Gaussian 09 GINC-KIMIK2022 CBGUSER 000255924 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.21059999999983 0 1 AuxInfo=1/0/N:22,15,19,20,17,18,13,21,16,11,10,9,12,14,5,7,8,6,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,16.1,17.1/rA:40SOOOOOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s2;s5s9;s3s10;s4s9;s2s11;s3s6s12;s6;s1;s16;s16;s17;s18;s19s20;s21;s9;s10;s11;s12;s14;s13;s13;s5;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5745.inp" -scrdir="/scratch/" chk=000255924.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255924 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 32 16 16 16 16 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 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 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 1 1 1 2 2 3 3 4 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 4 7 8 16 9 13 11 14 12 10 30 14 15 10 12 23 11 24 13 25 14 26 28 29 27 31 32 33 17 18 19 34 20 35 21 36 21 37 22 38 39 40 1.7101 1.4421 1.4373 1.7057 1.4462 1.4658 1.4395 1.4357 1.4302 1.4133 0.9879 1.4292 1.4437 1.5473 1.5499 1.1111 1.5611 1.1081 1.54 1.1017 1.5556 1.1206 1.106 1.0975 1.1099 1.0963 1.0951 1.0934 1.402 1.402 1.3931 1.0969 1.3933 1.0969 1.4072 1.0891 1.4069 1.0893 1.4903 1.0996 1.1024 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 4 4 4 7 7 8 9 11 1 10 14 2 2 2 10 10 12 5 5 5 9 9 11 3 3 3 10 10 13 4 4 4 9 9 14 2 2 2 11 11 28 3 3 3 6 6 12 6 6 6 31 31 32 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 21 21 21 38 38 39 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 7 8 16 8 16 16 13 14 12 30 15 10 12 23 12 23 23 9 11 24 11 24 24 10 13 25 13 25 25 9 14 26 14 26 26 11 28 29 28 29 29 6 12 27 12 27 27 31 32 33 32 33 33 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 22 22 38 39 40 39 40 40 104.4251 105.6964 98.7528 120.5188 112.1893 112.2435 107.6419 117.1125 118.2524 110.5894 114.667 103.7886 108.1995 105.2901 109.2294 116.2159 113.3154 113.3324 112.4751 104.5597 97.9994 115.2564 113.5587 105.3758 111.4809 103.7695 103.8897 115.889 116.1011 109.2168 103.1121 110.8876 114.2369 110.2519 108.9432 105.8169 106.4815 105.1494 112.6815 114.5991 111.3168 107.4505 117.3159 102.7248 103.3676 112.3781 113.726 102.5692 110.2085 109.8695 111.274 111.0806 111.4933 120.1159 120.0654 119.8186 120.2016 120.015 119.7821 120.1855 120.0669 119.7464 120.1329 119.8627 120.0043 120.146 119.8307 120.0233 119.5154 120.25 120.231 112.6428 110.6561 112.6959 106.8048 106.8337 106.8413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 7 8 16 4 4 7 7 8 8 13 13 13 9 9 9 14 14 14 11 11 11 1 1 1 30 30 30 15 15 15 14 14 14 2 2 2 12 12 12 23 23 23 2 2 2 10 10 10 23 23 23 5 5 5 9 9 9 24 24 24 3 3 3 10 10 10 25 25 25 4 4 4 9 9 9 26 26 26 1 1 18 18 1 1 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 4 4 4 16 16 16 16 16 16 9 9 9 13 13 13 11 11 11 14 14 14 12 12 12 10 10 10 14 14 14 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 17 18 17 18 17 18 10 12 23 11 28 29 10 13 25 6 12 27 9 14 26 9 11 24 3 12 27 31 32 33 5 11 24 5 11 24 5 11 24 4 14 26 4 14 26 4 14 26 3 13 25 3 13 25 3 13 25 2 28 29 2 28 29 2 28 29 3 6 27 3 6 27 3 6 27 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 22 20 22 19 22 19 22 38 39 40 38 39 40 60.8412 -67.2523 176.5731 92.4721 -87.4143 -157.9549 22.1588 -18.5485 161.5651 -37.0549 78.9002 -159.6464 12.2338 -107.8834 133.8969 -58.6895 53.3821 179.0597 -92.8019 22.9915 148.505 -80.6698 157.4893 41.0239 40.6966 -69.3303 167.0041 -62.048 173.2623 50.2315 173.8055 55.2381 -68.0033 -73.5703 45.1828 166.0182 171.203 -70.0439 50.7916 41.4859 160.2389 -78.9256 171.4091 -73.7318 49.332 -76.2327 38.6265 161.6902 55.0514 169.9105 -67.0257 -160.1547 82.5082 -46.0846 80.4409 -36.8962 -165.489 -41.6534 -158.9905 72.4167 -96.0722 19.9029 148.5599 16.9344 132.9095 -98.4335 145.3973 -98.6276 30.0295 106.2995 -135.6887 -13.5554 -12.0916 105.9203 -131.9465 -135.8615 -17.8497 104.2836 -179.8823 0.5183 0.0043 -179.595 179.8744 -0.526 -0.0123 179.5873 0.0299 -179.9968 179.6302 -0.3965 -0.014 -179.9493 -179.6149 0.4498 -0.0558 179.2578 179.9709 -0.7155 0.0479 -179.2659 179.9831 0.6693 150.349 -90.1765 29.38 -30.3423 89.1322 -151.3112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 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= 14878 NPrTT= 75206 LenC2= 12670 LenP2D= 39315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.30D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00356 0.00718 0.00913 0.00978 0.01209 0.01292 0.01460 0.01502 0.01556 0.01615 0.01882 0.01960 0.02020 0.02072 0.02078 0.02105 0.02111 0.02131 0.02136 0.03254 0.03631 0.04094 0.04828 0.04904 0.05174 0.05440 0.05618 0.05870 0.06154 0.06751 0.07047 0.07160 0.07338 0.07517 0.07972 0.08555 0.09237 0.09425 0.10012 0.10195 0.10514 0.10583 0.10690 0.11358 0.11958 0.13132 0.15288 0.15776 0.15900 0.15989 0.15997 0.15999 0.16000 0.16000 0.16007 0.16017 0.16090 0.16239 0.16528 0.17593 0.18595 0.18963 0.19819 0.21398 0.21997 0.22930 0.23419 0.23961 0.24658 0.24778 0.24999 0.25288 0.25499 0.26062 0.27373 0.28405 0.28872 0.29894 0.31587 0.32557 0.32701 0.32924 0.33164 0.33430 0.33496 0.33558 0.33733 0.33754 0.33938 0.34024 0.34030 0.34085 0.34190 0.34330 0.34523 0.34894 0.34918 0.36949 0.37919 0.38986 0.39279 0.40952 0.41123 0.41830 0.42250 0.44833 0.44958 0.45141 0.45727 0.47204 0.49967 0.66449 0.98012 RFO step: Lambda=-8.18193010D-09. 1 2 3 0.00305196 0.00000289 0.00000000 0.00000122 0.00000002 0.00000002 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 A72 A73 A74 A75 A76 A77 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 D101 D102 D103 D104 D105 D106 D107 D108 3.56620 3.06251 3.06078 3.52807 2.81631 2.84224 2.80944 2.77674 2.80545 2.75890 1.87747 2.74882 2.78157 2.90603 2.92771 2.08082 2.93779 2.07611 2.92188 2.07588 2.93308 2.09116 2.07963 2.08725 2.09335 2.07946 2.08936 2.09639 2.65252 2.65260 2.66730 2.06824 2.66706 2.06814 2.68529 2.07058 2.68509 2.07047 2.86618 2.08533 2.09238 2.08535 1.89406 1.87841 1.67457 2.09789 1.92946 1.94002 1.85680 2.01349 1.97441 1.88722 1.96757 1.79162 1.93693 1.86796 1.92941 1.99823 1.93386 1.95945 1.96084 1.87031 1.71403 1.99513 1.96434 1.88243 1.97837 1.83514 1.78917 1.98526 1.99483 1.89429 1.84014 1.93116 1.98878 1.92952 1.87823 1.83711 1.89952 1.88059 1.95654 1.95482 1.93061 1.95687 1.99786 1.80885 1.85625 1.92930 1.91553 1.84422 1.93857 1.93260 1.92621 1.91491 1.90673 2.06171 2.05795 2.16342 2.04856 2.10823 2.12620 2.04851 2.10890 2.12560 2.11603 2.08074 2.08641 2.11621 2.08028 2.08669 2.07355 2.10529 2.10426 1.94814 1.93078 1.94886 1.87190 1.88838 1.87234 1.26325 -1.03245 -3.02987 1.59209 -1.56393 -2.73036 0.39680 -0.35419 2.77297 -0.60822 1.45336 -2.71778 0.10788 -1.99242 2.19660 -1.07211 0.89605 3.08698 -1.51167 0.60473 2.69048 -1.58233 2.56355 0.53771 0.55924 -1.35328 2.76366 -1.12770 2.95949 0.88110 -3.12150 1.07264 -1.04916 -1.21595 0.84888 2.93210 3.00035 -1.21801 0.86522 0.80158 2.86641 -1.33355 3.11711 -1.12178 0.99607 -1.19005 0.85425 2.97210 1.04437 3.08866 -1.07668 -2.89833 1.29271 -0.87014 1.32109 -0.77106 -2.93390 -0.78522 -2.87737 1.24297 -1.59872 