Gaussian 09 GINC-KIMIK2075 CBGUSER 000092414 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.62630319999977 0 1 AuxInfo=1/0/N:13,14,11,12,21,18,23,9,10,22,19,17,20,24,15,16,1,2,8,6,7,3,4,5/E:(1,2)(3,4)(8,9)(15,16)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:37ClFO1O1OOO1NC3C3CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s9;s4s8s10;s8;s17;s2s17;s5s18;s19;s1s20s21;s5;s6s7s23;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28169.inp" -scrdir="/scratch/" chk=000092414.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092414 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 35 19 16 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 34.9688527 18.9984033 15.9949146 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 3 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 22 19 15 16 20 23 24 37 24 15 16 17 10 11 15 12 16 13 25 26 14 27 28 14 29 30 31 32 18 19 20 33 21 22 22 34 24 35 36 1.7251 1.3408 1.22 1.2201 1.3633 1.4258 1.3569 0.981 1.2219 1.3846 1.3847 1.4325 1.3316 1.485 1.4684 1.4851 1.4683 1.5377 1.0956 1.0963 1.5378 1.0955 1.0964 1.5355 1.0977 1.096 1.0979 1.096 1.3974 1.3971 1.3948 1.0861 1.3949 1.3949 1.3948 1.087 1.5035 1.0948 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 24 15 15 16 10 10 11 9 9 12 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 3 3 8 4 4 8 8 8 18 17 17 20 2 2 17 5 5 18 19 19 22 1 1 20 5 5 5 24 24 35 6 6 7 5 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 23 23 23 24 24 24 23 37 16 17 17 11 15 15 12 16 16 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 8 9 9 8 10 10 18 19 19 20 33 33 17 21 21 18 22 22 22 34 34 20 21 21 24 35 36 35 36 36 7 23 23 116.9984 111.9083 110.0737 124.9598 124.9665 124.7909 108.6176 126.5704 124.7936 108.626 126.5606 111.1091 110.693 108.8949 109.178 109.4787 107.4065 111.1125 110.6924 108.8903 109.1923 109.472 107.4002 112.2175 109.3108 109.5132 108.9218 109.9396 106.7845 112.2299 109.2964 109.5128 108.9187 109.9433 106.7854 131.5486 122.0789 106.3375 131.549 122.0831 106.3347 120.0546 120.285 119.6604 120.1693 120.9275 118.8587 120.3477 119.4857 120.1666 118.7487 121.2456 120.0057 120.0083 119.0937 120.898 120.9983 119.012 119.9897 109.7941 108.8025 110.8371 108.6941 108.0332 110.6494 123.9901 110.1972 125.8126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 23 23 20 20 20 37 37 16 16 17 17 15 15 17 17 15 15 16 16 11 11 15 15 10 10 10 15 15 15 10 10 11 11 9 9 9 16 16 16 9 9 12 12 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 8 8 19 19 8 8 18 18 17 17 33 33 2 2 17 17 5 5 18 18 19 19 34 34 5 5 35 35 36 36 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 20 20 23 23 23 24 24 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 18 22 24 35 36 7 23 3 9 3 9 4 10 4 10 18 19 18 19 12 16 12 16 13 25 26 13 25 26 3 8 3 8 14 27 28 14 27 28 4 8 4 8 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 20 33 20 33 2 21 2 21 5 22 5 22 22 34 22 34 1 21 1 21 1 20 1 20 6 7 6 7 6 7 60.0003 -120.017 150.6708 -90.4879 31.3951 -0.0276 -179.9725 177.4648 -0.3594 -2.5152 179.6606 177.6238 -0.255 -2.3961 179.725 150.0028 -29.9831 -29.9743 150.0398 2.0505 -179.4799 -179.53 -1.0604 12.6501 134.1327 -108.0095 -165.4848 -44.0023 73.8556 -177.175 0.9033 1.2088 179.2872 12.5696 134.0721 -108.0808 -165.6249 -44.1223 73.7247 -177.2862 0.8403 1.1492 179.2757 -41.4073 79.5427 -163.7899 -163.7719 -42.8219 73.8455 78.9073 -160.1428 -43.4754 -41.3339 79.6105 -163.7295 -163.7095 -42.7652 73.8948 78.9727 -160.083 -43.4229 57.5315 -63.6301 179.6827 -63.6423 175.1961 58.5089 179.6719 58.5103 -58.1769 -179.9735 -2.4289 0.0125 177.5571 -0.0178 179.985 179.9962 -0.001 179.9686 -0.0143 2.3736 -177.6094 179.9941 0.0024 -0.0087 179.9996 0.0106 -179.9779 179.9931 0.0045 -179.9818 0.0069 0.0097 179.9985 178.6074 -1.3363 59.6993 -120.2443 -60.4119 119.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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 37 37 37 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= 78357 LenC2= 12281 LenP2D= 38474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.64D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00408 0.00544 0.00578 0.00936 0.01322 0.01403 0.01434 0.01576 0.01708 0.01894 0.01952 0.02141 0.02146 0.02156 0.02162 0.02170 0.02210 0.02213 0.02296 0.02527 0.02709 0.02942 0.03899 0.04153 0.04196 0.04364 0.04587 0.04840 0.05236 0.05788 0.05926 0.06658 0.07555 0.07690 0.08159 0.08177 0.09161 0.09194 0.09213 0.11099 0.11347 0.12208 0.14559 0.15850 0.16004 0.16099 0.18628 0.19541 0.20471 0.22311 0.22813 0.23980 0.24195 0.24486 0.24720 0.24936 0.24993 0.24998 0.25014 0.25148 0.25285 0.25558 0.26306 0.27785 0.28070 0.28118 0.31774 0.31901 0.32717 0.33075 0.33532 0.33872 0.33923 0.33952 0.34031 0.34085 0.34106 0.34133 0.34153 0.34169 0.34181 0.34350 0.35070 0.35337 0.35713 0.38353 0.39994 0.42338 0.42454 0.43021 0.44681 0.45977 0.46481 0.47522 0.48943 0.51038 0.51537 0.52563 0.53775 0.55725 0.58798 0.91233 0.94603 0.95414 RFO step: Lambda=-1.58432621D-08. 