Gaussian 09 GINC-KIMIK2031 CBGUSER 000171767 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 500.46119999999985 0 1 AuxInfo=1/0/N:31,32,29,30,25,26,27,28,15,16,23,24,19,20,17,18,22,21,13,14,7,9,10,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,24)(22,23,25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:46SSSSOOOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;;;;;s1s13s15;s2s14s16;s5s15;s6s16;s1s14;s2s13s21;s3s19;s4s20;s15;s16;s23;s24;s25s27;s26s28;s5;s6;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12998.inp" -scrdir="/scratch/" chk=000171767.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171767 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 32 32 32 32 16 16 16 16 16 16 16 16 14 14 12 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 13 13 14 14 15 15 15 16 16 16 19 20 21 23 24 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32 17 21 18 22 7 9 10 23 8 11 12 24 19 31 20 32 45 46 17 22 18 21 17 19 25 18 20 26 23 24 22 27 28 29 33 30 34 29 35 30 36 37 38 39 40 41 42 43 44 1.7296 1.7358 1.7298 1.7359 1.634 1.4547 1.4537 1.7494 1.634 1.4547 1.4535 1.7495 1.3653 1.4249 1.3652 1.425 0.9861 0.9861 1.3171 1.3602 1.3173 1.3601 1.4449 1.395 1.395 1.4448 1.395 1.3951 1.3949 1.3949 1.3662 1.395 1.3949 1.3948 1.0875 1.3947 1.0876 1.3949 1.0858 1.3948 1.086 1.0862 1.0861 1.0935 1.0956 1.0939 1.0934 1.0955 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 17 18 7 7 7 9 9 10 8 8 8 11 11 12 19 20 3 4 17 18 17 17 19 18 18 20 1 1 13 2 2 14 5 5 15 6 6 16 1 1 14 2 2 13 3 3 19 4 4 20 15 15 29 16 16 30 23 23 29 24 24 30 25 25 27 26 26 28 5 5 5 39 39 40 6 6 6 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 21 22 9 10 23 10 23 23 11 12 24 12 24 24 31 32 45 46 22 21 19 25 25 20 26 26 13 15 15 14 16 16 15 23 23 16 24 24 14 22 22 13 21 21 19 27 27 20 28 28 29 33 33 30 34 34 29 35 35 30 36 36 27 37 37 28 38 38 39 40 41 40 41 41 42 43 44 43 44 44 87.5172 87.5085 107.0525 108.1832 105.1108 120.7924 107.8631 106.8177 107.0389 108.1828 105.1108 120.793 107.8679 106.8262 116.9214 116.9172 115.4089 115.4153 108.115 108.1251 120.9854 119.0129 120.0016 120.993 119.0254 119.9817 117.3278 117.9874 124.6848 117.3209 117.991 124.6881 120.2041 119.7963 119.9996 120.2042 119.7926 120.0032 132.963 109.7374 117.2996 132.9516 109.7459 117.3025 121.0198 118.9871 119.9931 121.0153 118.9895 119.9952 119.9988 120.9981 119.0031 120.0153 120.9843 119.0003 120.0052 121.8526 118.1421 120.0101 121.8488 118.1409 120.0016 119.9832 120.0151 119.9946 119.9859 120.0195 108.6023 112.7633 108.7937 109.1508 108.4392 109.0025 108.5929 112.7671 108.7895 109.154 108.4362 109.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 22 22 18 18 9 10 23 7 7 9 9 10 10 11 12 24 8 8 11 11 12 12 31 31 19 19 19 32 32 20 20 20 22 22 17 17 21 21 18 18 19 19 25 25 17 17 25 25 17 17 19 19 20 20 26 26 18 18 26 26 18 18 20 20 5 5 15 15 6 6 16 16 1 1 14 14 3 3 19 19 4 4 20 20 15 15 33 33 16 16 34 34 23 23 35 35 24 24 36 36 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 17 17 21 21 18 18 22 22 7 7 7 23 23 23 23 23 23 8 8 8 24 24 24 24 24 24 19 19 