0.46357 2.64571 0.42534 2.48763 -1.61341 2.58180 -1.63909 0.54305 1.58898 -2.52333 -0.43595 -0.48640 1.68448 -2.51133 -2.63248 -0.46160 1.62578 3.12585 0.00519 -0.00037 -3.12103 -3.12727 -0.00512 -0.00102 3.12113 0.00797 -3.13437 3.12840 -0.01394 -0.00515 3.13712 -3.12710 0.01516 -0.01391 3.11442 3.12843 -0.02643 0.01245 -3.11589 -3.12981 0.02503 2.62898 -1.57127 0.51269 -0.52611 1.55683 -2.64240 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00016 -0.00024 0.00021 0.00005 -0.00010 -0.00003 -0.00001 0.00000 -0.00014 0.00003 -0.00002 0.00000 -0.00012 0.00004 0.00009 -0.00011 0.00007 0.00000 0.00006 0.00003 -0.00001 -0.00004 -0.00005 -0.00012 0.00007 -0.00002 0.00003 0.00005 -0.00001 0.00009 -0.00002 -0.00010 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00007 -0.00012 -0.00002 -0.00002 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00006 0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00260 0.00260 0.00262 -0.00051 -0.00058 -0.00027 -0.00035 -0.00032 -0.00040 -0.00008 -0.00002 0.00002 0.00012 0.00002 0.00001 -0.00015 -0.00015 -0.00013 -0.00012 -0.00010 -0.00009 0.00056 0.00050 0.00055 0.00002 0.00001 0.00000 0.00012 0.00006 0.00010 -0.00057 -0.00057 -0.00058 -0.00007 -0.00001 -0.00009 0.00002 0.00008 0.00000 -0.00007 -0.00002 -0.00009 -0.00042 -0.00038 -0.00035 -0.00043 -0.00039 -0.00036 -0.00044 -0.00040 -0.00037 0.00014 0.00010 0.00007 0.00013 0.00009 0.00006 0.00020 0.00015 0.00013 -0.00003 0.00004 -0.00002 -0.00012 -0.00005 -0.00011 -0.00005 0.00002 -0.00004 0.00049 0.00050 0.00046 0.00039 0.00040 0.00036 0.00037 0.00038 0.00034 -0.00008 -0.00004 0.00000 0.00004 0.00006 0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00049 0.00051 0.00050 0.00051 0.00053 0.00052 3.56608 3.06246 3.06075 3.52813 2.81629 2.84220 2.80947 2.77667 2.80543 2.75885 1.87747 2.74885 2.78158 2.90606 2.92770 2.08083 2.93782 2.07610 2.92183 2.07588 2.93315 2.09117 2.07964 2.08726 2.09335 2.07946 2.08936 2.09639 2.65253 2.65260 2.66729 2.06824 2.66708 2.06814 2.68530 2.07058 2.68509 2.07047 2.86619 2.08533 2.09238 2.08535 1.89422 1.87817 1.67477 2.09794 1.92936 1.93998 1.85679 2.01349 1.97428 1.88725 1.96755 1.79162 1.93682 1.86800 1.92951 1.99813 1.93393 1.95945 1.96090 1.87034 1.71402 1.99509 1.96430 1.88231 1.97844 1.83512 1.78919 1.98531 1.99482 1.89437 1.84012 1.93106 1.98879 1.92952 1.87824 1.83714 1.89953 1.88062 1.95661 1.95470 1.93059 1.95685 1.99792 1.80886 1.85624 1.92929 1.91551 1.84425 1.93857 1.93259 1.92619 1.91490 1.90675 2.06166 2.05801 2.16342 2.04857 2.10821 2.12621 2.04851 2.10890 2.12561 2.11603 2.08074 2.08641 2.11623 2.08027 2.08669 2.07354 2.10527 2.10430 1.94816 1.93079 1.94883 1.87190 1.88838 1.87234 1.26586 -1.02985 -3.02725 1.59158 -1.56452 -2.73063 0.39645 -0.35451 2.77257 -0.60830 1.45335 -2.71775 0.10800 -1.99241 2.19661 -1.07226 0.89590 3.08685 -1.51179 0.60464 2.69040 -1.58177 2.56406 0.53826 0.55926 -1.35328 2.76366 -1.12758 2.95955 0.88121 -3.12207 1.07208 -1.04974 -1.21602 0.84886 2.93201 3.00037 -1.21793 0.86522 0.80151 2.86640 -1.33364 3.11669 -1.12216 0.99572 -1.19048 0.85386 2.97173 1.04393 3.08827 -1.07705 -2.89818 1.29281 -0.87007 1.32122 -0.77097 -2.93384 -0.78502 -2.87721 1.24310 -1.59875 0.46361 2.64569 0.42522 2.48758 -1.61352 2.58175 -1.63907 0.54301 1.58947 -2.52283 -0.43549 -0.48601 1.68488 -2.51097 -2.63211 -0.46122 1.62612 3.12577 0.00515 -0.00037 -3.12099 -3.12721 -0.00504 -0.00104 3.12113 0.00797 -3.13436 3.12837 -0.01397 -0.00512 3.13713 -3.12709 0.01517 -0.01391 3.11444 3.12843 -0.02640 0.01243 -3.11593 -3.12982 0.02500 2.62947 -1.57076 0.51319 -0.52559 1.55736 -2.64188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000004 0.009774 0.003052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112724e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 5 5 6 6 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 4 7 8 16 9 13 11 14 12 10 30 14 15 10 12 23 11 24 13 25 14 26 28 29 27 31 32 33 17 18 19 34 20 35 21 36 21 37 22 38 39 40 1.8872 1.6206 1.6197 1.867 1.4903 1.504 1.4867 1.4694 1.4846 1.4599 0.9935 1.4546 1.4719 1.5378 1.5493 1.1011 1.5546 1.0986 1.5462 1.0985 1.5521 1.1066 1.1005 1.1045 1.1078 1.1004 1.1056 1.1094 1.4037 1.4037 1.4115 1.0945 1.4113 1.0944 1.421 1.0957 1.4209 1.0956 1.5167 1.1035 1.1072 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 4 4 4 7 7 8 9 11 1 10 14 2 2 2 10 10 12 5 5 5 9 9 11 3 3 3 10 10 13 4 4 4 9 9 14 2 2 2 11 11 28 3 3 3 6 6 12 6 6 6 31 31 32 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 21 21 21 38 38 39 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 7 8 16 8 16 16 13 14 12 30 15 10 12 23 12 23 23 9 11 24 11 24 24 10 13 25 13 25 25 9 14 26 14 26 26 11 28 29 28 29 29 6 12 27 12 27 27 31 32 33 32 33 33 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 22 22 38 39 40 39 40 40 108.5217 107.625 95.9457 120.2003 110.5497 111.1549 106.387 115.3642 113.1254 108.1299 112.7335 102.652 110.9782 107.0265 110.5472 114.4903 110.802 112.2679 112.348 107.1609 98.2068 114.3124 112.5487 107.8555 113.352 105.1458 102.5117 113.747 114.2956 108.5347 105.4321 110.6474 113.9488 110.5534 107.6149 105.2587 108.8342 107.7499 112.1015 112.003 110.6157 112.1205 114.469 103.6396 106.3554 110.541 109.7517 105.6663 111.0716 110.7298 110.3635 109.7163 109.2476 118.1275 117.9118 123.955 117.3737 120.7926 121.8224 117.3713 120.831 121.788 121.2396 119.2179 119.5425 121.2501 119.1912 119.5587 118.8059 120.6242 120.5654 111.6204 110.6256 111.6613 107.2519 108.1961 107.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 7 8 16 4 4 7 7 8 8 13 13 13 9 9 9 14 14 14 11 11 11 1 1 1 30 30 30 15 15 15 14 14 14 2 2 2 12 12 12 23 23 23 2 2 2 10 10 10 23 23 23 5 5 5 9 9 9 24 24 24 3 3 3 10 10 10 25 25 25 4 4 4 9 9 9 26 26 26 1 1 18 18 1 1 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 37 19 19 19 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 4 4 4 16 16 16 16 16 16 9 9 9 13 13 13 11 11 11 14 14 14 12 12 12 10 10 10 14 14 14 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 12 12 12 17 18 17 18 17 18 10 12 23 11 28 29 10 13 25 6 12 27 9 14 26 9 11 24 3 12 27 31 32 33 5 11 24 5 11 24 5 11 24 4 14 26 4 14 26 4 14 26 3 13 25 3 13 25 3 13 25 2 28 29 2 28 29 2 28 29 3 6 27 3 6 27 3 6 27 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 22 20 22 19 22 19 22 38 39 40 38 39 72.3791 -59.155 -173.5988 91.2201 -89.6067 -156.4383 22.735 -20.2935 158.8797 -34.8484 83.2716 -155.7173 6.1811 -114.1575 125.856 -61.4273 51.3399 176.871 -86.6124 34.6487 154.1533 -90.6607 146.8808 30.8085 32.0422 -77.5374 158.346 -64.6126 169.5664 50.4836 -178.8487 61.458 -60.1127 -69.6688 48.6372 167.9972 171.9073 -69.7866 49.5734 45.9273 164.2333 -76.4067 178.5973 -64.2732 57.0705 -68.1846 48.9449 170.2886 59.8379 176.9674 -61.6889 -166.062 74.0667 -49.8553 75.693 -44.1782 -168.1003 -44.9898 -164.861 71.2169 -91.6002 26.5605 151.5881 24.3702 142.5308 -92.4415 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.21059999999983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74092 1.22754 0.97511 1.00584 1.17040 0.33157 1.79966 1.80069 1.79889 0.20838 0.20718 0.20848 0.74627 0.75985 