Gaussian 09 GINC-KIMIK2030 CBGUSER 000288013 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.69310319999977 0 1 AuxInfo=1/0/N:7,8,18,9,14,10,19,17,21,13,20,11,12,22,15,16,1,3,6,4,5,2/E:(20,21)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39ClSFO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9;s10;s11;s11;s2s13;s1s12;s12;s14;s15s18;s16;s17;s6s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13092.inp" -scrdir="/scratch/" chk=000288013.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 000288013 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 35 32 19 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 1 1 34.9688527 31.9720718 18.9984033 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 1.0078250 1.0078250 3 0 1 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 16 3 4 5 15 22 38 39 8 9 23 24 10 25 26 11 27 28 12 29 30 13 14 16 17 15 31 18 32 19 20 21 33 19 34 35 22 36 22 37 1.732 1.5838 1.4316 1.4319 1.72 1.4109 1.0088 1.0091 1.5329 1.5374 1.1072 1.1084 1.5374 1.1089 1.1069 1.503 1.1094 1.1103 1.5009 1.1091 1.1112 1.4032 1.4047 1.4011 1.4064 1.3979 1.0964 1.3978 1.0913 1.3987 1.392 1.3912 1.0911 1.3976 1.09 1.0956 1.411 1.0876 1.4142 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 22 22 38 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 16 11 11 15 11 11 18 2 2 13 1 1 12 12 12 21 14 14 19 15 15 18 16 16 22 17 17 22 6 6 20 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 15 5 15 15 38 39 39 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 14 14 16 17 17 15 31 31 18 32 32 13 19 19 12 20 20 21 33 33 19 34 34 18 35 35 22 36 36 22 37 37 20 21 21 103.349 103.3258 101.8407 122.8249 111.3625 111.2027 116.9567 116.9698 112.7507 111.2313 110.1993 109.9897 109.8264 109.6827 105.7667 111.2838 110.1275 110.3677 109.4485 109.6766 105.7867 110.8919 109.9701 109.7882 110.5467 110.5594 104.9241 111.0981 109.9619 110.0494 110.3317 110.3409 104.8851 120.2969 120.4841 119.2164 122.0885 120.587 117.3241 120.0855 119.7018 120.2105 120.4997 119.7766 119.7236 119.7434 119.7665 120.4892 119.4613 117.4874 123.0507 121.5191 119.1915 119.2893 120.0731 119.9998 119.9271 119.6348 120.4175 119.9461 118.4921 120.5429 120.9571 119.8285 119.9756 120.188 119.9787 120.1305 119.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 4 4 5 5 38 38 39 39 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 27 27 28 28 8 8 29 29 30 30 9 9 14 14 9 9 13 13 10 10 17 17 10 10 16 16 11 11 31 31 11 11 32 32 2 2 13 13 1 1 12 12 12 12 33 33 14 14 34 34 16 16 36 36 17 17 37 37 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 15 15 15 15 15 15 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 13 19 13 19 13 19 20 21 20 21 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 14 13 14 13 14 16 17 16 17 16 17 15 31 15 31 18 32 18 32 1 20 1 20 21 33 21 33 2 19 2 19 19 34 19 34 18 35 18 35 22 36 22 36 22 37 22 37 15 35 15 35 6 21 6 21 6 20 6 20 -89.9545 90.374 19.6368 -160.0347 160.5381 -19.1334 160.1986 -23.6221 21.9881 -161.8326 -179.2156 -57.6589 58.7733 58.735 -179.7083 -63.2761 -57.4918 64.065 -179.5028 -178.5617 -55.9865 58.9714 -56.2963 66.2789 -178.7632 59.5359 -177.8889 -62.931 -178.2763 -55.8399 59.2151 59.7721 -177.7914 -62.7364 -55.8656 66.5709 -178.3741 -88.7052 90.6974 149.0548 -31.5425 33.3125 -147.2849 -81.0385 98.7213 156.7394 -23.5008 41.3012 -138.939 179.7918 0.3277 0.3816 -179.0824 -179.5352 0.3106 -0.1261 179.7197 0.2709 179.9827 -179.4963 0.2154 -179.9239 0.0311 -0.153 179.802 179.8983 -0.4327 -0.6404 179.0286 -0.0823 179.8694 -179.9282 0.0236 179.8906 0.3574 0.2217 -179.3115 179.9409 -1.0741 0.2239 179.2089 -0.3463 -179.3272 179.6987 0.7179 0.0358 179.5712 -179.916 -0.3806 175.4668 -0.7259 -3.5139 -179.7066 -175.3943 0.7925 3.5843 179.7712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 11523 LenP2D= 35338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.27D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00272 0.00279 0.00324 0.00727 0.00788 0.01324 0.01507 0.01549 0.01553 0.01842 0.01864 0.01951 0.02034 0.02049 0.02065 0.02072 0.02085 0.02097 0.02110 0.02114 0.02115 0.02122 0.02137 0.02194 0.02790 0.03504 0.03528 0.04106 0.04153 0.04795 0.04815 0.05445 0.05470 0.08251 0.08285 0.09309 0.09436 0.10296 0.12151 0.12153 0.12825 0.12975 0.13900 0.15824 0.15976 0.15997 0.15999 0.16000 0.16000 0.16001 0.16014 0.16046 0.18725 0.21281 0.21894 0.21923 0.22009 0.22250 0.22436 0.23125 0.23548 0.24009 0.24708 0.24886 0.24969 0.25000 0.25003 0.25050 0.25165 0.25223 0.26616 0.27132 0.28777 0.28915 0.29709 0.32104 0.32229 0.32497 0.32566 0.32664 0.32701 0.32765 0.32794 0.32907 0.33055 0.33677 0.34088 0.34194 0.34670 0.34730 0.34824 0.35169 0.35360 0.40967 0.41361 0.41489 0.41795 0.44179 0.44655 0.44952 0.45200 0.45802 0.45844 0.46134 0.46167 0.46656 0.46726 0.49216 0.61403 1.04567 RFO step: Lambda=-3.38376575D-08. 1 2 3 0.00249651 0.00000244 0.00000000 0.00000129 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.47704 3.51575 3.03644 3.03640 3.54139 2.63652 1.91878 1.91891 2.91683 2.93918 2.09596 2.09532 2.93639 2.09262 2.09544 2.87012 2.09189 2.09208 2.86955 2.09277 2.09191 2.68175 2.68413 2.67308 2.68603 2.64885 2.07029 2.67118 2.07171 2.65266 2.65302 2.65870 2.07310 2.67011 2.06848 2.06731 2.69196 2.06868 2.69332 2.07190 1.84427 1.84564 1.70600 2.13360 1.93957 1.93804 2.10711 2.11223 2.06381 1.96073 1.91870 1.91093 1.90760 1.90570 1.85725 1.95950 1.91285 1.91896 1.90187 1.90564 1.86239 1.96301 1.90002 1.89412 1.91686 1.92147 1.86559 1.97323 1.90161 1.89181 1.90614 1.92021 1.86782 2.09974 2.11905 2.06393 2.15742 2.11658 2.00897 2.06120 2.11291 2.10906 2.12661 2.07372 2.08285 2.05136 2.04940 2.18241 2.08171 2.03380 2.16766 2.14450 2.06106 2.07761 2.10132 2.09799 2.08386 2.03088 2.11960 2.13268 2.08187 2.09658 2.10473 2.09875 2.09430 2.09011 2.10473 2.11384 2.06462 -1.56528 1.58165 0.35752 -2.77874 2.79402 -0.34223 -3.13652 0.00175 -0.00471 3.13355 -3.12597 -1.00987 1.03203 1.02886 -3.13821 -1.09632 -1.00553 1.11058 -3.13071 3.13889 -1.01581 1.00869 -1.00965 1.11884 -3.13985 1.01546 -3.13924 -1.11474 3.11619 -1.04424 0.98250 0.99380 3.11655 -1.13989 -1.03423 1.08853 3.11527 -1.45926 1.64873 2.70501 -0.47018 0.65536 -2.51983 -1.40839 1.70962 2.75458 -0.41058 0.70933 -2.45583 3.10396 -0.03138 -0.00508 -3.14042 -3.10265 0.04065 0.00601 -3.13387 -0.02869 3.11992 3.13515 0.00058 -3.11820 0.02827 0.00171 -3.13500 -3.13229 0.00352 0.00306 3.13887 -0.00503 -3.14052 3.13484 -0.00064 3.13341 -0.00238 -0.00240 -3.13819 -3.13691 0.00005 -0.00216 3.13480 -0.00236 -3.13680 3.13430 -0.00014 0.00301 3.13876 3.13855 -0.00889 3.13982 0.00146 0.00288 -3.13548 -3.13765 0.00069 -0.00320 3.13514 -0.00003 -0.00009 0.00006 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00015 0.00013 0.00014 0.00011 