Gaussian 09 GINC-KIMIK2035 CBGUSER 000217295 EM64L-G09RevD.01 6-Dec-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 341.0814999999998 0 1 AuxInfo=1/0/N:23,19,14,12,13,9,22,17,18,21,20,16,10,15,11,8,2,1,7,6,5,3,4/E:(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:38ClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s5s7s8;s9;s10;s12s13;s4s6s10;s7;s16;s16;s4;s1s18;s2s17;s20s21;s19;s9;s9;s12;s13;s14;s3;s7;s17;s18;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15831.inp" -scrdir="/scratch/" chk=000217295.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 000217295 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 16 16 17 17 18 18 19 19 19 20 21 22 23 23 23 20 21 8 29 15 19 11 15 11 16 30 9 10 11 12 24 25 13 15 14 26 14 27 28 17 18 21 31 20 32 23 33 34 22 22 35 36 37 38 1.7235 1.7258 1.4127 1.0085 1.3734 1.4712 1.2113 1.2095 1.4093 1.4257 1.0261 1.5422 1.5158 1.5717 1.4904 1.1258 1.1106 1.3496 1.4822 1.3439 1.0923 1.4578 1.0973 1.0905 1.414 1.4071 1.3927 1.0881 1.3935 1.0983 1.5127 1.1034 1.1059 1.3975 1.3962 1.0896 1.1054 1.0971 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 11 11 16 3 3 3 9 9 10 8 8 8 12 12 24 8 8 13 5 5 7 9 9 14 10 10 14 12 12 13 4 4 6 7 7 17 16 16 21 16 16 20 4 4 4 23 23 33 1 1 18 2 2 17 20 20 21 19 19 19 36 36 37 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 29 19 16 30 30 9 10 11 10 11 11 12 24 25 24 25 25 13 15 15 7 8 8 14 26 26 14 27 27 13 28 28 6 10 10 17 18 18 21 31 31 20 32 32 23 33 34 33 34 34 18 22 22 17 22 22 21 35 35 36 37 38 37 38 38 111.91 118.7964 125.9957 118.072 115.8713 102.557 112.9245 107.0048 114.5769 112.2853 107.3033 115.349 106.7834 110.2315 108.5697 111.5453 103.562 121.6253 119.1496 119.195 123.657 121.633 114.7044 122.6497 115.3189 121.9992 121.4706 121.2087 117.3207 120.8518 122.1412 116.994 121.9447 110.5364 127.5187 117.2369 122.3799 120.3808 118.4395 121.375 120.1851 118.4959 120.8138 120.6902 105.5446 103.0966 109.4787 113.973 113.5757 110.4389 118.6761 118.4831 122.8408 118.5814 118.615 122.8037 117.0393 121.4695 121.4912 111.2805 112.4 111.7873 105.9966 107.2448 107.8086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 29 29 29 19 19 15 15 15 16 16 30 30 11 11 30 30 3 3 3 10 10 10 11 11 11 3 3 9 9 11 11 3 3 9 9 10 10 8 8 24 24 25 25 8 8 15 15 8 8 13 13 9 9 26 26 10 10 27 27 7 7 18 18 7 7 17 17 16 16 31 31 16 16 32 32 4 4 4 33 33 33 34 34 34 1 1 18 18 2 2 17 17 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 15 15 19 19 19 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 9 10 11 6 10 23 33 34 5 8 5 8 17 18 17 18 12 24 25 12 24 25 12 24 25 13 15 13 15 13 15 5 7 5 7 5 7 14 26 14 26 14 26 14 27 14 27 4 6 4 6 13 28 13 28 12 28 12 28 21 31 21 31 20 32 20 32 2 22 2 22 1 22 1 22 36 37 38 36 37 38 36 37 38 21 35 21 35 20 35 20 35 172.7433 -63.4186 54.4235 -13.0196 167.1537 -117.6224 122.5292 4.9751 1.4564 -179.4001 -175.5745 3.569 -177.2288 3.3256 -0.1404 -179.5859 144.0555 23.3285 -88.5223 21.3251 -99.4019 148.7473 -101.4196 137.8534 26.0026 -132.0862 49.9254 -15.1504 166.8612 110.2467 -67.7416 -15.2424 165.595 -127.022 53.8153 106.2177 -72.9449 -14.8844 167.1401 104.866 -73.1095 -141.6433 40.3812 0.5964 -179.3562 178.5839 -1.3687 -27.6236 152.5617 154.3385 -25.4761 0.1153 -178.5303 177.9573 -0.6883 7.7982 -173.4888 -172.2475 6.4655 -179.4074 0.8434 0.0498 -179.6994 179.4165 -0.71 -0.012 179.8615 179.9374 -0.0268 -0.3104 179.7255 179.9887 -0.052 0.1151 -179.9257 38.2536 -80.4593 158.1417 150.6547 31.9419 -89.4572 -81.6818 159.6054 38.2063 -179.9668 -0.0468 0.0739 179.9938 -179.9973 0.0827 -0.0332 -179.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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= 15576 NPrTT= 78341 LenC2= 13131 LenP2D= 40903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.33D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00230 0.00265 0.00418 0.00490 0.00876 0.01157 0.01305 0.01460 0.01609 0.01698 0.01783 0.01900 0.01974 0.01996 0.02047 0.02079 0.02128 0.02130 0.02145 0.02156 0.02170 0.02260 0.02321 0.02451 0.03500 0.03869 0.05160 0.05477 0.05534 0.05667 0.05741 0.06019 0.06388 0.07874 0.09259 0.10161 0.11258 0.11609 0.13557 0.14799 0.15453 0.15890 0.15917 0.15988 0.15999 0.15999 0.16008 0.16055 0.16081 0.16302 0.17313 0.19675 0.21582 0.21748 0.22552 0.23083 0.23461 0.23582 0.23744 0.24696 0.24936 0.24997 0.25098 0.25370 0.25695 0.27227 0.28121 0.29168 0.30051 0.31064 0.31174 0.32048 0.32551 0.32951 0.33055 0.33160 0.33252 0.33272 0.33690 0.33995 0.34028 0.34081 0.34286 0.34565 0.34765 0.34855 0.35016 0.36660 0.36889 0.39343 0.40967 0.41877 0.42495 0.43433 0.44068 0.44644 0.45562 0.46094 0.46350 0.47185 0.51210 0.52629 0.54292 0.54515 0.59346 0.89368 0.99153 RFO step: Lambda=-1.33277068D-07. 1 2 3 0.00165328 0.00000236 0.00000000 0.00000211 0.00000014 0.00000014 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.43962 3.44106 2.74964 1.88132 2.64858 2.82954 2.38339 2.37438 2.63169 2.68243 1.93841 2.95238 2.91370 2.97472 2.85554 2.09915 2.08870 2.59766 2.81674 2.58772 2.07294 2.76476 2.07244 2.06928 2.68784 2.68629 2.65144 2.06878 2.65489 2.06056 2.89196 2.08172 2.08571 2.66260 2.66159 2.06303 2.08447 2.08526 2.08974 1.87592 2.03963 2.24176 2.02154 2.01984 1.81292 1.95289 1.89411 1.96256 1.92990 1.90898 2.03506 1.84095 1.90859 1.88961 1.93931 1.83729 2.12377 2.10513 2.05344 2.17654 2.12471 1.98187 2.12342 2.05012 2.10637 2.13636 2.05956 2.08715 2.09777 2.11067 2.07381 2.14622 1.94571 2.19096 2.04496 2.13951 2.09872 2.07487 2.11041 2.09790 2.05888 2.09704 2.12726 1.92665 1.80827 1.88876 1.95724 1.95029 1.92646 2.06374 2.06089 2.15856 2.06963 2.07004 2.14351 2.03183 2.12622 2.12513 1.93637 1.93441 1.91239 1.90344 1.88613 1.88986 2.77997 -1.38193 0.72607 -0.05564 3.06159 -1.52633 2.65823 0.61300 -0.01037 -3.13984 -3.14139 0.01232 -3.13154 0.00887 -0.00051 3.13990 2.56088 0.46370 -1.50436 0.44607 -1.65112 2.66400 -1.69339 2.49261 0.52455 -2.32674 0.86021 -0.29411 2.89284 1.85710 -1.23914 -0.03156 3.09831 -2.00938 1.12050 2.10338 -1.04993 -0.33639 2.89149 1.73461 -1.32069 -2.53911 0.68878 -0.00429 -3.12942 3.09323 -0.03190 0.09106 -3.07565 -3.00696 0.10951 0.02457 -3.06997 3.07711 -0.01742 0.15899 -3.02867 -2.99932 0.09621 3.13878 0.00011 -0.00166 -3.14033 -3.13860 0.00466 0.00177 -3.13815 -3.13998 0.00036 -0.00130 3.13904 3.14119 -0.00061 -0.00210 3.13928 1.14808 -0.96931 -3.05391 -3.12845 1.03735 -1.04726 -0.95478 -3.07217 1.12641 