0.73230 0.52104 0.22146 0.42305 1.13237 0.85933 0.94624 0.90429 0.95908 1.32035 1.14291 0.16349 0.44455 0.35179 1.13229 0.85941 0.94075 0.88092 1.22947 1.06362 1.16002 0.37868 0.23773 0.32931 1.13241 0.85926 0.93646 0.96208 0.97790 1.32027 1.12460 0.24352 0.51466 0.42054 1.13228 0.85949 0.94261 0.89798 1.22416 1.02857 1.21371 0.41677 0.28396 0.42795 1.13234 0.85940 0.94189 0.89804 1.16345 1.11100 1.16568 0.33686 0.27203 0.39110 1.13251 0.85905 0.95633 1.02187 1.21185 0.98776 1.21898 0.44390 0.27399 0.43480 1.13252 0.85902 0.95973 1.01845 1.22374 1.07969 1.11101 0.44697 0.34114 0.34938 1.17443 0.81392 0.74596 0.58623 0.75475 0.90779 0.89985 0.03766 0.18029 0.15373 1.17441 0.81405 0.74651 0.52799 0.91888 0.73413 0.91338 0.18918 0.02869 0.09219 1.17444 0.81399 0.75060 0.53949 0.87861 0.73407 0.94677 0.08011 0.03644 0.22493 1.17443 0.81390 0.74790 0.57947 0.68956 0.92115 0.94843 -0.03695 0.03014 0.15780 1.17437 0.81411 0.74507 0.62123 0.86457 0.96937 0.77520 0.09956 0.25172 0.07498 1.17456 0.81391 0.76533 0.54686 0.83650 0.84551 0.80750 0.10011 0.11054 0.10639 1.17432 0.81427 0.75173 0.65589 0.91815 0.81737 0.91886 0.17728 0.11335 0.16726 1.17416 0.81390 0.74841 0.52433 0.85854 0.95610 0.88329 -0.01804 -0.00704 0.13185 1.17438 0.81400 0.75624 0.53880 0.88032 0.92149 0.81464 0.04885 0.11620 0.17337 1.17438 0.81400 0.75658 0.53759 0.88963 0.93158 0.79487 0.08627 0.14124 0.10442 1.17436 0.81404 0.75334 0.53863 0.88600 0.92687 0.81816 0.14196 0.15710 0.16020 1.17436 0.81404 0.75336 0.53972 0.88097 0.92526 0.82468 0.11276 0.13745 0.20727 1.17444 0.81400 0.76698 0.36343 0.87171 0.91244 0.79151 -0.05769 -0.21445 0.08963 1.17415 0.81431 0.72413 0.72813 0.89204 0.94289 0.91986 0.16036 0.25252 0.20595 0.50487 0.14964 0.51079 0.20645 0.51433 0.21722 0.50097 0.19496 0.51279 0.23253 0.50738 0.22288 0.51860 0.24784 0.48528 0.15572 0.51597 0.25170 0.51423 0.25056 0.51879 0.26863 0.50835 0.21428 0.50819 0.21481 0.51673 0.23080 0.51648 0.23037 0.51060 0.25421 0.50645 0.24590 0.51078 0.25464 3.6875 -1.9655 4.2232 5.9411 -98.3202 -132.9179 -151.7802 -0.4964 4.2649 -2.2936 29.3525 -5.2451 -24.1074 -0.4964 4.2649 -2.2936 73.3613 -30.1351 58.8471 -5.4196 -12.6380 74.6097 11.6971 -1.0021 14.0086 9.9809 -6952.0053 -1618.2922 -1290.8609 -8.6999 199.1851 126.1934 -95.8348 102.4739 -47.7932 -1403.0880 -1560.0094 -545.7315 23.6762 44.4038 55.1292 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 0 312.21059999999983 AuxInfo=1/0/N:22,15,19,20,17,18,13,21,16,11,10,9,12,14,5,7,8,6,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,16.1,17.1/rA:40SOOOOOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s2;s5s9;s3s10;s4s9;s2s11;s3s6s12;s6;s1;s16;s16;s17;s18;s19s20;s21;s9;s10;s11;s12;s14;s13;s13;s5;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796077 0.000000 5.065518 3.238309 0.000000 1.887152 3.789543 3.230822 0.000000 5.416352 2.901516 3.757251 4.270817 0.000000 4.904072 3.228919 2.425839 3.578507 5.270623 0.000000 1.620608 4.636431 5.707231 2.851449 4.935838 5.736867 0.000000 1.619694 5.273037 5.623923 2.834740 6.578777 4.739163 2.809012 0.000000 3.552087 1.490325 2.868343 2.463028 2.489539 3.333549 3.466196 4.346770 0.000000 4.452755 2.364291 2.458535 3.017737 1.459945 3.988431 4.380449 5.502614 1.537806 0.000000 5.401136 2.424239 1.486692 3.724206 2.504843 3.232684 5.618194 6.150445 2.337560 1.554612 0.000000 2.822406 2.504912 2.541155 1.484580 3.840980 2.407594 3.444638 3.294104 1.549280 2.537227 2.869785 0.000000 5.788312 1.504049 2.534420 4.387219 2.993202 3.059229 5.845868 6.284927 2.397500 2.418472 1.546192 3.127798 0.000000 4.069775 3.097502 1.469387 2.416475 4.387567 1.454615 4.931040 4.329964 2.600296 2.965772 2.498184 1.552118 2.978365 0.000000 6.124591 4.510731 2.958213 4.714689 6.344089 1.471944 7.104455 5.861969 4.686920 5.066606 4.009198 3.753944 3.965419 2.436672 0.000000 1.866972 6.337177 5.878267 2.788700 6.351940 6.136546 2.869855 2.879515 4.942999 5.409008 6.390591 4.176826 7.119126 5.079215 7.137960 0.000000 2.815441 7.244814 6.393073 3.546214 7.489261 6.433218 4.107772 3.162076 5.921976 6.401604 7.163925 4.874114 7.917878 5.487539 7.225313 1.403655 0.000000 2.812380 6.815496 6.410646 3.525007 6.236876 7.076988 3.152057 4.120597 5.350427 5.542314 6.720625 4.931293 7.573517 5.877564 8.110321 1.403698 2.478227 0.000000 4.124352 8.483634 7.364486 4.720541 8.418687 7.637470 5.242857 4.556736 7.106176 7.390682 8.168918 6.121021 9.069540 6.612093 8.312809 2.405081 1.411476 2.838063 0.000000 4.122167 8.124160 7.378313 4.704029 7.341107 8.179338 4.543108 5.258798 6.642910 6.669151 7.787014 6.165296 8.773476 6.934051 9.081923 2.404976 2.837968 1.411347 2.446204 0.000000 4.660923 8.888818 7.821130 5.216967 8.367887 8.442513 5.440931 5.457143 7.434135 7.521983 8.460919 6.692609 9.468461 7.270760 9.186565 2.794013 2.468171 2.468097 1.420993 1.420891 0.000000 6.177498 10.318158 9.047826 6.647796 9.614663 9.789971 6.911818 6.929393 8.853896 8.816369 9.722413 8.126039 10.820330 8.595018 10.430750 4.310537 3.855943 3.855338 2.552536 2.551702 1.516717 0.000000 3.216281 2.096322 3.933271 2.720990 2.726872 4.239967 2.673865 4.136726 1.101122 2.231862 3.354225 2.196460 3.311308 3.548888 5.655200 4.696252 5.825981 4.988598 7.016598 6.347211 7.257273 8.702358 0.000000 4.183377 3.366214 2.629534 2.686198 2.070006 4.418932 4.257558 5.405394 2.227775 1.098628 2.221190 2.764744 3.406604 3.138913 5.402112 4.777952 5.751800 4.781185 6.604867 5.789576 6.634224 7.863127 2.742386 0.000000 6.353814 3.361733 2.066489 4.625409 2.756234 4.091601 6.541572 7.179895 3.351959 2.235836 1.098509 3.924438 2.234975 3.387317 4.594540 7.179200 7.938295 7.386214 8.835792 8.348570 9.033077 10.202889 4.292971 2.689157 0.000000 2.800076 2.747711 3.404783 2.141753 4.672466 2.387225 3.456918 2.747160 2.197412 3.496650 3.741557 1.106594 3.609966 2.161747 3.795786 4.411035 4.998739 5.347601 6.348805 6.622921 7.068583 8.542095 2.558318 3.831558 4.827975 0.000000 4.035547 4.166963 2.038110 2.412355 5.159890 2.115135 5.178922 4.229714 3.465076 3.701502 3.342369 2.190499 4.045896 1.107752 2.635393 4.696249 4.862898 5.574900 5.887130 6.479195 6.628855 7.882874 4.300495 3.565289 4.080015 2.726527 0.000000 6.147036 2.131185 2.629289 4.737566 4.074784 2.461599 6.409842 6.386895 3.089573 3.328039 2.209577 3.367497 1.100495 2.868475 3.152145 7.513013 8.156524 8.130809 9.341309 9.318190 9.882237 11.237888 4.041895 4.206271 2.828473 3.645223 3.904712 0.000000 6.687908 2.120153 3.445210 5.351008 3.011221 4.107052 6.552140 7.256923 3.166394 2.959698 2.211415 4.149874 1.104524 4.066543 4.894811 8.019443 8.896976 8.358471 10.026214 9.556901 10.339107 11.673121 3.902993 3.992775 2.472487 4.615939 5.115040 1.813016 0.000000 5.647771 2.454014 4.165132 4.661895 0.993514 5.294214 5.031009 6.672829 2.483927 2.005295 2.818431 3.993090 2.757450 4.644399 6.437153 6.810271 7.966885 6.783940 8.992534 7.976753 9.012744 10.318912 2.595840 2.866617 3.185826 4.639351 5.545891 3.845956 2.591821 0.000000 6.778897 4.905730 3.928312 5.542144 7.059810 2.062103 7.708311 6.319672 5.323180 5.862325 4.786414 4.461026 4.422894 3.346558 1.100402 