31 31 31 20 20 32 32 32 17 17 22 22 18 18 21 21 17 17 17 17 19 19 19 19 25 25 25 25 18 18 18 18 20 20 20 20 26 26 26 26 23 23 23 23 24 24 24 24 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 13 15 14 22 14 16 13 21 45 45 45 19 27 19 27 19 27 46 46 46 20 28 20 28 20 28 15 23 39 40 41 16 24 42 43 44 1 15 2 21 2 16 1 22 1 13 1 13 5 23 5 23 29 33 29 33 2 14 2 14 6 24 6 24 30 34 30 34 3 27 3 27 4 28 4 28 2 13 2 13 29 35 29 35 30 36 30 36 27 37 27 37 28 38 28 38 25 37 25 37 26 38 26 38 0.0113 179.9995 -179.9977 -0.0077 0.0179 -179.988 -179.9971 -0.0141 -53.5012 174.8653 61.0285 70.0582 -109.9943 -175.9781 3.9694 -44.7316 135.2159 -53.5075 174.8681 61.0218 70.0698 -109.9999 -175.9798 3.9506 -44.7233 135.207 90.0114 -90.0103 132.0176 10.9125 -110.1381 90.0032 -90.0138 132.0365 10.9314 -110.1305 -0.0111 -179.9984 179.9865 0.0046 -0.0156 179.9907 179.9929 0.0036 90.0454 -89.9674 -89.9983 89.9889 -0.0564 179.9653 179.9877 0.0095 -179.9662 -0.0611 -0.0095 179.8956 90.04 -89.9664 -89.9901 90.0035 -0.0519 179.9652 179.9785 -0.0044 -179.9659 -0.0639 0.0043 179.9064 -0.0456 -179.9925 179.9328 -0.0142 -0.0533 -179.983 179.9297 0.0 -179.9825 0.0035 0.0093 179.9953 -179.9291 0.2031 0.0189 -179.8489 -179.9265 0.2032 0.0046 -179.8657 0.0143 179.9463 -179.8928 0.0392 0.0002 179.9418 -179.9038 0.0377 -0.019 -179.9509 179.8536 -0.0783 -0.0047 -179.9462 179.8703 -0.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 276 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 46 46 46 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= 27966 NPrTT= 140366 LenC2= 19209 LenP2D= 56327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 4.99D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00180 0.00759 0.01092 0.01097 0.01364 0.01496 0.01583 0.01780 0.01803 0.01843 0.01861 0.01919 0.01983 0.02035 0.02067 0.02141 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02164 0.02168 0.02169 0.02185 0.02275 0.02303 0.02419 0.02619 0.02994 0.03309 0.03936 0.04599 0.09308 0.10088 0.10252 0.10376 0.10635 0.11036 0.11177 0.11864 0.12899 0.13336 0.14500 0.15789 0.15999 0.16000 0.16000 0.16001 0.16001 0.16006 0.16013 0.16035 0.16102 0.16167 0.16251 0.16483 0.17108 0.17447 0.19856 0.20775 0.22003 0.22102 0.22331 0.23514 0.24361 0.24715 0.24861 0.24888 0.24989 0.24998 0.24999 0.25000 0.25000 0.25047 0.25311 0.25511 0.27049 0.28333 0.28678 0.30396 0.30570 0.30725 0.31410 0.32002 0.32330 0.34177 0.34312 0.34364 0.34395 0.34420 0.34624 0.35099 0.35143 0.35264 0.35280 0.35284 0.35307 0.38685 0.38824 0.39863 0.41124 0.41388 0.41788 0.43158 0.43258 0.43784 0.45075 0.45130 0.45225 0.46037 0.46466 0.46487 0.46677 0.46726 0.48453 0.49365 0.50224 0.51054 0.51201 0.52028 0.52862 0.55827 0.58426 0.59520 0.60199 0.63881 0.90243 0.93881 0.94339 RFO step: Lambda=-3.81950477D-08. 