Gaussian 09 GINC-KIMIK2035 CBGUSER 000248031 EM64L-G09RevD.01 28-Jan-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 317.0666999999998 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,10,11,12,13,16,17,1,2,6,8,7,9,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,20.1,21.1/rA:38ClClO1O1NNNN2NCC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s8s10;s6;s7s8s12;s5;s5;s3s9s12;s4s7s9;s1s14;s2s15;s7;s9;s10;s10;s6;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17185.inp" -scrdir="/scratch/" chk=000248031.chk nprocshared=4 mem=7GB #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 000248031 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 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 14 14 14 15 15 15 18 18 19 19 20 20 20 21 21 21 18 19 16 17 10 14 15 11 12 24 13 17 20 11 13 16 17 21 11 22 23 13 16 18 25 26 19 27 28 29 30 31 32 33 34 35 36 37 38 1.7903 1.7909 1.2138 1.2156 1.4967 1.4986 1.4991 1.3876 1.4043 1.008 1.3904 1.4327 1.483 1.3789 1.3914 1.4396 1.4271 1.4898 1.4983 1.1191 1.118 1.4234 1.4444 1.5308 1.1149 1.1132 1.5294 1.1159 1.1135 1.1065 1.1062 1.1068 1.1075 1.1073 1.1046 1.1046 1.1066 1.1038 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 10 14 11 11 12 13 13 17 11 16 16 17 5 5 5 11 11 22 6 6 8 6 6 13 7 7 8 5 5 5 18 18 25 5 5 5 19 19 27 3 3 9 4 4 7 1 1 1 14 14 29 2 2 2 15 15 31 7 7 7 33 33 34 9 9 9 36 36 37 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 15 12 24 24 17 20 20 13 17 21 21 11 22 23 22 23 23 8 10 10 13 16 16 8 12 12 18 25 26 25 26 26 19 27 28 27 28 28 9 12 12 7 9 9 14 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.9112 111.9574 111.5177 106.8003 128.0417 125.0743 119.7908 120.388 119.8211 104.8374 126.3872 118.2509 115.3618 108.5223 113.6649 111.5908 109.0637 108.4392 105.412 112.0411 124.52 123.4172 105.8852 130.0 124.114 128.9426 120.6245 110.4329 107.6001 110.1151 113.3852 109.341 110.4873 105.879 109.1038 108.6847 113.268 109.4223 110.2026 106.0634 120.4706 127.8055 111.7238 120.4148 122.2261 117.3592 107.839 108.1213 107.9391 112.0592 112.6873 108.0263 107.7274 108.0516 107.6831 112.147 112.7655 108.2729 110.0995 110.2439 110.244 108.8954 108.9173 108.3985 109.924 110.3845 110.3908 108.8986 108.9072 108.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 12 12 24 24 11 11 24 24 17 17 20 20 13 13 20 20 13 13 13 17 17 17 13 13 11 11 17 17 21 21 16 16 21 21 16 16 16 17 17 17 5 5 22 22 23 23 6 6 16 16 6 6 13 13 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 20 20 11 11 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 11 11 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 22 23 11 22 23 18 25 26 18 25 26 19 27 28 19 27 28 8 10 8 10 13 16 13 16 8 12 8 12 4 9 4 9 33 34 35 33 34 35 6 10 7 12 3 12 3 12 4 7 4 7 36 37 38 36 37 38 6 8 6 8 6 8 7 8 7 8 3 9 3 9 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 -137.0912 101.3811 -17.663 96.8631 -24.6646 -143.7087 148.1984 29.1069 -89.3067 -85.5161 155.3924 36.9788 -73.4574 167.2928 49.6876 160.2824 41.0326 -76.5726 0.4484 178.8007 177.2212 -4.4265 -0.5597 179.7432 -177.4542 2.8487 179.9823 0.0615 -0.1238 179.9554 179.8297 -0.2165 -0.0649 179.8889 -179.4566 60.3776 -59.2636 0.4373 -119.7285 120.6304 -0.1348 -178.5084 179.8398 -0.233 -179.9007 0.0132 0.1433 -179.9428 -179.8642 0.1829 0.0929 -179.86 0.145 -120.002 120.3066 -179.8158 60.0372 -59.6542 34.0126 -147.8172 158.3214 -23.5084 -87.3722 90.798 -179.5639 0.5019 0.1559 -179.7784 -0.6311 179.4628 179.7208 -0.1853 -178.7888 -59.9102 62.1834 -59.2035 59.6751 -178.2313 56.9448 175.8234 -62.083 -173.6887 -54.9155 67.6269 -54.8981 63.8751 -173.5825 61.3576 -179.8692 -57.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11788 LenP2D= 36568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.04D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00339 0.00362 0.00394 0.00419 0.00508 0.00594 0.00925 0.00997 0.01161 0.01270 0.01390 0.01433 0.01541 0.01647 0.01711 0.01800 0.01848 0.03080 0.04119 0.04337 0.04414 0.04629 0.04736 0.05137 0.05364 0.05567 0.05620 0.05765 0.05853 0.06385 0.07336 0.07374 0.07571 0.07616 0.08973 0.09203 0.09938 0.12457 0.12850 0.13378 0.14617 0.15570 0.15989 0.15998 0.16000 0.16005 0.16011 0.16041 0.16052 0.16078 0.16141 0.18750 0.19170 0.19836 0.21842 0.22083 0.22400 0.23159 0.23946 0.24429 0.24843 0.24982 0.25000 0.25008 0.25082 0.25118 0.25301 0.26795 0.27266 0.28180 0.29425 0.29665 0.31668 0.31804 0.31858 0.32035 0.32234 0.32254 0.32547 0.32707 0.32900 0.32936 0.32955 0.32971 0.33011 0.33060 0.33175 0.33192 0.33262 0.33275 0.33563 0.33845 0.34335 0.36142 0.37140 0.38182 0.39044 0.39673 0.41356 0.41863 0.45254 0.46381 0.46471 0.47832 0.48693 0.75548 0.98431 RFO step: Lambda=-2.26268590D-07. 