7.926230 7.988526 8.963196 9.128341 9.980849 10.069946 11.340480 6.232197 6.315946 5.379762 4.276266 3.633275 3.451203 5.257905 7.022305 0.000000 6.726043 4.631770 2.656189 5.123062 6.118380 2.135252 7.616330 6.677982 4.869651 4.930330 3.643410 4.179326 3.744961 2.730249 1.105640 7.653334 7.813519 8.493249 8.825445 9.423787 9.586937 10.779563 5.924478 5.269437 3.986696 4.455372 2.990525 2.956367 4.548124 6.269589 1.811091 0.000000 6.055868 5.307296 3.374722 4.706289 6.948159 2.133842 7.236317 5.709057 5.223034 5.576867 4.659202 4.050898 4.865021 2.716297 1.109361 6.841196 6.726807 7.880105 7.724321 8.733605 8.676993 9.849642 6.143700 5.714629 5.226760 4.096889 2.439658 4.162734 5.846282 7.149329 1.806996 1.806043 0.000000 2.930502 7.165274 6.317597 3.620652 7.813193 5.980367 4.415185 2.708914 5.974050 6.617881 7.206387 4.736447 7.830074 5.237466 6.694497 2.177387 1.094466 3.461190 2.195277 3.932094 3.468277 4.746202 5.963172 6.093372 8.041928 4.673950 4.569961 7.927369 8.862812 8.213651 7.366670 7.393126 6.133982 0.000000 2.926008 6.383670 6.349166 3.584641 5.556139 7.144337 2.705004 4.427050 4.938029 5.077637 6.413383 4.839815 7.207762 5.934529 8.285605 2.177786 3.461404 1.094410 3.932139 2.194755 3.467888 4.744918 4.434682 4.379924 7.058627 5.309358 5.825493 7.881375 7.889474 6.069209 9.125985 8.609585 8.198026 4.351007 0.000000 4.983829 9.283426 7.980637 5.516306 9.358563 8.116933 6.210481 5.151163 7.955556 8.259232 8.912782 6.847751 9.810528 7.185301 8.647076 3.401346 2.168567 3.933751 1.095704 3.439938 2.180641 2.756591 7.935244 7.483522 9.567837 7.012008 6.356629 9.990383 10.804875 9.933675 9.426864 9.192806 7.944178 2.523595 5.027777 0.000000 4.980374 8.692601 8.002286 5.490500 7.575811 9.005553 5.138193 6.227203 7.208501 7.083484 8.282106 6.917276 9.318974 7.704876 9.926112 3.401038 3.933606 2.168113 3.440016 1.095646 2.180677 2.755510 6.860380 6.167245 8.754829 7.448388 7.307814 9.951079 10.019807 8.248390 10.853385 10.192693 9.623403 5.027688 2.522409 4.346710 0.000000 6.668265 10.793068 9.713090 7.246014 9.894526 10.546713 7.172990 7.535290 9.310350 9.235628 10.258933 8.729487 11.352261 9.313311 11.269977 4.832922 4.615448 4.108595 3.426599 2.716451 2.179802 1.103508 9.059971 8.276915 10.717998 9.164081 8.680822 11.850901 12.148098 10.595348 12.187507 11.596808 10.750614 5.575226 4.828600 3.749102 2.511415 0.000000 6.637371 10.449442 8.874929 6.806715 9.603674 9.806003 7.437624 7.448943 8.993320 8.791645 9.598175 8.266013 10.802690 8.564159 10.335369 4.801469 4.344656 4.340143 3.080654 3.073847 2.170151 1.107238 8.955406 7.782098 9.976938 8.786491 7.799836 11.210786 11.640561 10.377620 11.293364 10.589670 9.725173 5.196390 5.189312 3.194046 3.182231 1.780011 0.000000 6.670454 10.991432 9.700403 7.251862 10.499825 10.242300 7.515881 7.195511 9.555165 9.625172 10.469279 8.704664 11.517654 9.136877 10.823287 4.834009 4.108605 4.617305 2.715289 3.428770 2.180319 1.103519 9.413164 8.707590 10.994393 9.020303 8.362664 11.860688 12.418004 11.171549 11.685185 11.242345 10.165845 4.828680 5.577187 2.507649 3.752455 1.787740 1.780310 0.000000 0.4489600 0.1344819 0.1277744 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= 252 252 252 252 252 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 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= 14878 NPrTT= 75206 LenC2= 12476 LenP2D= 38446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1466.60477194398 -1466.81507950943 -0.210307565451 -1466.99757161155 -0.182492102118 -1466.01961556913 0.977956042419 -1467.12697622299 -1.107360653855 -1467.20077390089 -0.073797677906 -1467.22275673733 -0.021982836432 -1467.22567175355 -0.002915016229 -1467.22590415877 -0.000232405212 -1467.22592926980 -0.000025111037 -1467.22593269284 -0.000003423041 -1467.22587558999 0.000057102849 -1467.22587630478 -0.000000714783 -1467.22587619814 0.000000106637 -1467.22587636712 -0.000000168985 -1467.22587638224 -0.000000015114 -1467.22587638345 -0.000000001211 -1467.22587638351 -0.000000000064 -1467.22587638352 -0.000000000003 -1467.22587638 19 1.463627481463e+03 -7.752810568241e+03 2.669872401661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45078842e+00 -7.73285676e-01 1.66152113e+00 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 16 8 8 8 8 8 8 8 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 1 0.020383389 -0.019670662 0.105481844 -0.007680275 0.011647536 -0.017196811 0.006361865 -0.011003299 0.025234638 0.003908393 -0.014680011 0.051535656 -0.003636028 0.030237229 0.002960990 0.001324101 -0.004974755 -0.021196132 -0.032528789 0.181410615 -0.053902721 -0.012051767 -0.143238092 -0.134611196 0.008762065 -0.000475105 0.000575015 0.001977345 -0.008446327 -0.000508733 0.001874906 0.004229730 0.002620835 -0.006580610 -0.000943078 -0.005325471 -0.013546286 -0.000243273 -0.002230284 -0.005359568 -0.003470477 -0.007013718 -0.007093302 0.000122124 -0.006194440 0.057716957 -0.004133572 0.033618358 -0.010242052 -0.014211753 -0.009323684 -0.012901709 0.014840068 -0.001137084 0.001804505 0.000051532 0.000347931 0.001387647 0.000614606 0.000259607 0.005062270 -0.000365133 0.001787154 0.012760457 -0.000712913 0.007360255 0.001547774 -0.007040630 0.008029498 -0.005420387 -0.005459358 -0.003971998 0.000298389 0.006065786 -0.004065276 -0.001172297 0.003149831 0.008276285 0.003663950 0.001202072 -0.007430880 -0.002688286 0.002005358 0.007369940 -0.005556343 0.000006771 0.005321067 -0.001449436 0.000799668 -0.002930337 -0.003840469 -0.006788216 0.003077938 -0.003420770 -0.001497800 0.006579698 0.003914654 -0.008594076 0.004617287 -0.000954287 0.001420709 -0.000514237 -0.000593189 -0.001043704 -0.001172416 0.002247894 -0.003177375 -0.000077796 0.001562949 0.003003168 0.001586326 -0.000073475 0.003357394 0.000213269 -0.000311499 -0.000955723 0.003499538 0.000541313 -0.003038866 -0.001549915 0.181410615 0.028888603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1467.31833112742 -1467.31839249275 -0.000061365330 -1467.31837696467 0.000015528075 -1467.31839330709 -0.000016342424 -1467.31839396920 -0.000000662110 -1467.31839398116 -0.000000011957 -1467.31839398598 -0.000000004821 -1467.31839398702 -0.000000001035 -1467.31839398718 -0.000000000163 -1467.31839398724 -0.000000000059 -1467.31839399 10 1.461355925681e+03 -7.607260394989e+03 2.598880953235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.318981 -18.808880 -18.790395 -18.788989 -18.779467 -18.775535 -18.772234 -18.765120 -10.007925 -9.977381 -9.971259 -9.962220 -9.958221 -9.957361 -9.954019 -9.950258 -9.949792 -9.945691 -9.940365 -9.939996 -9.939896 -9.917018 -7.909833 -5.929580 -5.928215 -5.927008 -1.004467 -0.980895 -0.953036 -0.926288 -0.921974 -0.917428 -0.903663 -0.823204 -0.750358 -0.717741 -0.715679 -0.708662 -0.677879 -0.660599 -0.627106 -0.603572 -0.589098 -0.583847 -0.553916 -0.548009 -0.517716 -0.505563 -0.489749 -0.478563 -0.456919 -0.453082 -0.445254 -0.441694 -0.429789 -0.429643 -0.417204 -0.414535 -0.413268 -0.410280 -0.400337 -0.390998 -0.381060 -0.373791 -0.367577 -0.361487 -0.355559 -0.352978 -0.349694 -0.347354 -0.341157 -0.335838 -0.312045 -0.297335 -0.283232 -0.277260 -0.271973 -0.270364 -0.265604 -0.263419 -0.260359 -0.255723 -0.249917 -0.246019 -0.226127 -0.215866 -0.208815 -0.129281 -0.091806 -0.073952 -0.044604 -0.006132 0.005307 0.017951 0.031735 0.051652 0.062357 0.069103 0.072801 0.082672 0.089778 0.097063 0.102050 0.111733 0.113337 0.121569 0.123854 0.126853 0.130526 0.134283 0.136919 0.141843 0.150034 0.154975 0.157369 0.160019 0.167928 0.173784 0.177647 0.181368 0.192792 0.196390 0.201421 0.217467 0.219420 0.224240 0.229252 0.240733 0.242080 0.247859 0.255142 0.259532 0.265565 0.285414 0.289610 0.302718 0.308203 0.310494 0.313834 0.320564 0.325401 0.326233 0.330588 0.335445 0.355733 0.357467 0.364669 0.365334 0.371296 0.373289 0.381059 0.384358 0.393061 0.393412 0.396590 0.403375 0.406619 0.417639 0.424310 0.427143 0.455884 0.463067 0.468190 0.468642 0.475962 0.485370 0.505812 0.521581 0.531102 0.540040 0.580467 0.590424 0.599096 0.604851 0.629020 0.634662 0.654787 0.678718 0.689962 0.704994 0.710754 0.713567 0.726932 0.748978 0.768635 0.778398 0.786578 0.813884 0.825197 0.829041 0.844276 0.851894 0.856865 0.869686 0.873091 0.892095 0.904928 0.912867 0.913950 0.937922 0.952046 0.964820 0.970077 0.971807 0.981111 1.000605 1.011791 1.032332 1.042353 1.061635 1.063258 1.070394 1.075543 1.086738 1.090065 1.111447 1.120394 1.144023 1.146721 1.155557 1.166168 1.191843 1.206761 1.226212 1.246251 1.251761 1.275150 1.317096 1.395614 1.412403 1.424841 1.438543 1.542561 1.682151 1.705781 1.745687 1.804410 1.837710 5.039949 5.113128 5.173177 7.339065 22.261217 22.385496 22.492195 22.508025 22.534492 22.538114 22.561495 22.581383 22.582975 22.620416 22.624450 22.648009 22.666607 22.744873 41.406069 41.414829 41.484372 41.518205 41.532657 41.545315 41.568134 191.578126 121.098213 29.118150 29.118401 29.118367 29.116819 29.117433 29.117935 29.117968 15.960261 15.953107 15.957205 15.958084 15.957114 15.957912 15.956791 15.954538 15.954642 15.957605 15.954945 15.954998 15.958362 15.955887 18.407456 17.469785 17.475989 17.476389 2.557441 2.259686 2.367649 2.649506 2.653783 2.671915 2.870579 1.540229 1.740661 1.768860 1.625695 1.906008 1.926153 1.663136 1.970496 1.956825 1.466885 1.676675 1.624489 1.592870 1.663685 1.553109 1.279211 1.897971 1.427231 1.597382 1.594151 1.703971 1.532410 1.463954 1.512378 1.503084 2.064592 1.320807 0.930830 1.311105 1.633619 1.402268 1.180636 1.731981 1.449070 1.214780 1.512491 1.514671 1.956060 1.342475 2.099535 2.114579 2.187213 2.198528 2.129780 2.136527 2.150859 1.617739 1.896270 1.518570 2.410110 2.313623 2.295293 2.351841 2.329676 3.266595 2.267624 1.393744 2.516801 2.796880 2.987507 2.124822 2.089132 1.970162 1.742690 1.823625 1.159463 2.115092 1.287336 1.775607 1.773188 1.503041 1.159769 1.523519 1.867840 1.356389 1.598797 1.275099 1.466674 1.399170 1.600841 1.048728 1.559389 1.557855 1.449175 1.350381 0.835640 1.605522 1.815331 1.824964 1.988227 1.715777 1.623213 1.427825 1.883162 1.927204 1.175103 1.871437 1.732642 1.331419 1.329231 1.439547 1.573602 1.779297 1.444781 2.050643 1.883723 2.016695 1.352255 1.811914 1.871700 2.153896 2.004333 1.890078 2.018512 1.710754 1.822013 2.135207 2.203321 2.362707 1.933187 2.094848 1.811621 1.927132 1.617819 2.400866 1.866866 2.199884 1.990041 1.847283 2.159476 1.796141 2.010094 2.173949 2.093116 1.992804 1.889458 1.786179 2.567523 3.493856 2.590132 2.326155 2.380542 1.978490 2.457182 2.495439 2.561329 2.382387 2.572418 2.627527 2.394547 2.642251 2.593985 2.678866 2.702585 2.708525 2.645812 2.701668 2.756027 2.877628 2.810372 3.073483 3.000638 2.840965 2.895486 2.897866 2.873602 2.909648 2.936334 2.972562 2.943853 2.976704 3.083752 2.879005 3.017760 2.843450 2.945084 2.661044 2.750754 2.805544 2.799544 2.839766 3.041081 2.810448 2.958273 2.890668 2.685935 2.760281 3.064845 2.885690 2.916377 2.945206 2.741469 2.921773 2.913836 2.743752 4.260461 3.458838 3.024090 4.134925 4.181946 4.977438 5.293805 5.072600 5.179418 5.244197 13.844906 13.875801 13.811757 29.744738 57.407823 57.414989 57.410974 57.397022 57.410480 57.407626 57.405929 57.393216 57.397147 57.389664 57.383559 57.374499 57.394978 57.383202 105.855155 105.853308 105.848682 105.843396 105.844473 105.845616 105.843661 495.363480 1.461355925681D+03 PT5842.300S 2018-02-12T20:52:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O O 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 H 1.121346 -0.224404 -0.212220 -0.491703 -0.427492 -0.271778 -0.541037 -0.521652 -0.254609 -0.139413 -0.179446 -0.025827 -0.390186 -0.107214 -0.508495 -0.065499 -0.238280 -0.230555 -0.370653 -0.369864 0.488018 -0.814330 0.345488 0.282764 0.268449 0.304073 0.254672 0.269747 0.233562 0.359005 0.232335 0.235213 0.212581 0.277371 0.276998 0.252470 0.253151 0.235189 0.247646 0.234577 0.00000 -18.77554 -18.77223 -18.76512 -10.00792 -9.97738 -9.97126 -9.96222 -9.95822 -9.95736 -9.95402 -9.95026 -9.94979 -9.94569 -9.94036 -9.94000 -9.93990 -9.91702 -7.90983 -5.92958 -5.92821 -5.92701 -1.00447 -0.98089 -0.95304 -0.92629 -0.92197 -0.91743 -0.90366 -0.82320 -0.75036 -0.71774 -0.71568 -0.70866 -0.67788 -0.66060 -0.62711 -0.60357 -0.58910 -0.58385 -0.55392 -0.54801 -0.51772 -0.50556 -0.48975 -0.47856 -0.45692 -0.45308 -0.44525 -0.44169 -0.42979 -0.42964 -0.41720 -0.41454 -0.41327 -0.41028 -0.40034 -0.39100 -0.38106 -0.37379 -0.36758 -0.36149 -0.35556 -0.35298 -0.34969 -0.34735 -0.34116 -0.33584 -0.31205 -0.29733 -0.28323 -0.27726 -0.27197 -0.27036 -0.26560 -0.26342 -0.26036 -0.25572 -0.24992 -0.24602 -0.22613 -0.21587 -0.20881 -0.12928 -0.09181 -0.07395 -0.04460 -0.00613 0.00531 0.01795 0.03174 0.05165 0.06236 0.06910 0.07280 0.08267 0.08978 0.09706 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74109 1.22730 0.97855 1.00424 1.16153 0.55648 1.79744 1.79620 1.79591 0.20991 0.20785 0.20948 0.69384 0.70388 0.68030 0.56920 0.25844 0.44203 1.13248 0.85925 0.95247 0.92066 0.94705 1.32492 1.10878 0.19708 0.45260 0.34607 1.13242 0.85930 0.94822 0.90305 1.24372 1.04957 1.11213 0.40201 0.25951 0.32006 1.13271 0.85900 0.96526 0.96829 0.95901 1.32555 1.01800 0.27878 0.51751 0.40226 1.13235 0.85943 0.94615 0.91586 1.22522 1.03074 1.18102 0.42536 0.32330 0.40681 1.13241 0.85933 0.94643 0.91419 1.16971 1.08210 1.15608 0.34344 0.26656 0.39883 1.13288 0.85886 0.98330 1.01607 1.21164 0.85871 1.18564 0.48599 0.30245 0.46187 1.13289 0.85885 0.98435 1.01648 1.20677 0.97942 1.06759 0.48746 0.36407 0.39913 1.17447 0.81393 0.74639 0.57627 0.73498 0.90791 0.90631 0.04439 0.19338 0.14989 1.17443 0.81405 0.74565 0.53539 0.92327 0.72560 0.90789 0.18841 0.01879 0.07928 1.17448 0.81398 0.74961 0.54247 0.86312 0.72717 0.95086 0.06922 0.03686 0.23180 1.17445 0.81390 0.74654 0.59338 0.69072 0.91116 0.94821 -0.02655 0.04985 0.15260 1.17441 0.81412 0.74410 0.62928 0.87430 0.97108 0.74239 0.10486 0.24686 0.06674 1.17460 0.81390 0.76126 0.56776 0.82853 0.86529 0.77870 0.10705 0.10585 0.08872 1.17437 0.81429 0.74889 0.66776 0.92779 0.78916 0.91351 0.18608 0.10916 0.17285 1.17443 0.81390 0.75242 0.57410 0.78627 0.95268 0.84017 0.02827 -0.04920 0.14587 1.17439 0.81405 0.75673 0.54168 0.87598 0.92692 0.80947 0.07042 