1 2 0.00080306 0.00000021 0.00000011 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 R43 R44 R45 R46 R47 R48 R49 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 A78 A79 A80 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 3.56529 3.38404 3.56530 3.38404 3.53310 3.06132 3.04359 3.57512 3.53310 3.06132 3.04360 3.57513 2.61413 2.82111 2.61415 2.82112 1.89210 1.89210 2.51738 2.58872 2.51737 2.58872 2.76796 2.72439 2.69247 2.76796 2.72439 2.69247 2.67572 2.67573 2.66430 2.64934 2.64934 2.65695 2.07118 2.65695 2.07118 2.66740 2.06869 2.66740 2.06869 2.06635 2.06635 2.07750 2.08487 2.08055 2.07750 2.08487 2.08055 1.50891 1.50892 1.88902 1.90139 1.66348 2.07000 1.86693 2.02632 1.88902 1.90139 1.66351 2.06999 1.86692 2.02632 2.07845 2.07845 1.86782 1.86781 1.94569 1.94569 2.13003 2.08315 2.06874 2.13005 2.08313 2.06874 1.98653 2.06643 2.23000 1.98653 2.06642 2.23001 2.15822 2.08076 2.03750 2.15821 2.08076 2.03749 2.29965 1.92403 2.05950 2.29965 1.92403 2.05950 2.10431 1.99842 2.18027 2.10433 1.99839 2.18027 2.13633 2.07140 2.07541 2.13634 2.07140 2.07540 2.05257 2.09388 2.13673 2.05257 2.09388 2.13673 2.09056 2.09832 2.09430 2.09056 2.09832 2.09430 1.81408 1.90225 1.91166 1.93035 1.92905 1.96981 1.81408 1.90225 1.91166 1.93035 1.92904 1.96981 -0.01098 -3.13143 -3.13065 0.01197 -0.01095 -3.13143 -3.13066 0.01195 1.19456 -1.07850 3.11142 1.22042 -1.94106 -3.12703 -0.00532 -0.77125 2.35046 1.19474 -1.07830 3.11160 1.22050 -1.94102 -3.12694 -0.00529 -0.77119 2.35047 1.50576 -1.76428 3.07798 1.01922 -1.14357 1.50563 -1.76451 3.07798 1.01923 -1.14357 0.00646 3.12452 -3.13694 0.00358 0.00643 3.12453 -3.13691 0.00360 2.64706 -0.47006 -0.43955 2.72652 -0.04086 -3.05694 3.04618 0.03010 3.07315 -0.07881 -0.01540 3.11584 2.64715 -0.47001 -0.43942 2.72661 -0.04085 -3.05684 3.04615 0.03016 3.07307 -0.07885 -0.01543 3.11583 0.06944 -3.05009 3.09135 -0.02817 0.06943 -3.05004 3.09126 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0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00006 -0.00001 -0.00003 0.00002 -0.00007 0.00005 0.00006 -0.00001 -0.00003 0.00002 -0.00007 -0.00002 -0.00010 0.00006 0.00005 -0.00007 -0.00010 0.00007 0.00008 -0.00051 -0.00047 -0.00051 0.00031 0.00031 0.00018 0.00018 0.00024 0.00023 -0.00052 -0.00048 -0.00052 0.00026 0.00027 0.00013 0.00015 0.00019 0.00021 0.00039 0.00037 -0.00047 -0.00049 -0.00043 0.00043 0.00046 -0.00047 -0.00049 -0.00043 -0.00001 0.00007 0.00006 0.00005 0.00004 0.00007 0.00002 0.00003 -0.00035 -0.00043 -0.00042 -0.00051 -0.00011 -0.00009 -0.00003 -0.00002 0.00009 0.00011 0.00002 0.00004 -0.00039 -0.00042 -0.00048 -0.00051 -0.00010 -0.00014 -0.00001 -0.00005 0.00012 0.00013 0.00003 0.00004 0.00006 0.00006 0.00003 0.00004 0.00005 0.00003 0.00007 0.00005 -0.00008 -0.00007 -0.00009 -0.00008 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 -0.00005 0.00001 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0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00010 -0.00002 -0.00010 0.00001 -0.00002 0.00004 0.00010 -0.00002 -0.00010 0.00002 -0.00003 -0.00003 -0.00011 0.00006 0.00005 -0.00009 -0.00012 0.00007 0.00009 -0.00089 -0.00093 -0.00085 0.00057 0.00051 0.00043 0.00037 0.00041 0.00036 -0.00089 -0.00095 -0.00086 0.00045 0.00045 0.00031 0.00031 0.00031 0.00032 0.00042 0.00034 -0.00064 -0.00058 -0.00061 0.00044 0.00048 -0.00063 -0.00058 -0.00060 0.00000 0.00009 0.00006 0.00004 