3.14075 -0.00084 -0.00064 3.14096 3.14111 -0.00049 0.00077 -3.14083 0.00000 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00011 0.00004 -0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00009 0.00019 0.00006 -0.00002 -0.00003 -0.00006 0.00005 -0.00003 0.00004 0.00006 -0.00005 0.00004 -0.00005 0.00003 -0.00007 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00002 -0.00006 -0.00005 0.00016 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0.00050 -0.00011 0.00060 -0.00036 0.00035 -0.00143 -0.00135 -0.00147 -0.00139 -0.00125 -0.00117 0.00013 0.00007 0.00011 0.00006 0.00015 0.00010 0.00020 0.00051 -0.00048 -0.00018 -0.00230 -0.00223 -0.00162 -0.00154 -0.00004 0.00009 0.00002 0.00015 -0.00014 -0.00026 -0.00044 -0.00057 0.00008 0.00012 0.00000 0.00004 -0.00005 -0.00016 0.00003 -0.00007 -0.00002 -0.00004 -0.00006 -0.00008 -0.00005 -0.00004 0.00006 0.00007 0.00044 0.00047 0.00049 0.00053 0.00057 0.00059 0.00044 0.00048 0.00050 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00003 0.00006 0.00011 0.00011 -0.00007 0.00005 0.00009 0.00011 0.00003 0.00002 0.00011 0.00001 0.00001 -0.00003 0.00012 0.00002 -0.00004 0.00001 -0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00014 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00011 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00005 0.00005 0.00002 0.00003 -0.00006 -0.00012 0.00028 0.00017 0.00007 0.00006 -0.00043 0.00004 -0.00005 0.00001 -0.00007 0.00004 0.00003 -0.00008 0.00012 -0.00007 -0.00010 0.00019 -0.00009 0.00001 0.00001 -0.00002 0.00007 -0.00014 0.00007 0.00005 -0.00004 -0.00001 -0.00013 0.00008 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00008 0.00009 -0.00002 -0.00009 0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 0.00006 -0.00007 0.00004 0.00003 -0.00001 -0.00014 0.00010 -0.00005 -0.00003 0.00014 0.00503 0.00519 0.00494 -0.00059 -0.00058 0.00107 0.00117 0.00107 0.00000 0.00012 0.00005 0.00016 0.00069 0.00084 0.00064 0.00079 -0.00006 0.00005 0.00004 -0.00036 -0.00025 -0.00027 0.00010 0.00021 0.00020 0.00015 0.00082 0.00023 0.00090 0.00005 0.00072 -0.00148 -0.00160 -0.00146 -0.00158 -0.00130 -0.00141 0.00018 0.00016 0.00008 0.00006 0.00010 0.00008 0.00012 0.00052 -0.00053 -0.00013 -0.00299 -0.00298 -0.00234 -0.00233 0.00017 0.00015 0.00020 0.00017 -0.00034 -0.00032 -0.00075 -0.00073 0.00011 0.00014 -0.00003 0.00000 -0.00011 -0.00017 0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00007 0.00005 0.00058 0.00074 0.00060 0.00058 0.00075 0.00060 0.00062 0.00079 0.00064 -0.00006 -0.00008 -0.00003 -0.00006 0.00005 0.00007 0.00004 0.00006 3.43973 3.44117 2.74957 1.88136 2.64868 2.82966 2.38342 2.37440 2.63180 2.68244 1.93842 2.95234 2.91382 2.97475 2.85550 2.09916 2.08869 2.59770 2.81670 2.58774 2.07293 2.76462 2.07247 2.06928 2.68784 2.68631 2.65142 2.06877 2.65486 2.06056 2.89207 2.08169 2.08565 2.66258 2.66157 2.06303 2.08448 2.08522 2.08970 1.87587 2.03968 2.24178 2.02157 2.01979 1.81280 1.95317 1.89428 1.96264 1.92996 1.90855 2.03510 1.84090 1.90860 1.88954 1.93936 1.83732 2.12369 2.10525 2.05337 2.17644 2.12489 1.98178 2.12343 2.05013 2.10635 2.13643 2.05942 2.08722 2.09782 2.11063 2.07380 2.14610 1.94580 2.19101 2.04495 2.13954 2.09870 2.07485 2.11042 2.09790 2.05887 2.09702 2.12730 1.92657 1.80836 1.88874 1.95715 1.95034 1.92651 2.06371 2.06086 2.15861 2.06959 2.07002 2.14357 2.03176 2.12626 2.12516 1.93636 1.93427 1.91249 1.90339 1.88609 1.89000 2.78499 -1.37674 0.73101 -0.05622 3.06101 -1.52527 2.65939 0.61407 -0.01037 -3.13972 -3.14135 0.01248 -3.13085 0.00970 0.00014 3.14069 2.56082 0.46375 -1.50433 0.44570 -1.65137 2.66374 -1.69329 2.49282 0.52474 -2.32659 0.86103 -0.29388 2.89374 1.85714 -1.23842 -0.03305 3.09672 -2.01084 1.11892 2.10208 -1.05135 -0.33621 2.89165 1.73469 -1.32063 -2.53900 0.68886 -0.00417 -3.12890 3.09270 -0.03203 0.08807 -3.07863 -3.00930 0.10718 0.02474 -3.06982 3.07732 -0.01725 0.15865 -3.02899 -3.00007 0.09548 3.13889 0.00025 -0.00169 -3.14033 -3.13872 0.00449 0.00181 -3.13817 -3.14000 0.00035 -0.00134 3.13901 3.14121 -0.00062 -0.00203 3.13933 1.14865 -0.96856 -3.05331 -3.12787 1.03810 -1.04665 -0.95416 -3.07138 1.12706 3.14069 -0.00092 -0.00067 3.14091 3.14116 -0.00042 0.00081 -3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.007999 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.452134e-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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 16 16 17 17 18 18 19 19 19 20 21 22 23 23 23 20 21 8 29 15 19 11 15 11 16 30 9 10 11 12 24 25 13 15 14 26 14 27 28 17 18 21 31 20 32 23 33 34 22 22 35 36 37 38 1.8202 1.8209 1.455 0.9956 1.4016 1.4973 1.2612 1.2565 1.3926 1.4195 1.0258 1.5623 1.5419 1.5742 1.5111 1.1108 1.1053 1.3746 1.4906 1.3694 1.097 1.463 1.0967 1.095 1.4223 1.4215 1.4031 1.0948 1.4049 1.0904 1.5304 1.1016 1.1037 1.409 1.4085 1.0917 1.1031 1.1035 1.1058 -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 = 0.0001|-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 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 8 15 11 11 16 3 3 3 9 9 10 8 8 8 12 12 24 8 8 13 5 5 7 9 9 14 10 10 14 12 12 13 4 4 6 7 7 17 16 16 21 16 16 20 4 4 4 23 23 33 1 1 18 2 2 17 20 20 21 19 19 19 36 36 37 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 29 19 16 30 30 9 10 11 10 11 11 12 24 25 24 25 25 13 15 15 7 8 8 14 26 26 14 27 27 13 28 28 6 10 10 17 18 18 21 31 31 20 32 32 23 33 34 33 34 34 18 22 22 17 22 22 21 35 35 36 37 38 37 38 38 107.4824 116.8624 128.4432 115.8257 115.7286 103.8725 111.8925 108.5244 112.4466 110.5751 109.3764 116.6004 105.4786 109.3544 108.2667 111.1144 105.2688 121.6828 120.615 117.6534 124.7068 121.7367 113.5528 121.6629 117.4633 120.6864 122.4044 118.0041 119.5849 120.1936 120.9322 118.8205 122.9696 111.4812 125.5329 117.1674 122.5847 120.2479 118.8812 120.9175 120.2011 117.965 120.1516 121.8833 110.389 103.6062 108.218 112.1416 111.7434 110.3779 118.2435 118.0802 123.6763 118.5811 118.6047 122.8142 116.4153 121.8236 121.761 110.9458 110.8337 109.5718 109.0592 108.0671 108.2812 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 29 29 29 19 19 15 15 15 16 16 30 30 11 11 30 30 3 3 3 10 10 10 11 11 11 3 3 9 9 11 11 3 3 9 9 10 10 8 8 24 24 25 25 8 8 15 15 8 8 13 13 9 9 26 26 10 10 27 27 7 7 18 18 7 7 17 17 16 16 31 31 16 16 32 32 4 4 4 33 33 33 34 34 34 1 1 18 18 2 2 17 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 8 8 8 15 15 19 19 19 