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00008 0.00003 0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00010 -0.00002 -0.00001 -0.00005 -0.00005 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00042 -0.00039 -0.00039 -0.00036 -0.00041 -0.00038 0.00006 0.00028 -0.00029 -0.00007 0.00029 0.00029 0.00026 0.00027 0.00026 0.00024 0.00025 0.00025 0.00022 -0.00020 -0.00013 -0.00014 -0.00019 -0.00012 -0.00013 -0.00015 -0.00008 -0.00009 -0.00009 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00009 -0.00007 -0.00006 0.00048 0.00056 0.00040 0.00048 0.00040 0.00048 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00014 0.00003 0.00007 -0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00007 0.00000 0.00009 -0.00005 -0.00003 -0.00007 -0.00005 -0.00006 -0.00010 0.00005 0.00002 -0.00007 0.00005 -0.00009 0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00008 0.00006 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00004 0.00010 -0.00008 -0.00002 0.00013 -0.00008 0.00015 -0.00007 -0.00011 0.00010 -0.00012 0.00009 -0.00036 -0.00033 0.00015 0.00015 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00010 0.00000 0.00008 -0.00004 -0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00003 -0.00005 -0.00002 -0.00007 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00010 0.00011 -0.00002 -0.00005 -0.00006 0.00010 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 0.00010 -0.00018 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00011 -0.00006 -0.00005 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00076 -0.00074 -0.00064 -0.00061 -0.00079 -0.00076 0.00008 0.00030 -0.00037 -0.00016 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 -0.00016 -0.00011 -0.00010 -0.00014 -0.00009 -0.00009 -0.00011 -0.00006 -0.00006 0.00003 0.00002 0.00004 0.00003 0.00003 0.00004 0.00004 0.00003 0.00005 0.00361 0.00374 0.00352 0.00365 0.00356 0.00369 -0.00010 -0.00025 -0.00009 -0.00023 -0.00013 -0.00028 0.00017 0.00006 0.00004 -0.00007 -0.00010 -0.00016 0.00002 -0.00004 -0.00001 -0.00006 0.00014 0.00008 0.00006 0.00009 -0.00008 -0.00005 -0.00001 -0.00004 0.00010 0.00007 -0.00008 -0.00001 -0.00003 0.00004 -0.00005 0.00003 -0.00002 0.00006 -0.00007 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00008 0.00000 0.00001 -0.00007 0.00015 -0.00006 0.00011 -0.00010 -0.00014 0.00006 -0.00013 0.00008 3.47668 3.51542 3.03659 3.03655 3.54144 2.63654 1.91880 1.91892 2.91682 2.93917 2.09596 2.09532 2.93642 2.09263 2.09544 2.87014 2.09188 2.09210 2.86958 2.09277 2.09190 2.68178 2.68411 2.67313 2.68600 2.64883 2.07031 2.67123 2.07171 2.65270 2.65308 2.65870 2.07311 2.67008 2.06848 2.06731 2.69193 2.06871 2.69333 2.07191 1.84437 1.84563 1.70607 2.13356 1.93952 1.93801 2.10709 2.11222 2.06383 1.96072 1.91872 1.91088 1.90761 1.90573 1.85726 1.95952 1.91284 1.91897 1.90187 1.90563 1.86238 1.96311 1.90005 1.89406 1.91683 1.92140 1.86561 1.97319 1.90161 1.89178 1.90615 1.92024 1.86784 2.09964 2.11916 2.06392 2.15737 2.11652 2.00907 2.06122 2.11293 2.10902 2.12661 2.07373 2.08285 2.05137 2.04940 2.18240 2.08178 2.03391 2.16748 2.14451 2.06104 2.07763 2.10132 2.09799 2.08386 2.03088 2.11959 2.13270 2.08198 2.09652 2.10468 2.09872 2.09433 2.09012 2.10473 2.11383 2.06462 -1.56605 1.58091 0.35688 -2.77935 2.79324 -0.34299 -3.13643 0.00205 -0.00508 3.13340 -3.12603 -1.00992 1.03196 1.02880 -3.13828 -1.09639 -1.00559 1.11053 -3.13078 3.13873 -1.01591 1.00859 -1.00980 1.11875 -3.13994 1.01534 -3.13930 -1.11480 3.11622 -1.04421 0.98254 0.99383 3.11658 -1.13985 -1.03418 1.08856 3.11532 -1.45566 1.65247 2.70853 -0.46653 0.65892 -2.51614 -1.40849 1.70938 2.75450 -0.41082 0.70920 -2.45612 3.10413 -0.03132 -0.00504 -3.14049 -3.10276 0.04049 0.00603 -3.13391 -0.02870 3.11986 3.13529 0.00066 -3.11814 0.02836 0.00163 -3.13505 -3.13230 0.00347 0.00316 3.13894 -0.00512 -3.14053 3.13482 -0.00060 3.13336 -0.00235 -0.00242 -3.13813 -3.13698 0.00002 -0.00218 3.13483 -0.00236 -3.13681 3.13428 -0.00017 0.00309 3.13876 3.13856 -0.00896 3.13997 0.00140 0.00299 -3.13558 -3.13780 0.00075 -0.00333 3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.009739 0.002496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.140784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 16 3 4 5 15 22 38 39 8 9 23 24 10 25 26 11 27 28 12 29 30 13 14 16 17 15 31 18 32 19 20 21 33 19 34 35 22 36 22 37 1.84 1.8605 1.6068 1.6068 1.874 1.3952 1.0154 1.0154 1.5435 1.5553 1.1091 1.1088 1.5539 1.1074 1.1089 1.5188 1.107 1.1071 1.5185 1.1074 1.107 1.4191 1.4204 1.4145 1.4214 1.4017 1.0956 1.4135 1.0963 1.4037 1.4039 1.4069 1.097 1.413 1.0946 1.094 1.4245 1.0947 1.4252 1.0964 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 22 22 38 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 13 10 10 16 11 11 15 11 11 18 2 2 13 1 1 12 12 12 21 14 14 19 15 15 18 16 16 22 17 17 22 6 6 20 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 15 5 15 15 38 39 39 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 14 14 16 17 17 15 31 31 18 32 32 13 19 19 12 20 20 21 33 33 19 34 34 18 35 35 22 36 36 22 37 37 20 21 21 105.6689 105.7471 97.7465 122.2463 111.1293 111.0417 120.7283 121.0217 118.2477 112.3415 109.9334 109.4882 109.2977 109.1887 106.4128 112.2712 109.5984 109.9484 108.9691 109.185 106.7072 112.4725 108.8634 108.5248 109.8278 110.092 106.8905 113.0575 108.9544 108.3925 109.2137 110.0198 107.0182 120.306 121.4124 118.2545 123.6111 121.2711 115.1053 118.0982 121.0608 120.84 121.8456 118.8157 119.3387 117.5342 117.4221 125.0429 119.273 116.5283 124.1976 122.8711 118.09 119.0383 120.3967 120.2062 119.3962 116.361 121.4443 122.1938 119.2823 120.1251 120.592 120.2498 119.9944 119.7546 120.5921 121.1138 118.2938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 4 4 5 5 38 38 39 39 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 27 27 28 28 8 8 29 29 30 30 9 9 14 14 9 9 13 13 10 10 17 17 10 10 16 16 11 11 31 31 11 11 32 32 2 2 13 13 1 1 12 12 12 12 33 33 14 14 34 34 16 16 36 36 17 17 37 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 15 15 15 15 15 15 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 13 19 13 19 13 19 20 21 20 21 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 14 13 14 13 14 16 17 16 17 16 17 15 31 15 31 18 32 18 32 1 20 1 20 21 33 21 33 2 19 2 19 19 34 19 34 18 35 18 35 22 36 22 36 22 37 22 37 15 35 15 35 6 21 6 21 6 20 6 -89.6842 90.6216 20.4843 -159.2099 160.0857 -19.6085 -179.7091 0.1003 -0.2701 179.5394 -179.1051 -57.8612 59.1309 58.9496 -179.8065 -62.8144 -57.6125 63.6315 -179.3764 179.8451 -58.2014 57.7938 -57.8488 64.1047 -179.9001 58.1814 -179.8651 -63.87 178.5446 -59.8304 56.2933 56.9403 178.5653 -65.311 -59.2568 62.3682 178.4918 -83.6097 94.4655 154.9855 -26.9393 37.5492 -144.3756 -80.6951 97.9542 157.826 -23.5247 40.6417 -140.709 177.844 -1.7977 -0.2912 -179.9329 -177.769 2.3289 0.3445 -179.5576 -1.644 178.7581 179.6309 0.033 -178.6599 1.62 0.0979 -179.6222 -179.467 0.2014 0.1755 179.8439 -0.2883 -179.9385 179.6133 -0.0369 179.5313 -0.1363 -0.1374 -179.805 -179.7318 0.003 -0.1238 179.6109 -0.1355 -179.7256 179.5821 -0.008 0.1726 179.8375 179.8256 -0.5095 179.8985 0.0838 0.1651 -179.6497 -179.7743 0.0394 -0.1832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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|39 H 1S|2S 0.74381 1.22405 0.97436 1.00968 1.08579 0.92578 1.79679 1.79014 1.80220 0.22737 0.22787 0.22751 0.85196 0.76824 0.91483 0.81658 0.67767 0.95861 0.74093 1.22755 0.97474 1.00622 1.18483 0.28232 1.80101 1.80192 1.79735 0.20704 0.20703 0.20801 0.76990 0.78196 0.71996 0.30018 0.35901 0.38993 1.13100 0.86130 1.01590 0.95644 1.35193 1.39549 1.18696 0.49495 0.51979 0.41531 1.13253 0.85900 0.96336 1.00621 1.16480 1.04415 1.20760 0.40230 0.30528 0.44197 1.13253 0.85900 0.96330 1.00640 1.05232 1.23826 1.12575 0.32503 0.44617 0.37860 1.15915 0.83122 0.82445 0.77864 0.97854 0.99614 1.15503 0.23638 0.19721 0.48870 1.17430 0.81419 0.72619 0.61696 0.86545 0.92206 0.87204 0.06125 0.21815 0.10869 1.17429 0.81419 0.72551 0.61306 0.85684 0.92399 0.87992 0.04683 0.21614 0.11795 1.17423 0.81414 0.72028 0.69763 0.86292 0.93554 0.89073 0.07123 0.28105 0.14197 1.17423 0.81415 0.71874 0.68600 0.86714 0.93431 0.88505 0.06986 0.29123 0.15032 1.17440 0.81388 0.76069 0.37561 0.90951 0.91732 0.76228 -0.14931 -0.28613 0.15642 1.17430 0.81393 0.75017 0.33412 0.90774 0.89095 0.81996 -0.10785 -0.34045 0.11067 1.17434 0.81391 0.74951 0.57981 0.89682 0.96300 0.76841 0.04005 0.20902 0.19800 1.17439 0.81398 0.75685 0.55434 0.91935 0.93830 0.76085 0.13011 0.14496 0.21912 1.17418 0.81387 0.74772 0.56745 0.91934 0.89089 0.88402 0.00052 -0.05390 0.24585 1.17436 0.81377 0.74458 0.70266 0.89758 0.83781 0.86266 0.09175 0.00142 0.24270 1.17437 0.81400 0.75336 0.53501 0.91528 0.92097 0.78813 0.08967 0.17908 0.24218 1.17438 0.81410 0.75675 0.51599 0.91000 0.94329 0.76913 -0.00988 0.11149 0.21297 1.17436 0.81402 0.75296 0.55743 0.94877 0.90280 0.77151 0.17451 -0.05994 0.19875 1.17425 0.81406 0.74186 0.51988 0.89892 0.91965 0.84229 0.11242 0.15281 0.24192 1.17428 0.81412 0.74471 0.52154 0.92321 0.90528 0.82336 0.16987 0.11572 0.22918 1.17443 0.81409 0.76870 0.32689 0.82480 0.93847 0.80067 -0.07786 -0.16809 0.16121 0.51483 0.27100 0.51349 0.26199 0.51223 0.25829 0.51464 0.27250 0.51198 0.27167 0.51116 0.26238 0.51413 0.27040 0.50903 0.25689 0.50827 0.20401 0.51685 0.22946 0.51888 0.24190 0.51614 0.23836 0.50819 0.20953 0.51481 0.23402 0.51896 0.25257 0.50469 0.20542 0.50466 0.20505 7.0971 -6.4319 2.2745 9.8444 -151.4057 -140.9961 -147.3800 18.1236 10.4695 4.6739 -4.8118 5.5978 -0.7861 18.1236 10.4695 4.6739 606.3431 -116.5417 13.2397 40.9951 -181.5356 153.9401 35.3991 -18.4179 7.3016 2.9953 -17704.9368 -1841.2304 -458.7064 557.8470 733.0579 160.5728 29.6776 -137.9550 -1.0763 -3255.6683 -3276.9634 -396.2718 180.7461 -35.9451 21.7717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.69310319999977 AuxInfo=1/0/N:7,8,18,9,14,10,19,17,21,13,20,11,12,22,15,16,1,3,6,4,5,2/E:(20,21)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39ClSFO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9;s10;s11;s11;s2s13;s1s12;s12;s14;s15s18;s16;s17;s6s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.937484 0.000000 9.689893 1.860455 0.000000 7.952925 1.606813 2.767289 0.000000 10.305102 1.606794 2.768693 2.814026 0.000000 5.212399 13.603554 14.294335 12.877343 14.923924 0.000000 4.650346 5.953479 6.843685 5.768767 7.132433 8.073516 0.000000 3.618596 7.329527 8.101956 6.973120 8.588590 6.560997 1.543519 0.000000 5.584968 5.354303 5.887159 5.421540 6.623060 9.008838 1.555346 2.574236 0.000000 3.173366 8.185234 9.181383 7.678859 9.342187 5.810002 2.571952 1.553872 3.961349 0.000000 6.784485 4.136617 4.750460 4.551603 5.270034 10.459728 2.555730 3.927839 1.518802 5.127590 0.000000 2.816322 9.555881 10.448839 8.960530 10.776228 4.291801 3.931282 2.562932 5.136737 1.518500 6.449551 0.000000 6.965699 2.811659 3.550543 3.149382 4.111232 11.170804 3.343717 4.720046 2.548714 5.791781 1.419122 7.135977 0.000000 7.984384 4.625739 5.219056 5.411627 5.416187 11.274396 3.456803 4.810366 2.563779 5.933464 1.420381 7.270267 2.437172 0.000000 8.264133 1.874024 2.813035 2.874846 2.873335 12.512740 4.562914 6.020039 3.819279 7.003682 2.419188 8.407265 1.401712 2.751746 0.000000 1.839969 9.963473 10.759059 9.183896 11.275584 3.720559 4.752080 3.369858 5.819965 2.585492 7.167626 1.414532 7.678195 8.159228 8.998918 0.000000 4.107897 10.685330 11.573016 10.206774 11.852449 3.736048 4.842721 3.494067 5.984887 2.562605 7.304733 1.421384 8.161710 7.932861 9.400418 2.393190 0.000000 9.147270 4.118015 4.741200 5.244397 4.541045 12.624932 4.680364 6.120249 3.870528 7.146057 2.476742 8.544308 2.838439 1.413529 2.393381 9.428975 9.230059 0.000000 9.297646 2.811659 3.560998 4.110824 3.142456 13.230755 5.169018 6.670500 4.396251 7.649429 2.877934 9.085657 2.488939 2.452689 1.403726 9.835792 9.932295 1.412960 0.000000 2.768387 11.308913 12.032972 10.498118 12.648513 2.449238 6.083658 4.631712 7.066533 3.892413 8.467633 2.490828 9.009969 9.438597 10.350855 1.403919 2.809495 10.741809 11.186800 0.000000 4.626114 11.963539 12.781384 11.422839 13.177035 2.456200 6.153404 4.719938 7.203268 3.871365 8.584923 2.484055 9.433309 9.237895 10.708898 2.786923 1.406924 10.563041 11.273290 2.446483 0.000000 4.109218 12.269684 13.013600 11.575409 13.565915 1.395187 6.705920 5.209725 7.700707 4.414828 9.127424 2.896618 9.835071 9.945572 11.162539 2.440622 2.455826 11.280457 11.871371 1.424525 1.425243 0.000000 5.423729 6.237146 7.271824 6.228745 7.222704 8.424618 1.109137 2.186310 2.188489 2.812671 2.786408 4.235556 3.726117 3.254076 4.725119 5.285263 4.920766 4.405692 5.066310 6.596174 6.298882 7.048729 0.000000 4.391207 5.392159 6.448956 4.990775 6.577251 8.399387 1.108793 2.180319 2.186819 2.794953 2.787156 4.205785 3.093458 3.858884 4.269734 4.845412 5.306570 4.876021 5.075016 6.235132 6.605563 7.023163 1.776114 0.000000 2.994725 7.334774 7.944834 6.830873 8.716984 6.401040 2.180679 1.107368 2.800373 2.181615 4.214385 2.783044 4.809942 5.296369 6.186749 3.110975 3.887963 6.594383 7.005300 4.318212 4.914754 5.111406 3.099880 2.536312 0.000000 4.358966 7.990427 8.642416 7.792917 9.227302 6.414047 2.186293 1.108857 2.816515 2.185525 4.229210 2.805006 5.253737 4.888702 6.524165 3.740678 3.317967 6.269903 7.014254 4.805846 4.471376 5.125474 2.543700 3.100000 1.778153 0.000000 6.087215 6.217562 6.598946 6.431760 7.423339 8.903437 2.181246 2.794520 1.106983 4.246069 2.161651 5.260403 3.422289 2.691497 4.560064 6.040552 5.884219 4.091022 4.890605 7.181161 7.044005 7.644497 2.536293 3.094462 3.117551 