0.00006 0.00009 0.00001 0.00002 -0.00042 -0.00051 -0.00048 -0.00056 -0.00010 -0.00004 -0.00005 0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00045 -0.00049 -0.00056 -0.00059 -0.00010 -0.00015 0.00000 -0.00005 0.00012 0.00009 0.00002 -0.00001 0.00003 0.00009 -0.00004 0.00002 0.00003 0.00002 0.00007 0.00006 -0.00009 -0.00007 -0.00009 -0.00007 0.00000 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00002 0.00005 0.00002 0.00002 0.00003 0.00001 0.00002 3.56541 3.38408 3.56541 3.38408 3.53317 3.06138 3.04364 3.57518 3.53317 3.06138 3.04365 3.57518 2.61423 2.82106 2.61423 2.82106 1.89210 1.89210 2.51733 2.58867 2.51733 2.58867 2.76792 2.72434 2.69250 2.76791 2.72433 2.69251 2.67570 2.67570 2.66428 2.64933 2.64933 2.65692 2.07118 2.65692 2.07118 2.66743 2.06869 2.66743 2.06869 2.06635 2.06635 2.07751 2.08488 2.08056 2.07751 2.08488 2.08056 1.50888 1.50888 1.88891 1.90161 1.66336 2.06998 1.86703 2.02624 1.88892 1.90160 1.66337 2.06998 1.86702 2.02624 2.07832 2.07831 1.86791 1.86790 1.94572 1.94572 2.13002 2.08314 2.06876 2.13002 2.08315 2.06875 1.98651 2.06639 2.23006 1.98651 2.06639 2.23006 2.15814 2.08083 2.03750 2.15814 2.08082 2.03750 2.29963 1.92404 2.05952 2.29963 1.92404 2.05952 2.10438 1.99835 2.18026 2.10438 1.99835 2.18027 2.13632 2.07133 2.07550 2.13632 2.07133 2.07549 2.05257 2.09389 2.13672 2.05257 2.09389 2.13672 2.09056 2.09834 2.09429 2.09056 2.09834 2.09429 1.81412 1.90235 1.91164 1.93025 1.92906 1.96979 1.81412 1.90235 1.91164 1.93025 1.92905 1.96979 -0.01101 -3.13153 -3.13059 0.01202 -0.01104 -3.13154 -3.13058 0.01204 1.19367 -1.07943 3.11056 1.22098 -1.94055 -3.12661 -0.00495 -0.77084 2.35082 1.19385 -1.07926 3.11074 1.22095 -1.94057 -3.12664 -0.00497 -0.77088 2.35079 1.50617 -1.76394 3.07734 1.01864 -1.14419 1.50606 -1.76403 3.07736 1.01866 -1.14417 0.00647 3.12461 -3.13687 0.00362 0.00649 3.12461 -3.13689 0.00362 2.64663 -0.47057 -0.44002 2.72596 -0.04097 -3.05698 3.04613 0.03012 3.07319 -0.07876 -0.01541 3.11584 2.64669 -0.47050 -0.43997 2.72602 -0.04095 -3.05699 3.04615 0.03012 3.07319 -0.07876 -0.01541 3.11582 0.06947 -3.05000 3.09131 -0.02816 0.06946 -3.05002 3.09133 -0.02815 3.12851 -0.01221 -0.01222 3.13024 -3.11170 0.03196 0.00896 -3.13056 -3.11172 0.03196 0.00895 -3.13056 -0.00438 3.13573 -3.13559 0.00451 -0.00437 3.13573 -3.13558 0.00452 0.00796 -3.13215 -3.13576 0.00732 0.00796 -3.13214 -3.13577 0.00732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.003139 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.301483e-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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 13 13 14 14 15 15 15 16 16 16 19 20 21 23 24 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32 17 21 18 22 7 9 10 23 8 11 12 24 19 31 20 32 45 46 17 22 18 21 17 19 25 18 20 26 23 24 22 27 28 29 33 30 34 29 35 30 36 37 38 39 40 41 42 43 44 1.8867 1.7908 1.8867 1.7908 1.8696 1.62 1.6106 1.8919 1.8696 1.62 1.6106 1.8919 1.3833 1.4929 1.3833 1.4929 1.0013 1.0013 1.3321 1.3699 1.3321 1.3699 1.4647 1.4417 1.4248 1.4647 1.4417 1.4248 1.4159 1.4159 1.4099 1.402 1.402 1.406 1.096 