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 9 10 11 6 10 23 33 34 5 8 5 8 17 18 17 18 12 24 25 12 24 25 12 24 25 13 15 13 15 13 15 5 7 5 7 5 7 14 26 14 26 14 26 14 27 14 27 4 6 4 6 13 28 13 28 12 28 12 28 21 31 21 31 20 32 20 32 2 22 2 22 1 22 1 22 36 37 38 36 37 38 36 37 38 21 35 21 35 20 35 20 159.2804 -79.179 41.601 -3.1877 175.4163 -87.4525 152.3051 35.1221 -0.5939 -179.8995 -179.9885 0.7058 -179.4242 0.5081 -0.0291 179.9032 146.7278 26.568 -86.1937 25.5578 -94.6021 152.6362 -97.0242 142.816 30.0543 -133.3122 49.2866 -16.8512 165.7477 106.4038 -70.9973 -1.8085 177.5203 -115.1287 64.2001 120.5146 -60.1566 -19.2739 165.6704 99.3856 -75.6701 -145.4801 39.4642 -0.2458 -179.3026 177.2292 -1.8276 5.2172 -176.222 -172.2861 6.2747 1.4075 -175.8963 176.3057 -0.9982 9.1094 -173.5301 -171.8481 5.5123 179.8387 0.0065 -0.0951 -179.9274 -179.8287 0.2668 0.1015 -179.803 -179.9077 0.0205 -0.0743 179.8539 179.9768 -0.0351 -0.1205 179.8677 65.7799 -55.5372 -174.9763 -179.2472 59.4358 -60.0033 -54.705 -176.0221 64.5388 179.9516 -0.0479 -0.0366 179.964 179.9722 -0.0284 0.044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.0814999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97443 1.00974 1.08900 0.92536 1.80144 1.78628 1.80119 0.22698 0.22812 0.22753 0.91182 0.71992 0.90275 0.90306 0.59404 0.93239 0.74381 1.22404 0.97439 1.00988 1.08808 0.92701 1.79538 1.79416 1.79940 0.22743 0.22757 0.22767 0.83518 0.81923 0.88000 0.78159 0.75983 0.89494 1.13227 0.85947 0.93720 0.92673 1.22974 1.04375 1.19436 0.44020 0.25596 0.42959 1.13232 0.85936 0.94296 0.88710 1.24202 1.00676 1.20181 0.45877 0.17468 0.40897 1.13241 0.85923 0.96813 0.84883 1.30205 1.07362 1.04626 0.42144 0.19647 0.36240 1.13244 0.85923 0.97268 0.83692 1.06664 1.26595 1.08041 0.37392 0.42564 0.19767 1.15914 0.83109 0.82042 0.76462 0.96916 1.00961 1.13816 0.13030 0.21462 0.43194 1.17435 0.81375 0.73185 0.58984 0.83275 0.86229 0.85851 0.03019 0.04975 0.02444 1.17422 0.81413 0.72287 0.67327 0.94369 0.85438 0.89647 0.27487 0.04831 0.16285 1.17429 0.81382 0.75214 0.37784 0.81766 0.92117 0.88344 0.19284 -0.07891 -0.20491 1.17451 0.81383 0.78859 0.28593 0.89133 0.86045 0.74442 0.09245 0.07601 0.15661 1.17443 0.81410 0.75568 0.52547 0.74358 0.91897 0.92879 0.20595 0.10838 0.02973 1.17439 0.81396 0.75215 0.61153 0.75617 0.92483 0.93067 0.20993 0.06736 0.17548 1.17436 0.81414 0.75088 0.51876 0.78454 0.92182 0.92716 0.22830 0.11494 0.00232 1.17449 0.81377 0.80186 0.21915 0.76418 0.86392 0.87203 0.14907 0.14072 0.08734 1.17439 0.81407 0.76873 0.28344 0.82020 0.93315 0.82429 -0.10243 -0.21986 0.12610 1.17426 0.81407 0.74214 0.54654 0.89941 0.92288 0.83698 0.11366 0.21345 0.22806 1.17427 0.81402 0.74575 0.54442 0.91886 0.91329 0.82270 -0.00571 0.15899 0.21980 1.17441 0.81415 0.75024 0.60805 0.95233 0.68427 0.95295 0.15047 0.02103 0.14939 1.17437 0.81390 0.75227 0.63690 0.94879 0.81133 0.83725 -0.03373 -0.03817 0.20651 1.17438 0.81396 0.75665 0.58639 0.89483 0.87602 0.82770 -0.04739 -0.01973 0.19794 1.17430 0.81405 0.74723 0.51580 0.94253 0.88220 0.82263 0.18194 0.00401 0.18284 1.17418 0.81436 0.72625 0.68332 0.90528 0.91767 0.91517 0.18022 0.18894 0.18633 0.49219 0.22150 0.50713 0.24821 0.51623 0.24671 0.51049 0.22026 0.51626 0.24416 0.45724 0.14100 0.49038 0.17569 0.51374 0.22633 0.49731 0.17424 0.51555 0.25318 0.50762 0.24497 0.50900 0.20993 0.50317 0.22040 0.51287 0.26269 0.51075 0.26557 1.1487 2.5461 0.2268 2.8024 -154.9613 -130.4070 -156.7718 -2.9871 -0.4789 4.0685 -7.5813 16.9730 -9.3918 -2.9871 -0.4789 4.0685 199.0484 40.8979 23.0525 121.8696 -24.1143 -5.9122 50.9807 26.2157 -6.1388 -3.8260 -8745.4152 -3168.2202 -1176.7856 -30.2843 -57.8428 -74.5004 84.3497 2.4032 69.2236 -1981.9152 -1736.5000 -697.1537 39.8477 -32.2441 27.8946 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 0 341.0814999999998 AuxInfo=1/0/N:23,19,14,12,13,9,22,17,18,21,20,16,10,15,11,8,2,1,7,6,5,3,4/E:(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:38ClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s5s7s8;s9;s10;s12s13;s4s6s10;s7;s16;s16;s4;s1s18;s2s17;s20s21;s19;s9;s9;s12;s13;s14;s3;s7;s17;s18;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552264 0.000000 7.793967 8.906974 0.000000 7.398721 8.534448 2.741995 0.000000 5.083187 7.094807 2.717538 3.170219 0.000000 8.871772 8.663120 4.234514 2.336620 5.064844 0.000000 5.267196 5.199625 3.711567 3.903293 2.351657 4.766168 0.000000 7.222114 7.598109 1.455044 2.791687 2.481405 3.814440 2.483825 0.000000 7.908894 7.725980 2.376576 4.326718 3.519642 5.007454 3.053616 1.562330 0.000000 7.880494 7.624578 2.483451 2.390860 3.522555 2.444860 2.979682 1.541863 2.580264 0.000000 5.648078 6.542714 2.459782 3.023241 1.261236 4.424963 1.392632 1.574156 2.578265 2.542799 0.000000 8.534399 7.295456 3.702603 5.125319 4.655168 5.166040 3.416520 2.615042 1.511086 2.894467 3.504376 0.000000 8.623297 7.431945 3.637805 3.648277 4.656969 2.868023 3.483087 2.548197 2.898615 1.374624 3.509564 2.455775 0.000000 8.868756 7.172760 4.160800 4.872171 5.114334 4.330987 3.625981 2.969471 2.516127 2.487089 3.881020 1.369364 1.463049 0.000000 8.037012 8.220175 3.048676 1.401571 3.876086 1.256468 3.799390 2.634374 3.964411 1.490556 3.252808 4.381675 2.452199 3.827795 0.000000 4.095791 4.106059 4.984110 4.883931 2.994257 5.773255 1.419483 3.867990 4.376458 4.307068 2.532288 4.638427 4.732718 4.820751 4.917320 0.000000 4.617020 2.780105 6.136593 5.943492 4.392894 6.390685 2.425220 4.864709 5.143437 5.051651 3.763540 5.000047 5.119202 5.011654 5.724406 1.422341 0.000000 2.776148 4.637018 5.418950 5.221154 2.901937 6.513595 2.491795 4.600713 5.262894 5.220291 3.052785 5.803863 5.888054 6.096814 5.604763 1.421523 2.465929 0.000000 7.800299 9.326533 4.079887 1.497331 4.220754 2.777008 5.120151 4.283641 5.822248 3.779803 4.327993 6.594846 4.907693 6.233868 2.470408 5.872969 6.901259 5.999128 0.000000 1.820171 4.078457 6.822482 6.479780 4.262002 7.660296 3.745843 5.985796 6.574631 6.525561 4.451239 6.991695 7.090887 7.242496 6.851899 2.422294 2.796850 1.404908 7.108679 0.000000 4.072729 1.820930 7.391724 7.061185 5.363911 7.561728 3.709399 6.188426 6.485176 6.398486 4.956034 6.363124 6.488578 6.386450 6.950183 2.433000 1.403083 2.816105 7.866177 2.394719 0.000000 2.777160 2.784830 7.733732 7.337958 5.360039 8.170192 4.272218 6.708777 7.147088 7.078139 5.282586 7.281824 7.398884 7.418555 7.486076 2.853997 2.468646 2.480782 