1 2 0.00063078 0.00000032 0.00000021 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D98 D99 D100 3.40858 2.64941 2.36314 2.37062 2.64231 2.74882 2.65492 1.88032 2.34291 2.72432 2.71669 2.69087 2.58365 2.83624 2.83768 2.83769 2.83601 2.93497 2.09100 2.09665 2.93493 2.09093 2.09657 2.93321 2.09396 2.08859 2.09373 2.08864 2.67341 2.66572 2.67144 2.06326 2.65220 2.68651 2.65239 2.06466 2.87789 2.09515 2.09593 2.03878 1.91383 1.91314 2.18303 2.18700 2.17997 1.90591 2.19700 2.17889 1.90474 2.19955 1.91825 1.92375 1.90610 1.94463 1.92858 1.84101 1.91628 1.92388 1.90986 1.94152 1.92872 1.84232 1.95283 1.90547 1.91325 1.90407 1.91923 1.86691 1.95477 1.90445 1.91305 1.90306 1.91924 1.86709 2.18912 2.24510 1.84829 2.18883 2.24257 1.85177 2.10661 2.10992 2.06652 2.10972 2.05999 2.11342 2.08621 2.06822 2.12850 2.17470 2.03257 2.07589 2.07441 2.09401 2.11456 2.08921 2.08353 2.11042 1.88335 1.94839 1.94643 1.89657 1.89721 1.89076 2.15934 1.87792 2.24592 0.03384 -3.11499 3.10613 -1.09418 1.02363 -0.00943 3.12759 3.06352 -0.04140 -0.08076 3.09750 -3.10025 0.03642 0.04404 -3.10248 2.22336 -0.93637 -0.92133 2.20212 0.02183 -3.12488 3.13789 -0.00882 0.23858 2.38854 -1.87979 -2.87325 -0.72330 1.29156 -3.07248 0.03086 0.04327 -3.13658 0.24247 2.38727 -1.87723 -2.89314 -0.74834 1.27035 3.11985 -0.01662 -0.02694 3.11977 -0.75850 1.35095 -2.89247 -2.89614 -0.78669 1.25307 1.34635 -2.82738 -0.78762 -0.76335 1.34539 -2.89851 -2.89771 -0.78897 1.25032 1.34500 -2.82944 -0.79016 1.06805 -1.04150 -3.08351 -1.04221 3.13143 1.08941 -3.08459 1.08905 -0.95297 3.13364 0.00298 0.00974 -3.12091 -0.04722 3.11902 3.07664 -0.04030 -3.12592 0.02307 0.00439 -3.12980 -3.08067 0.03917 0.03652 -3.12683 -0.01258 3.12125 3.12222 -0.02715 3.13185 -0.00200 0.01227 -3.12157 3.09139 -0.05507 0.97593 -2.17053 -1.07833 2.05839 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 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 0.00000 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 0.00001 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 0.00002 -0.00001 0.00003 0.00003 -0.00013 -0.00006 0.00006 0.00001 -0.00001 0.00001 -0.00008 0.00009 0.00002 0.00001 0.00004 -0.00001 0.00010 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00006 0.00000 0.00001 0.00006 0.00003 -0.00001 0.00011 0.00000 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 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0.00004 -0.00004 -0.00001 0.00002 -0.00002 -0.00019 -0.00025 0.00046 0.00049 0.00042 0.00004 0.00008 -0.00004 0.00007 -0.00044 -0.00033 0.00003 -0.00006 0.00042 0.00034 0.00017 0.00013 -0.00028 -0.00033 0.00004 0.00014 -0.00008 0.00002 -0.00001 -0.00005 -0.00006 0.00013 0.00009 0.00008 0.00006 -0.00006 -0.00006 -0.00018 -0.00004 -0.00005 -0.00006 -0.00016 -0.00016 -0.00018 -0.00007 0.00002 0.00003 0.00012 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 -0.00003 -0.00008 0.00002 -0.00004 -0.00006 0.00003 -0.00010 -0.00001 -0.00004 0.00002 0.00002 0.00008 0.00006 0.00010 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00006 0.00005 0.00007 0.00001 0.00003 0.00042 0.00047 0.00043 0.00048 0.00043 0.00048 0.00003 -0.00003 0.00002 0.00002 -0.00012 -0.00008 0.00002 0.00001 0.00000 0.00003 -0.00010 0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00008 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00006 0.00000 0.00004 -0.00004 0.00000 -0.00008 0.00008 0.00000 0.00005 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00006 -0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00007 -0.00006 0.00007 -0.00007 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00007 0.00000 -0.00006 0.00021 0.00042 0.00042 0.00047 -0.00102 -0.00097 -0.00022 -0.00052 0.00122 0.00092 0.00028 0.00024 -0.00138 -0.00142 -0.00005 0.00005 -0.00020 -0.00009 0.00004 -0.00001 0.00001 0.00021 0.00016 0.00018 -0.00018 -0.00023 -0.00032 -0.00038 -0.00002 -0.00002 -0.00004 -0.00014 -0.00014 -0.00016 0.00007 0.00038 0.00017 0.00048 0.00001 0.00003 0.00002 0.00004 0.00006 0.00005 0.00004 0.00006 0.00005 0.00008 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 0.00010 0.00010 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 -0.00008 -0.00010 -0.00009 -0.00010 -0.00024 -0.00006 -0.00020 0.00001 0.00011 -0.00003 0.00007 -0.00003 0.00005 0.00012 0.00020 0.00003 0.00006 -0.00007 -0.00003 0.00004 0.00003 -0.00003 -0.00005 0.00004 0.00006 0.00000 0.00002 0.00151 0.00172 0.00155 0.00177 0.00164 0.00185 3.40861 2.64938 2.36315 2.37064 2.64219 2.74875 2.65494 1.88033 2.34291 2.72435 2.71659 2.69092 2.58366 2.83625 2.83767 2.83768 2.83609 2.93499 2.09100 2.09665 2.93494 2.09093 2.09658 2.93321 2.09397 2.08859 2.09373 2.08865 2.67340 2.66570 2.67147 2.06326 2.65223 2.68652 2.65239 2.06467 2.87790 2.09519 2.09593 2.03877 1.91385 1.91318 2.18303 2.18696 2.17995 1.90590 2.19702 2.17893 1.90473 2.19952 1.91824 1.92375 1.90612 1.94459 1.92861 1.84102 1.91629 1.92389 1.90985 1.94151 1.92874 1.84231 1.95287 1.90546 1.91323 1.90407 1.91921 1.86691 1.95479 1.90445 1.91305 1.90307 1.91922 1.86709 2.18906 2.24516 1.84829 2.18887 2.24253 1.85177 2.10653 2.11000 2.06651 2.10977 2.05999 2.11337 2.08623 2.06823 2.12846 2.17469 2.03263 2.07584 2.07445 2.09398 2.11455 2.08918 2.08356 2.11042 1.88337 1.94837 1.94650 1.89651 1.89727 1.89069 2.15935 1.87790 2.24594 0.03383 -3.11507 3.10620 -1.09418 1.02357 -0.00922 3.12801 3.06394 -0.04093 -0.08178 3.09654 -3.10047 0.03590 0.04526 -3.10156 2.22364 -0.93614 -0.92271 2.20070 0.02178 -3.12483 