1.406 1.096 1.4115 1.0947 1.4115 1.0947 1.0935 1.0935 1.0994 1.1033 1.101 1.0994 1.1033 1.101 -DE/DX = 0.0|-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 = 0.0001|-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 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 A78 A79 A80 17 18 7 7 7 9 9 10 8 8 8 11 11 12 19 20 3 4 17 18 17 17 19 18 18 20 1 1 13 2 2 14 5 5 15 6 6 16 1 1 14 2 2 13 3 3 19 4 4 20 15 15 29 16 16 30 23 23 29 24 24 30 25 25 27 26 26 28 5 5 5 39 39 40 6 6 6 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 21 22 9 10 23 10 23 23 11 12 24 12 24 24 31 32 45 46 22 21 19 25 25 20 26 26 13 15 15 14 16 16 15 23 23 16 24 24 14 22 22 13 21 21 19 27 27 20 28 28 29 33 33 30 34 34 29 35 35 30 36 36 27 37 37 28 38 38 39 40 41 40 41 41 42 43 44 43 44 44 86.4544 86.4545 108.2331 108.9418 95.3101 118.6022 106.9673 116.0998 108.2328 108.9418 95.3122 118.6019 106.9665 116.0997 119.0863 119.0865 107.0179 107.0176 111.4798 111.4801 122.0416 119.3557 118.5299 122.0427 119.3544 118.5299 113.82 118.3974 127.7696 113.8197 118.397 127.7703 123.6567 119.2188 116.7399 123.6564 119.219 116.7394 131.7601 110.2391 118.0008 131.7601 110.2391 118.0008 120.5681 114.5009 124.9202 120.5695 114.4994 124.9203 122.4029 118.6825 118.912 122.4032 118.6825 118.9117 117.6038 119.9704 122.4257 117.6039 119.9703 122.4257 119.7803 120.225 119.9947 119.7801 120.2251 119.9948 103.9393 108.9907 109.5299 110.6011 110.5261 112.8616 103.9391 108.9907 109.5302 110.6009 110.5258 112.862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 22 22 18 18 9 10 23 7 7 9 9 10 10 11 12 24 8 8 11 11 12 12 31 31 19 19 19 32 32 20 20 20 22 22 17 17 21 21 18 18 19 19 25 25 17 17 25 25 17 17 19 19 20 20 26 26 18 18 26 26 18 18 20 20 5 5 15 15 6 6 16 16 1 1 14 14 3 3 19 19 4 4 20 20 15 15 33 33 16 16 34 34 23 23 35 35 24 24 36 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 17 17 21 21 18 18 22 22 7 7 7 23 23 23 23 23 23 8 8 8 24 24 24 24 24 24 19 19 31 31 31 20 20 32 32 32 17 17 22 22 18 18 21 21 17 17 17 17 19 19 19 19 25 25 25 25 18 18 18 18 20 20 20 20 26 26 26 26 23 23 23 23 24 24 24 24 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 13 15 14 22 14 16 13 21 45 45 45 19 27 19 27 19 27 46 46 46 20 28 20 28 20 28 15 23 39 40 41 16 24 42 43 44 1 15 2 21 2 16 1 22 1 13 1 13 5 23 5 23 29 33 29 33 2 14 2 14 6 24 6 24 30 34 30 34 3 27 3 27 4 28 4 28 2 13 2 13 29 35 29 35 30 36 30 36 27 37 27 37 28 38 28 38 25 37 25 37 26 38 26 -0.6291 -179.4175 -179.373 0.6858 -0.6272 -179.4175 -179.3735 0.6845 68.4431 -61.7934 178.271 69.9248 -111.2144 -179.1658 -0.305 -44.1895 134.6713 68.4537 -61.7822 178.2814 69.9296 -111.2125 -179.1607 -0.3029 -44.1858 134.6721 86.2737 -101.0859 176.355 58.3972 -65.5219 86.266 -101.099 176.3554 58.3978 -65.522 0.3703 179.0219 -179.7332 0.2053 0.3684 179.0222 -179.7314 0.2061 151.6652 -26.9325 -25.1842 156.218 -2.3413 -175.1499 174.5333 1.7247 176.0783 -4.5153 -0.8821 178.5242 151.6705 -26.9296 -25.1767 156.2233 -2.3407 -175.144 174.5314 1.7281 176.074 -4.5179 -0.8842 178.5239 3.9785 -174.7572 177.1215 -1.6142 3.978 -174.7544 177.1159 -1.6165 179.2554 -0.6957 -0.6949 179.354 -178.2874 1.8309 0.5163 -179.3654 -178.2849 1.8338 0.5158 -179.3656 -0.2492 179.6639 -179.6542 0.2589 -0.2499 179.665 -179.6568 0.2581 0.4529 -179.4604 -179.6685 0.4182 0.4549 -179.4602 -179.