1 2 0.00052054 0.00000026 0.00000019 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.56977 3.56956 2.39850 2.38684 2.80555 2.81222 2.81381 2.61117 2.64016 1.92895 2.61807 2.68066 2.78899 2.57540 2.63124 2.72150 2.69604 2.79976 2.84802 2.10100 2.09166 2.65275 2.71814 2.90262 2.08586 2.10121 2.90236 2.08612 2.10564 2.07804 2.07941 2.07815 2.07748 2.07776 2.08425 2.08397 2.07829 2.08292 2.08255 2.02422 1.98432 1.97292 1.87648 2.18332 2.22240 2.08761 2.10654 2.08902 1.81714 2.21802 2.05350 2.01166 1.96087 1.96532 1.90125 1.88318 1.89358 1.85554 1.95374 2.13581 2.19200 1.82985 2.28689 2.16638 2.21426 2.12136 1.94753 1.91372 1.90846 1.96219 1.89442 1.91283 1.87068 1.95957 1.89459 1.94320 1.88808 1.90524 1.87017 2.14198 2.20567 1.93553 2.13055 2.11525 2.03738 1.90508 1.85331 1.84226 1.95423 1.97149 1.93001 1.89158 1.85289 1.83650 1.95665 1.98306 1.93383 1.87751 1.92243 1.92040 1.92261 1.92412 1.89691 1.87224 1.92182 1.92047 1.92904 1.93107 1.88951 -2.36968 1.78279 -0.27110 1.58222 -0.54850 -2.60238 2.47175 0.39661 -1.67895 -1.47501 2.73304 0.65748 -1.31927 2.87747 0.82295 2.60863 0.52218 -1.53234 0.00475 3.08815 3.10161 -0.09818 -0.00779 3.12212 -3.10336 0.02655 3.13181 -0.00024 -0.01336 3.13778 3.13804 -0.00519 -0.00001 3.13995 -3.12145 1.06592 -1.02499 0.01656 -2.07925 2.11302 0.00051 -3.08064 -3.13853 -0.00569 -3.13650 0.00827 0.00340 -3.13502 3.14073 0.00076 0.00080 -3.13918 0.01344 -2.08660 2.11516 -3.12964 1.05349 -1.02792 0.49054 -2.71744 2.66724 -0.54074 -1.61248 1.46272 -3.14129 0.00851 0.01095 -3.12243 0.00301 3.14128 3.13096 -0.01395 3.09547 -1.14082 1.05185 -1.10394 0.94296 3.13563 0.93380 2.98070 -1.10981 -3.09585 -1.05651 1.15279 -1.00561 1.03373 -3.04016 1.02384 3.06318 -1.01071 -0.00003 -0.00005 -0.00010 0.00001 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00004 0.00002 -0.00004 -0.00008 0.00000 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00000 0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00007 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00003 0.00000 0.00003 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00014 -0.00004 -0.00005 0.00001 0.00006 0.00005 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00006 0.00001 0.00000 0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00012 -0.00013 -0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00011 0.00013 -0.00010 -0.00001 0.00004 0.00006 0.00003 -0.00010 0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00009 0.00004 -0.00002 0.00007 -0.00002 0.00011 0.00001 -0.00006 -0.00006 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 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0.00003 0.00010 0.00014 0.00002 0.00003 -0.00010 0.00011 -0.00005 0.00000 0.00003 0.00001 0.00009 0.00007 0.00005 -0.00018 -0.00002 0.00011 -0.00003 0.00003 0.00003 -0.00011 0.00005 0.00005 -0.00004 0.00003 0.00004 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00013 -0.00005 0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00008 -0.00013 0.00005 0.00008 -0.00002 -0.00020 0.00026 0.00012 -0.00002 -0.00014 -0.00006 0.00012 -0.00006 0.00000 0.00007 -0.00007 0.00009 -0.00002 -0.00007 -0.00006 0.00016 -0.00001 0.00001 -0.00008 -0.00003 -0.00027 -0.00008 0.00020 0.00017 0.00004 -0.00005 -0.00014 0.00000 0.00014 -0.00011 0.00003 0.00008 -0.00011 0.00010 0.00017 -0.00007 0.00003 -0.00009 0.00004 0.00006 0.00025 0.00001 -0.00013 -0.00018 0.00000 0.00001 -0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00007 -0.00001 0.00130 0.00130 0.00143 0.00118 0.00118 0.00131 0.00086 0.00078 0.00072 0.00095 0.00087 0.00081 0.00046 0.00047 0.00047 0.00029 0.00029 0.00029 0.00005 -0.00002 0.00007 0.00000 0.00029 0.00030 0.00028 0.00029 0.00030 0.00000 0.00041 0.00011 0.00000 0.00022 -0.00011 0.00011 0.00047 0.00048 0.00050 0.00058 0.00059 0.00061 -0.00037 -0.00031 0.00029 0.00057 0.00039 -0.00006 0.00029 -0.00016 0.00003 -0.00019 0.00013 -0.00009 0.00049 0.00049 0.00052 0.00039 0.00039 0.00043 -0.00169 -0.00177 -0.00187 -0.00195 -0.00199 -0.00206 -0.00028 -0.00054 -0.00029 -0.00055 -0.00018 0.00028 -0.00017 0.00030 0.00005 0.00006 -0.00009 0.00022 0.00023 0.00007 0.00015 0.00016 0.00000 -0.00043 -0.00033 -0.00069 -0.00059 -0.00049 -0.00084 -0.00053 -0.00043 -0.00078 -0.00019 -0.00027 -0.00001 0.00006 0.00015 0.00008 0.00008 -0.00004 0.00004 -0.00004 0.00001 0.00003 0.00002 0.00006 0.00004 0.00000 -0.00015 -0.00001 0.00006 -0.00002 0.00003 0.00005 -0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00016 -0.00010 0.00004 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00010 0.00005 0.00006 -0.00013 -0.00007 0.00015 0.00011 0.00001 -0.00008 -0.00003 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00008 -0.00004 -0.00004 -0.00005 0.00007 0.00004 -0.00001 0.00000 -0.00005 -0.00016 -0.00007 0.00014 0.00012 0.00002 -0.00004 -0.00010 -0.00003 0.00013 -0.00010 0.00003 0.00007 -0.00011 0.00006 0.00012 -0.00003 0.00004 -0.00008 -0.00004 0.00004 0.00016 0.00005 -0.00006 -0.00014 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00007 -0.00007 -0.00003 0.00032 0.00032 0.00036 0.00056 0.00056 0.00055 0.00015 0.00014 0.00013 0.00064 0.00064 0.00065 0.00099 0.00099 0.00101 -0.00007 -0.00012 0.00000 -0.00005 0.00042 0.00049 0.00035 0.00042 -0.00008 -0.00027 0.00019 -0.00001 -0.00018 0.00055 -0.00044 0.00029 0.00008 0.00009 0.00011 0.00035 0.00036 0.00037 -0.00032 -0.00026 0.00042 0.00060 0.00136 -0.00062 0.00131 -0.00067 0.00065 -0.00008 0.00070 -0.00002 0.00023 0.00020 0.00023 0.00018 0.00015 0.00018 -0.00067 -0.00074 -0.00076 -0.00083 -0.00079 -0.00086 -0.00048 -0.00064 -0.00054 -0.00071 -0.00123 0.00084 -0.00115 0.00092 0.00009 0.00008 -0.00001 0.00014 0.00013 0.00004 0.00008 0.00007 -0.00002 -0.00012 -0.00007 -0.00026 -0.00023 -0.00018 -0.00038 -0.00020 -0.00015 -0.00035 3.56958 3.56929 2.39849 2.38690 2.80570 2.81230 2.81389 2.61112 2.64021 1.92891 2.61808 2.68069 2.78901 2.57546 2.63128 2.72150 2.69589 2.79975 2.84807 2.10098 2.09169 2.65280 2.71808 2.90265 2.08590 2.10119 2.90235 2.08615 2.10563 2.07806 2.07941 2.07817 2.07750 2.07777 2.08426 2.08398 2.07828 2.08292 2.08256 2.02417 1.98415 1.97281 1.87651 2.18327 