2.580794 0.000000 5.182971 5.369254 5.681750 5.239999 6.796426 8.876198 2.176895 2.785994 1.107081 4.228772 2.165094 5.231598 2.720595 3.400862 4.087133 5.654844 6.206436 4.596077 4.901193 6.846781 7.315927 7.617197 3.092707 2.527860 2.554551 3.129108 1.778531 0.000000 4.216634 8.415841 9.524277 8.052099 9.435239 6.258020 2.806490 2.181480 4.255724 1.107445 5.258911 2.153861 6.037412 5.829846 7.129928 3.445353 2.666130 6.984946 7.599483 4.626841 4.062154 4.888366 2.591694 3.133066 3.091244 2.523002 4.438973 4.769931 0.000000 2.810429 7.751676 8.857091 7.082617 8.889604 6.291748 2.769332 2.173805 4.217983 1.106990 5.210733 2.163841 5.615167 6.139260 6.778971 2.791978 3.385032 7.237058 7.547346 4.163687 4.587442 4.919778 3.103775 2.532367 2.530383 3.088918 4.751610 4.392901 1.780298 0.000000 6.289810 2.920102 3.593080 2.694114 4.415258 10.788430 3.397687 4.584363 2.776146 5.603092 2.195097 6.863017 1.095552 3.442792 2.177041 7.218401 8.014179 3.933591 3.469432 8.530550 9.227017 9.477565 4.031670 2.920827 4.458341 5.266614 3.783863 2.567386 6.025149 5.294986 0.000000 8.139770 5.722037 6.256071 6.472875 6.476330 10.941891 3.560789 4.711419 2.761235 5.829835 2.172660 7.075728 3.428430 1.096303 3.848034 8.071755 7.557158 2.172215 3.440003 9.285869 8.830397 9.644510 3.189865 4.222559 5.315704 4.553568 2.466659 3.710019 5.618761 6.220966 4.350473 0.000000 4.980021 10.644279 11.584707 10.309565 11.719904 4.616518 4.747047 3.599212 5.891713 2.746262 7.115061 2.166162 8.085031 7.559660 9.246526 3.390960 1.097039 8.823565 9.631767 3.906498 2.163629 3.443729 4.587891 5.324867 4.254514 3.262194 5.693035 6.298350 2.417323 3.673309 8.082701 7.082492 0.000000 10.071751 4.982249 5.536318 6.217552 5.144189 13.297525 5.503234 6.893625 4.742931 7.876289 3.463732 9.257580 3.932973 2.180151 3.393137 10.229034 9.824100 1.094590 2.170917 11.520684 11.154078 11.964074 5.078188 5.789729 7.452645 6.929302 4.784659 5.536691 7.600206 8.040543 5.028175 2.501407 9.318080 0.000000 10.292895 2.929919 3.620123 4.421443 2.694059 14.293008 6.221822 7.737055 5.489825 8.663442 3.971607 10.119557 3.471973 3.456985 2.183899 10.872484 10.964551 2.200074 1.093973 12.234317 12.318040 12.927389 6.069205 6.070603 8.077805 8.091956 5.969475 5.972310 8.574955 8.516362 4.358203 4.359929 10.639530 2.533254 0.000000 2.861918 11.701847 12.357764 10.782756 13.084740 2.704085 6.806163 5.400186 7.710246 4.756099 9.098494 3.469057 9.524567 10.159381 10.874191 2.170720 3.903909 11.446130 11.800763 1.094697 3.448008 2.194284 7.420274 6.858094 4.911918 5.653557 7.888743 7.358261 5.577525 4.868356 8.941980 10.077823 5.000923 12.276017 12.840976 0.000000 5.722497 12.822830 13.644162 12.357666 13.997128 2.701243 6.928991 5.545423 7.944276 4.735872 9.304806 3.468111 10.241746 9.837694 11.488658 3.883234 2.173437 11.158692 11.959899 3.443990 1.096404 2.187340 6.956972 7.462728 5.835861 5.151306 7.676296 8.134275 4.740031 5.515967 10.111929 9.331800 2.487547 11.669915 12.996402 4.363301 0.000000 6.137804 14.324384 15.027754 13.665519 15.615767 1.015377 8.649793 7.145597 9.581934 6.386951 11.030232 4.890287 11.825925 11.752047 13.153080 4.540314 4.070340 13.108909 13.794953 3.371987 2.673162 2.103629 8.907334 9.052897 7.089607 6.882382 9.388982 9.524086 6.699293 6.958373 11.511819 11.338448 4.777993 13.720504 14.856679 3.716231 2.486751 0.000000 5.279919 13.938157 14.579027 13.124243 15.298770 1.015445 8.613009 7.103255 9.507855 6.394617 10.963840 4.891992 11.586530 11.863466 12.945222 4.059980 4.558430 13.210108 13.742627 2.667357 3.379165 2.106642 9.057594 8.861884 6.806455 7.040496 9.461775 9.271207 6.953640 6.764032 11.120760 11.593322 5.510064 13.932757 14.805104 2.491293 3.713574 1.743011 0.000000 0.5582054 0.0648191 0.0599955 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= 248 249 249 249 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 11393 LenP2D= 34794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 249 249 250 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1780.75758174278 -1780.42913657838 0.328445164402 -1781.21420423319 -0.785067654809 -1781.41482555165 -0.200621318464 -1781.46450503720 -0.049679485550 -1781.48603643340 -0.021531396193 -1781.48705205501 -0.001015621614 -1781.48718381142 -0.000131756411 -1781.48722128166 -0.000037470242 -1781.48722461270 -0.000003331041 -1781.48746579959 -0.000241186883 -1781.48746589615 -0.000000096559 -1781.48746601969 -0.000000123548 -1781.48746633886 -0.000000319165 -1781.48746636017 -0.000000021308 -1781.48746636321 -0.000000003039 -1781.48746636336 -0.000000000156 -1781.48746636344 -0.000000000075 -1781.48746636345 -0.000000000014 -1781.48746636 19 1.777025339919e+03 -8.047320671587e+03 2.562157347920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79222613e+00 -2.53050848e+00 8.94838568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 9 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 1 1 -0.025740828 0.038377646 0.003039647 0.059774277 -0.079703674 0.008533438 -0.055505203 0.009639558 0.130831271 0.108351451 0.165124163 -0.027141970 -0.150787162 -0.044580177 -0.121520497 -0.009257917 -0.001586432 0.003534902 0.002576124 0.001424547 0.000872458 -0.002752719 0.001764063 -0.000470469 0.000689927 0.001376517 0.007926234 -0.002736953 0.000682510 -0.007826108 0.004577406 0.000646770 0.007530375 -0.004709056 -0.004041171 -0.008555225 0.003973961 0.011389102 0.002082321 0.002089997 -0.004875428 -0.000124158 0.036203666 -0.047179840 0.007661525 0.016443147 -0.021826888 -0.000379673 -0.002426137 -0.003454391 -0.000709936 -0.002414666 -0.007265249 -0.002407555 -0.018186316 -0.002914568 -0.005203028 0.005284462 -0.002877991 0.000742893 0.005491536 -0.000978439 0.001879698 0.015773585 0.001296778 -0.000133973 0.000250133 -0.001631532 0.000054084 0.000069880 0.000720209 0.000645977 -0.000884039 -0.000173086 -0.001261654 0.000108373 -0.001988994 -0.000795504 -0.000145158 -0.000804808 -0.003053845 0.000032328 0.000363457 -0.003188512 0.000977405 -0.001459839 0.002805085 -0.000973772 -0.000629367 0.003543121 -0.000578714 0.000292059 0.000401817 0.002419969 -0.002037441 0.001226734 -0.002035779 -0.002436423 -0.001772525 -0.002044770 -0.002390494 -0.000679672 -0.000174465 0.001154147 0.000013680 0.001938656 0.004162352 0.001516427 0.004818133 -0.004444489 -0.000267052 0.006186307 -0.010170634 -0.002129254 0.003322932 0.011037478 0.002778926 0.165124163 0.031737489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1781.59121381366 -1781.59123592985 -0.000022116187 -1781.59123236125 0.000003568602 -1781.59123603919 -0.000003677941 -1781.59123615177 -0.000000112583 -1781.59123616417 -0.000000012403 -1781.59123616875 -0.000000004580 -1781.59123616893 -0.000000000174 -1781.59123616896 -0.000000000037 -1781.59123616890 0.000000000061 -1781.59123617 