0.09939 0.17563 1.17439 0.81405 0.75705 0.54189 0.87747 0.94097 0.79356 0.07555 0.13615 0.12888 1.17440 0.81406 0.75417 0.55063 0.87158 0.93161 0.80583 0.12844 0.15571 0.17159 1.17440 0.81406 0.75422 0.55136 0.87034 0.92885 0.80980 0.12250 0.12402 0.20723 1.17447 0.81404 0.76429 0.38696 0.86117 0.91044 0.78461 -0.04294 -0.21447 0.10761 1.17418 0.81434 0.72351 0.73430 0.88205 0.94059 0.91392 0.16053 0.24885 0.20439 0.51165 0.16686 0.51320 0.19636 0.51481 0.21663 0.50483 0.19613 0.51281 0.24137 0.50986 0.22900 0.51439 0.25406 0.48274 0.15223 0.51350 0.25039 0.51093 0.25659 0.51226 0.27841 0.50701 0.20882 0.50665 0.20716 0.51379 0.23830 0.51366 0.23749 0.50894 0.25775 0.50486 0.24865 0.50904 0.25842 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 S O O O O O O O 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 H 0.966333 -0.241363 -0.229991 -0.426377 -0.446243 -0.269079 -0.497417 -0.497017 -0.247903 -0.112746 -0.159572 -0.054243 -0.368147 -0.091652 -0.503851 -0.018903 -0.244656 -0.239969 -0.358011 -0.356790 0.453803 -0.796658 0.321483 0.290441 0.268568 0.299035 0.245822 0.261144 0.231548 0.365029 0.236108 0.232471 0.209324 0.284169 0.286195 0.247913 0.248852 0.233310 0.246493 0.232545 0.00000 1.54052031e+00 -1.00793147e+00 1.73344210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9156 -2.5619 4.4060 6.4271 -97.9976 -132.7827 -153.4632 1.5903 4.6940 -2.6073 30.0836 -4.7016 -25.3820 1.5903 4.6940 -2.6073 83.6025 -54.1939 68.3698 -2.6905 -20.7591 88.7053 8.2471 -1.8800 14.2771 12.3057 -7464.5411 -1728.5631 -1360.9583 51.0333 199.3850 197.9535 -89.8869 101.5334 -17.9923 -1498.5619 -1680.7782 -577.3160 4.5821 65.8155 49.2602 0 -1467.318394 5.424E-9 8.209E-6 22.36641,-3.4954887,-18.8709213,1.1823305,3.489878,-1.9384731 C01 [X(C14H18O7S1)] 1.5405203 -1.0079315 1.7334421 @ -0.000036729 -0.000036074 0.000012644 0.000000961 -0.000014189 0.000005769 0.000013041 -0.000005994 -0.000000739 0.000033620 0.000004683 -0.000030473 0.000001565 -0.000006955 0.000000111 -0.000001467 -0.000004525 -0.000002804 0.000000963 0.000006040 0.000001257 0.000003157 0.000023189 0.000018230 -0.000001321 0.000007305 0.000003433 0.000003267 0.000010702 -0.000004422 -0.000011453 0.000004671 -0.000002581 -0.000015357 -0.000004129 -0.000008852 0.000010209 -0.000005129 -0.000005658 -0.000005144 0.000010473 0.000016418 -0.000002087 0.000002455 0.000001167 0.000000760 0.000003005 -0.000002491 0.000002249 -0.000002284 0.000004055 0.000006043 0.000002452 -0.000002847 -0.000004043 -0.000000118 -0.000001917 0.000000417 -0.000003144 -0.000004789 -0.000000111 0.000002707 -0.000001323 0.000007534 0.000000219 0.000001537 0.000002971 0.000000596 0.000001554 0.000001344 -0.000001441 0.000000135 -0.000001944 -0.000002283 0.000000206 0.000001328 0.000004695 -0.000000612 -0.000000991 -0.000000169 0.000000560 -0.000003911 0.000003386 -0.000001549 -0.000001505 0.000003293 0.000008774 0.000001333 0.000000967 0.000000645 -0.000000840 -0.000000363 0.000003231 0.000000248 -0.000000120 0.000003700 0.000000791 -0.000001184 0.000002043 -0.000000817 -0.000000316 -0.000000776 -0.000001781 -0.000001019 -0.000002187 -0.000000130 -0.000001118 -0.000000908 0.000000265 0.000000765 -0.000001692 -0.000002076 0.000000415 -0.000001800 0.000000202 -0.000001883 -0.000002976 -0.000000560 0.000000421 -0.000004078 312.21059999999983 AuxInfo=1/0/N:22,15,19,20,17,18,13,21,16,11,10,9,12,14,5,7,8,6,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,16.1,17.1/rA:40SOOOOOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s2;s5s9;s3s10;s4s9;s2s11;s3s6s12;s6;s1;s16;s16;s17;s18;s19s20;s21;s9;s10;s11;s12;s14;s13;s13;s5;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000255924 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H18O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.21059999999983 0 1 AuxInfo=1/0/N:22,15,19,20,17,18,13,21,16,11,10,9,12,14,5,7,8,6,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,16.1,17.1/rA:40SOOOOOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s2;s5s9;s3s10;s4s9;s2s11;s3s6s12;s6;s1;s16;s16;s17;s18;s19s20;s21;s9;s10;s11;s12;s14;s13;s13;s5;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6609.inp" -scrdir="/scratch/" chk=000255924-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255924 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 32 16 16 16 16 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 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 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| 0.000588 0.000073 0.067624 0.027102 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.674944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.7051614095 264 612 264 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 312.21059999999983 AuxInfo=1/0/N:22,15,19,20,17,18,13,21,16,11,10,9,12,14,5,7,8,6,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,16.1,17.1/rA:40SOOOOOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s2;s5s9;s3s10;s4s9;s2s11;s3s6s12;s6;s1;s16;s16;s17;s18;s19s20;s21;s9;s10;s11;s12;s14;s13;s13;s5;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796076 0.000000 5.065518 3.238309 0.000000 1.887151 3.789544 3.230822 0.000000 5.416352 2.901516 3.757251 4.270818 0.000000 4.904071 3.228919 2.425839 3.578508 5.270623 0.000000 1.620609 4.636432 5.707231 2.851449 4.935838 5.736867 0.000000 1.619695 5.273037 5.623923 2.834739 6.578777 4.739163 2.809012 0.000000 3.552086 1.490325 2.868343 2.463028 2.489539 3.333548 3.466195 4.346769 0.000000 4.452755 2.364290 2.458535 3.017737 1.459944 3.988431 4.380449 5.502614 1.537806 0.000000 5.401136 2.424239 1.486692 3.724206 2.504843 3.232684 5.618194 6.150445 2.337560 1.554612 0.000000 2.822406 2.504912 2.541155 1.484581 3.840980 2.407594 3.444639 3.294104 1.549279 2.537227 2.869785 0.000000 5.788311 1.504049 2.534420 4.387219 2.993203 3.059228 5.845869 6.284927 2.397500 2.418471 1.546192 3.127797 0.000000 4.069774 3.097502 1.469387 2.416475 4.387567 1.454615 4.931040 4.329963 2.600296 2.965772 2.498184 1.552118 2.978365 0.000000 6.124590 4.510732 2.958213 4.714689 6.344089 1.471944 7.104456 5.861968 4.686920 5.066606 4.009198 3.753943 3.965419 2.436672 0.000000 1.866973 6.337177 5.878267 2.788700 6.351940 6.136546 2.869856 2.879515 4.942999 5.409008 6.390591 4.176827 7.119126 5.079215 7.137960 0.000000 2.815441 7.244814 6.393072 3.546213 7.489261 6.433218 4.107772 3.162076 5.921975 6.401605 7.163925 4.874114 7.917878 5.487539 7.225312 1.403655 0.000000 2.812380 6.815496 6.410646 3.525007 6.236876 7.076989 3.152058 4.120597 5.350427 5.542315 6.720625 4.931294 7.573517 5.877564 8.110321 1.403698 2.478228 0.000000 4.124352 8.483634 7.364485 4.720541 8.418687 7.637469 5.242857 4.556735 7.106175 7.390683 8.168917 6.121021 9.069539 6.612092 8.312809 2.405080 1.411476 2.838063 0.000000 4.122167 8.124159 7.378312 4.704028 7.341107 8.179338 4.543108 5.258797 6.642909 6.669151 7.787013 6.165296 8.773476 6.934050 9.081922 2.404976 2.837968 1.411347 2.446204 0.000000 4.660922 8.888817 7.821130 5.216966 8.367887 8.442512 5.440930 5.457142 7.434134 7.521983 8.460918 6.692609 9.468460 7.270759 9.186565 