2.22242 2.08762 2.10652 2.08904 1.81717 2.21792 2.05354 2.01172 1.96075 1.96525 1.90140 1.88329 1.89359 1.85546 1.95371 2.13583 2.19200 1.82985 2.28695 2.16632 2.21434 2.12132 1.94749 1.91367 1.90853 1.96223 1.89441 1.91283 1.87063 1.95941 1.89452 1.94334 1.88820 1.90527 1.87013 2.14188 2.20565 1.93566 2.13045 2.11528 2.03745 1.90497 1.85337 1.84238 1.95420 1.97154 1.92993 1.89154 1.85294 1.83666 1.95670 1.98300 1.93369 1.87752 1.92242 1.92038 1.92260 1.92414 1.89692 1.87223 1.92182 1.92043 1.92907 1.93109 1.88951 -2.36975 1.78271 -0.27113 1.58254 -0.54817 -2.60201 2.47231 0.39718 -1.67840 -1.47486 2.73319 0.65762 -1.31863 2.87811 0.82360 2.60962 0.52318 -1.53133 0.00468 3.08802 3.10161 -0.09823 -0.00737 3.12260 -3.10301 0.02697 3.13173 -0.00051 -0.01318 3.13777 3.13786 -0.00464 -0.00045 3.14024 -3.12136 1.06602 -1.02488 0.01691 -2.07889 2.11339 0.00019 -3.08090 -3.13811 -0.00509 -3.13514 0.00765 0.00470 -3.13569 3.14138 0.00068 0.00150 -3.13920 0.01368 -2.08640 2.11539 -3.12946 1.05364 -1.02774 0.48987 -2.71818 2.66648 -0.54157 -1.61327 1.46186 3.14142 0.00787 0.01041 -3.12314 0.00178 -3.14106 3.12981 -0.01303 3.09556 -1.14074 1.05185 -1.10379 0.94309 3.13567 0.93389 2.98077 -1.10983 -3.09597 -1.05658 1.15253 -1.00584 1.03355 -3.04053 1.02364 3.06303 -1.01106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000022 0.002321 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.949948e-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 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 14 14 14 15 15 15 18 18 19 19 20 20 20 21 21 21 18 19 16 17 10 14 15 11 12 24 13 17 20 11 13 16 17 21 11 22 23 13 16 18 25 26 19 27 28 29 30 31 32 33 34 35 36 37 38 1.889 1.8889 1.2692 1.2631 1.4846 1.4882 1.489 1.3818 1.3971 1.0208 1.3854 1.4185 1.4759 1.3628 1.3924 1.4402 1.4267 1.4816 1.5071 1.1118 1.1069 1.4038 1.4384 1.536 1.1038 1.1119 1.5359 1.1039 1.1143 1.0997 1.1004 1.0997 1.0994 1.0995 1.1029 1.1028 1.0998 1.1022 1.102 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 10 14 11 11 12 13 13 17 11 16 16 17 5 5 5 11 11 22 6 6 8 6 6 13 7 7 8 5 5 5 18 18 25 5 5 5 19 19 27 3 3 9 4 4 7 1 1 1 14 14 29 2 2 2 15 15 31 7 7 7 33 33 34 9 9 9 36 36 37 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 15 12 24 24 17 20 20 13 17 21 21 11 22 23 22 23 23 8 10 10 13 16 16 8 12 12 18 25 26 25 26 26 19 27 28 27 28 28 9 12 12 7 9 9 14 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.9795 113.693 113.0399 107.5142 125.0952 127.3344 119.6113 120.6961 119.6923 104.1143 127.0834 117.6566 115.2599 112.3498 112.6045 108.9335 107.8982 108.4942 106.3146 111.9412 122.3728 125.5925 104.8426 131.0294 124.1246 126.8676 121.545 111.5854 109.6479 109.3468 112.4253 108.5423 109.5974 107.1821 112.275 108.552 111.337 108.1791 109.1625 107.1531 122.7265 126.3757 110.8976 122.0715 121.195 116.7334 109.1528 106.1868 105.5536 111.9691 112.9583 110.5815 108.3797 106.163 105.2235 112.108 113.6209 110.8003 107.5735 110.1473 110.0308 110.1575 110.2438 108.6851 107.2713 110.1123 110.0347 110.5259 110.642 108.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 10 10 10 15 15 15 10 10 10 14 14 14 12 12 24 24 11 11 24 24 17 17 20 20 13 13 20 20 13 13 13 17 17 17 13 13 11 11 17 17 21 21 16 16 21 21 16 16 16 17 17 17 5 5 22 22 23 23 6 6 16 16 6 6 13 13 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 20 20 11 11 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 11 11 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 22 23 11 22 23 18 25 26 18 25 26 19 27 28 19 27 28 8 10 8 10 13 16 13 16 8 12 8 12 4 9 4 9 33 34 35 33 34 35 6 10 7 12 3 12 3 12 4 7 4 7 36 37 38 36 37 38 6 8 6 8 6 8 7 8 7 8 3 9 3 9 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 -135.7728 102.1461 -15.5326 90.6546 -31.4265 -149.1052 141.6207 22.7242 -96.1967 -84.5116 156.5919 37.671 -75.5886 164.867 47.1516 149.4633 29.9189 -87.7965 0.2719 176.9377 177.7091 -5.6251 -0.4466 178.8841 -177.8093 1.5213 179.4395 -0.0135 -0.7656 179.7813 179.7962 -0.2971 -0.0007 179.9059 -178.8458 61.073 -58.7273 0.9489 -119.1324 121.0674 0.0292 -176.5077 -179.8248 -0.3261 -179.7082 0.4739 0.1946 -179.6232 179.9508 0.0433 0.046 -179.8615 0.7703 -119.5535 121.19 -179.3154 60.3608 -58.8958 28.1059 -155.6979 152.8216 -30.9823 -92.3883 83.8079 180.0171 0.4878 0.6271 -178.9023 0.1726 -180.0178 179.391 -0.7994 177.3573 -65.3641 60.2667 -63.2509 54.0277 179.6585 53.5031 170.7817 -63.5875 -177.379 -60.5336 66.0499 -57.6171 59.2283 -174.1882 58.6618 175.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 317.0666999999998 AuxInfo=1/0/N:20,21,18,19,14,15,10,11,12,13,16,17,1,2,6,8,7,9,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,20.1,21.1/rA:38ClClO1O1NNNN2NCC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s8s10;s6;s7s8s12;s5;s5;s3s9s12;s4s7s9;s1s14;s2s15;s7;s9;s10;s10;s6;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.023964 0.000000 7.975926 7.210540 0.000000 11.404689 8.685708 4.622246 0.000000 4.028135 4.037464 5.700585 8.017762 0.000000 6.003008 5.270247 3.093326 5.415011 2.872103 0.000000 9.491482 6.936571 4.153807 2.300861 5.916112 3.580371 0.000000 7.421514 5.418941 4.700415 4.800590 3.684208 2.294069 2.510195 0.000000 9.565442 7.642529 2.306081 2.316179 6.563223 3.757272 2.443123 4.156166 0.000000 5.105427 4.707462 5.645328 7.193311 1.496661 2.554658 4.966942 2.534121 6.042073 0.000000 6.073451 4.924171 4.387544 5.732914 2.430935 1.387553 3.561639 1.378919 4.555248 1.498254 