3.13770 -0.00891 0.23863 2.38852 -1.87978 -2.87304 -0.72314 1.29174 -3.07265 0.03063 0.04295 -3.13695 0.24245 2.38725 -1.87726 -2.89328 -0.74848 1.27019 3.11991 -0.01624 -0.02677 3.12026 -0.75849 1.35098 -2.89245 -2.89610 -0.78663 1.25312 1.34639 -2.82732 -0.78757 -0.76327 1.34549 -2.89841 -2.89763 -0.78887 1.25042 1.34508 -2.82934 -0.79006 1.06798 -1.04159 -3.08359 -1.04230 3.13132 1.08931 -3.08467 1.08895 -0.95306 3.13354 0.00274 0.00968 -3.12111 -0.04720 3.11914 3.07662 -0.04023 -3.12596 0.02311 0.00451 -3.12960 -3.08065 0.03923 0.03645 -3.12686 -0.01253 3.12127 3.12219 -0.02719 3.13189 -0.00194 0.01228 -3.12155 3.09289 -0.05335 0.97749 -2.16876 -1.07670 2.06024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003080 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.954748e-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 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 20 21 21 23 23 23 22 19 15 16 20 23 24 37 24 15 16 17 10 11 15 12 16 13 25 26 14 27 28 14 29 30 31 32 18 19 20 33 21 22 22 34 24 35 36 1.8037 1.402 1.2505 1.2545 1.3982 1.4546 1.4049 0.995 1.2398 1.4416 1.4376 1.4239 1.3672 1.5009 1.5016 1.5016 1.5008 1.5531 1.1065 1.1095 1.5531 1.1065 1.1095 1.5522 1.1081 1.1052 1.108 1.1053 1.4147 1.4106 1.4137 1.0918 1.4035 1.4216 1.4036 1.0926 1.5229 1.1087 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 24 15 15 16 10 10 11 9 9 12 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 3 3 8 4 4 8 8 8 18 17 17 20 2 2 17 5 5 18 19 19 22 1 1 20 5 5 5 24 24 35 6 6 7 5 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 23 23 23 24 24 24 23 37 16 17 17 11 15 15 12 16 16 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 8 9 9 8 10 10 18 19 19 20 33 33 17 21 21 18 22 22 22 34 34 20 21 21 24 35 36 35 36 36 7 23 23 116.8133 109.6546 109.6151 125.0787 125.306 124.9032 109.2004 125.8786 124.8411 109.1335 126.0247 109.9074 110.2227 109.2116 111.4192 110.4996 105.482 109.795 110.2305 109.4271 111.2406 110.5075 105.5572 111.889 109.1752 109.6212 109.0951 109.964 106.9661 112.0001 109.1169 109.6098 109.0372 109.9645 106.9766 125.4276 128.6345 105.8993 125.4109 128.4899 106.0985 120.6999 120.8896 118.4026 120.8782 118.0288 121.0899 119.5311 118.5005 121.9538 124.6011 116.4577 118.9399 118.8549 119.9779 121.1552 119.703 119.3773 120.9182 107.9081 111.6344 111.5223 108.6654 108.7019 108.3324 123.721 107.5968 128.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 23 23 20 20 20 37 37 16 16 17 17 15 15 17 17 15 15 16 16 11 11 15 15 10 10 10 15 15 15 10 10 11 11 9 9 9 16 16 16 9 9 12 12 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 8 8 19 19 8 8 18 18 17 17 33 33 2 2 17 17 5 5 18 18 19 19 34 34 5 5 35 35 36 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 20 20 23 23 23 24 24 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 18 22 24 35 36 7 23 3 9 3 9 4 10 4 10 18 19 18 19 12 16 12 16 13 25 26 13 25 26 3 8 3 8 14 27 28 14 27 28 4 8 4 8 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 20 33 20 33 2 21 2 21 5 22 5 22 22 34 22 34 1 21 1 21 1 20 1 20 6 7 6 7 6 1.9387 -178.4757 177.968 -62.692 58.6496 -0.5403 179.1979 175.5266 -2.3723 -4.6273 177.4738 -177.6311 2.0869 2.5233 -177.7587 127.3893 -53.6501 -52.7884 126.1723 1.2508 -179.0427 179.788 -0.5055 13.6697 136.853 -107.7039 -164.6253 -41.442 74.0011 -176.0401 1.7681 2.4793 -179.7125 13.8924 136.7803 -107.5573 -165.7646 -42.8768 72.7856 178.7542 -0.9522 -1.5437 178.7499 -43.4588 77.4038 -165.7263 -165.9368 -45.0742 71.7957 77.1403 -161.9972 -45.1272 -43.737 77.0851 -166.0724 -166.0266 -45.2045 71.6381 77.0627 -162.1152 -45.2727 61.1947 -59.6735 -176.6723 -59.7143 179.4174 62.4187 -176.7339 62.3978 -54.6009 179.5441 0.1708 0.5582 -178.8152 -2.7052 178.7069 176.2788 -2.3091 -179.1023 1.3216 0.2518 -179.3243 -176.5095 2.2441 2.0923 -179.154 -0.7205 178.8343 178.8898 -1.5554 179.4416 -0.1146 0.7032 -178.853 177.1235 -3.1555 55.9169 -124.3621 -61.7838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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12.059566 4.963840 3.105438 2.882566 2.804042 2.183289 2.181458 1.107953 4.486386 4.217603 6.322276 7.291219 6.953955 8.627210 8.339420 9.078905 9.607996 11.049970 3.862281 2.780129 2.450658 3.091527 3.093088 2.533041 0.000000 11.764884 7.748060 6.348326 5.350160 10.224027 11.147469 12.325300 5.777542 3.903623 3.442874 3.526797 2.187675 2.191444 1.105262 5.387435 4.815520 7.173501 7.901842 8.052196 9.296474 9.423497 9.971426 9.865078 11.219293 4.371793 3.925741 2.622258 2.447389 2.534142 2.495996 1.778840 0.000000 4.982361 4.580038 4.476415 2.805753 2.779881 4.543481 5.022391 2.667524 4.662986 4.260429 6.077527 5.379146 6.779248 6.694950 3.859619 2.958255 2.155267 1.091829 3.407837 2.187373 3.918839 3.442770 2.557542 4.063707 6.272931 6.738358 5.621498 5.333807 6.616576 7.857385 7.121638 7.492482 0.000000 2.923907 2.634275 4.956571 6.082548 4.575891 8.178034 7.093878 4.631517 6.575551 6.848868 7.735614 8.248372 9.049040 9.093039 5.210104 5.780059 3.444081 3.919734 2.166995 3.453709 1.092572 2.179570 5.858164 6.976597 7.884554 7.707997 8.340797 8.814052 9.403674 9.869796 8.938829 10.149570 5.011174 0.000000 4.962163 6.492531 6.306493 4.941972 2.129390 2.573239 3.197502 4.927256 6.789373 6.443304 