10 1.774652107137e+03 -7.929831766568e+03 2.505515207052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.699695 -88.335075 -24.252018 -18.806134 -18.806094 -14.017996 -9.986552 -9.963821 -9.963544 -9.953968 -9.953542 -9.951297 -9.947027 -9.942998 -9.920384 -9.917133 -9.913874 -9.912870 -9.909213 -9.908715 -9.903981 -9.900420 -9.178738 -7.925813 -7.004205 -6.990956 -6.990592 -5.945705 -5.944234 -5.942866 -1.054322 -0.991657 -0.924455 -0.851690 -0.828884 -0.801352 -0.757520 -0.750293 -0.734215 -0.722377 -0.691526 -0.670863 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0.361300 0.364228 0.371490 0.374382 0.376371 0.382711 0.385827 0.397902 0.404457 0.409037 0.417536 0.426693 0.430004 0.433273 0.434973 0.447028 0.456797 0.460034 0.463133 0.472764 0.478888 0.501148 0.504409 0.516944 0.529973 0.533799 0.538559 0.554522 0.567584 0.577663 0.581495 0.598913 0.603260 0.612328 0.614848 0.622435 0.630130 0.650647 0.666363 0.676124 0.689278 0.707736 0.717887 0.724945 0.728927 0.736414 0.746101 0.766602 0.772544 0.809602 0.812190 0.824738 0.829612 0.843055 0.872616 0.899869 0.900390 0.910301 0.911995 0.919865 0.926601 0.940924 0.948374 0.956704 0.964931 0.981929 0.995843 1.012497 1.012753 1.042925 1.051535 1.068493 1.091089 1.098762 1.117832 1.121755 1.137718 1.148482 1.164492 1.183778 1.213434 1.257794 1.265912 1.297218 1.330880 1.365592 1.374646 1.397009 1.403777 1.416889 1.444622 1.493790 1.729966 4.981513 5.032798 5.068766 5.892368 5.917982 5.939700 7.266392 8.843301 22.268954 22.326342 22.497301 22.513572 22.524921 22.552602 22.575651 22.613441 22.637650 22.659303 22.660998 22.672104 22.682104 22.693245 22.745183 22.781476 31.482466 41.397159 41.406187 52.856106 191.494171 217.748938 137.016873 121.098286 37.171992 29.117845 29.117858 22.047117 15.952714 15.955559 15.957919 15.955407 15.954580 15.953381 15.955654 15.954753 15.956601 15.954952 15.955045 15.953908 15.958046 15.954971 15.957000 15.957903 21.398109 18.407561 20.479492 20.497219 20.497236 17.469233 17.476855 17.477187 3.336796 3.191864 2.882737 1.838910 1.541089 2.000517 1.602912 2.216449 1.725709 1.512061 1.591026 1.882946 2.447263 1.720310 1.554998 1.609710 1.508943 1.813375 1.579574 1.317990 1.383810 1.340712 1.458049 2.026574 1.503338 2.096500 1.668289 1.435895 1.461035 1.687789 1.226416 1.312216 1.398946 1.491462 1.257976 1.184315 1.224524 1.272900 1.381861 1.271769 1.391105 1.435587 2.948041 2.002443 2.232494 1.366675 2.269738 1.695906 1.589067 1.189393 2.149662 2.354213 2.510867 1.451949 2.236150 1.570427 1.323405 1.571359 1.516758 3.505322 2.474985 1.454398 2.373786 1.441225 1.651926 2.654047 2.949137 3.029887 1.267241 1.696928 1.073114 1.173254 1.208462 1.371501 1.392393 1.222933 1.187411 1.207999 1.250572 1.236420 1.228634 1.397216 1.299395 1.335356 1.300391 1.296362 1.235776 1.188635 1.305215 1.336708 1.532577 1.321684 1.200237 1.221406 1.110276 1.278001 1.324611 1.464195 1.383133 1.220538 1.281809 1.353086 1.414169 1.262896 1.250074 1.376012 1.500295 1.793936 1.846466 1.809061 1.823651 1.436911 1.619542 1.691063 1.636817 1.790076 1.668015 2.260414 1.763168 2.018207 2.093262 2.129083 2.087243 2.127434 1.928895 1.732695 2.106319 1.942423 2.209377 2.430060 2.103090 1.998072 1.873515 1.855275 2.163603 2.278210 1.934645 2.167354 2.218065 2.351370 2.564434 2.357647 1.781108 2.513546 2.435086 2.417173 2.127501 2.981371 2.376879 2.500438 2.557703 2.091199 2.913204 2.176803 2.641141 2.173732 2.320234 2.685871 2.495564 2.484207 2.706229 2.595113 2.592806 2.421155 2.671473 2.510122 2.819756 2.824260 2.758300 2.758702 2.674438 2.987400 3.175231 2.982605 3.058806 3.137889 3.332355 2.975343 3.098687 2.977558 3.059172 3.050382 3.111667 3.077138 2.938450 2.697601 3.053792 3.070600 3.117919 3.007046 2.764359 2.606252 2.663281 2.688115 3.110289 2.714481 2.626597 2.681339 2.826910 2.922332 2.753162 3.486022 4.554237 2.948281 3.146106 4.749723 3.061551 3.157381 2.922631 5.689726 13.792031 13.873707 13.883049 16.517582 16.579573 16.512210 29.695162 34.876299 57.408639 57.406323 57.414053 57.409007 57.409665 57.410131 57.406436 57.403470 57.401402 57.393479 57.390947 57.382778 57.383240 57.397993 57.384168 57.384041 80.070992 105.854585 105.854403 135.458501 495.288824 561.960035 1.774652107137D+03 PT4967.700S 2018-04-15T00:03:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S F 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 H H -0.023236 1.240120 -0.329070 -0.527194 -0.527359 -0.645465 -0.379271 -0.368732 -0.589724 -0.591038 0.565323 0.646471 -0.392871 -0.412248 -0.189948 -0.369290 -0.412055 -0.198223 -0.235179 -0.418055 -0.421281 0.436700 0.214170 0.224518 0.229477 0.212861 0.216350 0.226462 0.215472 0.234086 0.287721 0.253684 0.239223 0.245496 0.282282 0.251170 0.228473 0.289893 0.290288 0.00000 -14.01800 -9.98655 -9.96382 -9.96354 -9.95397 -9.95354 -9.95130 -9.94703 -9.94300 -9.92038 -9.91713 -9.91387 -9.91287 -9.90921 -9.90872 -9.90398 -9.90042 -9.17874 -7.92581 -7.00420 -6.99096 -6.99059 -5.94571 -5.94423 -5.94287 -1.05432 -0.99166 -0.92446 -0.85169 -0.82888 -0.80135 -0.75752 -0.75029 -0.73422 -0.72238 -0.69153 -0.67086 -0.65680 -0.64780 -0.60246 -0.57860 -0.56243 -0.55620 -0.54059 -0.52840 -0.50282 -0.48699 -0.47621 -0.47072 -0.46390 -0.45644 -0.43404 -0.42924 -0.42589 -0.42300 -0.41240 -0.40649 -0.39582 -0.38243 -0.38069 -0.37189 -0.36860 -0.35694 -0.35609 -0.35050 -0.33564 -0.32488 -0.32223 -0.31819 -0.31394 -0.30994 -0.30512 -0.30450 -0.30035 -0.28923 -0.28249 -0.27776 -0.27064 -0.26902 -0.26652 -0.26228 -0.25434 -0.22182 -0.18016 -0.14842 -0.10166 -0.07595 -0.05569 -0.04416 -0.02534 -0.01548 -0.00967 0.00407 0.04801 0.05693 0.06889 0.07944 0.08897 0.09287 0.09492 0.10472 0.10726 0.11486 0.11743 0.12319 0.13159 0.13983 0.14535 0.14743 0.15606 0.15944 0.16473 0.17045 0.17368 0.18305 0.18764 0.20227 0.20694 0.20869 0.21509 0.22914 0.24156 0.24511 0.25623 0.25772 0.26132 0.27066 0.28016 0.28560 0.29168 0.29278 0.29871 0.30926 0.31392 0.31759 0.32961 0.33260 0.33602 0.34125 0.34307 0.35317 0.35548 0.36130 0.36423 0.37149 0.37438 0.37637 0.38271 0.38583 0.39790 0.40446 0.40904 0.41754 0.42669 0.43000 0.43327 0.43497 0.44703 0.45680 0.46003 0.46313 0.47276 0.47889 0.50115 0.50441 0.51694 0.52997 0.53380 0.53856 0.55452 0.56758 0.57766 0.58150 0.59891 0.60326 0.61233 0.61485 0.62243 0.63013 0.65065 0.66636 0.67612 0.68928 0.70774 0.71789 0.72495 0.72893 0.73641 0.74610 0.76660 0.77254 0.80960 0.81219 0.82474 0.82961 0.84305 0.87262 0.89987 0.90039 0.91030 0.91199 0.91986 0.92660 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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 39 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|39 H 1S|2S 0.74383 1.22403 0.97463 1.01015 1.08600 0.93112 1.79596 1.78938 1.80227 0.22791 0.22846 0.22785 0.83563 0.75177 0.91161 0.84291 