0.000000 7.374231 5.937701 2.389320 4.043053 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1.099353 5.573518 6.875541 2.968333 4.085987 3.293159 4.970792 4.719183 3.098792 2.545855 5.093076 4.731600 1.810133 0.000000 11.502798 8.704053 6.103212 2.311249 7.762034 5.584982 2.089738 4.046094 3.936889 6.593536 5.319356 4.523766 3.367564 9.007688 8.186632 4.865003 2.517319 9.844559 7.530990 1.099506 4.847337 6.563844 6.912968 6.567710 8.862789 9.704312 9.242969 8.263183 9.463983 10.189061 7.731947 6.503642 0.000000 10.519505 7.221210 6.146012 3.575002 6.551509 4.860870 2.125089 2.971933 4.409633 5.383512 4.284094 4.131529 2.804820 7.865908 6.786359 4.897782 3.221581 8.831873 6.170037 1.102937 5.617499 5.146603 5.857113 5.861270 7.839164 8.432217 7.868496 6.720602 8.626913 9.101716 6.562674 5.097882 1.805872 0.000000 10.295576 8.274276 6.147081 3.594003 6.662096 4.838230 2.123513 2.948709 4.416712 5.332370 4.259158 4.116755 2.787313 7.774686 7.259903 4.896820 3.231752 8.762310 6.922126 1.102789 5.630894 5.265818 5.471496 5.848375 7.500409 8.421140 8.337214 7.254891 8.453725 9.234786 7.242578 5.951009 1.806698 1.792190 0.000000 10.300089 8.722819 2.277347 3.803668 7.811471 5.038910 4.511836 6.027731 2.090956 7.536421 6.140280 3.905331 4.703424 8.815303 8.349543 2.486854 3.364360 8.702577 7.420021 5.836899 1.099783 8.236410 7.930647 5.253735 8.864729 9.840451 8.965511 9.118882 7.871348 8.845380 6.773047 6.964813 5.841672 6.454510 6.461717 0.000000 11.457156 8.841012 3.573562 2.702174 8.454708 5.682061 4.071871 6.074933 2.129092 8.001853 6.520661 4.370578 4.704631 9.642481 8.815892 3.224440 2.740995 9.741004 7.733447 5.128292 1.102231 8.496519 8.502403 6.133190 9.735514 10.589485 9.548625 9.432029 9.033575 9.834028 7.257915 7.080492 4.883287 5.657212 5.951205 1.809562 0.000000 11.289842 9.741611 3.591737 2.680735 8.570246 5.686197 4.064395 6.077294 2.127971 7.993222 6.525844 4.372216 4.702431 9.601336 9.213159 3.233540 2.728943 9.713461 8.369556 5.117113 1.102039 8.592356 8.268435 6.148517 9.497950 10.613871 9.968551 9.846027 8.903838 9.992314 7.902983 7.737145 4.861254 5.926142 5.668479 1.810674 1.786238 0.000000 0.3444617 0.1129231 0.1027688 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11752 LenP2D= 36447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.09D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1810.14597787395 -1809.82919690609 0.316780967853 -1810.41466299045 -0.585466084357 -1810.46415747174 -0.049494481295 -1810.51255493565 -0.048397463901 -1810.51858976305 -0.006034827408 -1810.51968295136 -0.001093188307 -1810.51974301383 -0.000060062465 -1810.51975824266 -0.000015228831 -1810.51996681540 -0.000208572744 -1810.51996541823 0.000001397166 -1810.51996745519 -0.000002036956 -1810.51996746266 -0.000000007469 -1810.51996753550 -0.000000072840 -1810.51996753952 -0.000000004018 -1810.51996753971 -0.000000000190 -1810.51996753977 -0.000000000063 -1810.51996753978 -0.000000000010 -1810.51996754 18 1.804271104300e+03 -8.139437207884e+03 2.586300502728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.14563661e-01 -8.70116255e-01 -1.29878396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020995822 -0.006354242 -0.031060060 0.017734958 0.020889416 0.025203258 0.003333302 0.050201634 -0.062544916 -0.056907618 -0.003176638 0.035232914 0.015171965 -0.019644836 -0.002736916 -0.010453127 -0.011183951 0.019167436 0.005448876 -0.001500986 -0.001006488 0.002623303 0.003323044 -0.005636955 -0.001853543 -0.003618115 0.005296199 -0.004154016 0.000610089 -0.000220517 -0.012052765 -0.006047971 0.013997795 -0.002314957 -0.007658739 0.008947012 0.000352098 0.012794281 -0.017099482 -0.006574937 0.002765542 0.001369264 -0.004480031 0.003926717 -0.011011939 0.000415026 -0.041930424 0.051160038 0.049810355 0.000742260 -0.028400162 -0.014973051 0.010464048 0.018619755 -0.019325582 -0.012397131 -0.013600180 -0.001670294 -0.000749409 0.001811318 -0.000665055 0.001343459 -0.001321804 -0.002951746 0.003498571 -0.003439168 0.002938368 0.007236240 0.001365834 0.007575539 0.004438917 -0.007528275 0.000387291 0.006860340 0.002639534 0.000371888 0.001889281 0.000780625 -0.006331188 -0.002900427 0.002578916 -0.001758562 -0.002531029 0.000156732 0.002337988 -0.003482332 0.002518101 -0.000708441 -0.003305043 -0.000216717 0.003925328 -0.003280177 -0.000139336 0.003459832 0.001310211 -0.002452062 0.003227443 0.003257756 -0.005629786 0.000190471 0.000376493 -0.001289251 0.000509230 0.001126185 -0.000850258 0.004580553 -0.004814370 0.003282459 0.000636997 -0.001725438 0.000609801 0.001148278 -0.000753228 0.001447280 0.062544916 0.015085523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1810.53954717003 -1810.53958678367 -0.000039613644 -1810.53954329442 0.000043489253 -1810.53953645059 0.000006843828 -1810.53954456472 -0.000008114127 -1810.53954455167 0.000000013049 -1810.53954471460 -0.000000162930 -1810.53954473760 -0.000000022999 -1810.53954473815 -0.000000000551 -1810.53954473819 -0.000000000041 -1810.53954473826 -0.000000000065 -1810.53954474 11 1.803876742661e+03 -8.110883012550e+03 2.572081235980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701033 -100.700181 -18.753640 -18.750601 -14.084685 -14.074645 -14.065738 -14.042970 -14.022534 -10.047617 -10.027805 -10.000404 -9.995430 -9.974026 -9.973329 -9.972403 -9.965575 -9.964254 -9.962617 -9.938417 -9.927425 -9.179636 -9.178799 -7.005419 -7.004621 -6.991801 -6.991544 -6.990940 -6.990679 -0.993647 -0.974389 -0.959248 -0.902372 -0.885046 -0.865069 -0.832744 -0.789377 -0.782633 -0.746826 -0.706145 -0.700765 -0.672323 -0.658959 -0.635766 -0.609813 -0.593055 -0.586598 -0.579398 -0.562207 -0.535679 -0.506790 -0.485120 -0.483276 -0.464387 -0.457572 -0.451662 -0.437853 -0.427151 -0.422993 -0.419171 -0.411918 -0.410348 -0.395054 -0.392291 -0.385676 -0.379600 -0.374031 -0.368769 -0.359759 -0.358799 -0.352410 -0.351185 -0.349348 -0.348201 -0.343122 -0.304155 -0.269661 -0.266646 -0.265864 -0.265364 -0.261856 -0.260635 -0.244217 -0.238434 -0.221005 -0.218346 -0.206063 -0.082200 -0.049548 -0.038709 -0.034786 -0.023244 0.037706 0.044473 0.059642 0.061796 0.066207 0.067926 0.073457 0.081591 0.087647 0.089369 0.096809 0.103490 0.109462 0.115207 0.126763 0.134566 0.135653 0.140522 0.145976 0.153353 0.163472 0.163983 0.166181 0.171208 0.173815 0.175501 0.176035 0.183102 0.189792 0.195756 0.202556 0.206203 0.214916 0.232942 0.233933 0.239815 0.241772 0.256791 0.261432 0.269596 0.275610 0.282563 0.289762 0.291811 0.297840 0.300433 0.308449 0.314285 0.328653 0.330427 0.336510 0.342727 0.347865 0.356961 0.362853 0.370403 0.376031 0.385142 0.392106 0.393663 0.410598 0.413743 0.425154 0.433533 0.438069 0.442159 0.453747 0.475824 0.479688 0.488704 0.514068 0.517692 0.524812 0.527870 0.573325 0.587718 0.594034 0.597020 0.621410 0.630253 0.640861 0.658630 0.676916 0.680101 0.698028 0.702400 0.709654 0.719457 0.737381 0.752621 0.766776 0.772603 0.779943 0.803827 0.808254 0.809855 0.829529 0.840176 0.847553 0.854677 0.870460 0.875444 0.883941 0.902783 0.909294 0.931029 0.941653 0.951337 0.963960 0.975579 0.985053 1.010629 1.023180 1.039657 1.050759 1.061167 1.065103 1.079867 1.082546 1.088708 1.116022 1.128483 1.136979 1.149203 1.151286 1.161891 1.193967 1.203898 1.229533 1.273121 1.325837 1.402872 1.416375 1.448518 1.467451 1.475440 1.519635 1.672289 1.703013 5.891918 5.892527 5.894274 5.896345 5.911473 5.914067 8.644905 8.673281 22.336691 22.388962 22.442498 22.472636 22.488396 22.546265 22.553098 22.559452 22.577506 22.593722 22.631901 22.685436 31.458319 31.476782 31.481206 31.494014 31.551861 41.544897 41.554177 217.517670 217.550546 137.017148 137.017129 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97399 1.01232 1.08231 0.92792 1.79545 1.80138 1.79052 0.22830 0.22782 0.22873 0.82600 0.90139 0.76272 0.82854 0.95246 0.74611 0.74383 1.22404 0.97406 1.01215 1.08241 0.92917 1.79593 1.79647 1.79494 0.22824 0.22827 0.22834 0.83231 0.83828 0.81950 0.84024 0.86075 0.82376 1.13253 0.85917 0.97299 0.86655 1.27714 1.05267 1.04329 0.44542 0.30661 0.30812 1.13251 0.85919 0.97236 0.85964 1.07067 1.19064 1.12103 0.27109 0.41894 0.36716 1.15932 0.83105 0.81929 0.73854 1.05524 1.02153 0.94741 0.25152 0.20413 0.10939 1.15915 0.83103 0.83236 0.74653 0.99277 1.06117 1.06604 0.15170 0.26361 0.29210 1.15913 0.83108 0.82130 0.70830 0.98058 1.06041 1.06178 0.06668 0.23827 0.23743 1.15978 0.83027 0.88447 0.76733 0.89622 1.02489 0.99741 -0.05622 0.29754 0.25184 1.15926 0.83099 0.82743 0.71905 0.98850 1.03882 1.03662 0.14147 0.24974 0.22774 1.17427 0.81414 0.72867 0.68517 0.85198 0.85901 0.94853 0.09102 0.10647 0.21201 1.17442 0.81405 0.77641 0.31438 0.91146 0.81012 0.81733 -0.10376 0.14101 0.16068 1.17413 0.81407 0.74597 0.31650 0.83602 0.92577 0.89601 -0.01775 0.09081 0.10011 1.17425 0.81404 0.76435 0.32051 0.85149 0.87847 0.87310 -0.04201 0.16550 0.13603 1.17436 0.81423 0.73644 0.61328 0.91349 0.90186 0.81173 0.17549 0.12014 0.04046 1.17435 0.81420 0.73571 0.61405 0.87695 0.87859 0.87341 0.12685 0.11715 0.10846 1.17447 0.81393 0.78322 0.22412 0.85677 0.83955 0.81375 0.13271 0.12360 0.11206 1.17443 0.81436 0.78539 0.16424 0.85408 0.82120 0.82869 0.07072 0.15095 0.13032 1.17450 0.81404 0.73673 0.77384 0.87405 0.92330 0.77812 0.21658 0.17057 0.11911 1.17447 0.81406 0.73404 0.78628 0.86164 0.86288 0.85838 0.13950 0.17204 0.18259 1.17423 0.81436 0.73569 0.71027 0.99537 0.85320 0.84683 0.20023 0.13958 0.14535 1.17424 0.81434 0.73577 0.70269 0.81720 0.90079 0.97443 0.10305 0.17131 0.20439 0.50745 0.24692 0.50946 0.24851 0.47788 0.18299 0.51402 0.25370 0.51104 0.25661 0.51425 0.24832 0.50989 0.25787 0.51005 0.22515 0.51157 0.22162 0.50939 0.22708 0.51163 0.20261 0.50302 0.22312 0.50920 0.24407 0.50917 0.24422 0.50404 0.22770 0.50836 0.24004 0.50831 0.24002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.053836 -0.052688 -0.264482 -0.263225 -0.137418 -0.396455 -0.164954 -0.053529 -0.219619 -0.471267 0.183900 0.118369 0.064280 -0.301467 -0.319726 0.125816 0.205625 -0.580849 -0.585890 -0.615104 -0.598198 0.245624 0.242038 0.339132 0.232272 0.232354 0.237427 0.232240 0.264807 0.266810 0.263528 0.285758 0.273855 0.246740 0.246602 0.268262 0.251593 0.251677 0.00000 9.46327863e-01 -1.02433247e+00 -5.57415178e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4053 -2.6036 -0.1417 3.5474 -154.9560 -141.8190 -154.4979 -5.2435 6.5398 -1.0804 -4.5317 8.6053 -4.0736 -5.2435 6.5398 -1.0804 -217.1594 -119.4346 78.6950 -89.2560 -41.5970 1.5519 -125.4565 -53.4235 6.6038 -20.8850 -9576.1237 -1587.5081 -3613.8425 -515.7046 1824.9918 -293.7159 -4.6961 1568.4301 -28.4433 -1731.1422 -2537.2366 -821.8799 -39.7952 325.1555 -84.7020 0 -1810.5395447 6.061E-9 4.122E-5 -3.3692124,6.3978215,-3.028609,-3.8984493,4.8621888,-0.8032313 C01 [X(C12H17Cl2N5O2)] 0.9463279 -1.0243325 -0.0557415 @ -0.000017507 -0.000017355 