8.096137 7.444406 8.740697 8.770723 5.940153 5.242672 4.207704 2.852907 5.160802 2.767654 5.136239 4.101085 1.108705 2.151568 8.104461 8.846469 7.720633 7.174635 8.381834 9.807522 9.317627 9.475555 2.343427 6.147474 0.000000 4.945309 6.398746 6.778939 4.189601 2.128330 2.621416 3.167608 4.879465 6.876762 6.242307 8.306350 7.096430 8.842759 8.558776 6.166790 4.874100 4.157547 2.820931 5.093940 2.737395 5.082695 4.065273 1.109118 2.152347 8.549535 8.981167 7.114082 6.887252 8.606670 9.943203 9.006814 9.220696 2.333228 6.089303 1.798031 0.000000 6.911870 9.705085 9.788980 7.511289 4.369957 0.995022 2.429727 8.193657 10.005839 9.407422 11.320146 10.111236 11.731080 11.559420 9.324207 8.189675 7.474106 6.066416 8.332585 5.622319 8.047140 6.766220 3.247405 1.975923 11.394204 12.124748 10.199005 9.645622 11.266126 12.815128 12.169708 12.082476 5.528473 8.944660 3.502399 3.532437 0.000000 0.3516135 0.1084112 0.0883267 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 78357 LenC2= 12215 LenP2D= 38111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.09D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1606.28413399649 -1606.07547475294 0.208659243548 -1606.61760698172 -0.542132228773 -1606.59393403445 0.023672947271 -1606.71638326900 -0.122449234555 -1606.76527162656 -0.048888357557 -1606.76694189449 -0.001670267931 -1606.76738445906 -0.000442564574 -1606.76750783059 -0.000123371523 -1606.76751310468 -0.000005274091 -1606.76749707694 0.000016027735 -1606.76750467071 -0.000007593766 -1606.76750069450 0.000003976207 -1606.76750548772 -0.000004793214 -1606.76750569653 -0.000000208815 -1606.76750570015 -0.000000003617 -1606.76750570074 -0.000000000589 -1606.76750570083 -0.000000000089 -1606.76750570082 0.000000000007 -1606.76750570 19 1.602215852069e+03 -8.103923921713e+03 2.732184680203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45606020e+00 -1.51610256e+00 -6.02025606e-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 17 9 8 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 0.036017959 0.012686332 -0.000624249 -0.018612113 0.028987318 -0.025001491 0.001606949 0.047995225 0.020466987 0.049986535 -0.036809325 -0.010442047 0.029240074 0.007979722 0.018361476 -0.010250680 -0.025163284 -0.017347743 0.028368783 0.016798700 0.015432981 0.057571925 0.022203684 -0.001118228 -0.022386358 0.006584767 0.002742709 -0.011526279 -0.020453362 -0.004128923 -0.003527622 0.000947114 0.001784645 -0.001599352 -0.003618634 -0.000938646 0.000162239 -0.002481057 0.000649127 -0.001684808 0.001781336 -0.000832012 -0.040303266 -0.012991435 0.002708589 -0.041582870 -0.007425686 0.000318860 -0.018820642 -0.013106801 0.002636399 -0.005448053 -0.000166369 0.002895674 0.031644661 -0.012405840 0.007791080 -0.013483899 -0.005888381 -0.004839295 -0.005098209 0.008167484 -0.000045525 -0.017731933 0.001572307 -0.001132737 -0.005789194 -0.008964219 -0.004412163 -0.012571629 0.010254790 0.005585092 0.000261273 0.007695997 0.002452467 -0.002706578 0.006877588 -0.004632820 0.005141050 -0.005552915 -0.002788660 0.002478242 -0.006959120 0.004615922 0.000839655 -0.001915030 0.006512129 -0.005940259 0.001387752 -0.000406126 -0.000893837 0.001889152 -0.006409381 -0.003420023 -0.005084696 0.000566486 -0.002095218 -0.003570266 -0.000551127 0.000876910 0.004095877 -0.001204578 -0.004586390 -0.009912803 -0.002840775 -0.004944594 -0.003241573 -0.006500843 0.010807550 -0.002194352 0.000676745 0.057571925 0.015250732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1606.81149296395 -1606.81155819970 -0.000065235758 -1606.81156006488 -0.000001865172 -1606.81155567845 0.000004386430 -1606.81169011105 -0.000134432604 -1606.81169402112 -0.000003910071 -1606.81169177856 0.000002242560 -1606.81169556941 -0.000003790850 -1606.81169587059 -0.000000301176 -1606.81169587530 -0.000000004716 -1606.81169587607 -0.000000000764 -1606.81169587613 -0.000000000066 -1606.81169587612 0.000000000014 -1606.81169588 13 1.600322740771e+03 -8.013663596504e+03 2.688197635093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.711303 -24.287869 -18.829178 -18.821618 -18.788319 -18.784367 -18.782118 -14.070664 -10.060218 -10.039118 -10.036425 -10.008057 -9.998597 -9.994969 -9.984244 -9.982497 -9.949298 -9.948828 -9.940793 -9.940095 -9.925711 -9.924837 -9.916131 -9.916051 -9.190107 -7.016390 -7.002116 -7.001237 -1.118452 -1.037616 -1.003957 -0.999320 -0.982562 -0.958783 -0.902456 -0.830390 -0.804893 -0.776032 -0.735663 -0.728831 -0.706234 -0.699593 -0.677025 -0.622298 -0.618295 -0.603080 -0.576460 -0.568829 -0.557752 -0.537122 -0.507909 -0.499406 -0.488707 -0.484348 -0.468228 -0.462506 -0.452839 -0.444644 -0.427503 -0.426682 -0.418758 -0.417524 -0.411274 -0.406637 -0.397757 -0.394242 -0.391678 -0.387436 -0.380697 -0.379888 -0.373678 -0.363478 -0.361408 -0.358230 -0.356935 -0.332652 -0.318348 -0.311712 -0.307515 -0.306314 -0.305587 -0.300755 -0.295093 -0.271692 -0.268956 -0.255842 -0.254199 -0.252716 -0.235585 -0.234254 -0.210370 -0.137131 -0.074122 -0.066298 -0.050600 -0.028762 -0.010465 0.011258 0.012533 0.034084 0.051982 0.072097 0.074004 0.076902 0.086809 0.091036 0.098260 0.102120 0.112301 0.125871 0.126878 0.136318 0.138378 0.146811 0.151571 0.154283 0.161312 0.164317 0.168635 0.170053 