0.71947 0.97927 0.74109 1.22729 0.97840 1.00455 1.17515 0.53507 1.79673 1.79770 1.79518 0.20821 0.20823 0.20963 0.70617 0.71816 0.66671 0.32528 0.38131 0.44629 1.13116 0.86132 1.02600 0.95783 1.34660 1.39235 1.10836 0.53181 0.54928 0.44267 1.13290 0.85880 0.98922 1.01204 1.07682 0.99270 1.18149 0.41183 0.35733 0.46730 1.13290 0.85880 0.98914 1.01201 0.98331 1.23426 1.03357 0.36097 0.48477 0.39108 1.15901 0.83143 0.80960 0.75554 0.96485 1.00030 1.19305 0.21578 0.24982 0.52011 1.17432 0.81421 0.72584 0.62288 0.85798 0.92181 0.86828 0.06160 0.21237 0.11309 1.17431 0.81421 0.72552 0.61840 0.84872 0.92369 0.87823 0.04713 0.20771 0.12272 1.17425 0.81415 0.72060 0.70137 0.85017 0.93870 0.88943 0.06715 0.27398 0.14438 1.17426 0.81416 0.71969 0.68810 0.85644 0.93571 0.88263 0.07081 0.28141 0.15318 1.17445 0.81391 0.76117 0.39842 0.90128 0.90629 0.75608 -0.13298 -0.27825 0.16472 1.17434 0.81397 0.74959 0.36518 0.90195 0.87915 0.81804 -0.10620 -0.35391 0.12416 1.17436 0.81394 0.75108 0.58089 0.88786 0.96127 0.77346 0.03275 0.20899 0.19420 1.17442 0.81402 0.75584 0.56535 0.90813 0.93360 0.76174 0.11976 0.15110 0.22348 1.17446 0.81384 0.75356 0.61313 0.88835 0.81717 0.86711 -0.01203 -0.05803 0.24237 1.17452 0.81377 0.74251 0.74906 0.86952 0.80234 0.85089 0.07753 -0.00241 0.23755 1.17440 0.81403 0.75302 0.54908 0.90746 0.91275 0.78666 0.07784 0.18210 0.24812 1.17442 0.81412 0.75777 0.52550 0.90173 0.93464 0.76629 0.00463 0.10668 0.21191 1.17438 0.81406 0.75433 0.56478 0.94652 0.89139 0.77829 0.17602 -0.05570 0.20384 1.17427 0.81410 0.74136 0.53312 0.88881 0.91556 0.84394 0.12315 0.15188 0.24919 1.17431 0.81416 0.74306 0.53555 0.91472 0.89532 0.82676 0.18537 0.10736 0.24272 1.17444 0.81412 0.76826 0.31955 0.82815 0.93305 0.79471 -0.05778 -0.22709 0.13580 0.51368 0.27675 0.51333 0.26671 0.51241 0.26164 0.51372 0.28004 0.51251 0.27209 0.51139 0.26294 0.51442 0.27467 0.51007 0.25796 0.50624 0.20167 0.51427 0.23816 0.51607 0.25202 0.51325 0.24102 0.50616 0.20405 0.51114 0.24256 0.51477 0.26602 0.49510 0.19634 0.49495 0.19496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S F 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 H H -0.082253 1.078867 -0.347373 -0.480428 -0.480819 -0.699497 -0.372387 -0.360639 -0.574188 -0.576383 0.534894 0.633725 -0.378785 -0.407434 -0.099937 -0.315291 -0.405476 -0.197697 -0.247889 -0.435399 -0.439316 0.516783 0.209575 0.219959 0.225956 0.206240 0.215397 0.225665 0.210909 0.231973 0.292090 0.247575 0.231909 0.245728 0.289789 0.246301 0.219211 0.308555 0.310090 0.00000 3.36058516e+00 -2.73856032e+00 3.42078583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5418 -6.9607 0.8695 11.0530 -139.1065 -142.3235 -151.0123 24.0126 7.9633 4.2464 5.0409 1.8240 -6.8649 24.0126 7.9633 4.2464 811.1191 -135.5449 11.1317 46.2336 -186.6897 73.5334 30.6841 -25.5650 8.5259 11.1277 -16544.0506 -2021.6105 -515.2475 996.8127 438.1385 211.1120 44.6146 -206.3528 15.2777 -3365.6274 -3525.3270 -439.8122 193.9867 -48.0042 44.4036 0 -1781.5912362 3.297E-9 2.025E-5 3.7477907,1.356073,-5.1038637,17.8527811,5.92053,3.1570873 C01 [X(C16H17Cl1F1N1O2S1)] 3.3605852 -2.7385603 0.3420786 @ 0.000017756 -0.000024722 -0.000002592 -0.000023927 -0.000033608 0.000138268 0.000029051 -0.000009548 -0.000095471 0.000037240 0.000045835 -0.000016285 -0.000041116 -0.000010182 -0.000045656 -0.000003559 -0.000002752 0.000021548 0.000002790 0.000001302 -0.000001182 -0.000001852 0.000000646 -0.000000105 0.000000201 -0.000000469 0.000003127 -0.000004139 -0.000000145 -0.000002685 0.000000374 0.000005282 0.000001160 0.000019169 -0.000019081 -0.000003135 0.000011830 -0.000011216 -0.000010201 -0.000001665 -0.000002512 0.000003534 -0.000006472 0.000021731 -0.000009606 -0.000037262 0.000055684 0.000009986 -0.000007062 0.000003524 0.000006727 -0.000000941 0.000001752 -0.000007803 -0.000002146 -0.000013729 0.000008343 0.000007133 -0.000023641 -0.000000437 0.000002867 -0.000004236 0.000006204 0.000007379 0.000012483 -0.000008950 0.000001524 -0.000001545 0.000000053 0.000000630 0.000001068 -0.000001457 -0.000002159 0.000001773 0.000001676 -0.000000795 -0.000000352 0.000002863 -0.000001359 -0.000000249 -0.000001798 -0.000002431 0.000002003 -0.000002663 0.000002113 -0.000002738 0.000000775 0.000001780 -0.000001165 0.000003335 -0.000002600 0.000003678 -0.000003743 0.000000676 -0.000000269 0.000000350 -0.000001017 -0.000001658 0.000002879 -0.000000617 -0.000001327 -0.000000636 0.000000322 0.000000865 -0.000004101 0.000000669 0.000005349 0.000003019 0.000000722 -0.000001542 0.000004890 -0.000001076 -0.000001008 0.000000097 -0.000002030 0.000004719 -0.000000326 324.69310319999977 AuxInfo=1/0/N:7,8,18,9,14,10,19,17,21,13,20,11,12,22,15,16,1,3,6,4,5,2/E:(20,21)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39ClSFO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9;s10;s11;s11;s2s13;s1s12;s12;s14;s15s18;s16;s17;s6s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288013 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17ClFNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.69310319999977 0 1 AuxInfo=1/0/N:7,8,18,9,14,10,19,17,21,13,20,11,12,22,15,16,1,3,6,4,5,2/E:(20,21)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39ClSFO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9;s10;s11;s11;s2s13;s1s12;s12;s14;s15s18;s16;s17;s6s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3859.inp" -scrdir="/scratch/" chk=000288013-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 000288013 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 35 32 19 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 1 1 34.9688527 31.9720718 18.9984033 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 1.0078250 1.0078250 3 0 1 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000027 0.075712 0.027196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.692414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1868.0732389560 270 620 270 89 89 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.69310319999977 AuxInfo=1/0/N:7,8,18,9,14,10,19,17,21,13,20,11,12,22,15,16,1,3,6,4,5,2/E:(20,21)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39ClSFO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9;s10;s11;s11;s2s13;s1s12;s12;s14;s15s18;s16;s17;s6s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.937484 0.000000 9.689893 1.860456 0.000000 7.952925 1.606813 2.767289 0.000000 10.305102 1.606793 2.768694 2.814025 0.000000 5.212400 13.603554 14.294335 12.877344 14.923924 0.000000 4.650346 5.953478 6.843685 5.768767 7.132433 8.073516 0.000000 3.618597 7.329527 8.101956 6.973121 8.588590 6.560997 1.543519 0.000000 5.584968 5.354303 5.887159 5.421541 6.623060 9.008838 1.555345 2.574236 0.000000 3.173366 8.185233 9.181382 7.678859 9.342186 5.810002 2.571952 1.553872 3.961349 0.000000 