0.000029021 -0.000013722 -0.000032185 -0.000044919 0.000024542 -0.000010385 0.000131521 -0.000011078 -0.000043909 -0.000013441 -0.000072547 0.000099084 -0.000051922 -0.000002917 0.000039412 -0.000008376 -0.000042592 0.000005905 -0.000015830 -0.000020313 -0.000035994 -0.000023731 -0.000026970 0.000015969 0.000026787 0.000024598 -0.000028160 0.000029698 0.000015913 0.000032131 -0.000026026 0.000051327 0.000102927 -0.000042172 -0.000000762 -0.000034260 0.000083930 0.000064100 -0.000015003 -0.000011059 0.000026418 -0.000016269 0.000086135 -0.000094510 -0.000173485 -0.000140653 0.000067398 0.000168296 -0.000029822 0.000009572 0.000005337 0.000000834 0.000030547 0.000003261 0.000004051 0.000000812 -0.000012291 0.000012327 0.000000265 0.000016784 -0.000002995 0.000015686 -0.000001202 -0.000010048 -0.000010679 -0.000041728 0.000017243 0.000005327 -0.000025023 0.000034579 0.000007414 -0.000025080 -0.000006349 -0.000010163 -0.000012758 -0.000014673 0.000020028 -0.000004641 -0.000014166 0.000012027 0.000024072 0.000001062 -0.000001277 0.000006413 -0.000009340 -0.000010256 0.000002260 0.000000290 -0.000019377 0.000007696 0.000012024 -0.000025017 -0.000003803 -0.000008065 -0.000001831 0.000002854 0.000006755 0.000000322 0.000010783 0.000005364 0.000002512 0.000001019 -0.000002815 -0.000000709 -0.000005825 -0.000006971 0.000000946 -0.000000217 0.000003286 0.000002474 -0.000004633 -0.000001534 317.0666999999998 AuxInfo=1/0/N:20,21,18,19,14,15,10,11,12,13,16,17,1,2,6,8,7,9,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,20.1,21.1/rA:38ClClO1O1NNNN2NCC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s8s10;s6;s7s8s12;s5;s5;s3s9s12;s4s7s9;s1s14;s2s15;s7;s9;s10;s10;s6;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248031 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0666999999998 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,10,11,12,13,16,17,1,2,6,8,7,9,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,20.1,21.1/rA:38ClClO1O1NNNN2NCC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s8s10;s6;s7s8s12;s5;s5;s3s9s12;s4s7s9;s1s14;s2s15;s7;s9;s10;s10;s6;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24120.inp" -scrdir="/scratch/" chk=000248031-Freq.chk nprocshared=4 mem=7GB #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 000248031 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 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000072 0.097431 0.027879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.456790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.3854855185 260 596 260 87 87 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0666999999998 AuxInfo=1/0/N:20,21,18,19,14,15,10,11,12,13,16,17,1,2,6,8,7,9,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,20.1,21.1/rA:38ClClO1O1NNNN2NCC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s8s10;s6;s7s8s12;s5;s5;s3s9s12;s4s7s9;s1s14;s2s15;s7;s9;s10;s10;s6;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.125448 0.000000 8.043713 7.026298 0.000000 11.551099 8.967494 4.723776 0.000000 4.147335 4.161058 5.695781 8.120321 0.000000 6.161677 5.239819 3.108426 5.443166 2.885284 0.000000 9.596937 7.217481 4.204207 2.347405 5.966040 3.548172 0.000000 7.573696 5.719754 4.728238 4.823866 3.754293 2.274623 2.484533 0.000000 9.665712 7.694410 2.379371 2.344663 6.593030 3.740229 2.422494 4.127445 0.000000 5.253279 4.855588 5.632499 7.231258 1.484631 2.531931 4.955044 2.553345 6.019164 0.000000 6.252439 5.068055 4.405874 5.754233 2.485389 1.381769 3.526767 1.362843 4.530276 1.507105 0.000000 7.502494 5.988895 2.417718 4.083670 4.240831 1.397115 2.434118 2.312467 2.370815 3.686471 2.241238 0.000000 8.225788 6.228457 3.693504 3.587251 4.597784 2.219756 1.385424 1.392394 2.745773 3.644612 2.172924 1.403777 0.000000 2.798521 5.203126 6.617201 9.350267 1.488163 4.007072 7.211209 4.979669 7.738508 2.520791 3.707702 5.398146 5.834572 0.000000 4.832593 2.785043 6.306435 8.594324 1.489004 3.711855 6.485296 4.366204 7.147720 2.489555 3.301536 4.917754 5.199930 2.483189 0.000000 8.290823 6.796291 1.269231 3.697039 5.415776 2.580547 2.935554 3.686649 1.440153 5.052916 3.657157 1.438378 2.510975 6.490534 6.032544 0.000000 10.295407 7.935380 3.712912 1.263063 6.888779 4.181978 1.418544 3.747786 1.426683 6.052400 4.557712 2.820999 2.423596 8.108719 7.404359 2.566567 0.000000 1.889042 5.531727 6.430707 9.853069 2.472061 4.417764 7.902400 5.932920 7.973818 3.734899 4.578058 5.776108 6.523864 1.536000 3.207097 6.602091 8.590621 0.000000 5.993131 1.888931 5.541639 7.734700 2.511915 3.408845 5.827364 4.142570 6.291605 3.165962 3.287362 4.321872 4.667946 3.780176 1.535862 5.263766 6.592293 4.208633 0.000000 10.492726 7.835009 5.680074 2.828204 6.713385 4.689950 1.475871 2.978310 3.785015 5.514474 4.285688 3.786002 2.487001 7.953519 7.156838 4.411360 2.502908 8.844547 6.591843 0.000000 10.709438 8.773795 2.824646 2.725491 7.894115 5.046165 3.750923 5.609009 1.481568 7.430060 5.961018 3.745533 4.226084 8.988423 8.418898 2.499976 2.456508 9.059888 7.477790 4.959344 0.000000 5.950012 4.701032 6.459064 7.505825 2.170050 3.373280 5.173346 2.705032 6.572269 1.111802 2.130113 4.344705 3.997085 3.161383 2.612636 5.758411 6.403714 4.521329 3.296202 5.466602 8.023665 0.000000 5.038505 5.907626 6.045347 7.600709 2.120297 3.052167 5.347490 3.018119 6.431284 1.106859 2.134199 4.154721 4.089563 2.532828 3.371821 5.485479 6.445632 3.803542 4.221762 5.846956 7.826807 