0.180613 0.184437 0.194492 0.195941 0.201724 0.210628 0.215067 0.225337 0.230018 0.233306 0.245209 0.245876 0.254519 0.261629 0.268062 0.268299 0.279428 0.281643 0.286305 0.289508 0.291953 0.294014 0.304579 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97487 1.00980 1.09472 0.92209 1.78523 1.79964 1.80235 0.22852 0.22730 0.22766 0.70224 0.88696 0.91482 0.61378 0.86743 0.96100 1.13099 0.86131 1.02718 0.91787 1.21141 1.32029 1.38415 0.39201 0.44154 0.49002 1.13256 0.85909 0.98230 0.85588 1.30172 1.03433 1.02693 0.41162 0.25220 0.30291 1.13255 0.85911 0.98014 0.85610 1.22418 1.12833 1.01390 0.34378 0.33430 0.30504 1.13233 0.85931 0.94812 0.90462 1.12139 1.00739 1.30291 0.32089 0.18067 0.44439 1.13237 0.85939 0.95339 0.89037 1.14507 1.04622 1.25354 0.36800 0.27405 0.50132 1.13258 0.85910 0.98420 0.84931 1.11235 1.23399 1.01943 0.23439 0.39394 0.36204 1.15917 0.83097 0.81633 0.75401 0.98018 1.02827 1.08599 0.17399 0.22929 0.31436 1.17438 0.81375 0.75014 0.50953 0.89506 0.86356 0.82455 -0.03471 -0.03237 0.08933 1.17438 0.81376 0.74923 0.50659 0.87752 0.88500 0.82289 -0.05262 -0.02078 0.09633 1.17423 0.81422 0.72281 0.64801 0.85978 0.90182 0.92719 0.10274 0.12647 0.21917 1.17423 0.81422 0.72290 0.64660 0.86303 0.89356 0.93116 0.07990 0.14570 0.22291 1.17429 0.81428 0.72178 0.63414 0.91046 0.86748 0.87627 0.21214 0.10204 0.10308 1.17429 0.81428 0.72182 0.63434 0.86133 0.91788 0.87514 0.10902 0.20872 0.09946 1.17456 0.81384 0.79326 0.26021 0.86697 0.83534 0.77600 0.17009 0.11114 0.12951 1.17457 0.81383 0.79285 0.26503 0.90535 0.80170 0.77035 0.12978 0.15428 0.14131 1.17426 0.81405 0.75294 0.33440 0.83941 0.90607 0.86172 -0.10170 -0.10407 0.17148 1.17427 0.81402 0.74631 0.55122 0.89290 0.93966 0.81641 0.02835 0.19341 0.26999 1.17445 0.81385 0.77456 0.33136 0.78510 0.86469 0.85611 -0.00340 0.01187 0.16970 1.17438 0.81397 0.77007 0.26643 0.82786 0.88254 0.84297 -0.00169 -0.25020 0.16014 1.17431 0.81408 0.74865 0.54393 0.89012 0.94620 0.80808 0.01815 0.16513 0.23141 1.17440 0.81394 0.73494 0.74750 0.80797 0.89510 0.85589 0.00550 0.07171 0.24192 1.17431 0.81416 0.74623 0.64171 0.92152 0.72572 0.97558 0.12913 0.03993 0.17235 1.17466 0.81392 0.80808 0.23346 0.91457 0.79039 0.72295 0.11783 0.09319 0.16840 0.50799 0.24002 0.50735 0.25177 0.50820 0.24016 0.50796 0.25556 0.51273 0.27464 0.51413 0.26568 0.51255 0.27225 0.51419 0.26671 0.51173 0.21116 0.50419 0.21124 0.50594 0.24329 0.50460 0.23389 0.47058 0.13658 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 Cl F O 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 0.013748 -0.176769 -0.159541 -0.177426 -0.222031 -0.423729 -0.181336 -0.372555 0.146775 0.147700 -0.496447 -0.494207 -0.415977 -0.416284 0.069084 0.050957 0.351429 -0.426546 0.221706 0.513552 -0.340058 -0.348863 -0.340639 0.162554 0.251985 0.240889 0.251644 0.236476 0.212637 0.220188 0.215199 0.219100 0.277101 0.284568 0.250768 0.261508 0.392839 0.00000 -1.83408685e+00 -1.91946541e+00 4.57028075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6618 -4.8788 1.1616 6.8472 -134.2171 -139.1091 -147.3080 -4.8942 4.9074 -8.4871 5.9943 1.1023 -7.0966 -4.8942 4.9074 -8.4871 -297.7691 -75.0832 56.9067 45.2790 -144.4660 42.3855 -15.6320 -20.2052 15.6260 -10.6823 -11062.0338 -2863.7906 -646.7277 -810.7103 214.8172 -498.0201 67.3698 90.1507 123.1108 -1904.4262 -1905.9061 -630.4475 -46.6675 79.7668 -128.0385 0 -1606.8116959 6.459E-9 1.292E-5 4.4565912,0.819566,-5.2761572,-3.638717,3.6485593,-6.3099494 C01 [X(C16H13Cl1F1N1O5)] -1.8340869 -1.9194654 0.4570281 @ 0.000009681 -0.000000241 0.000007346 0.000009195 -0.000002220 0.000001563 0.000009260 0.000000227 0.000007195 0.000010208 -0.000013850 0.000004116 -0.000011441 -0.000000916 0.000001141 0.000002002 0.000003617 -0.000004603 0.000002793 -0.000000658 0.000003573 0.000027496 -0.000061127 0.000050577 0.000009145 0.000013872 -0.000008397 -0.000017075 -0.000008138 0.000000697 -0.000004422 0.000001761 -0.000004270 0.000004456 0.000001111 0.000001660 0.000001257 -0.000003053 -0.000006125 -0.000002469 0.000003468 -0.000000855 -0.000034349 0.000001800 -0.000001379 0.000003374 0.000056391 -0.000031649 -0.000013469 0.000018141 -0.000023895 -0.000015448 0.000001196 -0.000003007 -0.000006656 0.000004376 0.000008353 0.000034533 -0.000009663 0.000000211 0.000010650 -0.000007352 0.000003730 -0.000014588 0.000002511 0.000006953 0.000011842 0.000016308 0.000000026 -0.000012126 -0.000008630 -0.000000415 -0.000000509 -0.000002605 0.000000744 0.000000302 0.000001331 0.000001717 -0.000000611 0.000003770 -0.000005053 0.000002616 -0.000000551 -0.000006495 -0.000000373 -0.000001487 -0.000003311 -0.000001188 0.000000637 -0.000004102 0.000000254 0.000003272 -0.000004438 -0.000000672 0.000002111 -0.000005101 0.000004056 -0.000000120 0.000005868 -0.000002020 0.000001884 0.000006791 -0.000007845 -0.000005286 0.000001828 -0.000009036 -0.000004831 -0.000001356 0.000001177 -0.000007054 0.000000358 340.62630319999977 AuxInfo=1/0/N:13,14,11,12,21,18,23,9,10,22,19,17,20,24,15,16,1,2,8,6,7,3,4,5/E:(1,2)(3,4)(8,9)(15,16)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:37ClFO1O1OOO1NC3C3CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s9;s4s8s10;s8;s17;s2s17;s5s18;s19;s1s20s21;s5;s6s7s23;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000092414 