Gaussian 09 GINC-KIMIK2068 CBGUSER 000188644 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 335.69749999999976 0 1 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18804.inp" -scrdir="/scratch/" chk=000188644.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188644 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 35 32 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 R41 R42 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 9 17 7 8 7 12 10 17 15 18 16 24 11 13 10 11 14 25 15 26 27 14 28 29 30 31 32 33 34 35 36 19 20 21 37 22 38 23 39 23 40 1.7237 1.7491 1.8444 1.4551 1.3761 1.4286 1.4375 1.3853 1.4483 1.4617 1.3783 1.5142 1.1068 1.4062 1.4126 1.4051 1.3849 1.398 1.0922 1.5282 1.1087 1.1063 1.394 1.0902 1.0878 1.1048 1.1032 1.0983 1.1026 1.096 1.1017 1.1018 1.4001 1.4122 1.3997 1.0851 1.3894 1.089 1.3943 1.0911 1.4031 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 7 7 10 15 3 3 3 4 4 16 3 3 11 2 2 10 5 5 9 8 8 9 4 4 4 15 15 26 8 8 14 10 10 13 6 6 6 12 12 30 7 7 7 32 32 33 2 2 2 5 5 35 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 8 12 17 18 4 16 24 16 24 24 11 13 13 10 11 11 9 14 14 9 25 25 15 26 27 26 27 27 14 28 28 13 29 29 12 30 31 30 31 31 32 33 34 33 34 34 5 35 36 35 36 36 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 21 22 22 91.757 121.352 116.783 112.1391 118.2243 105.9089 103.9529 111.5956 105.1576 112.4443 116.8462 125.0919 112.4518 122.447 110.2445 128.4625 121.2929 117.4453 120.4814 122.0731 116.663 121.8287 121.5078 110.5201 101.8447 110.7707 111.4881 112.2378 109.515 120.1321 118.8435 121.0244 117.3915 120.7982 121.8103 103.7841 108.7665 108.6464 111.8928 112.4206 110.9828 111.1246 110.6846 111.3858 107.0006 108.9979 107.4773 108.4013 111.6143 111.6379 106.1018 106.2396 112.46 125.2564 112.6552 122.0876 118.5579 121.8931 119.549 118.7798 119.8838 121.3352 119.3911 120.1129 120.496 119.1754 120.5247 120.2999 119.1537 118.8381 122.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 8 8 8 7 7 12 12 12 7 7 7 17 17 10 10 10 18 18 18 15 15 3 3 3 4 4 4 24 24 24 3 3 13 13 3 3 11 11 2 2 11 11 2 2 10 10 5 5 9 9 4 4 4 26 26 26 27 27 27 8 8 28 28 6 6 20 20 6 6 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 17 17 17 7 7 7 8 8 7 7 7 12 12 12 10 10 17 17 17 15 15 15 18 18 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 11 5 35 36 4 16 24 11 13 3 16 24 15 26 27 9 14 2 35 36 12 30 31 19 20 32 33 34 32 33 34 32 33 34 9 25 9 25 14 28 14 28 5 14 5 14 8 25 8 25 13 29 13 29 6 30 31 6 30 31 6 30 31 10 29 10 29 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 1 22 1 22 1 21 1 21 0.7072 -179.4294 -1.0431 -117.5439 115.639 -97.1182 152.3351 25.5508 -4.6716 176.4262 89.1084 -161.1987 -33.0196 75.8622 -165.5743 -49.1771 -0.6559 179.5381 1.1226 121.1286 -118.9874 -179.756 60.9795 -59.9376 -1.622 178.7081 -52.3813 66.3641 -174.1233 -163.477 -44.7317 74.781 71.0413 -170.2133 -50.7007 -178.8184 1.4577 -0.0207 -179.7446 178.768 -1.2137 -0.1676 179.8508 -0.1818 179.6209 179.9434 -0.2539 -179.6243 0.1006 0.2257 179.9506 179.8558 -0.0944 0.0591 -179.8912 -90.0917 27.0108 152.6922 157.396 -85.5015 40.1799 34.1104 151.2129 -83.1057 0.1441 -179.9062 -179.8746 0.0751 -179.5946 0.4236 0.0459 -179.9359 179.6402 -0.7634 -0.0418 179.5547 0.0237 -179.9809 -179.9941 0.0013 -0.0318 179.8961 -179.6221 0.3058 179.9445 -0.099 -0.051 179.9056 -179.9403 0.1031 0.1317 -179.825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 16290 NPrTT= 81535 LenC2= 13615 LenP2D= 41809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.25D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00279 0.00408 0.00889 0.01076 0.01213 0.01729 0.01908 0.01953 0.01988 0.01996 0.02014 0.02035 0.02066 0.02071 0.02079 0.02093 0.02104 0.02109 0.02114 0.02133 0.02137 0.02144 0.02163 0.02172 0.03357 0.04460 0.05472 0.05644 0.05790 0.05907 0.05916 0.06003 0.06314 0.07329 0.08569 0.09758 0.10138 0.11218 0.11244 0.11562 0.11793 0.13419 0.14772 0.15699 0.15983 0.15997 0.16000 0.16003 0.16012 0.16022 0.16054 0.16186 0.16321 0.18470 0.19732 0.20550 0.21987 0.22038 0.22522 0.22625 0.23019 0.23627 0.23700 0.24346 0.24635 0.24654 0.25001 0.25229 0.25713 0.27835 0.28107 0.29827 0.31410 0.31806 0.32389 0.32795 0.33081 0.33173 0.33325 0.33451 0.33477 0.33505 0.33787 0.33920 0.34216 0.34608 0.34669 0.34705 0.34795 0.34931 0.35057 0.35383 0.35904 0.36657 0.37264 0.39470 0.40361 0.41203 0.41824 0.42150 0.42677 0.43577 0.44950 0.45299 0.45625 0.45933 0.46120 0.46557 0.47331 0.48930 0.49696 0.50751 0.87150 RFO step: Lambda=-7.54019234D-07. 1 2 3 0.00243746 0.00001088 0.00000000 0.00000357 0.00000309 0.00000309 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 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.44870 3.47030 3.63688 2.81573 2.67233 2.73655 2.77834 2.68068 2.76388 2.78880 2.66024 2.87597 2.09178 2.68903 2.67489 2.67238 2.65370 2.65128 2.06694 2.88694 2.08664 2.08966 2.67201 2.06612 2.06594 2.09385 2.09840 2.08381 2.08301 2.08485 2.07483 2.08572 2.67693 2.67860 2.67314 2.06573 2.66096 2.06807 2.65553 2.06691 2.66573 2.06650 1.51241 2.09575 2.03305 1.92047 2.05803 1.90573 1.88518 1.89950 1.85878 1.94034 1.97259 2.15741 2.01421 2.11084 1.95075 2.21561 2.11544 2.02396 2.14494 2.11276 2.05620 2.12067 2.10607 1.96631 1.82825 1.93904 1.89129 1.94206 1.89135 2.10365 2.06986 2.10966 2.06725 2.09823 2.11767 1.89122 1.91851 1.90846 1.91518 1.92069 1.90971 1.91991 1.90917 1.92469 1.90179 1.90592 1.90209 1.88134 1.91269 1.88570 1.89151 1.92103 1.96969 2.16678 2.01620 2.10021 2.08717 2.12179 2.07422 2.09494 2.08670 2.10152 2.08399 2.09725 2.10195 2.07897 2.10005 2.10416 2.08197 2.08013 2.12109 0.24215 -2.95569 -0.42172 -2.47686 1.65376 -2.14923 2.11933 -0.02832 0.56080 -2.62152 1.16987 -3.08182 -0.92610 1.57214 -2.65893 -0.62044 -0.34678 2.85347 0.50688 2.57564 -1.54590 -3.13980 1.05056 -1.04619 -0.05184 3.08832 -1.07498 1.01336 3.10499 -3.12018 -1.03185 1.05979 1.02750 3.11584 -1.07571 3.11648 -0.00153 0.01778 -3.10023 -3.10574 0.04040 -0.00369 -3.14073 0.00275 3.08685 -3.08628 -0.00218 -3.09542 0.02280 -0.01491 3.10331 3.09653 -0.05492 0.01650 -3.13495 -1.34125 0.75366 2.85600 2.92742 -1.26086 0.84148 0.84969 2.94460 -1.23625 -0.01352 3.13805 3.12342 -0.00820 -3.14011 0.00007 0.00298 -3.14003 3.13996 -0.00983 -0.00300 3.13039 -0.00071 3.14079 -3.14093 0.00057 0.00075 3.13929 -3.13258 0.00596 -3.14040 -0.00155 0.00128 3.14013 3.14039 0.00154 0.00186 -3.13699 0.00002 -0.00010 0.00010 0.00016 -0.00008 0.00002 0.00004 -0.00011 -0.00012 0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00004 0.00001 0.00007 0.00006 0.00002 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 -0.00033 -0.00019 0.00007 -0.00001 -0.00006 0.00004 -0.00002 0.00013 -0.00005 -0.00003 -0.00017 0.00017 0.00000 0.00004 0.00000 -0.00005 -0.00005 0.00004 0.00001 0.00004 -0.00006 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00006 0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00005 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00013 -0.00001 0.00002 0.00008 0.00005 -0.00010 -0.00002 0.00000 -0.00007 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 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0.00009 -0.00024 0.00026 0.00029 -0.00013 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00009 -0.00002 -0.00006 0.00047 0.00060 -0.00143 -0.00163 -0.00137 -0.00344 -0.00400 -0.00355 0.00561 0.00418 -0.00132 -0.00098 -0.00091 0.00031 0.00029 0.00048 -0.00181 -0.00130 0.00206 0.00215 0.00235 0.00066 0.00060 0.00031 -0.00158 -0.00059 0.00063 0.00075 0.00086 0.00040 0.00052 0.00063 0.00009 0.00021 0.00032 -0.00086 -0.00054 0.00064 0.00095 0.00083 0.00089 -0.00058 -0.00052 0.00061 0.00011 0.00048 -0.00002 -0.00048 -0.00081 -0.00034 -0.00067 -0.00046 -0.00021 0.00009 0.00033 0.00201 0.00199 0.00193 0.00157 0.00154 0.00148 0.00170 0.00168 0.00161 0.00021 -0.00004 0.00015 -0.00010 0.00052 0.00059 -0.00052 -0.00045 -0.00050 -0.00049 0.00045 0.00046 0.00023 0.00009 0.00017 0.00002 -0.00009 -0.00008 -0.00010 -0.00009 0.00004 0.00013 0.00019 0.00027 -0.00011 -0.00020 -0.00013 -0.00021 0.00018 -0.00031 0.00071 0.00066 -0.00016 -0.00001 0.00005 -0.00026 -0.00056 -0.00001 0.00008 -0.00029 -0.00005 -0.00006 0.00013 -0.00001 0.00015 0.00011 0.00003 -0.00012 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00008 0.00004 0.00008 0.00000 0.00003 0.00003 0.00001 0.00000 0.00001 0.00004 0.00000 0.00002 0.00006 0.00000 0.00002 0.00000 -0.00021 -0.00070 -0.00039 0.00018 -0.00008 -0.00017 0.00017 -0.00023 0.00056 -0.00001 -0.00031 -0.00044 0.00045 -0.00006 0.00020 -0.00004 -0.00014 -0.00024 0.00016 0.00006 0.00013 -0.00028 0.00013 0.00036 0.00056 -0.00030 -0.00058 -0.00012 0.00010 -0.00001 -0.00024 0.00025 0.00002 -0.00008 0.00007 0.00029 -0.00015 0.00026 0.00015 -0.00080 0.00024 -0.00007 0.00017 -0.00006 -0.00005 -0.00007 0.00007 -0.00025 -0.00014 -0.00012 0.00036 0.00035 -0.00022 -0.00004 0.00000 0.00005 -0.00001 -0.00010 0.00011 -0.00003 -0.00004 0.00007 -0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00006 -0.00006 0.00000 -0.00003 0.00014 -0.00033 -0.00054 -0.00011 -0.00280 -0.00347 -0.00306 0.00472 0.00343 -0.00236 -0.00195 -0.00196 0.00082 0.00065 0.00094 -0.00079 -0.00032 0.00068 0.00058 0.00077 0.00117 0.00090 0.00053 -0.00192 -0.00109 -0.00013 -0.00013 0.00003 -0.00031 -0.00031 -0.00014 -0.00050 -0.00050 -0.00034 -0.00050 0.00065 0.00084 0.00199 0.00049 0.00066 -0.00077 -0.00060 0.00038 -0.00008 0.00022 -0.00024 -0.00053 -0.00168 -0.00034 -0.00149 -0.00018 0.00000 0.00032 0.00051 0.00325 0.00334 0.00323 0.00272 0.00281 0.00270 0.00304 0.00312 0.00301 0.00017 -0.00001 0.00000 -0.00019 0.00046 0.00058 -0.00041 -0.00029 -0.00044 -0.00042 0.00036 0.00038 0.00017 0.00007 0.00005 -0.00005 -0.00007 -0.00012 -0.00009 -0.00014 0.00003 0.00012 0.00014 0.00022 -0.00009 -0.00017 -0.00004 -0.00012 3.44888 3.46999 3.63759 2.81639 2.67217 2.73654 2.77839 2.68042 2.76332 2.78879 2.66032 2.87568 2.09174 2.68897 2.67502 2.67237 2.65385 2.65139 2.06697 2.88682 2.08665 2.08967 2.67198 2.06616 2.06593 2.09382 2.09848 2.08385 2.08309 2.08484 2.07486 2.08576 2.67694 2.67860 2.67315 2.06577 2.66095 2.06809 2.65559 2.06691 2.66575 2.06650 1.51220 2.09505 2.03266 1.92065 2.05796 1.90556 1.88535 1.89926 1.85934 1.94033 1.97228 2.15697 2.01466 2.11078 1.95095 2.21557 2.11530 2.02373 2.14510 2.11282 2.05633 2.12038 2.10621 1.96667 1.82881 1.93873 1.89071 1.94194 1.89145 2.10364 2.06962 2.10991 2.06726 2.09814 2.11773 1.89150 1.91836 1.90872 1.91533 1.91990 1.90994 1.91985 1.90934 1.92463 1.90174 1.90585 1.90216 1.88109 1.91255 1.88559 1.89187 1.92138 1.96947 2.16674 2.01620 2.10025 2.08716 2.12169 2.07434 2.09491 2.08667 2.10158 2.08398 2.09730 2.10191 2.07899 2.10007 2.10413 2.08203 2.08007 2.12109 0.24212 -2.95555 -0.42205 -2.47741 1.65365 -2.15203 2.11586 -0.03138 0.56551 -2.61808 1.16750 -3.08376 -0.92806 1.57295 -2.65829 -0.61951 -0.34757 2.85315 0.50756 2.57622 -1.54513 -3.13863 1.05146 -1.04566 -0.05376 3.08724 -1.07511 1.01323 3.10503 -3.12050 -1.03215 1.05965 1.02700 3.11535 -1.07604 3.11598 -0.00088 0.01862 -3.09824 -3.10525 0.04106 -0.00446 -3.14133 0.00313 3.08677 -3.08607 -0.00242 -3.09596 0.02111 -0.01526 3.10182 3.09635 -0.05492 0.01683 -3.13444 -1.33799 0.75700 2.85923 2.93014 -1.25805 0.84418 0.85273 2.94772 -1.23324 -0.01334 3.13804 3.12342 -0.00838 -3.13965 0.00065 0.00257 -3.14032 3.13952 -0.01025 -0.00264 3.13077 -0.00054 3.14086 -3.14088 0.00052 0.00068 3.13917 -3.13267 0.00582 -3.14037 -0.00144 0.00142 3.14035 3.14030 0.00137 0.00182 -3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000047 0.008701 0.002434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110524e-06 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 R41 R42 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 9 17 7 8 7 12 10 17 15 18 16 24 11 13 10 11 14 25 15 26 27 14 28 29 30 31 32 33 34 35 36 19 20 21 37 22 38 23 39 23 40 1.825 1.8364 1.9246 1.49 1.4141 1.4481 1.4702 1.4186 1.4626 1.4758 1.4077 1.5219 1.1069 1.423 1.4155 1.4142 1.4043 1.403 1.0938 1.5277 1.1042 1.1058 1.414 1.0933 1.0932 1.108 1.1104 1.1027 1.1023 1.1033 1.098 1.1037 1.4166 1.4175 1.4146 1.0931 1.4081 1.0944 1.4052 1.0938 1.4106 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 7 7 10 15 3 3 3 4 4 16 3 3 11 2 2 10 5 5 9 8 8 9 4 4 4 15 15 26 8 8 14 10 10 13 6 6 6 12 12 30 7 7 7 32 32 33 2 2 2 5 5 35 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 8 12 17 18 4 16 24 16 24 24 11 13 13 10 11 11 9 14 14 9 25 25 15 26 27 26 27 27 14 28 28 13 29 29 12 30 31 30 