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 500.46119999999985 AuxInfo=1/0/N:31,32,29,30,25,26,27,28,15,16,23,24,19,20,17,18,22,21,13,14,7,9,10,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,24)(22,23,25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:46SSSSOOOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;;;;;s1s13s15;s2s14s16;s5s15;s6s16;s1s14;s2s13s21;s3s19;s4s20;s15;s16;s23;s24;s25s27;s26s28;s5;s6;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138015 0.000000 6.118967 8.607231 0.000000 8.607118 6.119121 13.331058 0.000000 3.664019 5.809803 2.991474 10.354557 0.000000 5.809783 3.664318 10.354759 2.991283 7.371584 0.000000 6.755135 8.474071 1.634020 13.194070 3.253110 10.261844 0.000000 8.474082 6.755450 13.194174 1.634047 10.261745 3.253081 13.195261 0.000000 7.231748 9.861285 1.454674 14.743653 4.389592 11.760264 2.485997 14.603661 0.000000 5.892195 8.606890 1.453710 12.787802 2.803583 9.856981 2.503159 12.495405 2.528730 0.000000 9.861303 7.232056 14.743744 1.454707 11.760159 4.389479 14.603656 2.485828 16.148322 14.222077 0.000000 8.606750 5.892411 12.787885 1.453539 9.856847 2.803463 12.495407 2.503042 14.222095 12.266660 2.528618 0.000000 2.611128 2.842776 5.968548 8.583493 3.461039 5.742440 6.008624 8.894593 7.127901 6.172058 9.824122 8.275002 0.000000 2.842640 2.611325 8.583440 5.968699 5.742273 3.461265 8.894442 6.008895 9.823896 8.274906 7.128166 6.172206 3.560312 0.000000 2.724858 5.236906 4.036482 10.628081 2.392957 7.692759 4.582443 10.684948 5.008988 4.397592 11.923921 10.352796 2.447196 5.161090 0.000000 5.236812 2.725023 10.628103 4.036550 7.692627 2.392962 10.684878 4.582586 11.923804 10.352760 5.009215 4.397670 5.161207 2.447239 7.250988 0.000000 1.729581 3.883337 5.212143 9.236048 2.826314 6.335446 5.586037 9.337266 6.327037 5.332458 10.509990 9.016958 1.317145 3.756695 1.444934 5.806094 0.000000 3.883344 1.729804 9.236200 5.212160 6.335464 2.826452 9.337315 5.586189 10.509993 9.017076 6.327180 5.332524 3.756888 1.317256 5.806196 1.444833 4.361328 0.000000 3.551737 6.045090 2.742524 11.105482 1.365299 8.118138 3.317812 11.075420 3.891322 3.057365 12.466874 10.703614 3.329439 5.987258 1.394964 8.058373 2.471667 6.633058 0.000000 6.045050 3.551972 11.105592 2.742493 8.118067 1.365250 11.075432 3.317895 12.466868 10.703658 3.891403 3.057365 5.987411 3.329613 8.058444 1.395016 6.633004 2.471715 8.687367 0.000000 1.735759 2.546049 7.322033 7.091069 4.547533 4.343875 7.648588 7.163215 8.535217 7.125602 8.310531 7.098634 2.328402 1.360095 3.808014 3.566607 2.396708 2.167886 4.673125 4.437456 0.000000 2.545785 1.735915 7.091047 7.322018 4.343732 4.547622 7.163100 7.648664 8.310380 7.098576 8.535367 7.125645 1.360218 2.328261 3.566607 3.808014 2.167758 2.396779 4.437371 4.673183 1.366193 0.000000 4.775280 7.373171 1.749419 12.492263 2.388014 9.502886 2.687169 