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13ClFNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.62630319999977 0 1 AuxInfo=1/0/N:13,14,11,12,21,18,23,9,10,22,19,17,20,24,15,16,1,2,8,6,7,3,4,5/E:(1,2)(3,4)(8,9)(15,16)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:37ClFO1O1OOO1NC3C3CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s9;s4s8s10;s8;s17;s2s17;s5s18;s19;s1s20s21;s5;s6s7s23;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29142.inp" -scrdir="/scratch/" chk=000092414-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092414 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 35 19 16 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 34.9688527 18.9984033 15.9949146 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 3 1 0 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 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| 0.000117 0.000039 0.059307 0.012944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2118.3313823695 274 640 274 91 91 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 37 37 37 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 0 340.62630319999977 AuxInfo=1/0/N:13,14,11,12,21,18,23,9,10,22,19,17,20,24,15,16,1,2,8,6,7,3,4,5/E:(1,2)(3,4)(8,9)(15,16)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:37ClFO1O1OOO1NC3C3CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s9;s4s8s10;s8;s17;s2s17;s5s18;s19;s1s20s21;s5;s6s7s23;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.183249 0.000000 6.870371 2.953929 0.000000 6.904420 4.657548 4.713787 0.000000 2.955255 5.606456 6.363112 5.184609 0.000000 6.360264 8.791173 8.822392 6.561229 3.625947 0.000000 4.697941 8.374294 8.998894 7.291302 2.777187 2.333438 0.000000 6.055538 2.833299 2.394206 2.393828 4.955937 7.206543 7.539193 0.000000 8.325913 4.233571 2.482645 3.552397 7.202020 9.012045 9.672264 2.349330 0.000000 8.334280 4.664156 3.549895 2.483834 6.917753 8.423734 9.238937 2.348507 1.367208 0.000000 9.648580 5.287461 3.171398 4.960896 8.611322 10.331895 11.065373 3.805345 1.500871 2.543648 0.000000 9.665661 6.041668 4.959012 3.173348 8.075609 9.158334 10.206177 3.805196 2.543625 1.501643 3.084004 0.000000 10.806046 6.610217 4.628356 5.282152 9.473567 10.760557 11.759282 4.784217 2.500445 2.848706 1.553117 2.574401 0.000000 10.795507 6.664673 5.286282 4.638965 9.396516 10.599017 11.624607 4.780224 2.846011 2.499332 2.572732 1.553096 1.552190 0.000000 6.976685 3.038544 1.250517 3.560664 6.107618 8.335617 8.706038 1.441648 1.501634 2.339774 2.673806 3.797121 3.937772 4.326809 0.000000 6.993247 3.971251 3.555486 1.254479 5.516759 7.206848 7.859575 1.437610 2.338072 1.500753 3.795037 2.675447 4.326138 3.939122 2.352991 0.000000 4.631651 2.430050 2.989762 2.991107 3.768317 6.521352 6.479225 1.423945 3.733945 3.734005 5.138642 5.139676 6.195433 6.186785 2.542733 2.541758 0.000000 4.105825 3.710087 4.113109 3.170695 2.489675 5.121566 5.114340 2.466975 4.731065 4.511747 6.160245 5.782628 7.060121 7.009306 3.669275 3.161161 1.414709 0.000000 4.079364 1.402007 3.220078 4.130287 4.206872 7.432563 6.978209 2.465757 4.487417 4.702293 5.752488 6.124007 6.981779 7.007553 3.166200 3.659611 1.410637 2.426892 0.000000 2.795668 4.212047 5.119984 4.388833 1.398250 4.785515 4.174225 3.763384 6.068198 5.896772 7.475491 7.163860 8.444358 8.395962 4.889533 4.516057 2.460212 1.413667 2.811373 0.000000 2.776230 2.411063 4.406454 5.144611 3.698734 7.236354 6.354333 3.760430 5.869176 6.043829 7.126543 7.445855 8.368157 8.391204 4.508075 4.885919 2.460738 2.827271 1.403484 2.457973 0.000000 1.803743 3.689796 5.218979 5.239587 2.397382 6.010335 4.969239 4.251852 6.531826 6.536717 7.877032 7.887007 9.008660 8.997240 5.211015 5.220840 2.827938 2.442231 2.416848 1.421639 1.403587 0.000000 4.403497 6.459717 6.758583 4.945109 1.454613 2.363630 2.493300 5.161608 7.214864 6.767238 8.606965 7.754242 9.267438 9.148753 6.336487 5.426227 4.274798 2.860637 5.085945 2.430212 4.887133 3.719259 0.000000 4.985227 7.878317 8.236322 6.315820 2.407799 1.404926 1.239817 6.683656 8.710701 8.224245 10.087717 9.131944 10.696079 10.557208 7.849532 6.893618 5.772925 4.363001 6.486925 3.713859 6.101424 4.798157 1.522913 0.000000 9.732359 5.575648 3.003560 5.619804 8.718586 10.417710 11.141024 4.176735 2.150607 3.337652 1.106511 3.994462 2.211725 3.527675 2.881133 4.418752 5.391497 6.350757 5.981126 7.614956 7.288184 8.005781 8.722032 10.176409 0.000000 9.884978 5.145274 3.386844 5.507414 9.144845 11.131039 11.706872 4.243491 2.139978 3.175335 1.109500 3.686209 2.202291 2.973260 3.068555 4.342445 5.495943 6.671816 5.865690 7.919825 7.233731 8.145505 9.281376 10.788146 1.763740 0.000000 9.728097 6.209913 5.633673 3.035470 8.187162 9.268181 10.263315 4.173503 3.337525 2.151352 3.993902 1.106473 3.527568 2.209420 4.425900 2.891353 5.379138 5.988115 6.296707 7.300834 7.564892 7.994280 7.883437 9.223254 4.977980 4.408558 0.000000 9.954775 6.770226 5.485206 3.355683 8.073194 8.719785 9.992461 4.251966 3.177101 2.143380 3.686032 1.109456 2.974576 2.202340 4.340882 3.065437 5.521492 5.927905 6.664752 7.313322 7.928755 8.200677 7.559839 8.855462 4.409424 4.478551 1.764555 0.000000 10.919634 7.111482 4.895445 5.366883 