31 31 32 33 34 33 34 34 5 35 36 35 36 36 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 21 22 22 86.6549 120.0779 116.4852 110.0348 117.9167 109.1902 108.0127 108.8332 106.5003 111.1731 113.0211 123.6106 115.4056 120.9421 111.7699 126.9454 121.2061 115.9646 122.8961 121.0524 117.8116 121.5053 120.6691 112.6611 104.7508 111.0986 108.3628 111.2719 108.3662 120.5305 118.5943 120.8746 118.4446 120.2195 121.3334 108.3587 109.9223 109.3467 109.7316 110.0477 109.4181 110.0029 109.3875 110.2767 108.9648 109.2014 108.9815 107.7926 109.5893 108.0428 108.3755 110.067 112.8547 124.1473 115.5197 120.3329 119.5863 121.5694 118.8443 120.0311 119.5593 120.408 119.4039 120.1633 120.4328 119.116 120.3242 120.5595 119.2878 119.1824 121.5296 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 17 17 9 9 9 8 8 8 7 7 12 12 12 7 7 7 17 17 10 10 10 18 18 18 15 15 3 3 3 4 4 4 24 24 24 3 3 13 13 3 3 11 11 2 2 11 11 2 2 10 10 5 5 9 9 4 4 4 26 26 26 27 27 27 8 8 28 28 6 6 20 20 6 6 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 17 17 17 7 7 7 8 8 7 7 7 12 12 12 10 10 17 17 17 15 15 15 18 18 16 16 16 16 16 16 16 16 16 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 11 5 35 36 4 16 24 11 13 3 16 24 15 26 27 9 14 2 35 36 12 30 31 19 20 32 33 34 32 33 34 32 33 34 9 25 9 25 14 28 14 28 5 14 5 14 8 25 8 25 13 29 13 29 6 30 31 6 30 31 6 30 31 10 29 10 29 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 1 22 1 22 1 21 1 13.8741 -169.3488 -24.163 -141.9138 94.7533 -123.1418 121.4286 -1.6228 32.1314 -150.2018 67.0284 -176.5751 -53.0618 90.0767 -152.3457 -35.5488 -19.869 163.492 29.0421 147.5736 -88.5738 -179.8973 60.1927 -59.9424 -2.9702 176.9479 -61.5919 58.0611 177.903 -178.7734 -59.1204 60.7215 58.8717 178.5247 -61.6334 178.5614 -0.0877 1.0187 -177.6303 -177.9458 2.3148 -0.2113 -179.9507 0.1576 176.8636 -176.8311 -0.125 -177.3548 1.3061 -0.8545 177.8063 177.4182 -3.1467 0.9455 -179.6194 -76.8479 43.1813 163.6365 167.7286 -72.2422 48.213 48.6838 168.713 -70.8318 -0.7745 179.797 178.9589 -0.4696 -179.915 0.0038 0.1706 -179.9106 179.9065 -0.5632 -0.172 179.3583 -0.041 179.9539 -179.962 0.0328 0.0429 179.8679 -179.4834 0.3415 -179.9317 -0.0891 0.0734 179.9161 179.931 0.0882 0.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.69749999999976 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.673750 0.000000 9.356731 5.285154 0.000000 8.689314 6.173144 2.301676 0.000000 10.296546 2.680638 5.500128 7.011915 0.000000 5.848727 4.545039 4.005019 3.082214 6.474828 0.000000 8.374284 5.662333 1.455060 1.428611 6.466505 3.104160 0.000000 9.189341 4.065727 1.376100 3.199348 4.130574 3.990291 2.468690 0.000000 8.418121 1.749050 3.678454 4.915902 2.384902 4.149466 4.322892 2.375470 0.000000 9.786008 2.595079 4.114863 5.693372 1.385289 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0.26493 0.50547 0.24411 0.51241 0.27288 0.51290 0.21731 0.51305 0.21777 0.51886 0.22138 0.51369 0.23332 0.51338 0.23265 0.51278 0.22899 -1.3450 0.1951 -1.3749 1.9332 -154.4272 -145.3622 -146.5508 -15.2873 6.9149 -0.0569 -5.6471 3.4179 2.2293 -15.2873 6.9149 -0.0569 56.0071 56.5729 -102.2178 42.0702 87.7360 -67.6271 11.7470 48.4726 -20.7562 6.5557 -9314.0545 -4107.9606 -918.0826 -483.0537 723.7246 -570.0709 263.0964 555.0397 177.1603 -2277.7193 -1785.5620 -825.3707 92.0468 183.2244 -141.6695 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 0 335.69749999999976 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.628293 0.000000 9.824427 5.402640 0.000000 8.888096 6.511073 2.394940 0.000000 10.309048 2.750150 5.627915 7.517555 0.000000 6.033405 4.714519 4.045851 3.079953 6.727864 0.000000 8.902701 5.793583 1.490022 1.448120 6.562607 3.250385 0.000000 9.574523 4.182105 1.414134 3.514577 4.216529 4.144950 2.516344 0.000000 8.593406 1.836406 3.746925 5.281264 2.401817 4.357074 4.404360 2.421049 0.000000 9.927961 2.701586 4.211863 6.161899 1.418556 5.695471 5.182529 2.801379 1.414160 0.000000 8.370230 2.905925 2.500480 3.882045 3.709622 3.352130 3.028711 1.422974 1.404277 2.455540 0.000000 8.339802 5.967904 2.998859 1.470235 7.249789 2.435565 2.481459 3.714732 4.990183 6.001816 3.704461 0.000000 10.790400 4.629040 2.391849 4.738674 3.745416 5.537153 3.717716 1.415491 2.806192 2.420228 2.469771 4.993636 0.000000 10.961279 4.048846 3.706049 5.955738 2.478420 6.203676 4.927161 2.456906 2.452570 1.402998 2.865439 6.019298 1.413967 0.000000 6.916096 5.875222 4.142103 2.495237 7.672452 1.475770 3.314723 4.613276 5.319674 6.550015 4.165922 1.527704 5.992293 6.850269 0.000000 9.733412 7.010311 2.436962 2.380151 7.539519 4.508206 1.521897 3.544671 5.558802 6.158434 4.278403 3.758478 4.430435 5.703728 4.524466 0.000000 9.242215 1.924555 6.256110 7.844217 1.462583 6.481902 6.923833 4.868894 2.581444 2.360727 3.972976 7.476266 4.756521 3.683869 7.606481 7.961256 0.000000 4.628880 4.978795 5.367515 4.369086 7.345643 1.407738 4.495660 5.336769 5.089473 6.492519 4.346743 3.755065 6.690332 7.198035 2.470817 5.596596 6.827073 0.000000 4.114647 6.245140 6.499116 5.094619 8.691844 2.495423 5.512907 6.621210 6.458397 7.863731 5.698409 4.402425 7.999908 8.558259 2.897531 6.514648 8.130199 1.416571 0.000000 4.109298 4.270994 5.788412 5.288232 6.767737 2.389609 5.051445 5.465230 4.711074 6.094977 4.289291 4.816207 6.697427 6.978292 3.742824 6.085234 6.036238 1.417455 2.458446 0.000000 2.795419 6.827582 7.768411 6.457211 9.430290 3.765223 6.771911 7.782235 7.332731 8.745118 6.746931 5.810714 9.127233 9.566947 4.311292 7.696726 8.680701 2.446709 1.414565 2.830848 0.000000 2.798383 5.084308 7.180269 6.606977 7.691382 3.693654 6.398022 6.822117 5.850307 7.193900 5.604803 6.126218 8.006495 8.180904 4.916312 7.333084 6.758864 2.447405 2.837582 1.408118 2.457208 0.000000 1.824974 6.317819 8.044187 7.089342 8.974742 4.208875 7.131630 7.851468 7.059439 8.439017 6.691505 6.524709 9.113988 9.386120 5.124674 8.038420 8.063125 2.803906 2.434664 2.430175 1.405245 1.410644 0.000000 7.930598 5.044535 2.123748 2.116663 6.139165 2.552645 1.106923 2.562340 3.869680 4.841255 2.559239 2.726276 3.880778 4.867226 3.081376 2.204327 6.288709 3.655178 4.800075 4.033651 5.966390 5.365871 6.184487 0.000000 7.439342 3.111028 2.788147 3.413483 4.576450 2.271994 2.799695 2.201797 2.176070 3.447422 