6.784485 4.136617 4.750460 4.551603 5.270034 10.459728 2.555730 3.927839 1.518802 5.127590 0.000000 2.816323 9.555880 10.448839 8.960530 10.776228 4.291801 3.931282 2.562932 5.136736 1.518500 6.449550 0.000000 6.965699 2.811659 3.550543 3.149383 4.111232 11.170804 3.343717 4.720046 2.548714 5.791781 1.419122 7.135977 0.000000 7.984385 4.625739 5.219055 5.411627 5.416187 11.274397 3.456804 4.810366 2.563779 5.933465 1.420381 7.270267 2.437172 0.000000 8.264133 1.874024 2.813035 2.874846 2.873335 12.512740 4.562914 6.020039 3.819279 7.003682 2.419188 8.407265 1.401712 2.751746 0.000000 1.839968 9.963473 10.759059 9.183897 11.275584 3.720560 4.752080 3.369858 5.819965 2.585492 7.167626 1.414532 7.678195 8.159229 8.998918 0.000000 4.107896 10.685330 11.573015 10.206774 11.852448 3.736049 4.842721 3.494067 5.984887 2.562605 7.304732 1.421383 8.161710 7.932862 9.400418 2.393189 0.000000 9.147271 4.118015 4.741200 5.244397 4.541045 12.624932 4.680365 6.120249 3.870528 7.146057 2.476742 8.544308 2.838439 1.413529 2.393381 9.428975 9.230059 0.000000 9.297646 2.811659 3.560998 4.110824 3.142456 13.230755 5.169018 6.670500 4.396251 7.649429 2.877935 9.085657 2.488939 2.452689 1.403726 9.835792 9.932294 1.412960 0.000000 2.768387 11.308913 12.032972 10.498118 12.648513 2.449238 6.083658 4.631712 7.066534 3.892413 8.467633 2.490828 9.009969 9.438598 10.350855 1.403920 2.809495 10.741809 11.186800 0.000000 4.626114 11.963539 12.781384 11.422840 13.177036 2.456200 6.153404 4.719939 7.203268 3.871365 8.584924 2.484055 9.433310 9.237896 10.708898 2.786923 1.406924 10.563042 11.273290 2.446484 0.000000 4.109218 12.269683 13.013599 11.575410 13.565915 1.395188 6.705920 5.209725 7.700707 4.414828 9.127424 2.896618 9.835071 9.945572 11.162538 2.440622 2.455826 11.280456 11.871371 1.424525 1.425243 0.000000 5.423729 6.237146 7.271824 6.228745 7.222704 8.424618 1.109137 2.186310 2.188489 2.812671 2.786408 4.235555 3.726118 3.254077 4.725119 5.285262 4.920766 4.405693 5.066310 6.596174 6.298883 7.048728 0.000000 4.391207 5.392159 6.448956 4.990776 6.577251 8.399387 1.108793 2.180319 2.186819 2.794953 2.787156 4.205785 3.093458 3.858884 4.269734 4.845412 5.306569 4.876021 5.075016 6.235132 6.605563 7.023163 1.776114 0.000000 2.994725 7.334773 7.944833 6.830873 8.716983 6.401040 2.180679 1.107368 2.800373 2.181614 4.214385 2.783043 4.809942 5.296370 6.186749 3.110974 3.887962 6.594383 7.005301 4.318213 4.914754 5.111406 3.099879 2.536311 0.000000 4.358967 7.990427 8.642416 7.792918 9.227302 6.414047 2.186294 1.108856 2.816514 2.185525 4.229210 2.805006 5.253738 4.888702 6.524165 3.740678 3.317966 6.269903 7.014254 4.805846 4.471377 5.125474 2.543699 3.099999 1.778153 0.000000 6.087215 6.217562 6.598945 6.431760 7.423338 8.903438 2.181246 2.794520 1.106983 4.246070 2.161651 5.260403 3.422289 2.691497 4.560064 6.040552 5.884219 4.091022 4.890605 7.181161 7.044006 7.644497 2.536293 3.094462 3.117552 2.580795 0.000000 5.182971 5.369254 5.681750 5.239999 6.796426 8.876198 2.176894 2.785994 1.107081 4.228772 2.165094 5.231598 2.720595 3.400863 4.087133 5.654844 6.206435 4.596077 4.901193 6.846782 7.315927 7.617196 3.092707 2.527859 2.554551 3.129108 1.778531 0.000000 4.216634 8.415840 9.524277 8.052099 9.435239 6.258020 2.806490 2.181479 4.255723 1.107445 5.258911 2.153861 6.037412 5.829846 7.129928 3.445353 2.666130 6.984946 7.599483 4.626841 4.062155 4.888366 2.591693 3.133065 3.091243 2.523002 4.438973 4.769930 0.000000 2.810428 7.751676 8.857091 7.082617 8.889604 6.291748 2.769332 2.173805 4.217983 1.106990 5.210734 2.163841 5.615167 6.139260 6.778971 2.791977 3.385031 7.237059 7.547347 4.163687 4.587442 4.919777 3.103775 2.532367 2.530382 3.088918 4.751611 4.392901 1.780298 0.000000 6.289810 2.920102 3.593080 2.694114 4.415257 10.788430 3.397687 4.584364 2.776147 5.603092 2.195097 6.863018 1.095552 3.442793 2.177041 7.218402 8.014179 3.933591 3.469432 8.530551 9.227018 9.477565 4.031671 2.920827 4.458342 5.266615 3.783863 2.567387 6.025149 5.294987 0.000000 8.139770 5.722037 6.256071 6.472875 6.476330 10.941891 3.560789 4.711419 2.761234 5.829835 2.172660 7.075727 3.428430 1.096303 3.848034 8.071754 7.557157 2.172215 3.440003 9.285869 8.830397 9.644509 3.189865 4.222559 5.315704 4.553568 2.466658 3.710019 5.618760 6.220966 4.350473 0.000000 4.980021 10.644279 11.584707 10.309566 11.719904 4.616518 4.747047 3.599212 5.891713 2.746262 7.115060 2.166162 8.085031 7.559660 9.246526 3.390960 1.097039 8.823565 9.631767 3.906498 2.163629 3.443729 4.587891 5.324867 4.254514 3.262194 5.693035 6.298350 2.417323 3.673309 8.082701 7.082491 0.000000 10.071751 4.982248 5.536317 6.217551 5.144189 13.297525 5.503234 6.893625 4.742930 7.876289 3.463732 9.257580 3.932973 2.180151 3.393137 10.229033 9.824100 1.094590 2.170916 11.520684 11.154079 11.964074 5.078189 5.789729 7.452645 6.929302 4.784659 5.536691 7.600206 8.040543 5.028175 2.501407 9.318080 0.000000 10.292895 2.929918 3.620122 4.421443 2.694059 14.293008 6.221822 7.737055 5.489825 8.663442 3.971607 10.119557 3.471972 3.456985 2.183898 10.872484 10.964550 2.200074 1.093973 12.234317 12.318040 12.927388 6.069205 6.070603 8.077804 8.091956 5.969475 5.972310 8.574954 8.516363 4.358202 4.359929 10.639530 2.533254 0.000000 2.861917 11.701847 12.357763 10.782756 13.084740 2.704086 6.806163 5.400186 7.710246 4.756098 9.098494 3.469057 9.524567 10.159381 10.874191 2.170721 3.903909 11.446129 11.800763 1.094697 3.448008 2.194285 7.420273 6.858094 4.911918 5.653557 7.888743 7.358260 5.577525 4.868356 8.941980 10.077823 5.000923 12.276017 12.840976 0.000000 5.722497 12.822830 13.644162 12.357666 13.997129 2.701242 6.928992 5.545423 7.944276 4.735873 9.304806 3.468111 10.241746 9.837695 11.488659 3.883234 2.173438 11.158693 11.959899 3.443989 1.096404 2.187339 6.956973 7.462728 5.835862 5.151306 7.676297 8.134275 4.740031 5.515967 10.111929 9.331801 2.487548 11.669915 12.996402 4.363301 0.000000 6.137804 14.324384 15.027754 13.665519 15.615768 1.015377 8.649793 7.145597 9.581934 6.386951 11.030232 4.890288 11.825925 11.752047 13.153081 4.540315 4.070341 13.108909 13.794954 3.371987 2.673162 2.103629 8.907334 9.052897 7.089607 6.882382 9.388983 9.524086 6.699294 6.958373 11.511820 11.338448 4.777994 13.720505 14.856679 3.716231 2.486750 0.000000 5.279919 13.938156 14.579026 13.124243 15.298769 1.015445 8.613008 7.103255 9.507855 6.394617 10.963839 4.891992 11.586529 11.863466 12.945221 4.059980 4.558429 13.210107 13.742627 2.667356 3.379164 2.106642 9.057593 8.861884 6.806455 7.040495 9.461775 9.271206 6.953640 6.764031 11.120760 11.593321 5.510064 13.932756 14.805104 2.491293 3.713573 1.743011 0.000000 C16H17ClFNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.69310319999977 