7.999609 1.408988 1.408450 0.000000 6.988658 8.576249 5.109482 2.486092 4.456237 3.394718 5.095099 5.003312 6.547937 4.474316 4.617034 7.198802 5.473125 6.764948 3.249220 5.501721 6.409788 5.486608 1.530360 6.378394 7.169003 7.193007 0.000000 8.811716 8.832967 2.304365 4.643108 4.160634 5.326782 4.104060 2.145023 1.110822 3.067878 3.413149 2.137652 3.408488 3.085225 4.323055 5.438723 6.251415 6.234662 6.096502 7.572756 7.588547 8.212775 7.032057 0.000000 7.382274 7.489927 2.841542 4.934185 3.336993 5.904568 3.017510 2.192515 1.105292 3.477772 2.599715 2.169876 3.871138 3.362829 4.788615 4.135106 4.949482 4.875468 6.401043 6.130020 6.190604 6.742504 7.018358 1.761324 0.000000 9.010107 7.456770 4.579836 6.199967 5.435483 6.237921 4.131473 3.593501 2.239549 3.991387 4.341104 1.096951 3.460062 2.147474 5.478251 5.191465 5.394063 6.358597 7.677244 7.453546 6.677253 7.641717 8.259989 2.673163 2.508751 0.000000 9.235508 7.747532 4.506342 3.975103 5.494640 2.500175 4.285339 3.533616 3.988108 2.123204 4.400080 3.434886 1.096689 2.219814 2.605498 5.404816 5.648819 6.564770 4.997512 7.690989 6.951741 7.908970 5.486343 4.422331 4.967391 4.350734 0.000000 9.565708 7.220769 5.246261 5.812376 6.132571 4.945271 4.432650 4.060266 3.517721 3.452489 4.881150 2.148430 2.210018 1.095017 4.658901 5.471541 5.398128 6.825923 7.102695 7.862776 6.701727 7.861809 7.555777 4.022291 4.275434 2.492102 2.534047 0.000000 7.362746 8.963899 0.995550 2.167406 2.350355 4.106640 3.813334 1.994646 3.229218 2.804063 2.468083 4.519491 4.121986 4.851942 2.918639 4.941051 6.193082 5.168359 3.341271 6.546833 7.362496 7.561314 4.357219 3.288930 3.581685 5.439644 4.879391 5.935555 0.000000 6.139896 5.147272 3.937057 4.190771 3.222348 4.566764 1.025762 2.522667 2.797222 2.689612 2.058209 2.716057 2.791830 2.741316 3.731762 2.081174 2.537271 3.379471 5.475149 4.503456 3.935369 4.778576 5.531454 3.881451 2.977479 3.430649 3.583053 3.454577 4.226019 0.000000 5.711655 2.899383 6.217277 6.095508 4.913697 6.186770 2.652775 4.830438 4.931729 4.822584 4.042844 4.478283 4.602309 4.336389 5.625196 2.195823 1.094753 3.462890 7.136697 3.891500 2.170825 3.452340 6.755548 6.033213 4.878555 4.810029 5.063228 4.551497 6.408085 2.315261 0.000000 2.921843 5.727415 4.881047 4.771793 2.189808 6.401214 2.745381 4.333553 5.135692 5.118681 2.769176 5.940150 6.003189 6.325426 5.397249 2.183309 3.453802 1.090404 5.498550 2.186558 3.906506 3.468828 5.112079 5.988164 4.729772 6.561486 6.732094 7.175089 4.507374 3.754385 4.366096 0.000000 7.903485 10.008156 4.091882 2.057079 4.259463 3.751488 5.618302 4.619063 6.132254 4.426237 4.632234 7.099257 5.667603 6.913163 3.285028 6.355253 7.512523 6.297881 1.101597 7.415373 8.445058 8.444202 2.196882 6.294359 6.612087 8.152751 5.879394 7.852412 3.218878 6.090905 7.840585 5.627961 0.000000 8.832263 9.976101 4.595355 2.119788 5.171536 2.426687 5.849338 4.806431 6.269378 4.027721 5.116244 6.905381 4.977174 6.387582 2.578204 6.687740 7.611061 6.952124 1.103710 8.061678 8.622628 8.865450 2.193539 6.447503 6.984248 7.999732 4.865511 7.171442 3.995597 6.047825 7.721389 6.521238 1.810643 0.000000 2.921266 2.932565 8.802432 8.343261 6.370417 9.156413 5.363844 7.797757 8.222254 8.153291 6.358294 8.330695 8.451849 8.457091 8.516455 3.945703 3.459449 3.469038 8.919805 2.190729 2.189589 1.091711 8.014748 9.286861 7.785935 8.645913 8.923280 8.850530 8.602005 5.850426 4.353901 4.370838 9.349195 9.789696 0.000000 7.158853 8.020985 5.443456 2.798107 4.826357 2.955459 4.937556 5.069423 6.542942 4.281338 4.724934 6.967158 5.050886 6.358963 3.077982 5.311628 6.011535 5.506489 2.183037 6.339784 6.774066 6.958152 1.103054 7.112801 7.084983 8.020640 4.906629 7.033242 4.840644 5.216561 6.238635 5.344993 3.111185 2.517401 7.773973 0.000000 5.927862 7.987424 4.985996 2.714919 3.775800 4.078333 4.584753 4.835083 6.353095 4.601547 4.128917 7.095367 5.673096 6.822766 3.645360 4.808369 5.807673 4.583192 2.181939 5.430001 6.472087 6.345003 1.103473 6.923939 6.658429 8.108186 5.858607 7.661718 4.188987 5.190035 6.306431 4.146546 2.549670 3.108198 7.148262 1.797030 0.000000 7.534530 9.396088 6.050585 3.440554 5.405226 4.197122 6.167036 6.062941 7.616616 5.526344 5.676485 8.289081 6.504845 7.830845 4.223682 6.484283 7.366592 6.345146 2.167651 7.119106 8.020526 7.942938 1.105841 8.053474 8.081403 9.355482 6.438561 8.599921 5.240984 6.624592 7.750445 5.934820 2.535262 2.559848 8.684364 1.787795 1.790554 0.000000 0.2787039 0.1278407 0.1098456 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= 260 262 263 263 263 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 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 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= 15576 NPrTT= 78341 LenC2= 13143 LenP2D= 40736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 262 262 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1892.54887478311 -1892.45053587603 0.098338907078 -1892.85271551047 -0.402179634433 -1892.91736608619 -0.064650575727 -1893.02902517109 -0.111659084900 -1893.03483425419 -0.005809083100 -1893.03573118875 -0.000896934554 -1893.03599267979 -0.000261491042 -1893.03602284759 -0.000030167802 -1893.03602570373 -0.000002856138 -1893.03598102245 0.000044681277 -1893.03598191446 -0.000000892010 -1893.03598154975 0.000000364716 -1893.03598225233 -0.000000702581 -1893.03598229017 -0.000000037839 -1893.03598229139 -0.000000001226 -1893.03598229179 -0.000000000402 -1893.03598229185 -0.000000000051 -1893.03598229180 0.000000000041 -1893.03598229 19 1.887206067214e+03 -8.845496262614e+03 2.871755088234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51920974e-01 1.00171912e+00 8.92362313e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014537414 -0.040754679 0.011293508 -0.028216638 0.029959940 -0.017579070 0.019100642 -0.022438056 0.023071864 0.003680188 -0.009121656 0.013775341 -0.005317602 -0.069604459 0.018560484 -0.001760572 0.000991951 -0.070331409 0.001035276 -0.005108956 0.001036563 -0.009910922 -0.001867942 0.005454262 0.003031192 0.000935997 0.010735354 0.003866851 -0.008796351 -0.003027050 -0.003431264 0.073682916 -0.021668279 -0.010533673 0.008416313 0.021622199 0.000935906 0.017232496 -0.011572193 0.003228177 0.004814870 -0.022431543 -0.000874918 0.013435609 0.047143096 0.011978580 0.008548130 -0.000171443 0.005773360 -0.001809967 0.001988936 0.010034093 -0.010094927 0.006089588 0.007785716 -0.001843235 -0.003950028 0.006550208 0.025220152 -0.007517301 0.014737593 -0.014850854 0.008953583 -0.004866968 -0.002453308 -0.000368503 -0.010156162 -0.009484340 0.004999287 -0.005904645 -0.001618045 -0.006601864 0.000805781 0.000078688 -0.003210866 0.000805892 0.005251995 -0.000864809 -0.000276950 -0.004048331 0.000164219 0.000280579 0.004371949 0.000920867 -0.001345144 0.015174020 -0.000556467 0.002018679 -0.001343819 0.001812111 0.001857825 0.003966827 -0.000947237 -0.003685122 0.004828121 -0.002641895 -0.000743088 -0.005816848 -0.003799898 0.000770507 0.000523906 0.002193328 -0.001886754 -0.000212521 -0.000333846 0.001495750 0.000239635 -0.003007641 0.002758610 -0.001188406 0.004049792 0.000916432 -0.005216813 -0.003283038 0.073682916 0.015908474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1893.06708226403 -1893.06714687730 -0.000064613265 -1893.06714531372 0.000001563575 -1893.06724193016 -0.000096616441 -1893.06724205014 -0.000000119975 -1893.06724209359 -0.000000043455 -1893.06724261952 -0.000000525926 -1893.06724265629 -0.000000036776 -1893.06724265699 -0.000000000698 -1893.06724265720 -0.000000000210 -1893.06724265726 -0.000000000057 -1893.06724265714 0.000000000115 -1893.06724266 12 1.885877601587e+03 -8.789410305157e+03 2.844427819602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V -100.718575 -100.713198 -18.815834 -18.767610 -18.767033 -18.765025 -14.069162 -10.039689 -10.028166 -9.998235 -9.990054 -9.989467 -9.986925 -9.963569 -9.946258 -9.945699 -9.942729 -9.940736 -9.938573 -9.937410 -9.931232 -9.929927 -9.898135 -9.197571 -9.192192 -7.023487 -7.018115 -7.009516 -7.009170 -7.004204 -7.003721 -1.014322 -0.984869 -0.940938 -0.934856 -0.893694 -0.834887 -0.801869 -0.797731 -0.763057 -0.730348 -0.714920 -0.702649 -0.692179 -0.687136 -0.628747 -0.616334 -0.585524 -0.577321 -0.573256 -0.538178 -0.521439 -0.515085 -0.493244 -0.484866 -0.470782 -0.466396 -0.449092 -0.446795 -0.433374 -0.424127 -0.414701 -0.409746 -0.405944 -0.403601 -0.400559 -0.395489 -0.386507 -0.375245 -0.368226 -0.366346 -0.363623 -0.353161 -0.349594 -0.342840 -0.340451 -0.332601 -0.324020 -0.315557 -0.311728 -0.307992 -0.291373 -0.285841 -0.277037 -0.268111 -0.264998 -0.248971 -0.241163 -0.235287 -0.230719 -0.223860 -0.217277 -0.124007 -0.077364 -0.065337 -0.046753 -0.036339 -0.026161 -0.005217 0.018189 0.039416 0.045045 0.067222 0.073111 0.077198 0.089912 0.098002 0.100499 0.105730 0.110242 0.121224 0.130184 0.134688 0.138435 0.141348 0.143957 0.147431 0.153204 0.159353 0.166808 0.175073 0.179703 0.184160 0.191143 0.194745 0.201468 0.212950 0.218387 0.229655 0.234348 0.240493 0.243615 0.257155 0.257798 0.266443 0.267678 0.273719 0.277967 0.286888 0.293874 0.299638 0.304705 0.311639 0.315004 0.320869 0.323187 0.324145 0.327976 0.337775 0.345455 0.348482 0.352368 0.358511 0.363929 0.372657 0.378589 0.385204 0.391490 0.392641 0.396153 0.403545 0.408418 0.419340 0.427122 0.432732 0.447356 0.453088 0.459585 0.474077 0.480727 0.486863 0.489710 0.497581 0.506200 0.509859 0.525217 0.534097 0.547675 0.565318 0.579676 0.583629 0.597306 0.606011 0.612890 0.624150 0.631098 0.645664 0.654747 0.665723 0.675503 0.691435 0.699397 0.709574 0.718248 0.727574 0.731504 0.756881 0.782706 0.796162 0.800424 0.820165 0.830645 0.846469 0.863234 0.867165 0.872128 0.875904 0.886044 0.899305 0.922281 0.934490 0.939946 0.956174 0.965793 0.970580 0.981644 0.998222 1.007494 1.010602 1.027111 1.037241 1.069867 1.074707 1.083308 1.092255 1.106089 1.116519 1.133137 1.157125 1.160787 1.190399 1.215316 1.222367 1.252429 1.262307 1.315848 1.328753 1.352238 1.419903 1.430491 1.485729 1.669337 1.726919 1.763435 1.814380 5.856769 5.868853 5.886423 5.894444 5.903156 5.908004 8.762972 8.849043 22.243168 22.309280 22.458195 22.485397 22.489761 22.499939 22.529105 22.560675 22.603910 22.610612 22.630641 22.632431 22.661092 22.672659 22.730646 22.751020 31.494961 41.505658 41.544525 41.554236 41.577869 217.657702 217.760560 137.016874 137.016864 29.115704 29.116812 29.117021 29.116762 22.043990 15.955956 15.956008 15.959053 15.956476 15.957004 15.956166 15.959661 15.952964 15.956384 15.954434 15.953639 15.953968 15.955567 15.955576 15.953314 15.956744 21.398119 21.398133 20.478912 20.478890 20.497684 20.497698 20.497608 20.497807 2.469161 2.421679 2.628347 2.725686 2.094056 1.899914 2.559192 1.586546 2.374052 1.610858 1.863324 1.597647 1.780316 2.059037 1.677383 1.604459 1.683810 1.717681 1.524129 1.788026 1.562408 1.436900 1.427513 1.401096 1.558087 1.582375 1.436005 1.476476 1.332053 1.445164 1.824171 1.613786 1.761823 1.508869 1.667213 1.567452 1.259344 1.709840 1.405802 1.681248 1.393360 1.367800 1.817118 1.458450 1.514732 1.576544 1.763686 1.568676 1.430999 1.662315 2.192348 2.405795 2.422208 2.161731 2.323121 1.969897 2.441401 1.764200 2.253803 1.753992 1.791909 1.604334 1.808092 1.588093 2.728768 1.943350 2.031485 2.662675 1.903097 2.091831 1.540391 1.922479 1.770576 1.423677 1.371210 1.176088 1.471925 1.428742 1.350857 1.787198 1.465716 1.515040 1.727211 1.403219 1.564247 1.262388 1.428358 1.185706 1.290280 1.568894 1.535913 1.746422 1.714884 1.513215 1.780074 1.475941 1.848540 1.468065 1.646766 1.482256 1.294026 1.449159 1.361560 1.561512 1.293598 1.532396 1.481591 1.840428 1.863935 1.907708 1.650166 2.067597 1.447171 1.550496 1.807963 1.598735 1.658722 2.034607 1.920430 1.640066 1.760283 1.658606 1.914370 1.908853 1.801248 2.002047 2.289203 1.800071 1.942767 2.175576 2.316840 2.207022 2.155440 2.439728 2.110640 1.783405 2.097513 1.766457 1.862257 2.114759 2.245328 2.702492 2.240106 2.373894 2.548058 2.537522 2.571633 2.174168 2.099121 2.413145 2.624686 2.397948 2.645799 2.759725 3.029168 2.542018 2.664475 2.754550 2.488732 3.172100 2.653276 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74384 1.22401 0.97474 1.01010 1.09031 0.92976 1.80031 1.78876 1.79834 0.22742 0.22854 0.22792 0.89316 0.74380 0.86430 0.90775 0.70264 0.88937 0.74384 1.22401 0.97470 1.01021 1.08974 0.93012 1.79615 1.79641 1.79487 0.22777 0.22791 0.22820 0.83995 0.84147 0.81999 0.83359 0.84620 0.82405 1.13235 0.85938 0.94430 0.93281 1.19329 1.04219 1.20556 0.43653 0.26029 0.44411 1.13239 0.85930 0.94611 0.90788 1.24612 0.98071 1.19011 0.46735 0.17380 0.40517 1.13252 0.85916 0.97431 0.86377 1.29255 1.03415 1.05048 0.43132 0.26202 0.32967 1.13253 0.85916 0.97468 0.86072 1.03496 1.29569 1.04566 0.35747 0.44452 0.24449 1.15912 0.83109 0.82109 0.75693 