.569164 2.476827 6.224121 6.247616 6.953631 6.040398 7.440349 6.572931 0.000000 4.083122 1.820678 5.064324 5.411548 5.963911 7.744609 6.477395 5.886358 6.086832 5.277561 4.358440 2.836818 2.407879 2.423848 1.407312 1.408328 7.245015 0.000000 4.367024 8.126844 4.215448 1.414639 3.907919 1.256307 1.374988 2.462425 3.328309 3.619709 4.083314 4.629444 4.794786 5.591707 5.828972 6.510759 4.939992 6.593390 0.000000 8.244006 9.519486 5.421415 4.434005 2.491825 4.511107 6.066310 3.360244 4.357776 3.058469 6.453739 6.811047 7.618962 6.771829 8.317705 7.530317 1.477765 8.255910 4.843049 0.000000 8.815237 10.567771 5.811617 4.941007 3.601395 4.494967 6.412462 3.824547 4.572294 3.932931 6.901901 7.488622 8.349183 7.563083 9.180703 8.455121 2.711038 9.207241 5.114369 1.233340 0.000000 5.924743 8.504264 3.457170 2.109663 2.642113 2.313924 3.833211 1.105598 2.157517 2.186854 4.210473 4.886481 5.644238 5.331690 6.644991 6.373246 3.149437 6.944564 2.489282 2.710027 2.938114 0.000000 6.163898 8.507571 2.044597 3.419755 4.106899 4.194567 5.400130 2.166794 1.104730 2.885048 3.364822 4.388276 5.586972 4.611346 6.709431 5.900758 4.478430 6.814155 4.203533 4.071914 4.141120 2.443895 0.000000 4.993375 8.484067 2.132197 2.660704 4.657599 3.167563 4.116636 2.172284 1.109195 3.514630 2.695270 4.003879 4.929358 4.763562 6.232680 6.096502 5.377479 6.704177 3.087779 4.989004 5.004411 2.503953 1.796782 0.000000 6.347213 7.102545 2.999870 3.376633 2.137121 4.851484 5.612960 2.174401 2.684166 1.109942 4.095782 4.233407 5.281812 3.914682 5.958567 4.756186 2.548672 5.705290 4.541345 2.997882 3.805326 2.672620 2.581508 3.748348 0.000000 4.883757 5.604899 2.908988 2.519738 2.063308 4.621901 4.593255 2.170215 2.982046 1.101600 3.352515 3.002318 3.749724 2.857570 4.303446 3.528208 3.292623 4.182116 3.876604 4.101459 5.025940 3.069714 3.496950 3.900103 1.798245 0.000000 3.539517 6.610183 2.081508 4.104591 6.162652 5.712621 5.323415 4.206205 3.205310 4.792011 1.108752 2.160622 3.095489 3.047097 4.359091 4.317717 7.231466 4.823802 4.985262 7.388988 7.752834 5.129590 3.917126 3.221716 4.982980 4.389728 0.000000 2.713320 6.668963 2.137982 2.503835 5.086576 4.074144 3.536388 3.034896 2.524824 3.917141 1.103026 2.169475 2.747265 3.416367 4.138870 4.614188 6.265596 4.875995 3.238023 6.392719 6.765459 3.897765 3.564181 2.373627 4.454032 3.621173 1.794632 0.000000 4.976910 4.976365 2.440345 4.484758 4.845161 6.640168 6.409715 4.102366 3.689234 3.575296 2.708607 2.157054 3.396047 1.094266 3.919691 2.179113 5.770069 3.422583 5.853881 6.394706 7.123153 5.138825 4.024650 4.531666 3.418622 2.889805 3.120928 3.703739 0.000000 2.887241 2.924337 5.882888 5.441257 6.744002 7.509550 5.700309 6.398019 6.699750 6.187638 4.767055 3.468683 2.184046 3.917905 1.092348 3.452597 8.177319 2.184283 6.261994 9.077293 9.946645 7.377858 7.643111 7.021261 6.895109 5.173608 5.197083 4.844597 5.011965 0.000000 5.731572 2.932968 4.848820 5.994455 5.768719 8.334626 7.630563 5.922556 5.961576 4.981539 4.729509 3.465028 3.894679 2.183371 3.448290 1.093319 6.743172 2.178140 7.364398 7.776069 8.745115 6.951337 6.365437 6.817540 4.984239 4.011042 