9.348712 10.317283 11.480064 4.977858 2.887630 3.112191 2.184157 2.807428 1.108077 2.182303 4.214135 4.484235 6.355971 7.038520 7.295006 8.433725 8.639779 9.135086 9.001897 10.370414 2.453887 3.091944 3.864351 2.783388 0.000000 11.759375 7.364162 5.345503 6.349218 10.528710 11.846633 12.841249 5.779083 3.442887 3.905187 2.187818 3.527972 1.105232 2.191415 4.814328 5.387130 7.175913 8.100881 7.864382 9.469896 9.254608 9.970146 10.351617 11.783386 2.626026 2.446677 4.370263 3.927167 1.778796 0.000000 10.857421 6.422375 5.391344 4.928843 9.717005 11.200725 12.059567 4.963841 3.105438 2.882566 2.804042 2.183290 2.181457 1.107953 4.486386 4.217603 6.322276 7.291220 6.953955 8.627210 8.339420 9.078905 9.607996 11.049971 3.862281 2.780129 2.450658 3.091527 3.093087 2.533041 0.000000 11.764884 7.748060 6.348325 5.350159 10.224027 11.147470 12.325300 5.777542 3.903623 3.442873 3.526797 2.187675 2.191443 1.105261 5.387434 4.815519 7.173501 7.901841 8.052196 9.296473 9.423496 9.971426 9.865077 11.219293 4.371793 3.925741 2.622258 2.447389 2.534141 2.495996 1.778840 0.000000 4.982361 4.580038 4.476415 2.805753 2.779881 4.543482 5.022391 2.667524 4.662987 4.260429 6.077528 5.379146 6.779248 6.694950 3.859619 2.958255 2.155266 1.091829 3.407836 2.187373 3.918838 3.442770 2.557542 4.063707 6.272931 6.738358 5.621498 5.333807 6.616576 7.857385 7.121638 7.492481 0.000000 2.923907 2.634275 4.956571 6.082548 4.575891 8.178035 7.093878 4.631518 6.575552 6.848869 7.735614 8.248372 9.049041 9.093040 5.210104 5.780060 3.444082 3.919735 2.166996 3.453709 1.092573 2.179571 5.858164 6.976598 7.884553 7.707997 8.340797 8.814052 9.403674 9.869796 8.938830 10.149570 5.011174 0.000000 4.962163 6.492531 6.306493 4.941972 2.129390 2.573240 3.197503 4.927256 6.789373 6.443304 8.096138 7.444406 8.740697 8.770723 5.940152 5.242672 4.207704 2.852907 5.160801 2.767655 5.136239 4.101085 1.108705 2.151569 8.104460 8.846469 7.720633 7.174635 8.381833 9.807521 9.317627 9.475554 2.343427 6.147474 0.000000 4.945310 6.398746 6.778940 4.189602 2.128331 2.621416 3.167609 4.879465 6.876763 6.242308 8.306351 7.096430 8.842759 8.558775 6.166790 4.874101 4.157547 2.820931 5.093940 2.737395 5.082695 4.065273 1.109119 2.152348 8.549535 8.981166 7.114082 6.887251 8.606670 9.943202 9.006814 9.220695 2.333228 6.089303 1.798032 0.000000 6.911870 9.705085 9.788980 7.511290 4.369957 0.995021 2.429727 8.193658 10.005840 9.407423 11.320147 10.111236 11.731081 11.559421 9.324207 8.189676 7.474106 6.066416 8.332586 5.622320 8.047141 6.766220 3.247406 1.975923 11.394204 12.124749 10.199005 9.645622 11.266127 12.815127 12.169708 12.082476 5.528474 8.944661 3.502400 3.532438 0.000000 C16H13ClFNO5 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 0 340.62630319999977 AuxInfo=1/0/N:13,14,11,12,21,18,23,9,10,22,19,17,20,24,15,16,1,2,8,6,7,3,4,5/E:(1,2)(3,4)(8,9)(15,16)(22,23)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:37ClFO1O1OOO1NC3C3CCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s3s8s9;s4s8s10;s8;s17;s2s17;s5s18;s19;s1s20s21;s5;s6s7s23;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3516134 0.1084112 0.0883267 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= 78357 LenC2= 12215 LenP2D= 38111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.09D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1606.34338086975 -1606.03880473617 0.304576133581 -1606.64844562239 -0.609640886218 -1606.60833021924 0.040115403147 -1606.74266692965 -0.134336710415 -1606.80954378568 -0.066876856024 -1606.81099454414 -0.001450758464 -1606.81130049776 -0.000305953615 -1606.81142041880 -0.000119921040 -1606.81142560295 -0.000005184157 -1606.81162847344 -0.000202870484 -1606.81163139159 -0.000002918154 -1606.81162932922 0.000002062370 -1606.81163498401 -0.000005654793 -1606.81163517659 -0.000000192571 -1606.81163518184 -0.000000005254 -1606.81163518238 -0.000000000544 -1606.81163518254 -0.000000000157 -1606.81163518254 0.000000000002 -1606.81163518 19 1.600323180752e+03 -8.013664167589e+03 2.688197969285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.80D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.71D+02 3.57D+00. 111 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.00D+00 1.48D-01. 111 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.59D-03 5.65D-03. 94 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 7.16D-07 7.72D-05. 21 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 7.96D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.28D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.852 12.410 208.861 8.921 -15.440 130.710 467.630 3.323 444.241 36.455 -87.039 279.