AuxInfo=1/0/N:7,8,18,9,14,10,19,17,21,13,20,11,12,22,15,16,1,3,6,4,5,2/E:(20,21)/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:39ClSFO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9;s10;s11;s11;s2s13;s1s12;s12;s14;s15s18;s16;s17;s6s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5582054 0.0648191 0.0599955 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= 15225 NPrTT= 75977 LenC2= 11393 LenP2D= 34794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 249 249 249 249 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1780.82465249377 -1781.02649839234 -0.201845898572 -1771.06373143499 9.962766957351 -1781.11940111743 -10.055669682439 -1779.94205211911 1.177348998316 -1781.53079310207 -1.588740982960 -1781.52446937879 0.006323723285 -1781.55296341100 -0.028494032213 -1781.58940238461 -0.036438973610 -1781.58994231304 -0.000539928432 -1781.59082514791 -0.000882834870 -1781.59096107834 -0.000135930432 -1781.59096911210 -0.000008033760 -1781.59122050411 -0.000251392004 -1781.59121997334 0.000000530765 -1781.59122069689 -0.000000723548 -1781.59122069633 0.000000000566 -1781.59122105707 -0.000000360742 -1781.59122106870 -0.000000011631 -1781.59122106976 -0.000000001063 -1781.59122107002 -0.000000000253 -1781.59122107004 -0.000000000027 -1781.59122107 22 1.774652140767e+03 -7.929831870614e+03 2.505515269821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212276. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.60D+02 1.22D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 4.01D+02 5.89D+00. 117 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.94D+00 4.43D-01. 117 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.39D-03 8.25D-03. 86 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.28D-07 6.24D-05. 12 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.24D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.43D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 569 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.299 -14.150 227.261 -29.692 -10.450 130.529 564.341 1.862 493.133 -82.528 -36.041 266.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3306.200S 2018-04-15T00:17:24.000+02:00 -100.69970 -88.33508 -24.25202 -18.80613 -18.80609 -14.01800 -9.98655 -9.96382 -9.96355 -9.95397 -9.95354 -9.95130 -9.94703 -9.94300 -9.92038 -9.91713 -9.91388 -9.91287 -9.90921 -9.90872 -9.90398 -9.90042 -9.17874 -7.92581 -7.00420 -6.99096 -6.99059 -5.94571 -5.94423 -5.94287 -1.05432 -0.99166 -0.92445 -0.85169 -0.82888 -0.80135 -0.75752 -0.75029 -0.73421 -0.72238 -0.69153 -0.67086 -0.65680 -0.64780 -0.60246 -0.57860 -0.56243 -0.55620 -0.54059 -0.52840 -0.50282 -0.48699 -0.47621 -0.47072 -0.46390 -0.45644 -0.43404 -0.42924 -0.42589 -0.42300 -0.41240 -0.40649 -0.39582 -0.38243 -0.38069 -0.37189 -0.36860 -0.35694 -0.35609 -0.35050 -0.33564 -0.32488 -0.32223 -0.31819 -0.31394 -0.30994 -0.30512 -0.30450 -0.30035 -0.28923 -0.28248 -0.27776 -0.27064 -0.26902 -0.26652 -0.26228 -0.25434 -0.22182 -0.18016 -0.14842 -0.10166 -0.07595 -0.05569 -0.04416 -0.02534 -0.01548 -0.00967 0.00407 0.04801 0.05693 0.06890 0.07944 0.08897 0.09287 0.09492 0.10472 0.10726 0.11487 0.11743 0.12319 0.13159 0.13983 0.14535 0.14743 0.15606 0.15944 0.16473 0.17046 0.17368 0.18305 0.18764 0.20227 0.20694 0.20869 0.21509 0.22914 0.24156 0.24511 0.25624 0.25772 0.26133 0.27066 0.28015 0.28560 0.29168 0.29278 0.29870 0.30926 0.31392 0.31759 0.32960 0.33260 0.33601 0.34124 0.34307 0.35317 0.35547 0.36130 0.36423 0.37149 0.37438 0.37637 0.38271 0.38582 0.39790 0.40446 0.40903 0.41753 0.42669 0.43000 0.43327 0.43497 0.44703 0.45679 0.46004 0.46314 0.47277 0.47889 0.50115 0.50441 0.51694 0.52998 0.53380 0.53856 0.55452 0.56758 0.57767 0.58150 0.59892 0.60326 0.61232 0.61484 0.62243 0.63012 0.65064 0.66636 0.67612 0.68927 0.70774 0.71789 0.72495 0.72893 0.73642 0.74610 0.76660 0.77254 0.80960 0.81219 0.82474 0.82961 0.84306 0.87262 0.89987 0.90039 0.91030 0.91199 0.91987 0.92660 0.94093 0.94838 0.95671 0.96493 0.98193 0.99584 1.01250 1.01275 1.04293 1.05153 1.06848 1.09108 1.09876 1.11783 1.12176 1.13772 1.14847 1.16449 1.18378 1.21344 1.25780 1.26591 1.29722 1.33088 1.36559 1.37465 1.39700 1.40378 1.41689 1.44461 1.49379 1.72997 4.98149 5.03279 5.06875 5.89238 5.91799 5.93971 7.26638 8.84331 22.26895 22.32634 22.49730 22.51357 22.52492 22.55261 22.57565 22.61344 22.63765 22.65931 22.66100 22.67211 22.68211 22.69324 22.74518 22.78147 31.48246 41.39716 41.40619 52.85611 191.49417 217.74894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S F 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 H H -0.082242 1.078874 -0.347374 -0.480429 -0.480821 -0.699484 -0.372347 -0.360615 -0.574151 -0.576375 0.534930 0.633711 -0.378811 -0.407446 -0.099942 -0.315310 -0.405464 -0.197693 -0.247886 -0.435382 -0.439328 0.516782 0.209561 0.219941 0.225941 0.206232 0.215383 0.225645 0.210905 0.231965 0.292085 0.247574 0.231906 0.245727 0.289789 0.246291 0.219211 0.308557 0.310092 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 Cl S F O O N C C C C C C C C C C C C C C C C -0.082242 1.078874 -0.347374 -0.480429 -0.480821 -0.080835 0.057154 0.071558 -0.133123 -0.133505 0.534930 0.633711 -0.086726 -0.159872 -0.099942 -0.315310 -0.173558 0.048034 0.041903 -0.189091 -0.220117 0.516782 0.00000 -3.39343688e+00 2.70681925e+00 2.60847657e-01 3.24298587e+02 -1.41499535e+01 2.27260964e+02 -2.96923159e+01 -1.04499101e+01 1.30528507e+02 -6.6489 -5.8744 -0.0016 -0.0013 0.0012 2.7254 8.7244 12.3904 21.7271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5490 12.3622 21.6729 29.6135 35.5435 60.5934 94.1528 95.8716 112.8124 125.6084 138.1866 178.8356 186.6664 207.2504 220.5075 230.5100 242.5593 266.7666 288.7460 303.8420 314.4048 334.6097 353.9784 362.0606 384.9101 397.7361 407.7711 431.4491 442.1952 447.1213 452.8789 508.4606 529.6106 557.6940 588.5094 602.9003 655.6629 676.9521 690.8622 712.5631 735.7970 778.4064 779.4723 798.6506 815.9752 826.4653 848.2218 860.2864 878.3638 897.7195 905.8970 929.5720 942.3820 977.5968 992.8126 994.1952 1000.1981 1016.5427 1026.9237 1041.0155 1047.0579 1059.7664 1064.0238 1085.0643 1114.7089 1158.4615 1178.4808 1210.6700 1217.1372 1230.2613 1233.8153 1266.2503 1283.3650 1292.1307 1294.4241 1302.5826 1320.2927 1333.0091 1346.0102 1378.0548 1383.3819 1424.2560 1427.0392 1464.2420 1464.4601 1468.5323 1476.6680 1488.1704 1508.5466 1563.0428 1563.6813 1610.0100 1633.3469 1645.1247 2966.7324 2974.1190 2983.3573 2988.0663 3010.0994 3027.4725 3046.2834 3059.1464 3117.4724 3134.1492 3141.2507 3149.0763 3153.0158 3157.8103 3175.8269 3569.5418 3709.3879 7.7055 7.6801 11.7759 6.2500 5.0487 5.3435 3.7071 4.2367 2.4118 4.1692 4.0351 5.1104 5.2590 6.2824 8.1525 5.8146 7.9072 4.4474 3.3310 4.2996 10.8436 3.9507 1.1406 1.1345 4.6092 4.0935 4.6055 8.8569 4.0301 3.0350 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