2.794013 2.468171 2.468096 1.420993 1.420891 0.000000 6.177498 10.318157 9.047825 6.647796 9.614662 9.789971 6.911818 6.929392 8.853896 8.816370 9.722413 8.126040 10.820330 8.595017 10.430749 4.310536 3.855943 3.855338 2.552536 2.551702 1.516717 0.000000 3.216281 2.096322 3.933270 2.720990 2.726872 4.239966 2.673866 4.136726 1.101121 2.231861 3.354224 2.196459 3.311307 3.548887 5.655199 4.696253 5.825981 4.988598 7.016598 6.347211 7.257273 8.702358 0.000000 4.183377 3.366213 2.629534 2.686199 2.070005 4.418932 4.257558 5.405394 2.227776 1.098629 2.221189 2.764744 3.406603 3.138912 5.402112 4.777953 5.751801 4.781186 6.604867 5.789576 6.634225 7.863127 2.742386 0.000000 6.353814 3.361733 2.066489 4.625410 2.756234 4.091601 6.541572 7.179895 3.351959 2.235836 1.098509 3.924438 2.234975 3.387317 4.594540 7.179200 7.938295 7.386214 8.835792 8.348570 9.033076 10.202889 4.292971 2.689156 0.000000 2.800076 2.747711 3.404783 2.141753 4.672466 2.387225 3.456919 2.747159 2.197412 3.496650 3.741557 1.106594 3.609966 2.161747 3.795786 4.411035 4.998739 5.347601 6.348805 6.622920 7.068582 8.542095 2.558317 3.831558 4.827975 0.000000 4.035547 4.166963 2.038110 2.412355 5.159890 2.115134 5.178923 4.229713 3.465075 3.701503 3.342369 2.190499 4.045895 1.107752 2.635393 4.696249 4.862898 5.574901 5.887130 6.479195 6.628855 7.882874 4.300495 3.565290 4.080015 2.726527 0.000000 6.147036 2.131186 2.629289 4.737567 4.074784 2.461599 6.409843 6.386895 3.089574 3.328039 2.209577 3.367497 1.100495 2.868475 3.152144 7.513013 8.156524 8.130810 9.341309 9.318190 9.882237 11.237888 4.041895 4.206271 2.828473 3.645223 3.904712 0.000000 6.687907 2.120153 3.445210 5.351008 3.011221 4.107051 6.552140 7.256922 3.166394 2.959697 2.211415 4.149873 1.104524 4.066543 4.894811 8.019443 8.896976 8.358471 10.026214 9.556901 10.339106 11.673121 3.902992 3.992775 2.472488 4.615939 5.115040 1.813016 0.000000 5.647771 2.454014 4.165131 4.661896 0.993514 5.294213 5.031010 6.672829 2.483928 2.005294 2.818430 3.993090 2.757449 4.644398 6.437152 6.810272 7.966885 6.783941 8.992534 7.976753 9.012744 10.318912 2.595841 2.866617 3.185825 4.639351 5.545891 3.845955 2.591820 0.000000 6.778897 4.905730 3.928312 5.542145 7.059810 2.062103 7.708311 6.319672 5.323180 5.862324 4.786414 4.461026 4.422894 3.346558 1.100402 7.926230 7.988526 8.963197 9.128341 9.980849 10.069946 11.340480 6.232196 6.315946 5.379761 4.276266 3.633275 3.451203 5.257905 7.022304 0.000000 6.726042 4.631770 2.656189 5.123062 6.118379 2.135252 7.616330 6.677982 4.869650 4.930330 3.643410 4.179326 3.744960 2.730250 1.105640 7.653334 7.813518 8.493249 8.825444 9.423787 9.586937 10.779563 5.924478 5.269437 3.986695 4.455372 2.990525 2.956366 4.548124 6.269588 1.811091 0.000000 6.055868 5.307296 3.374722 4.706289 6.948159 2.133843 7.236317 5.709057 5.223034 5.576867 4.659202 4.050898 4.865021 2.716298 1.109361 6.841197 6.726807 7.880105 7.724321 8.733605 8.676993 9.849642 6.143699 5.714630 5.226760 4.096889 2.439658 4.162734 5.846282 7.149329 1.806996 1.806043 0.000000 2.930502 7.165273 6.317596 3.620652 7.813192 5.980367 4.415185 2.708914 5.974049 6.617881 7.206387 4.736446 7.830073 5.237465 6.694497 2.177387 1.094465 3.461190 2.195277 3.932094 3.468277 4.746202 5.963172 6.093372 8.041927 4.673949 4.569960 7.927369 8.862812 8.213651 7.366669 7.393125 6.133982 0.000000 2.926008 6.383669 6.349165 3.584640 5.556139 7.144337 2.705004 4.427050 4.938028 5.077637 6.413383 4.839816 7.207762 5.934528 8.285605 2.177787 3.461405 1.094411 3.932140 2.194755 3.467889 4.744918 4.434682 4.379924 7.058627 5.309358 5.825493 7.881375 7.889473 6.069209 9.125985 8.609584 8.198027 4.351007 0.000000 4.983829 9.283426 7.980636 5.516305 9.358563 8.116933 6.210481 5.151162 7.955555 8.259233 8.912781 6.847751 9.810527 7.185300 8.647076 3.401346 2.168567 3.933752 1.095704 3.439938 2.180641 2.756591 7.935244 7.483523 9.567836 7.012008 6.356629 9.990383 10.804874 9.933675 9.426864 9.192806 7.944177 2.523595 5.027778 0.000000 4.980373 8.692600 8.002285 5.490499 7.575810 9.005552 5.138192 6.227202 7.208500 7.083484 8.282106 6.917276 9.318973 7.704875 9.926111 3.401037 3.933606 2.168112 3.440016 1.095645 2.180676 2.755510 6.860379 6.167245 8.754828 7.448388 7.307814 9.951079 10.019806 8.248390 10.853384 10.192692 9.623403 5.027687 2.522409 4.346710 0.000000 6.668265 10.793068 9.713089 7.246014 9.894526 10.546713 7.172990 7.535289 9.310350 9.235628 10.258933 8.729487 11.352261 9.313310 11.269977 4.832921 4.615448 4.108595 3.426599 2.716451 2.179802 1.103507 9.059971 8.276916 10.717998 9.164080 8.680822 11.850901 12.148098 10.595348 12.187507 11.596807 10.750614 5.575226 4.828601 3.749102 2.511416 0.000000 6.637371 10.449442 8.874929 6.806715 9.603674 9.806004 7.437625 7.448943 8.993320 8.791646 9.598175 8.266013 10.802690 8.564159 10.335370 4.801469 4.344657 4.340143 3.080655 3.073848 2.170152 1.107239 8.955406 7.782099 9.976938 8.786491 7.799836 11.210786 11.640561 10.377620 11.293364 10.589670 9.725174 5.196390 5.189313 3.194046 3.182231 1.780011 0.000000 6.670455 10.991432 9.700403 7.251862 10.499826 10.242300 7.515882 7.195511 9.555166 9.625173 10.469279 8.704665 11.517654 9.136877 10.823287 4.834009 4.108605 4.617306 2.715290 3.428771 2.180320 1.103519 9.413164 8.707591 10.994394 9.020303 8.362665 11.860689 12.418004 11.171550 11.685185 11.242345 10.165845 4.828680 5.577188 2.507650 3.752456 1.787740 1.780310 0.000000 C14H18O7S 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 0 312.21059999999983 AuxInfo=1/0/N:22,15,19,20,17,18,13,21,16,11,10,9,12,14,5,7,8,6,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,16.1,17.1/rA:40SOOOOOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;s2;s5s9;s3s10;s4s9;s2s11;s3s6s12;s6;s1;s16;s16;s17;s18;s19s20;s21;s9;s10;s11;s12;s14;s13;s13;s5;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489600 0.1344819 0.1277744 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= 14878 NPrTT= 75206 LenC2= 12476 LenP2D= 38446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1466.65636329962 -1466.02763869424 0.628724605376 -1466.78641738158 -0.758778687342 -1467.05879500201 -0.272377620421 -1467.21119938179 -0.152404379781 -1467.31018711228 -0.098987730492 -1467.30874658979 0.001440522484 -1467.31676105533 -0.008014465540 -1467.31820624871 -0.001445193372 -1467.31827440381 -0.000068155107 -1467.31828698014 -0.000012576331 -1467.31837176307 -0.000084782924 -1467.31836958581 0.000002177254 -1467.31837189145 -0.000002305634 -1467.31837257854 -0.000000687089 -1467.31837268307 -0.000000104533 -1467.31837269731 -0.000000014239 -1467.31837270280 -0.000000005490 -1467.31837270320 -0.000000000399 -1467.31837270322 -0.000000000026 -1467.31837270324 -0.000000000015 -1467.31837270 21 1.461356000494e+03 -7.607260576192e+03 2.598881041586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134323. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.85D+02 7.73D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.54D+02 3.91D+00. 120 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.10D+00 2.82D-01. 120 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 6.36D-04 2.57D-03. 