12.440994 2.595721 2.577857 13.858494 12.067235 4.593106 7.337883 2.416112 9.436881 3.745846 8.005281 1.394927 10.082095 6.016512 5.773990 0.000000 7.373136 4.775513 12.492371 1.749452 9.502808 2.387926 12.441015 2.687218 13.858485 12.067265 2.595852 2.577895 7.338060 4.593268 9.436955 2.416199 8.005235 3.745876 10.082093 1.394925 5.774067 6.016590 11.476769 0.000000 3.524780 6.010599 4.539178 11.632089 3.664310 8.766621 5.215579 11.738202 5.160730 5.160287 12.867469 11.438703 3.302050 5.951827 1.394952 8.020831 2.447223 6.596478 2.416158 8.976918 4.639455 4.404504 2.789930 10.321402 0.000000 6.010980 3.525096 11.632464 4.538970 8.766843 3.664245 11.738449 5.215514 12.867705 11.439016 5.160644 5.160094 5.952330 3.302445 8.021243 1.395059 6.596810 2.447383 8.977234 2.416053 4.404900 4.639825 10.321718 2.789689 8.604486 0.000000 5.272721 7.941263 2.715103 13.356784 3.661045 10.391254 3.663948 13.356411 2.877766 3.733056 14.678113 13.010744 5.099995 7.913933 2.789751 10.040386 4.234544 8.595591 2.416055 10.830190 6.574236 6.325844 1.394990 12.214294 2.415975 10.781098 0.000000 7.941320 5.272869 13.356880 2.715094 10.391179 3.660903 13.356396 3.663999 14.678083 13.010772 2.877925 3.732960 7.914132 5.100189 10.040489 2.789850 8.595592 4.234541 10.830201 2.416004 6.325956 6.574327 12.214306 1.394904 10.780800 2.415712 12.829680 0.000000 4.755165 7.344819 4.017871 12.962556 4.155150 10.062424 4.838940 13.034427 4.269534 4.891464 14.219839 12.723692 4.573191 7.308900 2.416005 9.404740 3.729659 7.974895 2.789857 10.332535 5.990294 5.748667 2.416160 11.687455 1.394827 9.999113 1.394878 12.170422 0.000000 7.345089 4.755454 12.962839 4.017800 10.062550 4.155109 13.034598 4.838942 14.219983 12.723904 4.269588 4.891373 7.309321 4.573510 9.405051 2.416210 7.975122 3.729779 10.332751 2.789866 5.748957 5.990586 11.687671 2.416056 9.999011 1.394725 12.170619 1.394776 11.393585 0.000000 4.538322 5.597800 3.541005 10.118106 1.424857 7.187078 3.087153 10.180393 4.937616 3.544383 11.521228 9.445377 3.543579 6.094961 3.228644 7.696207 3.432934 6.410453 2.378202 8.010005 4.968134 4.429311 3.223249 9.365903 4.463805 8.824368 4.459850 10.312656 4.965734 10.071075 0.000000 5.597660 4.538619 10.118213 3.540941 7.186980 1.424967 10.180418 3.087170 11.521225 9.445390 4.937547 3.544383 6.095022 3.543689 7.696206 3.228597 6.410314 3.433020 8.009961 2.378202 4.429306 4.968108 9.365853 3.223208 8.824059 4.463773 10.312627 4.459782 10.070842 4.965716 7.193711 0.000000 3.566370 5.782620 5.626412 11.483259 4.554582 8.726781 6.262586 11.654174 6.208850 6.218679 12.646536 11.389780 3.355665 5.716160 2.165887 7.693894 2.676424 6.320312 3.408308 8.770367 4.493478 4.282538 3.877303 10.064997 1.087493 8.115766 3.394683 10.390622 2.144552 9.499867 5.288256 8.864174 0.000000 5.783095 3.566561 11.483664 5.626291 8.727056 4.554585 11.654437 6.262631 12.646786 11.390148 6.208852 6.218553 5.716674 3.356042 7.694338 2.165912 6.320698 2.676521 8.770723 3.408256 4.282961 4.493846 10.065350 3.877149 8.115780 1.087578 10.390938 3.394509 9.499979 2.144502 8.864519 5.288301 7.517363 0.000000 