1.093779 3.066227 3.466584 3.958735 3.216698 4.171735 4.573356 3.266668 4.607483 3.348832 5.683231 4.717888 5.711223 2.109517 0.000000 9.048454 6.881479 3.702546 2.051233 8.068368 3.377294 3.319427 4.534645 5.904102 6.832002 4.660422 1.104203 5.691562 6.755526 2.148487 4.406589 8.369504 4.584560 4.991165 5.756916 6.399458 7.008946 7.263766 3.754944 4.100127 0.000000 8.562057 5.162662 2.608796 2.134215 6.285456 2.616806 2.624716 2.994659 4.122039 5.068704 2.929744 1.105803 4.204815 5.117591 2.186879 4.073656 6.585936 3.975995 4.832849 4.822819 6.193645 6.181840 6.747082 2.790803 2.469488 1.792074 0.000000 11.698635 5.721995 2.565569 4.928335 4.655133 6.259539 3.956365 2.163425 3.899124 3.421157 3.447541 5.378787 1.093342 2.186628 6.542366 4.381086 5.765244 7.486243 8.748754 7.593870 9.931861 8.927248 9.994246 4.370501 4.355273 5.949371 4.691257 0.000000 11.978517 4.863923 4.582309 6.905192 2.735432 7.295096 5.870316 3.454550 3.441795 2.169696 3.958590 7.014713 2.191390 1.093246 7.910158 6.513691 4.116236 8.287469 9.649359 8.033812 10.647210 9.205219 10.434906 5.884169 5.051768 7.691653 6.104917 2.543551 0.000000 6.872440 6.789896 4.685336 2.637623 8.606707 2.126021 3.584727 5.348025 6.220269 7.448158 5.010660 2.169000 6.738892 7.687378 1.108019 4.491988 8.516740 2.767027 2.835835 4.100250 4.192660 5.130275 5.148491 3.410774 4.057277 2.565194 3.092114 7.203181 8.743631 0.000000 6.857065 6.079495 4.956937 3.430663 7.998460 2.120546 4.321428 5.303369 5.742131 6.982033 4.741514 2.174854 6.627047 7.377383 1.110427 5.586876 7.876135 2.757374 2.864274 4.060232 4.206505 5.093902 5.134308 4.099470 3.806800 2.412470 2.603477 7.219505 8.423256 1.810760 0.000000 9.990743 6.865737 2.693214 3.349071 7.156167 5.049227 2.163389 3.482686 5.376337 5.823265 4.259182 4.615301 4.144345 5.317780 5.324504 1.102706 7.600993 6.053626 7.093572 6.303243 8.187418 7.509592 8.354104 2.541314 4.341697 5.356366 4.752401 4.074352 6.050762 5.369221 6.390172 0.000000 10.703342 7.759085 2.654409 2.610163 8.066368 5.267125 2.155213 3.948996 6.195445 6.658530 4.911618 4.024860 4.645668 6.014357 5.033819 1.102281 8.638491 6.447062 7.295301 7.046384 8.541092 8.325336 8.981143 3.102016 4.902752 4.433589 4.349029 4.358193 6.727689 4.991727 6.027916 1.794721 0.000000 9.318734 7.551328 3.406306 2.637249 8.355376 4.512082 2.167278 4.463795 6.268744 7.005527 4.977418 4.015093 5.454359 6.677226 4.485443 1.103253 8.635257 5.423231 6.176023 5.973571 7.287985 7.113857 7.686048 2.563039 4.667182 4.631303 4.561235 5.469303 7.524800 4.195185 5.578702 1.798154 1.795353 0.000000 9.595109 2.515221 7.188500 8.718431 2.087371 7.211933 7.885265 5.802749 3.491785 3.235997 4.881516 8.224077 5.652799 4.509707 8.305151 8.984916 1.097953 7.475233 8.704588 6.671100 9.177270 7.276821 8.526293 7.256174 5.421095 9.063906 7.296481 6.641021 4.815271 9.257394 8.454161 8.664948 9.641167 9.657848 0.000000 9.186953 2.497585 6.566785 8.169274 2.113083 6.795933 7.122864 5.213169 3.073022 2.863271 4.359720 7.953656 5.093967 4.060394 8.024849 8.010569 1.103717 7.048222 8.372411 6.110486 8.837253 6.733251 8.099788 6.418060 4.932864 8.915660 7.148458 6.063088 4.443966 8.848416 8.397556 7.529785 8.756293 8.630912 1.834402 0.000000 4.960557 6.968543 6.575137 4.862201 9.299128 2.788865 5.555270 6.883859 7.010153 8.386300 6.116942 4.106838 8.282742 8.962861 2.594195 6.528840 8.861161 2.196135 1.093138 3.458108 2.165162 3.930557 3.418571 5.032260 5.032362 4.479215 4.704739 8.944740 10.051699 2.321403 2.399569 7.249238 7.183748 6.152637 9.439826 9.175344 0.000000 4.975580 3.394165 5.227426 5.182149 5.775282 2.583546 4.677201 4.712601 3.770528 5.115024 3.483580 4.825788 5.846905 6.028307 4.055019 5.717092 5.063972 2.176548 3.445611 1.094378 3.925149 2.177254 3.427837 3.611795 2.700674 5.854246 4.646623 6.782996 7.061295 4.553384 4.494860 5.782425 6.697806 5.762313 5.778681 5.085837 4.360244 0.000000 2.924865 7.865898 8.665522 7.167930 10.483383 4.666993 7.621298 8.762273 8.383798 9.797762 7.767601 6.497758 10.125297 10.602742 4.970997 8.496734 9.730250 3.440371 2.179940 3.924586 1.093762 3.446230 2.174419 6.885707 6.691594 6.954122 6.968840 10.901735 11.686425 4.715103 4.745123 9.052502 9.292164 8.013731 10.190513 9.905588 2.491536 5.018898 0.000000 2.929876 5.012620 7.716307 7.405711 7.564479 4.564485 7.027172 7.209180 5.975776 7.228437 5.947814 6.991369 8.279583 8.300440 5.880738 7.908363 6.494291 3.441016 3.931106 2.175671 3.446050 1.093545 2.180453 5.948278 5.197350 7.925272 6.949729 9.237610 9.269630 6.139736 6.091487 7.946382 8.939950 7.733261 6.965091 6.337303 5.024035 2.514170 4.346318 0.000000 0.2607256 0.1220246 0.0885877 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 81535 LenC2= 13468 LenP2D= 41090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1815.19666793345 -1815.29282554227 -0.096157608824 -1815.53192059735 -0.239095055073 -1815.53229110396 -0.000370506614 -1815.56425902693 -0.031967922964 -1815.56557687327 -0.001317846349 -1815.56565841001 -0.000081536731 -1815.56568008655 -0.000021676540 -1815.56568260159 -0.000002515042 -1815.56562974096 0.000052860623 -1815.56563646141 -0.000006720441 -1815.56563588123 0.000000580175 -1815.56563658198 -0.000000700752 -1815.56563659589 -0.000000013912 -1815.56563659625 -0.000000000357 -1815.56563659630 -0.000000000045 -1815.56563659624 0.000000000053 -1815.56563660 17 1.810038242506e+03 -8.601577239288e+03 2.812395193714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. -5.29155916e-01 7.67539338e-02 -5.40910348e-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 40 17 16 8 8 8 8 6 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 -0.035007732 -0.026300889 0.019166280 -0.044777648 -0.027238308 -0.000573613 0.001892887 0.009209649 0.010180940 -0.009143974 0.015623434 0.001278457 0.013672551 -0.002864827 -0.001884297 0.006622588 0.004221067 -0.003016778 0.010490821 0.015438558 0.002196470 0.013882735 -0.000525327 -0.000566437 0.022152208 0.006692440 -0.000760203 0.009266383 0.015314352 0.001397600 -0.009065158 0.005358962 0.003832230 -0.004301639 0.008796347 -0.017588443 0.000025480 0.004578775 0.000368509 0.001514540 -0.004320230 -0.000824374 0.007776560 -0.007179976 -0.004453995 -0.003818957 0.004148772 