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4811S 2017-06-20T01:45:55.000+02:00 -100.71129 -24.28786 -18.82918 -18.82162 -18.78832 -18.78437 -18.78212 -14.07066 -10.06022 -10.03912 -10.03643 -10.00805 -9.99859 -9.99497 -9.98424 -9.98248 -9.94929 -9.94882 -9.94078 -9.94009 -9.92571 -9.92483 -9.91613 -9.91605 -9.19009 -7.01637 -7.00210 -7.00122 -1.11845 -1.03762 -1.00396 -0.99932 -0.98256 -0.95878 -0.90246 -0.83038 -0.80489 -0.77602 -0.73566 -0.72883 -0.70623 -0.69959 -0.67702 -0.62230 -0.61829 -0.60308 -0.57646 -0.56883 -0.55775 -0.53712 -0.50791 -0.49940 -0.48870 -0.48434 -0.46823 -0.46250 -0.45284 -0.44464 -0.42750 -0.42668 -0.41876 -0.41752 -0.41127 -0.40664 -0.39775 -0.39424 -0.39168 -0.38744 -0.38069 -0.37989 -0.37368 -0.36348 -0.36141 -0.35823 -0.35694 -0.33264 -0.31835 -0.31171 -0.30752 -0.30632 -0.30558 -0.30075 -0.29509 -0.27168 -0.26895 -0.25584 -0.25420 -0.25271 -0.23558 -0.23426 -0.21037 -0.13713 -0.07412 -0.06630 -0.05059 -0.02875 -0.01047 0.01126 0.01253 0.03409 0.05199 0.07210 0.07401 0.07690 0.08681 0.09104 0.09826 0.10212 0.11230 0.12587 0.12688 0.13632 0.13838 0.14681 0.15157 0.15429 0.16131 0.16433 0.16863 0.17006 0.18061 0.18444 0.19449 0.19594 0.20173 0.21065 0.21507 0.22535 0.23003 0.23332 0.24521 0.24590 0.25453 0.26163 0.26808 0.26831 0.27945 0.28165 0.28632 0.28951 0.29194 0.29402 0.30460 0.31815 0.32824 0.33115 0.33661 0.34316 0.35323 0.35540 0.35678 0.36598 0.36800 0.37373 0.37602 0.38253 0.38965 0.39931 0.40802 0.41380 0.41680 0.42453 0.42814 0.43937 0.44742 0.45168 0.47659 0.48107 0.48262 0.49118 0.49653 0.49923 0.51045 0.51444 0.51946 0.53445 0.54349 0.56628 0.58024 0.58632 0.59096 0.59394 0.61207 0.61699 0.62255 0.62663 0.64893 0.68099 0.68134 0.69610 0.72372 0.73123 0.73414 0.74775 0.75734 0.76014 0.76460 0.78004 0.78762 0.81582 0.84312 0.84529 0.86460 0.86916 0.87309 0.88040 0.90161 0.90638 0.92524 0.93897 0.95065 0.95478 0.96384 0.96636 0.97247 0.98309 1.00554 1.02451 1.03847 1.05261 1.06664 1.07429 1.08118 1.08267 1.09023 1.10508 1.12058 1.13809 1.14282 1.17133 1.17766 1.19517 1.23385 1.25321 1.27012 1.31034 1.38357 1.40222 1.43019 1.48111 1.55783 1.64225 1.66329 1.72206 1.78284 1.95946 5.87157 5.90512 5.90759 8.83051 22.23626 22.34402 22.37249 22.49128 22.51296 22.53169 22.54719 22.56243 22.57185 22.59123 22.62554 22.64762 22.65977 22.67301 22.75616 22.75882 31.51645 41.42878 41.49564 41.51827 41.53834 41.54322 52.98760 217.73459 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 Cl F O 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 0.013759 -0.176771 -0.159524 -0.177377 -0.222026 -0.423707 -0.181332 -0.372476 0.146794 0.147601 -0.496313 -0.494126 -0.415921 -0.416364 0.069038 0.050897 0.351508 -0.426541 0.221639 0.513542 -0.339873 -0.348966 -0.340692 0.162566 0.251954 0.240840 0.251629 0.236458 0.212602 0.220164 0.215196 0.219109 0.277081 0.284523 0.250765 0.261510 0.392834 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 24 Cl F O O O O O N C C C C C C C C C C C C C C C C 0.013759 -0.176771 -0.159524 -0.177377 -0.222026 -0.030873 -0.181332 -0.372476 0.146794 0.147601 -0.003518 -0.006039 0.016845 0.017942 0.069038 0.050897 0.351508 -0.149461 0.221639 0.513542 -0.055350 -0.348966 0.171582 0.162566 0.00000 1.96600702e+00 1.82722726e+00 2.32151476e-01 2.88851999e+02 1.24098725e+01 2.08860557e+02 8.92050749e+00 -1.54398811e+01 1.30709894e+02 -4.5174 -0.0022 -0.0020 0.0004 2.9592 5.4722 20.2475 26.6584 31.5549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2085 26.6185 31.5394 39.9800 53.3536 69.8237 99.7506 113.8035 123.2709 129.9882 133.4049 176.6401 188.2343 193.4183 211.5017 222.9569 244.2693 265.4014 273.9814 302.3890 323.2831 334.0546 394.6830 402.0042 429.3201 449.9680 456.8304 465.1166 489.1905 515.2221 532.2134 541.7561 581.7683 594.5753 622.8641 628.5977 646.8317 668.9257 701.8852 710.8899 734.4916 742.9808 750.2062 796.3268 817.7776 844.1607 850.1436 859.5041 864.9143 879.8631 895.7472 947.2334 955.7874 1006.7383 1015.0777 1034.4577 1055.4008 1062.4597 1076.9100 1079.5714 1095.7068 1124.7456 1154.3870 1168.9030 1205.5700 1209.7661 1230.1287 1230.4511 1243.5785 1258.9755 1265.3211 1266.6062 1330.8457 1337.8683 1340.3057 1353.3934 1372.1816 1386.3483 1391.2061 1407.1699 1446.4341 1451.5810 1451.8137 1469.3557 1471.1679 1496.4261 1595.5049 1607.9987 1627.4944 1668.5566 1678.7280 1709.2291 2967.4379 2974.3650 2974.6475 2987.8264 2991.3333 3026.4414 3032.3665 3033.9459 3055.4323 3061.6671 3185.9730 3188.7072 3528.2654 7.0484 10.6913 6.1758 10.0535 6.5431 7.7413 3.8001 3.7852 5.8125 2.9795 8.5781 9.4320 9.7883 11.0753 8.8977 6.1715 3.3781 6.8139 1.9332 10.4817 5.7617 7.2406 10.0373 9.0532 3.4901 2.9355 3.1766 6.3248 9.0528 1.7484 6.4133 3.1888 4.5050 6.2321 7.7191 1.5292 9.3262 7.1212 3.4764 4.1424 4.7648 4.2394 7.3715 6.0699 1.7389 1.8801 2.5122 1.4670 2.8202 4.0732 1.5516 6.6839 2.6375 1.8813 4.5059 7.6125 3.1861 2.6943 3.3418 2.1983 1.9705 1.1536 2.1581 1.8145 2.7263 1.0819 1.3625 1.5580 1.4733 1.9665 3.3231 1.2793 1.3459 1.4891 6.0933 1.6751 3.1981 3.1310 3.0690 6.2996 1.1097 1.1239 1.0775 1.0908 1.0883 3.6005 10.6489 7.2630 12.7748 8.5480 12.3693 9.4302 1.0554 1.0651 1.0653 1.0663 1.0610 1.1043 1.0931 1.0942 1.0980 1.1039 1.0916 1.0932 1.0644 0.0017 0.0045 0.0036 0.0095 0.0110 0.0222 0.0223 0.0289 0.0520 0.0297 0.0899 0.1734 0.2043 0.2441 0.2345 0.1808 0.1188 0.2828 0.0855 0.5647 0.3548 0.4761 0.9212 0.8620 0.3790 0.3502 0.3906 0.8062 1.2764 0.2735 1.0703 0.5514 0.8984 1.2981 1.7644 0.3560 2.2990 1.8774 1.0091 1.2334 1.5145 1.3788 2.4444 2.2678 0.6852 0.7894 1.0698 0.6385 1.2430 1.8579 0.7335 3.5334 1.4196 1.1234 2.7355 4.7996 2.0910 1.7919 2.2834 1.5095 1.3939 0.8598 1.6944 1.4607 2.3346 0.9329 1.2148 1.3898 1.3424 1.8364 3.1347 1.2092 1.4045 1.5704 6.4493 1.8077 3.5478 3.5455 3.4997 7.3495 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