0.97993 1.05018 1.09662 0.13304 0.27981 0.34132 1.17442 0.81377 0.72789 0.62303 0.81436 0.86792 0.83705 0.03205 0.06502 0.01697 1.17424 0.81413 0.72431 0.67265 0.94870 0.83858 0.89967 0.26575 0.05244 0.15539 1.17437 0.81383 0.75145 0.41551 0.81058 0.90138 0.87733 0.21535 -0.05677 -0.20546 1.17456 0.81393 0.78638 0.29360 0.87989 0.82401 0.76813 0.10836 0.08564 0.14605 1.17448 0.81412 0.75736 0.54219 0.73554 0.90948 0.91726 0.20110 0.13489 0.00927 1.17443 0.81398 0.75399 0.61844 0.74878 0.90178 0.94458 0.19134 0.06684 0.17009 1.17439 0.81416 0.75064 0.53995 0.78213 0.90583 0.92827 0.22806 0.10212 0.01383 1.17460 0.81379 0.80098 0.26121 0.76563 0.85252 0.83319 0.16305 0.10627 0.08896 1.17439 0.81410 0.76789 0.29312 0.81639 0.89517 0.85902 -0.08881 -0.10851 0.02657 1.17428 0.81409 0.74322 0.55615 0.89375 0.89734 0.85465 0.10920 0.22031 0.20542 1.17430 0.81404 0.74847 0.55106 0.90703 0.87553 0.85894 0.00456 0.16116 0.21556 1.17445 0.81418 0.75177 0.60758 0.93038 0.70483 0.93528 0.11944 0.05938 0.15290 1.17450 0.81392 0.74905 0.67087 0.92175 0.78100 0.82924 -0.04861 0.04367 0.12950 1.17450 0.81398 0.75211 0.62678 0.88097 0.85096 0.80274 -0.04677 0.04207 0.12803 1.17433 0.81408 0.74946 0.53018 0.94199 0.85803 0.83337 0.18280 0.05993 0.12685 1.17423 0.81439 0.72762 0.67720 0.88427 0.91605 0.91903 0.14893 0.19894 0.20261 0.49790 0.21444 0.50880 0.24399 0.51301 0.25074 0.50805 0.21264 0.51345 0.24555 0.46877 0.14328 0.48972 0.17499 0.51011 0.23078 0.49935 0.16521 0.51568 0.26003 0.50970 0.24939 0.50645 0.20843 0.50851 0.24685 0.50765 0.25469 0.50669 0.27305 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045081 -0.049191 -0.450808 -0.308941 -0.229952 -0.249862 -0.449136 0.027514 -0.545878 0.302436 0.119445 -0.195690 -0.384260 -0.239389 0.139815 0.550671 -0.468400 -0.310658 -0.250200 -0.064882 -0.025362 -0.271016 -0.663269 0.287661 0.247211 0.236246 0.279309 0.241000 0.387950 0.335292 0.259115 0.335440 0.224289 0.240904 0.285125 0.244641 0.237655 0.220256 0.00000 2.18520208e-01 9.71933436e-01 -3.85641668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5554 2.4704 -0.9802 2.7152 -162.7213 -128.5699 -158.5987 -3.9203 1.3117 5.3138 -12.7580 21.3934 -8.6354 -3.9203 1.3117 5.3138 150.7527 52.5634 -45.6873 119.1224 -19.5019 -6.1917 43.9329 32.4242 -23.3513 -8.7866 -8510.0464 -2973.3125 -1676.7753 -242.4881 62.2921 -305.2152 147.6032 31.9241 110.7913 -1886.1857 -1813.4377 -750.6351 57.3991 -2.2634 -52.8946 0 -1893.0672427 4.684E-9 2.733E-5 -9.4852373,15.9054654,-6.420228,-2.9146701,0.9752175,3.95065 C01 [X(C16H15Cl2N1O4)] 0.2185202 0.9719334 -0.3856417 @ 0.000002323 -0.000000304 0.000012156 -0.000006885 0.000001257 0.000000722 0.000013218 0.000047664 0.000070187 0.000013971 0.000040554 -0.000032066 -0.000049794 -0.000085930 0.000052865 0.000002445 -0.000025970 -0.000048110 0.000015357 0.000001484 0.000039934 -0.000047135 -0.000008877 0.000022667 -0.000018948 -0.000018764 -0.000005519 0.000013999 -0.000020992 -0.000031221 0.000042712 0.000093098 -0.000104003 0.000003015 0.000002334 -0.000000483 0.000004492 0.000065927 0.000008416 -0.000001386 -0.000044293 -0.000011390 -0.000045434 -0.000029099 0.000077674 -0.000012974 0.000004949 -0.000012185 0.000001744 0.000002064 -0.000000375 0.000016761 0.000008696 0.000014285 0.000030402 0.000003633 0.000007182 -0.000003360 -0.000000931 0.000001896 0.000005365 -0.000003443 0.000005698 -0.000002108 -0.000004863 0.000008095 -0.000036871 -0.000035712 -0.000064383 0.000015524 -0.000004484 -0.000004650 0.000006875 0.000000861 -0.000010895 -0.000010666 -0.000003722 -0.000010281 -0.000003834 -0.000015125 -0.000013359 0.000013456 0.000005228 -0.000004826 0.000024315 0.000018893 -0.000034926 0.000001838 -0.000003379 0.000002756 -0.000002469 -0.000002727 0.000000190 0.000007641 -0.000001142 0.000006663 0.000003115 -0.000018439 -0.000018745 -0.000004401 0.000014765 0.000013780 0.000001205 -0.000001225 0.000005851 0.000009352 -0.000001455 0.000014651 0.000006426 0.000011786 0.000014419 -0.000009283 0.000007680 0.000027331 341.0814999999998 AuxInfo=1/0/N:23,19,14,12,13,9,22,17,18,21,20,16,10,15,11,8,2,1,7,6,5,3,4/E:(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:38ClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s5s7s8;s9;s10;s12s13;s4s6s10;s7;s16;s16;s4;s1s18;s2s17;s20s21;s19;s9;s9;s12;s13;s14;s3;s7;s17;s18;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000217295 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H15Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.0814999999998 0 1 AuxInfo=1/0/N:23,19,14,12,13,9,22,17,18,21,20,16,10,15,11,8,2,1,7,6,5,3,4/E:(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:38ClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s5s7s8;s9;s10;s12s13;s4s6s10;s7;s16;s16;s4;s1s18;s2s17;s20s21;s19;s9;s9;s12;s13;s14;s3;s7;s17;s18;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26488.inp" -scrdir="/scratch/" chk=000217295-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 000217295 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000201 0.000060 0.113701 0.027807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.753344e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.0376380915 276 636 276 92 92 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 0 341.0814999999998 AuxInfo=1/0/N:23,19,14,12,13,9,22,17,18,21,20,16,10,15,11,8,2,1,7,6,5,3,4/E:(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:38ClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s5s7s8;s9;s10;s12s13;s4s6s10;s7;s16;s16;s4;s1s18;s2s17;s20s21;s19;s9;s9;s12;s13;s14;s3;s7;s17;s18;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552265 0.000000 7.793966 8.906975 0.000000 7.398721 8.534448 2.741995 0.000000 5.083186 7.094808 2.717538 3.170220 0.000000 8.871771 8.663120 4.234514 2.336620 5.064845 0.000000 5.267195 5.199626 3.711567 3.903293 2.351656 4.766168 0.000000 7.222114 7.598109 1.455045 2.791687 2.481405 3.814440 2.483825 0.000000 7.908894 7.725980 2.376576 4.326718 3.519642 5.007453 3.053616 1.562330 0.000000 7.880493 7.624579 2.483451 2.390860 3.522555 2.444860 2.979683 1.541863 2.580264 0.000000 5.648077 6.542714 2.459782 3.023241 1.261236 4.424963 1.392631 1.574156 2.578265 2.542799 0.000000 8.534399 7.295456 3.702604 5.125319 4.655169 5.166041 3.416521 2.615042 1.511087 2.894467 3.504377 0.000000 8.623298 7.431946 3.637806 3.648277 4.656970 2.868023 3.483088 2.548198 2.898615 1.374625 3.509565 