0.010338610 0.020302468 -0.015508685 -0.003026295 0.006928949 -0.007708151 0.006844662 -0.000033111 0.003761445 -0.003049934 -0.001398173 0.001064024 -0.001069540 -0.006008861 0.002289418 -0.002120579 0.001701898 -0.006629268 0.005162863 0.017917105 0.013067298 -0.009506231 0.000059975 0.003946501 0.002926863 0.001681154 -0.001334226 -0.001833260 -0.002881095 -0.006834104 -0.000722426 -0.004976088 -0.002084460 -0.003710447 -0.000436851 0.002163994 0.000554813 0.003108236 -0.001236229 -0.000413276 0.000213860 0.004771814 -0.003847319 -0.002184867 0.001142785 -0.003668203 -0.000076621 -0.002624145 0.003010661 0.000916707 -0.003035200 -0.003885905 -0.005259998 0.000275198 0.001093239 -0.005043240 -0.004420541 0.001342238 -0.005005120 -0.004129161 -0.001315519 -0.000987723 0.004255692 -0.003238235 0.002605206 -0.000631590 0.000283555 -0.002104759 -0.000107405 0.000069429 -0.000220698 -0.001407802 0.001027888 0.044777648 0.009140765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1815.59307823404 -1815.59339500627 -0.000316772226 -1815.59339560056 -0.000000594288 -1815.59339725845 -0.000001657889 -1815.59354825465 -0.000150996202 -1815.59355251592 -0.000004261271 -1815.59355105661 0.000001459304 -1815.59355284558 -0.000001788969 -1815.59355288399 -0.000000038403 -1815.59355288431 -0.000000000325 -1815.59355288441 -0.000000000103 -1815.59355288447 -0.000000000053 -1815.59355288 12 1.808661422755e+03 -8.501333219178e+03 2.763151777090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704135 -88.103976 -18.812563 -18.808699 -18.785970 -18.778678 -10.006224 -9.991782 -9.983942 -9.973915 -9.969518 -9.969496 -9.968367 -9.962571 -9.948402 -9.930984 -9.929501 -9.928531 -9.924180 -9.917351 -9.915302 -9.909429 -9.890447 -9.183143 -7.704956 -7.008933 -6.995102 -6.994885 -5.727827 -5.724170 -5.713725 -0.989889 -0.988527 -0.978280 -0.931907 -0.814229 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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 Cl S O O O O C 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 -0.013941 0.244173 -0.250768 -0.216965 -0.237900 -0.308975 0.005218 0.398782 -0.456831 0.438257 -0.361842 -0.354987 -0.403001 -0.334113 -0.281691 -0.714720 -0.542265 0.415762 -0.354672 -0.353128 -0.198147 -0.190724 -0.170861 0.237242 0.298475 0.228028 0.250112 0.261057 0.258782 0.232929 0.221512 0.226132 0.250425 0.214713 0.269795 0.269179 0.259762 0.252991 0.253968 0.258235 0.00000 -18.77868 -10.00622 -9.99178 -9.98394 -9.97391 -9.96952 -9.96950 -9.96837 -9.96257 -9.94840 -9.93098 -9.92950 -9.92853 -9.92418 -9.91735 -9.91530 -9.90943 -9.89045 -9.18314 -7.70496 -7.00893 -6.99510 -6.99488 -5.72783 -5.72417 -5.71373 -0.98989 -0.98853 -0.97828 -0.93191 -0.81423 -0.78992 -0.76693 -0.73758 -0.72736 -0.70285 -0.69529 -0.67705 -0.67431 -0.65695 -0.60306 -0.59766 -0.57322 -0.56341 -0.55181 -0.54405 -0.52993 -0.50565 -0.48272 -0.47738 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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0.00448 -0.00386 -0.00931 -0.00312 -0.08764 0.00873 -0.00073 0.00724 -0.04979 -0.00593 -0.01073 -0.05409 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22403 0.97454 1.01048 1.08716 0.92874 1.79247 1.79448 1.80062 0.22812 0.22814 0.22788 0.79241 0.81609 0.89188 0.76849 0.81352 0.93879 0.74107 1.22730 0.97841 1.00726 1.08188 0.87629 1.79474 1.78904 1.81094 0.21142 0.21250 0.20925 0.65226 0.57696 0.85597 0.51403 0.34318 0.92335 1.13235 0.85934 0.94178 0.92027 1.10180 1.07248 1.25144 0.27182 0.28791 0.45121 1.13239 0.85936 0.94692 0.89900 1.21596 1.15488 1.04648 0.38673 0.37043 0.22948 1.13238 0.85931 0.95029 0.90269 1.13813 0.96207 1.31571 0.34762 0.17761 0.45602 1.13231 0.85939 0.93876 0.91786 1.14217 1.08822 1.20440 0.37960 0.27403 0.37714 1.17460 0.81395 0.76581 0.53212 0.70998 0.95410 0.80077 0.07109 0.11542 0.03666 1.17445 0.81403 0.77226 0.30963 0.92673 0.78104 0.82258 -0.17402 -0.02267 0.20736 1.17437 0.81391 0.73262 0.71366 0.88611 0.87518 0.83075 0.02142 0.07295 0.27935 1.17440 0.81396 0.77058 0.28676 0.90645 0.79019 0.85443 -0.17496 -0.07982 0.18794 1.17427 0.81400 0.74359 0.54676 0.95780 0.88339 0.80935 0.20685 0.02870 0.25668 1.17437 0.81406 0.74102 0.65466 0.90271 0.89146 0.80595 0.10694 0.15614 0.09283 1.17434 0.81413 0.74839 0.55420 0.90460 0.93252 0.78872 0.09460 0.12629 0.25190 1.17434 0.81415 0.74961 0.53355 0.94370 0.89917 0.78638 0.15829 0.01452 0.24944 1.17442 0.81414 0.74966 0.61026 0.93008 0.79701 0.86075 0.11208 0.07747 0.12870 1.17421 0.81429 0.72805 0.68263 0.93368 0.89852 0.89637 0.21333 0.17136 0.17425 1.17451 0.81410 0.74446 0.77049 0.71251 0.86399 0.97415 0.08930 0.12357 0.24345 1.17446 0.81405 0.77674 0.28497 0.84612 0.84039 0.84561 -0.03600 -0.03490 0.08500 1.17432 0.81417 0.74871 0.51891 0.89354 0.89643 0.84740 0.01601 0.18450 0.24211 1.17434 0.81409 0.75117 0.55157 0.94465 0.86072 0.82157 0.16316 0.09022 0.18280 1.17438 0.81407 0.75218 0.53660 0.94621 0.85567 0.81194 0.16553 0.01656 0.13101 1.17439 0.81410 0.75521 0.51607 0.89331 0.89359 0.82638 -0.07237 0.18092 0.20782 1.17448 0.81403 0.74770 0.64817 0.84597 0.83658 0.85797 -0.02761 0.05703 0.16441 0.51676 0.25449 0.50668 0.18772 0.51240 0.25849 0.51001 0.25193 0.51098 0.23037 0.51084 0.23417 0.51064 0.26125 0.51123 0.27586 0.50769 0.27412 0.50592 0.25064 0.50725 0.26879 0.51144 0.22240 0.51144 0.22096 0.51553 0.23114 0.51005 0.23521 0.51144 0.23426 0.51105 0.23011 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 40 Cl S O O O O C 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 -0.061661 0.194141 -0.290390 -0.241629 -0.241836 -0.313891 0.025501 0.388634 -0.400330 0.470082 -0.421396 -0.340141 -0.389701 -0.323155 -0.254574 -0.686700 -0.510524 0.403553 -0.336114 -0.354301 -0.204161 -0.189413 -0.118729 0.228745 0.305595 0.229117 0.238060 0.258647 0.254997 0.228112 0.212912 0.218189 0.243442 0.223955 0.266157 0.267594 0.253332 0.254736 0.254303 0.258842 0.00000 -1.92554031e-01 2.51193815e-01 -9.90050366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4894 0.6385 -0.2516 0.8429 -154.1616 -147.7515 -146.5000 -14.9289 13.4157 -3.7411 -4.6905 1.7195 2.9710 -14.9289 13.4157 -3.7411 84.9445 68.2613 -66.0057 55.9281 113.8339 -48.4934 11.9151 62.1953 -1.9055 -0.1996 -9687.9816 -4638.3975 -796.8915 -697.8838 687.3305 -761.6185 254.4753 459.9287 211.0644 -2491.8604 -1828.0868 -882.1369 88.5223 209.9667 -198.8824 0 -1815.5935529 4.95E-9 6.3E-5 -3.4873067,1.2784079,2.2088988,-11.0993084,9.9742083,-2.7814131 C01 [X(C17H17Cl1O4S1)] -0.192554 0.2511938 -0.099005 @ -0.000010140 -0.000017777 0.000005745 -0.000066212 0.000131544 0.000009117 0.000139145 -0.000079322 -0.000203982 -0.000009106 -0.000038027 -0.000004850 -0.000206512 0.000038987 0.000072815 0.000043701 0.000050149 0.000087386 -0.000113478 0.000116584 0.000196055 -0.000045708 0.000127779 0.000149792 -0.000036915 -0.000225446 -0.000035172 0.000092136 -0.000089165 -0.000021295 -0.000000503 0.000058766 0.000006145 -0.000042826 0.000057316 -0.000049153 0.000083832 -0.000095166 -0.000027786 -0.000010115 0.000064219 0.000019662 0.000008409 -0.000039721 -0.000024074 -0.000004204 -0.000087609 -0.000018701 0.000244144 0.000077047 -0.000037018 0.000013997 -0.000032959 -0.000072306 -0.000022214 0.000009763 0.000031320 -0.000013508 -0.000028845 0.000019642 0.000019530 0.000029255 -0.000025912 0.000030520 0.000028655 -0.000009522 -0.000045462 -0.000033624 0.000013934 -0.000000503 0.000004600 0.000006605 -0.000018892 0.000038188 -0.000057282 -0.000039804 -0.000032496 -0.000016496 -0.000004469 -0.000024982 0.000017913 -0.000023259 0.000031295 0.000001085 0.000000605 -0.000016704 -0.000002058 0.000017738 0.000008178 0.000000026 0.000042715 0.000014047 -0.000048018 0.000006504 -0.000003272 0.000009410 0.000010634 0.000015744 -0.000003594 -0.000004468 -0.000006710 0.000002367 -0.000028316 -0.000034840 0.000017601 -0.000012965 -0.000041021 0.000004328 0.000010259 0.000018012 -0.000015430 0.000008792 0.000011644 -0.000002663 -0.000003909 -0.000001242 0.000002547 -0.000009172 -0.000002845 0.000001818 335.69749999999976 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000188644 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.69749999999976 0 1 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19743.inp" -scrdir="/scratch/" chk=000188644-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 000188644 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 35 32 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000260 0.000066 0.075024 0.027226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.692783e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2113.9264573470 280 644 280 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 335.69749999999976 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.628292 0.000000 9.824427 5.402639 0.000000 8.888096 6.511073 2.394940 0.000000 10.309048 2.750150 5.627915 7.517556 0.000000 6.033405 4.714518 4.045851 3.079954 6.727864 0.000000 8.902701 5.793582 1.490022 1.448121 6.562607 3.250385 0.000000 9.574523 4.182105 1.414133 3.514577 4.216529 4.144950 2.516344 0.000000 8.593406 1.836406 3.746925 5.281264 2.401817 4.357074 4.404360 2.421049 0.000000 9.927961 2.701586 4.211863 6.161900 1.418556 5.695471 5.182528 2.801379 1.414160 0.000000 8.370230 2.905925 2.500480 3.882046 3.709623 3.352130 3.028711 1.422974 1.404277 2.455540 0.000000 8.339802 5.967903 2.998859 1.470235 7.249789 2.435565 2.481459 3.714732 4.990183 6.001815 3.704461 0.000000 10.790400 4.629040 2.391849 4.738675 3.745416 5.537153 3.717716 1.415492 2.806192 2.420228 2.469771 4.993637 0.000000 10.961279 4.048846 3.706049 5.955739 2.478420 6.203676 4.927161 2.456906 2.452571 1.402999 2.865439 6.019298 1.413967 0.000000 6.916097 5.875221 4.142102 2.495237 7.672452 1.475770 3.314724 4.613276 5.319674 6.550014 4.165922 1.527704 5.992294 6.850269 0.000000 9.733412 7.010311 2.436962 2.380152 7.539519 4.508207 1.521897 3.544671 5.558802 6.158434 4.278403 3.758478 4.430435 5.703728 4.524467 0.000000 9.242215 1.924556 6.256110 7.844217 1.462583 6.481902 6.923832 4.868894 2.581445 2.360727 3.972977 7.476266 4.756521 3.683869 7.606481 7.961257 0.000000 4.628880 4.978794 5.367515 4.369086 7.345643 1.407738 4.495660 5.336769 5.089472 6.492519 4.346743 3.755066 6.690332 7.198035 2.470818 5.596597 6.827073 0.000000 4.114648 6.245140 6.499115 5.094619 8.691845 2.495423 5.512907 6.621210 6.458397 7.863731 5.698409 4.402424 7.999908 8.558259 2.897531 6.514649 8.130200 1.416571 0.000000 4.109299 4.270993 5.788411 5.288232 6.767737 2.389609 5.051444 5.465229 4.711073 6.094976 4.289290 4.816206 6.697426 6.978291 3.742823 6.085233 6.036238 1.417455 2.458446 0.000000 2.795420 6.827582 7.768410 6.457211 9.430290 3.765223 6.771910 7.782235 7.332731 8.745118 6.746931 5.810714 9.127233 9.566947 4.311292 7.696727 8.680701 2.446708 1.414565 2.830848 0.000000 2.798383 5.084308 7.180268 6.606977 7.691382 3.693654 6.398021 6.822117 5.850306 7.193900 5.604802 6.126218 8.006495 8.180904 4.916311 7.333085 6.758864 2.447405 2.837582 1.408118 2.457208 0.000000 1.824975 6.317819 8.044186 7.089342 8.974742 4.208874 7.131629 7.851467 7.059438 8.439016 6.691505 6.524708 9.113988 9.386119 5.124674 8.038420 8.063125 2.803905 2.434663 2.430175 1.405244 1.410644 0.000000 7.930598 5.044535 2.123748 2.116664 6.139165 2.552645 1.106923 2.562340 3.869680 4.841255 2.559239 2.726276 3.880778 4.867226 3.081376 2.204328 6.288710 3.655178 4.800075 4.033650 5.966390 5.365871 6.184486 0.000000 7.439343 3.111027 2.788147 3.413483 4.576450 2.271994 2.799695 2.201797 2.176069 3.447421 1.093779 3.066227 3.466584 3.958735 3.216698 4.171736 4.573356 3.266668 4.607484 3.348832 5.683231 4.717888 5.711223 2.109518 0.000000 9.048455 6.881479 3.702546 2.051233 8.068368 3.377295 3.319427 4.534644 5.904102 6.832002 4.660422 1.104203 5.691562 6.755526 2.148487 4.406589 8.369505 4.584561 4.991165 5.756915 6.399458 7.008946 7.263766 3.754944 4.100127 0.000000 8.562057 5.162662 2.608795 2.134215 6.285455 2.616806 2.624716 2.994658 4.122039 5.068704 2.929743 1.105803 4.204814 5.117590 2.186879 4.073656 6.585935 3.975996 4.832849 4.822818 6.193645 6.181840 6.747082 2.790803 2.469487 1.792075 0.000000 11.698634 5.721995 2.565569 4.928336 4.655133 6.259539 3.956365 2.163424 3.899124 3.421157 3.447541 5.378787 1.093341 2.186627 6.542366 4.381086 5.765243 7.486243 8.748754 7.593870 9.931861 8.927247 9.994245 4.370501 4.355273 5.949371 4.691257 0.000000 11.978517 4.863924 4.582309 6.905192 2.735432 7.295097 5.870316 