5.143745 5.561451 2.524675 4.353605 0.000000 8.335020 8.665620 6.312781 4.884096 2.044542 5.436793 6.329660 4.246150 5.554993 3.367154 7.097883 7.005965 7.557988 6.809593 7.920198 7.191107 1.103831 7.730539 5.413894 2.124383 3.252808 3.952743 5.537985 6.303946 3.586615 4.032136 8.142921 7.068754 6.643587 8.559361 7.339776 0.000000 8.230231 8.228086 5.401928 4.928867 2.125207 5.881112 6.843771 3.906955 4.852874 2.747936 6.418988 6.363380 7.186035 5.916625 7.595264 6.376790 1.111770 7.202951 5.790906 2.119961 3.247432 3.846663 4.608732 5.787974 2.412397 3.441013 7.363776 6.644094 5.511465 8.407423 6.376374 1.795651 0.000000 4.398204 8.763660 5.925818 3.218235 5.619697 2.611049 1.015813 4.499469 5.238892 5.524090 5.386670 5.767651 5.453044 6.922485 6.345556 7.667809 6.700500 7.394144 2.063796 6.668854 6.902831 4.518485 6.175727 4.802060 6.520305 5.577872 6.137589 4.369303 7.409323 6.440566 8.625636 6.961785 7.623750 0.000000 2.901281 7.008856 4.918680 2.396153 4.904346 3.244590 1.018747 3.882711 4.609938 4.624637 4.176257 4.221703 3.756173 5.359911 4.581376 5.989026 6.222161 5.636197 2.085681 6.510981 6.999740 4.317678 5.659291 4.434294 5.655968 4.368233 5.001205 3.294317 5.984591 4.711730 6.972881 6.565735 6.990114 1.770007 0.000000 9.408412 11.510101 6.332076 5.561310 4.616178 4.732314 6.866278 4.468835 5.004850 4.823880 7.436682 8.183756 9.070017 8.342264 9.991982 9.321089 3.786176 10.084848 5.552225 2.308512 1.075324 3.489989 4.490121 5.255345 4.668494 5.923019 8.208263 7.242081 7.865924 10.756320 9.642844 4.281076 4.284291 7.254887 7.551007 0.000000 C14H15Cl2NO4 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 0 317.0600999999998 AuxInfo=1/0/N:21,20,14,16,17,15,11,10,9,12,18,8,13,19,2,1,7,6,5,3,4/CRV:1.2,2.2,3.3,4.3,6.3,10.3,11.3,13.3,14.3,18.1/rA:36ClClOOOO1NCCCCC3C3C3C3C3CC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;;;s4;s3s8;s5s8;s3;s11;s1s12;s12;s13;s14;s5;s2s15s16;s4s6s7;s17;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s17;s7;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3377176 0.1507454 0.1267401 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= 13530 NPrTT= 67645 LenC2= 11579 LenP2D= 35900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1816.50222916826 -1816.44407887440 0.058150293860 -1816.73801829468 -0.293939420273 -1816.58100629096 0.157012003715 -1816.82645052284 -0.245444231875 -1816.86090617775 -0.034455654912 -1816.86248089403 -0.001574716284 -1816.86276497011 -0.000284076082 -1816.86285253030 -0.000087560190 -1816.86285670009 -0.000004169784 -1816.86301026857 -0.000153568480 -1816.86301184381 -0.000001575241 -1816.86301130614 0.000000537664 -1816.86301219240 -0.000000886260 -1816.86301222674 -0.000000034331 -1816.86301222858 -0.000000001841 -1816.86301222886 -0.000000000281 -1816.86301222884 0.000000000020 -1816.86301222883 0.000000000004 -1816.86301223 19 1.809993520123e+03 -8.151694524053e+03 2.589861527543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 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= 760000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.01D+02 6.74D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D+02 2.75D+00. 