92 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.13D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 6.67D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.50D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 583 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.401 1.338 191.827 -25.050 4.188 155.194 378.336 7.327 423.364 -49.501 13.174 328.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3801.100S 2018-02-12T21:08:57.000+01:00 -88.31899 -18.80887 -18.79039 -18.78899 -18.77948 -18.77553 -18.77223 -18.76512 -10.00793 -9.97738 -9.97125 -9.96222 -9.95822 -9.95736 -9.95402 -9.95026 -9.94979 -9.94568 -9.94037 -9.94000 -9.93989 -9.91702 -7.90984 -5.92958 -5.92822 -5.92701 -1.00447 -0.98090 -0.95303 -0.92629 -0.92197 -0.91743 -0.90366 -0.82321 -0.75036 -0.71774 -0.71568 -0.70866 -0.67788 -0.66060 -0.62710 -0.60357 -0.58910 -0.58385 -0.55392 -0.54801 -0.51772 -0.50556 -0.48975 -0.47856 -0.45692 -0.45308 -0.44526 -0.44169 -0.42979 -0.42964 -0.41720 -0.41453 -0.41327 -0.41027 -0.40034 -0.39100 -0.38106 -0.37379 -0.36757 -0.36149 -0.35556 -0.35298 -0.34969 -0.34735 -0.34115 -0.33584 -0.31205 -0.29733 -0.28323 -0.27726 -0.27197 -0.27036 -0.26560 -0.26342 -0.26036 -0.25572 -0.24991 -0.24602 -0.22613 -0.21586 -0.20881 -0.12928 -0.09180 -0.07395 -0.04460 -0.00614 0.00531 0.01796 0.03173 0.05166 0.06236 0.06910 0.07280 0.08268 0.08978 0.09707 0.10205 0.11174 0.11334 0.12157 0.12386 0.12685 0.13053 0.13428 0.13692 0.14184 0.15003 0.15497 0.15737 0.16002 0.16793 0.17379 0.17765 0.18137 0.19280 0.19640 0.20142 0.21747 0.21942 0.22424 0.22925 0.24073 0.24208 0.24786 0.25514 0.25954 0.26558 0.28542 0.28961 0.30271 0.30821 0.31050 0.31384 0.32057 0.32540 0.32624 0.33059 0.33545 0.35576 0.35748 0.36468 0.36534 0.37130 0.37329 0.38105 0.38436 0.39306 0.39341 0.39659 0.40339 0.40664 0.41764 0.42432 0.42714 0.45591 0.46307 0.46816 0.46863 0.47599 0.48538 0.50581 0.52159 0.53109 0.54004 0.58047 0.59043 0.59910 0.60485 0.62902 0.63466 0.65478 0.67871 0.68996 0.70500 0.71077 0.71358 0.72692 0.74899 0.76864 0.77840 0.78658 0.81390 0.82521 0.82904 0.84428 0.85189 0.85687 0.86969 0.87309 0.89210 0.90495 0.91287 0.91395 0.93792 0.95205 0.96482 0.97009 0.97181 0.98112 1.00061 1.01179 1.03233 1.04236 1.06164 1.06325 1.07039 1.07555 1.08673 1.09007 1.11145 1.12040 1.14403 1.14672 1.15556 1.16618 1.19184 1.20676 1.22622 1.24626 1.25177 1.27515 1.31710 1.39562 1.41241 1.42485 1.43854 1.54257 1.68216 1.70579 1.74568 1.80440 1.83772 5.03994 5.11311 5.17317 7.33906 22.26122 22.38550 22.49219 22.50803 22.53450 22.53811 22.56149 22.58139 22.58298 22.62042 22.62445 22.64801 22.66661 22.74487 41.40607 41.41483 41.48438 41.51820 41.53266 41.54531 41.56813 191.57812 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 S O O O O O O O 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 H 0.966279 -0.241382 -0.229964 -0.426440 -0.446227 -0.269053 -0.497400 -0.497016 -0.247985 -0.112747 -0.159711 -0.053709 -0.367957 -0.091893 -0.503844 -0.018933 -0.244733 -0.239832 -0.357989 -0.356767 0.453651 -0.796601 0.321465 0.290397 0.268612 0.298941 0.245817 0.261107 0.231495 0.365039 0.236115 0.232457 0.209315 0.284198 0.286168 0.247924 0.248847 0.233313 0.246499 0.232547 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 S O O O O O O O C C C C C C C C C C C C C C 0.966279 -0.241382 -0.229964 -0.426440 -0.081188 -0.269053 -0.497400 -0.497016 0.073480 0.177650 0.108901 0.245232 0.124645 0.153924 0.174043 -0.018933 0.039464 0.046336 -0.110066 -0.107921 0.453651 -0.084242 0.00000 1.53838755e+00 8.59110861e-01 -1.81378669e+00 2.59400759e+02 1.33842669e+00 1.91826594e+02 -2.50495454e+01 4.18796568e+00 1.55194154e+02 -11.7406 -9.5302 -0.0024 -0.0023 -0.0019 5.5939 9.7460 14.1582 30.2078 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 -11.3539 6.2519 30.0917 32.1559 44.0077 68.0163 88.4109 109.8798 124.6237 131.4083 138.9107 156.4635 164.7457 196.0097 213.3408 226.5376 239.5875 275.9706 293.1092 297.3072 315.1510 331.5211 355.2996 379.7944 385.6839 407.4728 409.6658 421.6042 447.7002 492.0503 500.9370 521.8006 542.4328 590.6642 605.5707 620.6705 698.6961 704.4593 728.7168 778.0205 778.3296 809.1463 828.1426 833.0928 835.8717 848.7528 854.3002 875.7455 915.2469 923.8889 949.5052 957.6449 965.5118 981.2666 985.4229 992.4866 992.7361 997.6492 1018.6243 1038.6202 1049.4206 1054.5363 1055.8830 1056.6976 1104.0066 1114.1412 1121.9695 1139.1829 1148.8291 1187.2963 1189.9016 1202.3386 1219.6778 1250.3513 1267.5423 1269.8732 1280.7110 1299.6806 1305.9015 1313.3127 1329.0922 1340.4209 1350.3232 1372.1689 1383.0485 1394.2977 1400.4399 1428.4631 1455.7428 1461.6696 1470.2315 1473.1433 1474.9349 1479.0154 1594.0842 1595.3653 2955.9348 2982.3263 3008.6186 3022.6013 3028.9323 3051.3078 3065.4187 3087.0679 3095.6383 3106.7501 3114.6871 3120.5394 3120.8631 3141.0923 3142.7200 3165.8453 3168.8470 3524.6897 1.0792 4.4029 5.1041 4.7778 5.4905 5.2794 3.4292 5.1796 4.8071 6.9208 4.8963 1.6257 3.2494 5.8346 3.5441 7.9155 3.9299 5.6979 4.9412 5.1143 4.9766 6.3365 3.9778 4.5035 4.0975 2.8718 3.0813 1.4779 8.3797 5.1190 3.3351 4.9925 6.9851 6.6704 8.4725 6.9602 5.8581 3.3924 5.0347 4.6879 3.9285 3.6859 1.5979 4.3162 6.0223 1.2484 4.1139 4.6742 4.4935 3.2236 5.5488 11.7112 1.3209 2.7437 1.3870 1.4389 5.6031 4.2382 4.9634 3.2140 1.6056 2.4496 2.6947 1.8409 1.8524 1.3144 1.2872 1.3621 1.3647 1.1385 1.8346 1.4148 3.0532 1.4724 1.2788 1.2664 1.2543 1.2605 1.2696 1.3430 1.2858 1.3159 1.3234 1.3334 6.0051 3.0070 1.2175 1.1413 1.0512 1.0868 1.1043 2.1832 1.0974 1.0519 6.0163 6.9213 1.0349 1.0393 1.0854 1.0628 1.0852 1.0994 1.0944 1.0894 1.1002 1.1014 1.0902 1.1009 1.0913 1.0892 1.0894 1.0959 1.0972 1.0655 0.0001 0.0001 0.0027 0.0029 0.0063 0.0144 0.0158 0.0368 0.0440 0.0704 0.0557 0.0234 0.0520 0.1321 0.0950 0.2393 0.1329 0.2557 0.2501 0.2663 0.2912 0.4103 0.2959 0.3827 0.3591 0.2809 0.3047 0.1548 0.9896 0.7302 0.4931 0.8009 1.2109 1.3711 1.8306 1.5798 1.6849 0.9919 1.5752 1.6719 1.4022 1.4218 0.6457 1.7650 2.4791 0.5299 1.7690 2.1121 2.2178 1.6212 2.9474 6.3279 0.7255 1.5566 0.7935 0.8351 3.2535 2.4853 3.0343 2.0427 1.0418 1.6050 1.7701 1.2111 1.3302 0.9613 0.9547 1.0414 1.0612 0.9456 1.5305 1.2050 2.6761 1.3563 1.2105 1.2032 1.2122 1.2545 1.2757 1.3648 1.3382 1.3930 1.4218 1.4792 6.7678 3.4442 1.4069 1.3721 1.3125 1.3681 1.4064 2.7915 1.4066 1.3557 9.0075 10.3790 5.3279 5.4464 5.7889 5.7208 5.8661 6.0308 6.0592 6.1171 6.2117 6.2634 6.2314 6.3164 6.2626 6.3315 6.3396 6.4714 6.4915 7.7991 0.9251 0.6654 0.9373 0.1807 0.1376 0.0723 0.9307 4.1784 2.7351 0.8950 1.4581 0.8729 3.4380 9.4881 3.4252 15.1381 15.1856 19.9617 2.1764 11.5125 13.6871 2.3881 7.2053 0.1887 0.8006 0.0444 12.5587 160.9581 42.5796 5.8114 32.7914 12.6878 60.4256 4.9891 141.5071 0.2512 19.0713 2.6867 5.4616 0.6118 27.6663 34.6153 95.8786 38.1350 18.2172 0.0321 49.0834 60.7060 68.5731 16.3397 90.6256 83.7252 4.0346 34.6031 0.2667 4.3920 2.2172 4.2597 253.9446 81.5251 21.0400 32.5349 34.7678 5.9979 27.4715 2.3170 7.6988 11.3963 0.5886 13.3132 2.8966 31.6232 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