3.454551 3.441795 2.169696 3.958590 7.014713 2.191390 1.093247 7.910158 6.513691 4.116237 8.287470 9.649360 8.033812 10.647210 9.205219 10.434906 5.884170 5.051768 7.691653 6.104917 2.543550 0.000000 6.872441 6.789896 4.685336 2.637623 8.606707 2.126022 3.584727 5.348025 6.220269 7.448158 5.010661 2.169001 6.738893 7.687378 1.108020 4.491988 8.516741 2.767027 2.835835 4.100250 4.192660 5.130275 5.148490 3.410774 4.057278 2.565194 3.092115 7.203181 8.743631 0.000000 6.857066 6.079494 4.956936 3.430662 7.998460 2.120546 4.321428 5.303369 5.742131 6.982032 4.741514 2.174853 6.627047 7.377383 1.110426 5.586876 7.876135 2.757375 2.864274 4.060231 4.206505 5.093902 5.134307 4.099470 3.806799 2.412470 2.603477 7.219505 8.423256 1.810760 0.000000 9.990743 6.865736 2.693214 3.349072 7.156167 5.049228 2.163388 3.482686 5.376336 5.823264 4.259182 4.615301 4.144344 5.317779 5.324504 1.102706 7.600993 6.053626 7.093572 6.303243 8.187418 7.509592 8.354104 2.541314 4.341697 5.356366 4.752401 4.074351 6.050761 5.369222 6.390172 0.000000 10.703342 7.759084 2.654409 2.610163 8.066368 5.267125 2.155212 3.948996 6.195445 6.658530 4.911618 4.024860 4.645669 6.014357 5.033819 1.102281 8.638491 6.447062 7.295300 7.046383 8.541092 8.325335 8.981142 3.102016 4.902752 4.433588 4.349028 4.358193 6.727689 4.991727 6.027915 1.794721 0.000000 9.318734 7.551327 3.406306 2.637249 8.355376 4.512082 2.167278 4.463795 6.268743 7.005527 4.977418 4.015093 5.454359 6.677226 4.485444 1.103253 8.635257 5.423232 6.176023 5.973570 7.287985 7.113857 7.686047 2.563039 4.667182 4.631303 4.561235 5.469303 7.524800 4.195185 5.578702 1.798154 1.795353 0.000000 9.595108 2.515222 7.188500 8.718431 2.087371 7.211933 7.885265 5.802750 3.491785 3.235997 4.881516 8.224077 5.652799 4.509707 8.305151 8.984917 1.097953 7.475233 8.704588 6.671100 9.177270 7.276821 8.526292 7.256174 5.421095 9.063906 7.296480 6.641020 4.815272 9.257394 8.454160 8.664947 9.641167 9.657848 0.000000 9.186953 2.497585 6.566785 8.169274 2.113083 6.795933 7.122864 5.213169 3.073022 2.863271 4.359721 7.953656 5.093967 4.060394 8.024849 8.010570 1.103717 7.048222 8.372412 6.110485 8.837253 6.733251 8.099788 6.418060 4.932864 8.915660 7.148458 6.063087 4.443966 8.848416 8.397556 7.529785 8.756293 8.630912 1.834402 0.000000 4.960558 6.968542 6.575137 4.862201 9.299128 2.788864 5.555270 6.883858 7.010153 8.386299 6.116942 4.106837 8.282742 8.962861 2.594194 6.528840 8.861161 2.196135 1.093138 3.458108 2.165162 3.930557 3.418570 5.032260 5.032362 4.479215 4.704739 8.944739 10.051699 2.321403 2.399569 7.249238 7.183747 6.152636 9.439825 9.175344 0.000000 4.975580 3.394165 5.227426 5.182149 5.775283 2.583546 4.677201 4.712601 3.770527 5.115024 3.483580 4.825788 5.846905 6.028307 4.055018 5.717092 5.063972 2.176547 3.445611 1.094377 3.925148 2.177254 3.427836 3.611796 2.700674 5.854246 4.646623 6.782996 7.061296 4.553384 4.494859 5.782425 6.697806 5.762313 5.778681 5.085838 4.360243 0.000000 2.924865 7.865898 8.665522 7.167930 10.483383 4.666993 7.621299 8.762274 8.383798 9.797762 7.767601 6.497759 10.125298 10.602743 4.970997 8.496735 9.730251 3.440371 2.179940 3.924587 1.093762 3.446230 2.174418 6.885707 6.691595 6.954123 6.968841 10.901736 11.686425 4.715104 4.745124 9.052503 9.292164 8.013732 10.190513 9.905588 2.491537 5.018898 0.000000 2.929876 5.012620 7.716307 7.405711 7.564480 4.564485 7.027172 7.209180 5.975776 7.228437 5.947815 6.991369 8.279583 8.300440 5.880738 7.908363 6.494291 3.441016 3.931107 2.175671 3.446050 1.093545 2.180454 5.948278 5.197350 7.925272 6.949729 9.237609 9.269631 6.139736 6.091488 7.946382 8.939950 7.733261 6.965090 6.337303 5.024036 2.514170 4.346319 0.000000 C17H17ClO4S 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 0 335.69749999999976 AuxInfo=1/0/N:16,21,22,19,20,13,14,12,15,11,17,7,23,18,8,10,9,1,4,6,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3/rA:40ClSOOOOCC3C3C3C3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s2;s5s9;s8s9;s4;s8;s10s13;s6s12;s7;s2s5;s6;s18;s18;s19;s20;s1s21s22;s7;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2607256 0.1220246 0.0885877 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= 16290 NPrTT= 81535 LenC2= 13468 LenP2D= 41090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1815.25906970257 -1815.33253679302 -0.073467090454 -1815.56167194378 -0.229135150754 -1815.56292502395 -0.001253080174 -1815.59184543430 -0.028920410344 -1815.59338969972 -0.001544265425 -1815.59347170859 -0.000082008868 -1815.59349552234 -0.000023813752 -1815.59349901699 -0.000003494649 -1815.59355672208 -0.000057705089 -1815.59356202036 -0.000005298280 -1815.59356129879 0.000000721565 -1815.59356217335 -0.000000874558 -1815.59356218610 -0.000000012744 -1815.59356218663 -0.000000000530 -1815.59356218661 0.000000000013 -1815.59356218664 -0.000000000028 -1815.59356219 17 1.808661346162e+03 -8.501333100054e+03 2.763151734359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652500 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= 720000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.01D+02 8.98D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.56D+02 2.28D+00. 120 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.29D+00 1.37D-01. 120 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.20D-03 3.42D-03. 94 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.28D-07 3.61D-05. 15 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.44D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 5.33D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.202 17.783 263.831 8.219 -13.050 132.694 502.079 35.455 492.246 24.848 -38.935 216.