108 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.33D+00 1.39D-01. 108 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 8.05D-04 2.82D-03. 87 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.31D-07 2.06D-05. 9 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.06D-11 5.53D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.43D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.247 -24.968 190.862 -36.206 -6.832 143.105 361.236 -63.961 346.812 -99.324 -20.948 257.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4521.900S 2017-11-17T06:26:18.000+01:00 -100.72386 -100.71405 -18.79716 -18.77616 -18.77340 -18.74483 -14.02554 -10.04835 -9.98795 -9.98408 -9.97701 -9.96111 -9.96097 -9.95811 -9.95083 -9.94445 -9.94144 -9.93443 -9.93114 -9.92326 -9.91595 -9.20280 -9.19304 -7.02829 -7.01891 -7.01517 -7.01450 -7.00502 -7.00467 -1.00442 -0.94524 -0.94084 -0.92254 -0.83809 -0.83657 -0.80259 -0.76599 -0.72884 -0.71351 -0.70139 -0.69170 -0.65407 -0.63071 -0.60070 -0.58244 -0.57209 -0.54533 -0.52230 -0.50581 -0.49339 -0.47795 -0.47343 -0.45918 -0.45350 -0.44402 -0.43236 -0.42708 -0.42697 -0.41631 -0.41027 -0.40329 -0.40007 -0.38931 -0.37936 -0.37702 -0.36526 -0.35824 -0.35271 -0.34610 -0.34002 -0.32357 -0.30251 -0.29153 -0.28943 -0.28505 -0.28023 -0.27636 -0.25761 -0.25144 -0.24627 -0.24484 -0.23609 -0.23109 -0.22885 -0.22516 -0.21072 -0.06618 -0.06216 -0.04908 -0.02756 -0.00778 -0.00509 0.00069 0.02712 0.04670 0.06722 0.07031 0.08497 0.08812 0.09067 0.09712 0.10365 0.10855 0.11615 0.11860 0.12534 0.13853 0.14114 0.14260 0.14879 0.15277 0.15682 0.16336 0.16754 0.17461 0.18287 0.18599 0.20218 0.20332 0.21112 0.21985 0.23304 0.24066 0.24350 0.25291 0.26627 0.26765 0.27565 0.27852 0.28289 0.29709 0.30324 0.30664 0.31801 0.32250 0.32987 0.33409 0.33935 0.34269 0.35117 0.35428 0.36367 0.36978 0.37218 0.38038 0.38288 0.39177 0.39691 0.40097 0.40641 0.41050 0.42875 0.43000 0.44008 0.45502 0.45587 0.46113 0.46817 0.48198 0.49469 0.50091 0.50432 0.51218 0.52597 0.54338 0.55478 0.57004 0.58465 0.59747 0.60166 0.62012 0.63782 0.65025 0.67612 0.67864 0.70189 0.70803 0.71614 0.73101 0.74587 0.75918 0.78235 0.80354 0.80525 0.81598 0.82967 0.84414 0.86166 0.87369 0.89066 0.89650 0.89938 0.90783 0.92200 0.92873 0.94546 0.94709 0.96211 0.97329 0.98676 1.00201 1.00702 1.01509 1.05589 1.07432 1.08684 1.10999 1.12630 1.12933 1.14048 1.14360 1.17934 1.19621 1.20550 1.23965 1.26603 1.26936 1.30088 1.31834 1.37157 1.39750 1.40595 1.44906 1.66255 1.67404 1.69786 1.78701 5.86395 5.88578 5.89595 5.89688 5.90458 5.92122 8.76228 8.84845 22.25146 22.32770 22.34464 22.45679 22.48860 22.55311 22.55636 22.57317 22.60807 22.63362 22.64772 22.66946 22.74328 22.76186 31.44627 41.50559 41.51364 41.53077 41.54254 217.65661 217.75966 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 Cl Cl O O O O N 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 -0.072202 -0.043473 -0.275096 -0.324585 -0.241547 -0.285076 -0.618993 0.028980 -0.381854 -0.333819 -0.401023 0.534838 -0.302030 -0.336304 -0.211258 -0.225674 -0.390623 -0.095621 0.299077 0.208564 -0.469888 0.281459 0.236018 0.223462 0.193918 0.265519 0.242870 0.236356 0.280919 0.282212 0.261323 0.251890 0.216344 0.338787 0.345196 0.281336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O O N C C C C C C C C C C C C C C -0.072202 -0.043473 -0.275096 -0.324585 -0.241547 -0.285076 0.064989 0.310439 0.077626 0.125618 0.078203 0.534838 -0.302030 -0.055385 0.070954 0.035649 0.077610 -0.095621 0.299077 0.208564 -0.188551 0.00000 2.61389937e-02 -8.56141802e-02 5.05254942e-01 2.15246919e+02 -2.49678449e+01 1.90861839e+02 -3.62057205e+01 -6.83198419e+00 1.43104693e+02 -13.0315 -2.1295 -0.0029 -0.0019 -0.0013 4.2644 12.2776 14.7548 19.3716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5552 13.6958 19.1426 23.1735 42.0165 50.6639 63.2411 71.3672 81.6432 114.9299 138.2772 166.0354 177.7925 183.5824 196.0833 226.3613 246.3397 253.3775 286.5218 311.4099 321.6474 355.2516 364.7457 385.3311 419.7583 430.5561 436.0253 452.4138 483.9307 502.5388 535.9107 541.9080 550.0885 615.5277 628.3352 633.4901 640.2212 673.1456 676.6965 700.1427 709.5112 761.5546 804.1793 816.3503 832.4504 852.2804 862.6481 911.1009 926.8301 942.4500 956.7343 966.7986 989.6754 1000.5029 1021.6602 1033.4498 1058.2798 1065.7636 1080.7434 1085.2434 1127.4128 1136.3835 1200.8069 1224.7427 1226.8611 1250.3247 1256.7262 1272.2457 1286.3230 1299.8096 1335.4768 1341.0342 1347.8453 1358.4234 1375.0497 1380.1658 1388.5216 1437.5584 1444.1045 1447.1799 1450.9515 1462.7419 1567.9717 1592.6608 1596.4725 1689.5553 2133.7502 2946.3739 2974.5839 2977.4263 2979.5728 3038.4123 3060.8514 3066.2698 3070.9098 3090.8449 3157.1171 3177.8121 3183.3597 3422.0763 3541.0932 3704.7425 10.3689 6.4993 7.4215 6.0707 7.7360 4.8078 5.0997 4.8590 7.2489 4.5699 4.5562 6.0532 16.5051 4.1240 4.7687 5.9879 5.6308 5.2102 6.8705 3.0370 3.4955 2.7388 6.5944 4.9178 3.2884 2.8318 3.2667 2.9839 6.0597 1.1268 1.1613 4.0722 5.7577 5.5733 4.9654 1.2482 5.2202 4.1871 1.2593 11.1400 5.4899 3.4884 3.2845 3.9026 1.6135 4.9516 1.4149 1.9474 4.5502 3.8408 2.0109 1.9845 2.0710 2.2420 3.7655 5.6189 3.3034 2.2415 2.4735 2.5807 2.5582 1.4257 2.1035 1.2103 1.1176 1.1408 1.4078 1.2060 1.4719 1.4938 2.0207 1.2269 1.7788 1.2836 1.7703 3.5365 1.5344 1.0774 1.0831 1.3072 1.1910 1.6269 7.9093 1.2075 7.2928 7.4940 5.9863 1.0672 1.0638 1.0654 1.0641 1.0846 1.0928 1.0994 1.0976 1.0974 1.0885 1.0966 1.0940 1.1594 1.0458 1.1048 0.0007 0.0007 0.0016 0.0019 0.0080 0.0073 0.0120 0.0146 0.0285 0.0356 0.0513 0.0983 0.3074 0.0819 0.1080 0.1808 0.2013 0.1971 0.3323 0.1735 0.2131 0.2036 0.5169 0.4302 0.3414 0.3093 0.3659 0.3598 0.8361 0.1677 0.1965 0.7046 1.0265 1.2441 1.1550 0.2951 1.2607 1.1179 0.3398 3.2174 1.6283 1.1920 1.2515 1.5323 0.6588 2.1191 0.6204 0.9524 2.3029 2.0100 1.0845 1.0929 1.1951 1.3223 2.3157 3.5357 2.1798 1.5001 1.7022 1.7908 1.9158 1.0847 1.7871 1.0697 0.9911 1.0508 1.3100 1.1501 1.4349 1.4869 2.1233 1.3000 1.9040 1.3956 1.9722 3.9690 1.7430 1.3118 1.3308 1.6130 1.4773 2.0509 11.4568 1.8046 10.9514 12.6040 16.0581 5.4587 5.5459 5.5648 5.5659 5.8996 6.0324 6.0900 6.0988 6.1772 6.3925 6.5246 6.5317 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