2.455776 0.000000 8.868756 7.172761 4.160801 4.872170 5.114334 4.330987 3.625981 2.969470 2.516127 2.487089 3.881020 1.369364 1.463049 0.000000 8.037012 8.220175 3.048676 1.401571 3.876087 1.256467 3.799390 2.634375 3.964411 1.490556 3.252808 4.381676 2.452199 3.827795 0.000000 4.095792 4.106059 4.984109 4.883931 2.994257 5.773254 1.419482 3.867989 4.376457 4.307067 2.532288 4.638427 4.732718 4.820750 4.917320 0.000000 4.617021 2.780104 6.136594 5.943492 4.392894 6.390686 2.425221 4.864709 5.143437 5.051652 3.763540 5.000047 5.119203 5.011654 5.724406 1.422342 0.000000 2.776147 4.637019 5.418950 5.221154 2.901937 6.513595 2.491795 4.600713 5.262894 5.220291 3.052785 5.803863 5.888055 6.096814 5.604763 1.421523 2.465929 0.000000 7.800299 9.326534 4.079887 1.497331 4.220755 2.777008 5.120151 4.283642 5.822247 3.779803 4.327993 6.594847 4.907693 6.233868 2.470408 5.872969 6.901259 5.999128 0.000000 1.820170 4.078458 6.822482 6.479780 4.262002 7.660297 3.745843 5.985796 6.574631 6.525561 4.451239 6.991695 7.090888 7.242496 6.851900 2.422295 2.796850 1.404908 7.108680 0.000000 4.072729 1.820930 7.391724 7.061185 5.363911 7.561729 3.709399 6.188426 6.485176 6.398486 4.956034 6.363124 6.488579 6.386450 6.950183 2.433000 1.403083 2.816105 7.866177 2.394719 0.000000 2.777160 2.784830 7.733731 7.337957 5.360038 8.170192 4.272218 6.708777 7.147087 7.078139 5.282586 7.281824 7.398885 7.418555 7.486076 2.853997 2.468646 2.480781 7.999608 1.408988 1.408450 0.000000 6.988658 8.576250 5.109481 2.486091 4.456237 3.394717 5.095099 5.003312 6.547936 4.474316 4.617034 7.198802 5.473124 6.764947 3.249220 5.501721 6.409789 5.486609 1.530359 6.378395 7.169004 7.193007 0.000000 8.811716 8.832968 2.304366 4.643108 4.160634 5.326782 4.104060 2.145023 1.110822 3.067877 3.413150 2.137653 3.408488 3.085224 4.323056 5.438723 6.251415 6.234662 6.096503 7.572756 7.588547 8.212775 7.032057 0.000000 7.382274 7.489927 2.841542 4.934184 3.336993 5.904568 3.017510 2.192515 1.105292 3.477772 2.599715 2.169877 3.871139 3.362830 4.788615 4.135106 4.949483 4.875468 6.401043 6.130020 6.190604 6.742504 7.018357 1.761324 0.000000 9.010108 7.456771 4.579837 6.199967 5.435483 6.237921 4.131473 3.593501 2.239549 3.991387 4.341104 1.096951 3.460063 2.147474 5.478251 5.191465 5.394064 6.358597 7.677244 7.453546 6.677254 7.641717 8.259989 2.673163 2.508751 0.000000 9.235508 7.747533 4.506343 3.975103 5.494640 2.500175 4.285340 3.533617 3.988108 2.123205 4.400081 3.434887 1.096689 2.219814 2.605498 5.404816 5.648820 6.564771 4.997512 7.690990 6.951742 7.908970 5.486342 4.422331 4.967392 4.350734 0.000000 9.565708 7.220769 5.246261 5.812376 6.132571 4.945271 4.432650 4.060266 3.517720 3.452489 4.881150 2.148429 2.210018 1.095017 4.658901 5.471540 5.398128 6.825923 7.102695 7.862776 6.701727 7.861809 7.555776 4.022291 4.275434 2.492102 2.534048 0.000000 7.362746 8.963900 0.995550 2.167407 2.350356 4.106640 3.813334 1.994646 3.229218 2.804063 2.468083 4.519492 4.121987 4.851942 2.918639 4.941051 6.193084 5.168360 3.341271 6.546834 7.362497 7.561314 4.357219 3.288931 3.581685 5.439645 4.879392 5.935555 0.000000 6.139896 5.147272 3.937057 4.190770 3.222348 4.566763 1.025762 2.522666 2.797222 2.689612 2.058209 2.716057 2.791830 2.741315 3.731762 2.081174 2.537271 3.379472 5.475148 4.503457 3.935369 4.778576 5.531454 3.881451 2.977480 3.430649 3.583053 3.454576 4.226019 0.000000 5.711655 2.899383 6.217278 6.095508 4.913697 6.186771 2.652775 4.830438 4.931729 4.822584 4.042844 4.478283 4.602310 4.336390 5.625196 2.195823 1.094753 3.462890 7.136697 3.891501 2.170825 3.452340 6.755549 6.033214 4.878556 4.810030 5.063228 4.551497 6.408085 2.315261 0.000000 2.921842 5.727415 4.881047 4.771793 2.189808 6.401214 2.745381 4.333553 5.135692 5.118681 2.769176 5.940151 6.003189 6.325426 5.397249 2.183309 3.453803 1.090403 5.498550 2.186558 3.906506 3.468827 5.112079 5.988165 4.729772 6.561486 6.732094 7.175089 4.507375 3.754385 4.366096 0.000000 7.903485 10.008157 4.091881 2.057080 4.259464 3.751487 5.618302 4.619063 6.132254 4.426237 4.632234 7.099258 5.667603 6.913163 3.285028 6.355253 7.512524 6.297881 1.101597 7.415373 8.445058 8.444202 2.196882 6.294359 6.612087 8.152751 5.879394 7.852412 3.218878 6.090905 7.840586 5.627961 0.000000 8.832263 9.976102 4.595355 2.119788 5.171537 2.426687 5.849338 4.806431 6.269378 4.027721 5.116244 6.905382 4.977174 6.387582 2.578204 6.687740 7.611062 6.952125 1.103710 8.061679 8.622628 8.865451 2.193539 6.447503 6.984247 7.999732 4.865511 7.171442 3.995597 6.047825 7.721389 6.521238 1.810644 0.000000 2.921265 2.932565 8.802431 8.343260 6.370416 9.156412 5.363844 7.797757 8.222253 8.153291 6.358293 8.330694 8.451850 8.457091 8.516455 3.945703 3.459449 3.469038 8.919804 2.190728 2.189589 1.091711 8.014748 9.286861 7.785935 8.645913 8.923280 8.850530 8.602005 5.850426 4.353901 4.370837 9.349194 9.789696 0.000000 7.158853 8.020986 5.443456 2.798106 4.826358 2.955459 4.937557 5.069423 6.542941 4.281338 4.724934 6.967158 5.050887 6.358963 3.077982 5.311628 6.011536 5.506490 2.183036 6.339785 6.774066 6.958152 1.103054 7.112801 7.084983 8.020641 4.906629 7.033242 4.840644 5.216561 6.238636 5.344994 3.111185 2.517401 7.773973 0.000000 5.927862 7.987425 4.985996 2.714919 3.775800 4.078333 4.584753 4.835083 6.353094 4.601547 4.128917 7.095367 5.673097 6.822766 3.645360 4.808370 5.807674 4.583192 2.181938 5.430002 6.472087 6.345003 1.103473 6.923940 6.658429 8.108186 5.858607 7.661718 4.188987 5.190035 6.306432 4.146546 2.549670 3.108199 7.148262 1.797030 0.000000 7.534530 9.396089 6.050585 3.440554 5.405227 4.197122 6.167037 6.062942 7.616616 5.526344 5.676485 8.289082 6.504845 7.830845 4.223682 6.484283 7.366593 6.345147 2.167651 7.119107 8.020526 7.942939 1.105842 8.053475 8.081403 9.355483 6.438562 8.599922 5.240985 6.624592 7.750446 5.934821 2.535263 2.559849 8.684364 1.787795 1.790555 0.000000 C16H15Cl2NO4 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 0 341.0814999999998 AuxInfo=1/0/N:23,19,14,12,13,9,22,17,18,21,20,16,10,15,11,8,2,1,7,6,5,3,4/E:(8,9)(10,11)(17,18)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:38ClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s5s7s8;s9;s10;s12s13;s4s6s10;s7;s16;s16;s4;s1s18;s2s17;s20s21;s19;s9;s9;s12;s13;s14;s3;s7;s17;s18;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2787039 0.1278407 0.1098456 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= 15576 NPrTT= 78341 LenC2= 13143 LenP2D= 40736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 262 262 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1892.59487992003 -1892.35680835201 0.238071568015 -1892.84346951686 -0.486661164844 -1892.90105637448 -0.057586857626 -1893.05275459782 -0.151698223339 -1893.06405383231 -0.011299234491 -1893.06633857016 -0.002284737854 -1893.06688665923 -0.000548089070 -1893.06696380726 -0.000077148029 -1893.06697139413 -0.000007586868 -1893.06725412682 -0.000282732685 -1893.06725429630 -0.000000169482 -1893.06725437094 -0.000000074638 -1893.06725468539 -0.000000314453 -1893.06725473431 -0.000000048923 -1893.06725473722 -0.000000002904 -1893.06725473762 -0.000000000404 -1893.06725473766 -0.000000000045 -1893.06725473765 0.000000000018 -1893.06725474 19 1.885877576763e+03 -8.789410407616e+03 2.844427938024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270888. 