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5629.600S 2017-10-25T09:44:43.000+02:00 -100.70414 -88.10397 -18.81257 -18.80870 -18.78597 -18.77868 -10.00622 -9.99178 -9.98395 -9.97392 -9.96952 -9.96949 -9.96837 -9.96257 -9.94840 -9.93099 -9.92951 -9.92853 -9.92418 -9.91735 -9.91530 -9.90943 -9.89044 -9.18315 -7.70495 -7.00894 -6.99510 -6.99489 -5.72783 -5.72417 -5.71372 -0.98989 -0.98853 -0.97828 -0.93190 -0.81423 -0.78991 -0.76693 -0.73758 -0.72736 -0.70285 -0.69529 -0.67705 -0.67431 -0.65695 -0.60306 -0.59766 -0.57322 -0.56340 -0.55181 -0.54405 -0.52993 -0.50566 -0.48272 -0.47738 -0.46673 -0.45391 -0.44915 -0.44214 -0.43810 -0.42535 -0.41777 -0.41064 -0.40400 -0.39780 -0.38758 -0.38361 -0.37354 -0.36713 -0.36323 -0.35967 -0.35562 -0.34978 -0.34232 -0.34198 -0.33972 -0.32356 -0.31923 -0.31621 -0.30433 -0.30041 -0.28253 -0.27955 -0.27086 -0.26926 -0.26874 -0.24788 -0.24674 -0.23092 -0.20736 -0.20640 -0.17754 -0.05949 -0.04688 -0.04414 -0.03999 -0.02479 -0.01658 0.01580 0.02826 0.04679 0.05653 0.06692 0.07694 0.08351 0.08657 0.09725 0.09919 0.10558 0.11061 0.11438 0.12151 0.12591 0.13395 0.14020 0.14279 0.15015 0.15299 0.15697 0.16266 0.16804 0.17315 0.17833 0.18054 0.18524 0.19086 0.19569 0.19963 0.21182 0.21642 0.22109 0.23444 0.23963 0.24216 0.24793 0.25746 0.26381 0.27257 0.27946 0.28151 0.28704 0.29025 0.29424 0.29942 0.30688 0.31017 0.31511 0.32317 0.33176 0.33972 0.34640 0.35073 0.35621 0.35670 0.36074 0.36527 0.37140 0.37549 0.38194 0.38706 0.39210 0.39824 0.40224 0.40516 0.41095 0.41414 0.41570 0.42012 0.42554 0.42796 0.43434 0.43815 0.45620 0.46095 0.46818 0.47967 0.48488 0.49663 0.50749 0.51686 0.52732 0.54010 0.57018 0.57347 0.59849 0.60321 0.60612 0.61145 0.61681 0.62820 0.64219 0.67808 0.68279 0.68902 0.69946 0.71232 0.72673 0.75212 0.75338 0.77118 0.78006 0.79325 0.80951 0.81781 0.84082 0.84802 0.87068 0.88117 0.90112 0.90486 0.90977 0.91976 0.92865 0.94714 0.96381 0.96748 0.97412 0.98709 0.99247 1.01254 1.02443 1.03460 1.05537 1.07121 1.07709 1.08642 1.09279 1.09914 1.10424 1.11578 1.13306 1.15511 1.15773 1.18872 1.19386 1.21824 1.22647 1.26259 1.27405 1.29053 1.32395 1.36894 1.41036 1.45822 1.51697 1.69664 1.73605 1.79391 1.81847 5.11215 5.14493 5.19440 5.87368 5.90505 5.90848 7.44543 8.80118 22.24857 22.26706 22.45457 22.48584 22.49368 22.49835 22.52848 22.55246 22.57944 22.60656 22.61486 22.62476 22.63534 22.67790 22.70744 22.75806 22.79063 41.51347 41.53088 41.54940 41.57938 191.70118 217.70241 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 40 Cl S O O O O C 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 -0.061627 0.194111 -0.290327 -0.241701 -0.241793 -0.313818 0.025608 0.388417 -0.400210 0.470082 -0.421581 -0.340014 -0.389481 -0.323139 -0.254780 -0.686682 -0.510505 0.403502 -0.335958 -0.354423 -0.204190 -0.189292 -0.118783 0.228728 0.305597 0.229109 0.238025 0.258629 0.254981 0.228134 0.212949 0.218188 0.243430 0.223931 0.266152 0.267593 0.253264 0.254762 0.254306 0.258806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O O O C C C C C C C C C C C C C C C C C -0.061627 0.194111 -0.290327 -0.241701 -0.241793 -0.313818 0.254335 0.388417 -0.400210 0.470082 -0.115984 0.127119 -0.130852 -0.068158 0.186302 -0.001133 0.023240 0.403502 -0.082694 -0.099661 0.050116 0.069514 -0.118783 0.00000 -1.25533000e-01 2.93261769e-01 -9.05790453e-02 2.80201744e+02 1.77832550e+01 2.63831262e+02 8.21903446e+00 -1.30499564e+01 1.32693874e+02 -4.4501 -0.0017 0.0005 0.0020 3.3071 5.2297 16.1413 22.1389 26.5464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1194 22.0587 26.5144 40.5664 47.0817 64.4378 92.3660 106.4255 123.7041 129.3080 153.1881 165.5042 189.9468 195.9940 213.1274 257.5713 264.9323 300.0202 311.7984 318.5945 344.0947 359.1512 387.4525 415.0418 422.1655 433.2562 443.7627 473.8015 495.7930 497.3205 499.7288 526.6840 562.3280 576.3912 620.1813 639.4891 656.2899 676.8012 696.2832 711.9714 744.1746 767.1970 788.4210 797.7211 803.5784 815.3623 822.3909 883.8912 891.2152 899.8529 918.8695 922.3065 929.9933 935.7647 951.5611 960.6607 990.3351 1017.2626 1022.8943 1035.5283 1058.8325 1073.2629 1074.0455 1102.7592 1113.3721 1116.5735 1150.4979 1161.4841 1171.7382 1177.0889 1211.6805 1216.7068 1220.5574 1266.9773 1275.3127 1291.7447 1305.2707 1317.2952 1350.8918 1360.3809 1362.0474 1368.5630 1379.2462 1392.2041 1404.6991 1407.9187 1448.0204 1454.6750 1458.2272 1459.8300 1463.4692 1469.2550 1476.5417 1586.1356 1589.8625 1602.0903 1604.0998 2959.1933 3006.4665 3010.2632 3015.3795 3020.2995 3033.7530 3079.3237 3109.9593 3118.8062 3145.1580 3150.6959 3155.7659 3159.5158 3164.1165 3176.3876 3179.9821 3183.6720 7.9575 6.1679 6.0384 4.3451 7.0363 6.2962 3.9344 7.1129 3.6639 4.9303 4.9033 4.5106 4.1723 1.2607 3.5190 3.7931 4.6149 5.0771 3.6329 6.9045 5.8436 7.0067 3.6831 3.0061 4.9655 3.4426 5.1617 5.5208 4.4660 5.2157 2.7710 3.5359 6.2531 4.1917 6.5974 5.7101 5.6420 5.8781 3.5099 4.9620 5.3236 3.9898 2.7857 3.4537 1.3976 1.4702 1.5559 6.5026 1.7940 2.1124 2.0339 1.6859 1.4664 1.3530 1.3519 3.8028 3.9410 3.1915 2.6769 2.5187 2.5662 2.5903 1.8326 2.5520 1.3056 1.2779 2.1799 1.2002 1.8665 1.2160 2.0614 1.7053 3.8911 1.1419 1.3111 1.2659 1.3642 1.2104 1.2538 1.4210 1.9203 4.5697 2.4467 1.2855 3.6381 4.7620 1.2369 1.1713 1.0444 1.1009 1.1455 1.7202 2.0410 7.4303 7.8057 7.2119 6.6330 1.0570 1.0367 1.0651 1.0833 1.0605 1.1000 1.1054 1.1003 1.1005 1.1076 1.0932 1.0891 1.0881 1.0885 1.0966 1.0971 1.0973 0.0012 0.0018 0.0025 0.0042 0.0092 0.0154 0.0198 0.0475 0.0330 0.0486 0.0678 0.0728 0.0887 0.0285 0.0942 0.1483 0.1908 0.2693 0.2081 0.4129 0.4076 0.5325 0.3258 0.3051 0.5214 0.3807 0.5989 0.7302 0.6468 0.7600 0.4077 0.5779 1.1650 0.8205 1.4951 1.3758 1.4318 1.5864 1.0026 1.4819 1.7370 1.3836 1.0202 1.2949 0.5317 0.5759 0.6200 2.9932 0.8395 1.0078 1.0118 0.8450 0.7473 0.6981 0.7212 2.0677 2.2773 1.9458 1.6502 1.5913 1.6951 1.7580 1.2455 1.8285 0.9535 0.9387 1.7000 0.9540 1.5099 0.9926 1.7832 1.4874 3.4154 1.0800 1.2563 1.2445 1.3694 1.2375 1.3481 1.5494 2.0990 5.0427 2.7423 1.4680 4.2296 5.5615 1.5280 1.4604 1.3085 1.3823 1.4455 2.1878 2.6217 11.0138 11.6246 10.9061 10.0559 5.4535 5.5212 5.6868 5.8036 5.6997 5.9651 6.1755 6.2701 6.3068 6.4554 6.3940 6.3902 6.4000 6.4206 6.5190 6.5367 6.5527 0.3583 0.2844 0.6426 0.0253 0.2254 1.3263 1.1688 0.8109 5.0397 6.5369 10.2477 5.1916 0.6195 0.1668 0.3101 1.9093 2.4432 2.5327 6.5477 1.9694 4.7962 3.4995 0.7281 0.0959 1.6874 4.1977 0.4604 1.0489 7.1419 1.7381 25.6999 1.5222 0.5057 7.3113 4.7826 53.9515 38.1740 2.9891 0.6602 0.8589 8.4951 4.7263 69.0530 98.9641 19.7451 51.1006 66.7261 145.0378 15.8063 44.7476 28.6370 29.3077 9.8878 0.4422 1.4655 46.1472 38.6414 10.6489 15.4488 74.9514 64.7661 50.1423 126.0720 81.7452 5.6292 4.8178 1.7228 14.8865 159.7962 43.9001 134.2998 69.2603 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