1.775563 0.000000 5.414986 5.135091 3.080566 6.247848 2.645271 1.020757 4.505139 3.247348 4.318312 2.811704 2.138474 2.173396 3.216405 3.569752 3.510499 2.973093 4.987631 3.662153 3.305669 5.698018 5.464989 3.781618 3.285187 0.000000 2.980345 6.163434 6.727508 9.267018 2.126343 4.097212 7.125564 4.909672 7.734569 2.563711 3.724793 5.425720 5.783879 1.103791 3.393864 6.540708 8.047766 2.157765 4.619321 7.816062 8.998170 3.277579 2.095355 3.767556 0.000000 2.907312 5.234353 7.653306 10.211654 2.171049 4.959369 8.005727 5.660129 8.698401 3.114653 4.480244 6.338063 6.648854 1.111915 2.632470 7.485899 8.986657 2.177461 4.125209 8.625415 9.981520 3.417330 3.141454 4.588678 1.783208 0.000000 4.291364 2.903352 6.844900 9.533890 2.117016 4.499854 7.487156 5.420403 7.948349 3.410056 4.279228 5.749956 6.184576 2.521022 1.103925 6.746815 8.327884 2.839650 2.153012 8.224575 9.143123 3.608749 4.137676 4.084976 3.595284 2.465747 0.000000 5.433241 2.931671 7.170041 8.951254 2.160108 4.403564 6.757962 4.518647 7.744464 2.685410 3.674456 5.528750 5.546078 2.996352 1.114258 6.751002 7.814490 4.012797 2.173461 7.211839 9.081098 2.337663 3.520522 4.392243 3.782089 2.812453 1.784873 0.000000 2.436368 5.973350 5.609603 9.272400 2.793603 3.945130 7.461425 5.726569 7.288736 3.856859 4.382267 5.216088 6.116840 2.198253 3.750051 5.890139 8.016646 1.099653 4.470853 8.517542 8.290983 4.816127 3.866411 3.085926 2.482744 3.103241 3.570088 4.666145 0.000000 2.427766 4.876874 6.578860 10.129559 2.767929 4.747019 8.230141 6.324203 8.205757 4.210629 4.978595 6.068540 6.865292 2.211034 2.983645 6.821514 8.871130 1.100376 3.824964 9.202447 9.243935 4.886520 4.522147 3.946411 3.099556 2.578104 2.317082 3.863218 1.808538 0.000000 5.830755 2.435966 4.824089 7.608049 2.806501 3.191533 5.883740 4.474473 5.912545 3.629343 3.519343 4.063074 4.722838 3.951731 2.199901 4.769143 6.442248 3.999966 1.099712 6.852547 6.971748 4.036841 4.600705 2.847654 4.786104 4.481924 2.511536 3.105724 4.061403 3.535667 0.000000 6.761000 2.422231 5.275373 6.840475 2.870856 3.065283 4.902931 3.318742 5.621278 2.983006 2.761952 3.740095 3.837123 4.310893 2.218224 4.769280 5.743305 4.944027 1.099352 5.573518 6.875541 2.968332 4.085987 3.293159 4.970792 4.719183 3.098792 2.545855 5.093076 4.731600 1.810132 0.000000 11.502798 8.704053 6.103211 2.311248 7.762034 5.584982 2.089738 4.046095 3.936889 6.593536 5.319356 4.523766 3.367564 9.007688 8.186632 4.865003 2.517319 9.844559 7.530990 1.099506 4.847337 6.563844 6.912968 6.567710 8.862790 9.704312 9.242969 8.263183 9.463983 10.189061 7.731947 6.503642 0.000000 10.519505 7.221210 6.146012 3.575002 6.551509 4.860870 2.125089 2.971933 4.409633 5.383511 4.284093 4.131529 2.804819 7.865908 6.786358 4.897782 3.221581 8.831872 6.170037 1.102937 5.617498 5.146603 5.857113 5.861270 7.839164 8.432217 7.868495 6.720601 8.626912 9.101716 6.562674 5.097882 1.805872 0.000000 10.295576 8.274276 6.147081 3.594003 6.662096 4.838230 2.123514 2.948709 4.416712 5.332370 4.259157 4.116755 2.787313 7.774685 7.259903 4.896820 3.231752 8.762309 6.922126 1.102789 5.630894 5.265818 5.471495 5.848375 7.500409 8.421141 8.337213 7.254890 8.453724 9.234786 7.242578 5.951009 1.806699 1.792190 0.000000 10.300090 8.722819 2.277348 3.803668 7.811472 5.038910 4.511836 6.027731 2.090955 7.536421 6.140280 3.905331 4.703424 8.815304 8.349543 2.486854 3.364360 8.702576 7.420021 5.836899 1.099783 8.236410 7.930647 5.253735 8.864729 9.840452 8.965512 9.118882 7.871348 8.845380 6.773047 6.964813 5.841672 6.454510 6.461717 0.000000 11.457157 8.841013 3.573562 2.702175 8.454709 5.682061 4.071871 6.074933 2.129092 8.001854 6.520661 4.370579 4.704631 9.642481 8.815892 3.224439 2.740994 9.741004 7.733447 5.128292 1.102231 8.496519 8.502404 6.133190 9.735514 10.589486 9.548625 9.432029 9.033575 9.834028 7.257914 7.080492 4.883287 5.657212 5.951205 1.809562 0.000000 11.289842 9.741611 3.591736 2.680735 8.570246 5.686197 4.064395 6.077294 2.127970 7.993222 6.525844 4.372216 4.702430 9.601337 9.213158 3.233539 2.728943 9.713461 8.369556 5.117113 1.102040 8.592357 8.268435 6.148516 9.497950 10.613871 9.968551 9.846027 8.903837 9.992314 7.902983 7.737144 4.861254 5.926142 5.668479 1.810674 1.786238 0.000000 C12H17Cl2N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.0666999999998 AuxInfo=1/0/N:20,21,18,19,14,15,10,11,12,13,16,17,1,2,6,8,7,9,5,3,4/E:(3,4)(5,6)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,20.1,21.1/rA:38ClClO1O1NNNN2NCC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s6s8s10;s6;s7s8s12;s5;s5;s3s9s12;s4s7s9;s1s14;s2s15;s7;s9;s10;s10;s6;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444617 0.1129231 0.1027688 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= 14196 NPrTT= 70615 LenC2= 11752 LenP2D= 36447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.09D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1810.15323011488 -1809.71643142640 0.436798688481 -1810.41859646663 -0.702165040235 -1810.47645910932 -0.057862642688 -1810.53077513054 -0.054316021219 -1810.53799520163 -0.007220071090 -1810.53947468102 -0.001479479389 -1810.53955979831 -0.000085117293 -1810.53957992257 -0.000020124260 -1810.53948133575 0.000098586820 -1810.53947659665 0.000004739104 -1810.53948248834 -0.000005891696 -1810.53948233810 0.000000150238 -1810.53948254961 -0.000000211504 -1810.53948255940 -0.000000009789 -1810.53948255986 -0.000000000460 -1810.53948255992 -0.000000000060 -1810.53948255992 -0.000000000004 -1810.53948256 18 1.803877139948e+03 -8.110884049683e+03 2.572081941657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540452. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.71D+02 7.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.51D+02 2.57D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.89D-01 5.13D-02. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.06D-04 1.62D-03. 89 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 6.19D-08 3.03D-05. 10 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 8.63D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.71D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.060 -8.117 160.546 9.137 19.110 167.865 410.433 -25.863 277.411 2.916 71.768 334.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3464.500S 2018-01-28T02:38:51.000+01:00 -100.70102 -100.70016 -18.75363 -18.75061 -14.08468 -14.07465 -14.06573 -14.04296 -14.02253 -10.04761 -10.02780 -10.00040 -9.99542 -9.97402 -9.97332 -9.97240 -9.96556 -9.96426 -9.96261 -9.93842 -9.92742 -9.17963 -9.17878 -7.00541 -7.00460 -6.99179 -6.99154 -6.99093 -6.99066 -0.99365 -0.97439 -0.95924 -0.90237 -0.88504 -0.86507 -0.83274 -0.78937 -0.78262 -0.74682 -0.70614 -0.70076 -0.67232 -0.65896 -0.63576 -0.60981 -0.59305 -0.58659 -0.57940 -0.56221 -0.53568 -0.50679 -0.48512 -0.48327 -0.46439 -0.45757 -0.45166 -0.43785 -0.42715 -0.42299 -0.41917 -0.41191 -0.41035 -0.39505 -0.39229 -0.38568 -0.37960 -0.37403 -0.36876 -0.35976 -0.35880 -0.35241 -0.35118 -0.34935 -0.34820 -0.34312 -0.30415 -0.26965 -0.26664 -0.26586 -0.26536 -0.26185 -0.26063 -0.24422 -0.23843 -0.22100 -0.21835 -0.20606 -0.08220 -0.04954 -0.03870 -0.03478 -0.02324 0.03773 0.04449 0.05964 0.06181 0.06622 0.06794 0.07346 0.08160 0.08765 0.08937 0.09683 0.10349 0.10946 0.11521 0.12678 0.13458 0.13567 0.14054 0.14599 0.15337 0.16348 0.16403 0.16620 0.17121 0.17378 0.17551 0.17607 0.18312 0.18980 0.19581 0.20258 0.20626 0.21497 0.23297 0.23394 0.23986 0.24180 0.25682 0.26146 0.26961 0.27563 0.28258 0.28979 0.29186 0.29791 0.30044 0.30847 0.31433 0.32868 0.33046 0.33656 0.34273 0.34790 0.35705 0.36290 0.37043 0.37603 0.38516 0.39213 0.39367 0.41060 0.41374 0.42518 0.43355 0.43808 0.44221 0.45377 0.47584 0.47970 0.48871 0.51410 0.51771 0.52487 0.52787 0.57333 0.58771 0.59404 0.59704 0.62140 0.63024 0.64087 0.65866 0.67694 0.68012 0.69801 0.70242 0.70967 0.71946 0.73742 0.75261 0.76680 0.77263 0.77995 0.80383 0.80825 0.80989 0.82953 0.84019 0.84756 0.85468 0.87045 0.87545 0.88396 0.90279 0.90930 0.93102 0.94165 0.95133 0.96399 0.97559 0.98509 1.01065 1.02320 1.03967 1.05081 1.06115 1.06511 1.07987 1.08255 1.08872 1.11605 1.12849 1.13701 1.14926 1.15130 1.16191 1.19397 1.20390 1.22955 1.27311 1.32584 1.40290 1.41642 1.44855 1.46749 1.47545 1.51968 1.67231 1.70304 5.89190 5.89254 5.89428 5.89635 5.91151 5.91410 8.64492 8.67330 22.33670 22.38897 22.44250 22.47264 22.48840 22.54627 22.55311 22.55946 22.57751 22.59373 22.63190 22.68545 31.45833 31.47679 31.48121 31.49401 31.55187 41.54489 41.55419 217.51768 217.55056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.053826 -0.052710 -0.264522 -0.263234 -0.137545 -0.396793 -0.165078 -0.053666 -0.219707 -0.471167 0.184042 0.118611 0.064501 -0.301483 -0.319698 0.125803 0.205757 -0.580733 -0.585884 -0.614989 -0.598244 0.245609 0.241982 0.339169 0.232257 0.232376 0.237446 0.232233 0.264761 0.266774 0.263523 0.285743 0.273842 0.246723 0.246563 0.268284 0.251591 0.251688 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 N N N N N C C C C C C C C C C C C -0.053826 -0.052710 -0.264522 -0.263234 -0.137545 -0.057624 -0.165078 -0.053666 -0.219707 0.016424 0.184042 0.118611 0.064501 0.163151 0.149981 0.125803 0.205757 -0.049198 -0.036618 0.152139 0.173319 0.00000 8.45961565e-01 8.80279243e-02 1.10668798e+00 2.57060239e+02 -8.11698866e+00 1.60546326e+02 9.13673496e+00 1.91101299e+01 1.67865073e+02 -11.2058 -5.8586 -3.5373 0.0016 0.0024 0.0027 9.5693 20.9338 30.6127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7892 20.9083 30.6093 32.7780 60.5006 72.8355 80.1645 90.7985 95.3089 100.7945 116.7210 119.0616 144.2927 172.4180 186.4477 194.2273 220.9111 251.9924 287.1105 299.4991 310.4354 328.9909 349.4952 366.9430 379.3999 392.1871 431.5637 446.5664 481.5108 503.8111 544.7095 635.7476 662.3007 673.1607 688.5164 691.3873 704.9451 735.3488 741.0329 746.6991 766.8181 781.7673 785.1147 844.2543 926.3661 954.0312 963.6003 985.3222 1001.0525 1012.5086 1039.1865 1059.4003 1063.9356 1096.4603 1104.3958 1115.7610 1129.5181 1132.1082 1170.1112 1178.1119 1198.3643 1215.6285 1226.8297 1243.4338 1255.7346 1261.2839 1263.3190 1290.9012 1295.3225 1306.8908 1319.5663 1362.8534 1373.8707 1380.2870 1405.0257 1417.1708 1427.7224 1445.4188 1453.3356 1455.4496 1466.7579 1472.3677 1474.0716 1478.1628 1479.3442 1479.8922 1485.4307 1521.7752 1579.1860 1616.0704 1657.8232 2924.4110 2941.5252 2949.6664 3007.4760 3012.7367 3017.1303 3056.7575 3059.2058 3063.0407 3065.7882 3096.7970 3105.3447 3138.6967 3139.7362 3143.6625 3149.3609 3575.3218 8.4818 6.6963 7.4712 5.3219 3.1315 4.1887 2.5811 3.5981 1.0484 1.1866 3.9606 4.1641 3.5010 6.5720 4.5545 5.1611 5.9521 5.0756 3.9948 3.6109 4.3552 4.1350 3.6349 6.6719 4.1430 7.0437 5.4284 2.9479 7.1610 5.8094 5.9004 6.9041 7.5346 8.3332 7.0247 5.3849 11.0276 1.2805 3.4839 6.4918 4.8810 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