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= 38226 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= 1.69D-14 1.00D-09 XBig12= 5.96D+02 1.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.90D+02 2.58D+00. 114 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 7.61D-01 1.20D-01. 114 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 7.87D-04 3.45D-03. 96 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.92D-07 4.28D-05. 15 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.48D-11 4.51D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.74D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.538 -3.165 250.332 -10.179 -18.112 170.151 381.925 9.635 504.684 -15.275 -72.119 346.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4271.700S Wed Dec 6 20:03:50 2017 -100.71857 -100.71320 -18.81584 -18.76762 -18.76704 -18.76502 -14.06916 -10.03969 -10.02817 -9.99824 -9.99005 -9.98947 -9.98693 -9.96356 -9.94625 -9.94570 -9.94273 -9.94074 -9.93858 -9.93741 -9.93123 -9.92993 -9.89813 -9.19756 -9.19219 -7.02348 -7.01812 -7.00951 -7.00916 -7.00420 -7.00372 -1.01432 -0.98487 -0.94094 -0.93486 -0.89370 -0.83489 -0.80187 -0.79773 -0.76306 -0.73034 -0.71492 -0.70265 -0.69218 -0.68714 -0.62875 -0.61633 -0.58552 -0.57732 -0.57325 -0.53818 -0.52144 -0.51509 -0.49325 -0.48487 -0.47078 -0.46640 -0.44909 -0.44680 -0.43337 -0.42412 -0.41470 -0.40975 -0.40594 -0.40360 -0.40056 -0.39549 -0.38650 -0.37525 -0.36823 -0.36635 -0.36362 -0.35316 -0.34959 -0.34284 -0.34045 -0.33260 -0.32402 -0.31556 -0.31173 -0.30799 -0.29137 -0.28584 -0.27703 -0.26811 -0.26500 -0.24897 -0.24117 -0.23529 -0.23072 -0.22386 -0.21727 -0.12400 -0.07736 -0.06534 -0.04676 -0.03634 -0.02616 -0.00522 0.01819 0.03942 0.04505 0.06721 0.07311 0.07720 0.08991 0.09801 0.10051 0.10573 0.11025 0.12122 0.13020 0.13468 0.13845 0.14130 0.14394 0.14742 0.15321 0.15935 0.16680 0.17507 0.17970 0.18416 0.19114 0.19476 0.20146 0.21295 0.21839 0.22961 0.23436 0.24048 0.24363 0.25712 0.25781 0.26645 0.26765 0.27372 0.27795 0.28689 0.29387 0.29963 0.30471 0.31163 0.31501 0.32089 0.32318 0.32414 0.32797 0.33779 0.34545 0.34847 0.35236 0.35852 0.36389 0.37265 0.37860 0.38519 0.39148 0.39263 0.39615 0.40355 0.40844 0.41933 0.42715 0.43273 0.44737 0.45312 0.45957 0.47404 0.48069 0.48689 0.48970 0.49757 0.50616 0.50985 0.52520 0.53407 0.54766 0.56530 0.57964 0.58363 0.59734 0.60601 0.61292 0.62417 0.63111 0.64564 0.65476 0.66575 0.67555 0.69146 0.69942 0.70957 0.71824 0.72761 0.73149 0.75686 0.78269 0.79618 0.80045 0.82008 0.83066 0.84644 0.86324 0.86715 0.87213 0.87590 0.88604 0.89927 0.92223 0.93447 0.93994 0.95618 0.96579 0.97059 0.98166 0.99823 1.00748 1.01058 1.02709 1.03723 1.06985 1.07471 1.08331 1.09225 1.10609 1.11649 1.13313 1.15713 1.16078 1.19040 1.21530 1.22233 1.25241 1.26233 1.31585 1.32873 1.35225 1.41989 1.43048 1.48573 1.66934 1.72688 1.76341 1.81437 5.85679 5.86886 5.88647 5.89447 5.90317 5.90803 8.76299 8.84905 22.24317 22.30928 22.45820 22.48541 22.48976 22.49994 22.52910 22.56067 22.60391 22.61062 22.63064 22.63243 22.66109 22.67266 22.73065 22.75102 31.49496 41.50565 41.54452 41.55423 41.57787 217.65771 217.76056 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045116 -0.049220 -0.450773 -0.308966 -0.229826 -0.249873 -0.449124 0.027067 -0.545681 0.302657 0.119352 -0.195800 -0.384120 -0.239343 0.139778 0.550594 -0.468288 -0.310870 -0.250045 -0.064781 -0.025293 -0.271007 -0.663330 0.287639 0.247170 0.236287 0.279256 0.240986 0.387988 0.335278 0.259048 0.335546 0.224251 0.240872 0.285118 0.244645 0.237672 0.220253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O O O N C C C C C C C C C C C C C C C C -0.045116 -0.049220 -0.062785 -0.308966 -0.229826 -0.249873 -0.113846 0.027067 -0.010872 0.302657 0.119352 0.040487 -0.104865 0.001643 0.139778 0.550594 -0.209240 0.024676 0.215078 -0.064781 -0.025293 0.014110 0.039240 0.00000 2.76023423e-01 -1.00248347e+00 2.45446821e-01 2.37537618e+02 -3.16510207e+00 2.50332005e+02 -1.01794987e+01 -1.81121262e+01 1.70150944e+02 -4.7192 0.0014 0.0016 0.0020 2.9865 5.3245 9.5160 19.9564 28.3563 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 9.3038 19.8384 28.3243 43.0980 55.6949 66.7612 73.7870 94.4156 111.7258 134.1823 145.1859 166.0060 176.9757 184.0861 202.9534 222.1803 239.9423 254.5518 264.7335 288.1163 302.1278 332.6599 347.0976 372.3100 377.8326 401.5213 414.7427 431.3570 446.9250 462.2729 492.5606 515.9602 550.9103 564.4908 569.9341 607.6609 648.7369 658.2832 673.8264 700.6255 723.1157 738.4333 751.3721 767.1178 812.9725 822.8811 837.3267 848.1875 861.1257 882.7300 901.2026 917.9090 934.8202 953.2836 976.6647 984.2077 996.8973 1010.6681 1017.5376 1036.1074 1049.6096 1094.2672 1096.8308 1105.5424 1111.6289 1155.5420 1157.9517 1176.3477 1221.6408 1234.4282 1253.3524 1267.2512 1279.2167 1313.2917 1339.0163 1348.1353 1365.0692 1373.4633 1392.7842 1393.1724 1408.2461 1439.0672 1447.7952 1456.7865 1465.3570 1484.6270 1513.2092 1580.6883 1581.2748 1604.5522 1611.6521 1628.4804 1639.1054 2968.9859 2993.5349 3033.6834 3041.3364 3089.5299 3094.6856 3120.9841 3128.4996 3137.6790 3153.3331 3162.6324 3193.2762 3201.7067 3482.7378 3510.3415 7.5870 5.4851 3.6997 5.2622 4.6735 6.2904 5.2447 7.6744 6.1254 3.2572 6.0702 5.6418 4.7601 3.7991 4.7229 1.4785 2.8798 4.5025 4.9788 2.8242 2.5709 3.9755 5.6905 3.4231 10.9649 4.2238 6.6429 4.2239 4.4021 4.4374 5.0372 5.2261 4.3040 3.9601 4.7450 6.4688 2.4533 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