6.319735 9.006682 2.880688 14.430655 4.556815 11.459809 3.861810 14.415659 2.473315 4.036909 15.757599 14.066810 6.164180 8.990947 3.875141 11.125176 5.319710 9.680425 3.412129 11.913856 7.654906 7.404963 2.173401 13.298811 3.387039 11.854494 1.085803 13.914229 2.133863 13.245488 5.289714 11.361843 4.270407 11.445002 0.000000 9.006979 6.320020 14.430932 2.880680 11.459909 4.556791 14.415797 3.861903 15.757757 14.067019 2.473353 4.036754 8.991324 6.164607 11.125481 3.875440 9.680629 5.319907 11.914058 3.412240 7.405292 7.655182 13.299015 2.173448 11.854408 3.386980 13.914432 1.086000 13.245502 2.133919 11.362016 5.289804 11.444905 4.270417 14.998775 0.000000 5.542094 8.057659 4.869434 13.770779 5.241308 10.918826 5.696884 13.874181 4.862378 5.815117 14.987362 13.583847 5.380237 8.029354 3.400196 10.090032 4.599590 8.685439 3.876015 11.097273 6.749869 6.515653 3.400541 12.426099 2.153954 10.570579 2.154339 12.818933 1.086159 11.957909 6.021979 10.960759 2.464930 9.982098 2.450394 13.881254 0.000000 8.057933 5.542279 13.771021 4.869308 10.918914 5.241180 13.874303 5.696824 14.987463 13.584018 4.862395 5.814943 8.029748 5.380489 10.090325 3.400296 8.685656 4.599621 11.097462 3.875937 6.515900 6.750119 12.426291 3.400372 10.570468 2.153818 12.819112 2.154222 11.957901 1.086071 10.960944 6.021881 9.981994 2.464825 13.881219 2.450396 12.446642 0.000000 5.403752 6.450017 3.519138 10.499189 2.054261 7.633746 2.856855 10.487521 4.911510 3.304880 11.924155 9.739520 4.597633 6.887517 4.204807 8.416982 4.462018 7.199991 3.156867 8.584350 5.847245 5.383433 3.729830 9.906544 5.416683 9.615367 5.056824 10.942672 5.769386 10.812069 1.093494 7.548935 6.299828 9.737540 5.755342 11.968773 6.824426 11.744379 0.000000 5.038884 5.808277 3.497565 10.739849 2.106776 7.833681 2.769492 10.931461 4.739130 3.924376 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1.886669 3.992161 5.421737 9.656686 2.987209 6.693891 5.679188 9.683059 6.618268 5.813038 11.023288 9.643873 1.332138 3.889470 1.464740 6.012629 0.000000 3.992163 1.886673 9.656618 5.421770 6.693832 2.987233 9.682693 5.679437 11.023279 9.643867 6.618256 5.813024 3.889475 1.332137 6.012629 1.464740 4.547983 0.000000 4.194710 5.925582 2.882478 12.011025 1.383338 9.070886 3.339164 12.161592 4.144915 3.474970 13.353073 11.890026 3.095629 6.369632 1.441684 8.333282 2.542552 6.890218 0.000000 5.925612 4.194741 12.011014 2.882504 9.070853 1.383346 12.161266 3.339300 13.353147 11.890073 4.144918 3.474978 6.369668 3.095657 8.333317 1.441688 6.890251 2.542569 9.264945 0.000000 1.790755 2.634655 7.858320 7.176289 5.131981 4.243480 8.071275 7.177481 9.099426 8.029781 8.551275 7.271765 2.382833 1.369889 3.946367 3.657170 2.519612 2.233304 5.010100 4.412703 0.000000 2.634655 1.790755 7.176211 7.858365 4.243435 5.132043 7.177122 8.071579 8.551239 7.271760 9.099402 8.029782 1.369890 2.382832 3.657164 3.946370 2.233302 2.519617 4.412670 5.010134 1.409887 0.000000 5.247466 7.339020 1.891873 13.319547 2.414697 10.335587 2.780182 13.416440 2.827066 2.975606 14.694521 13.142961 4.492353 7.659394 2.433160 9.710402 3.798070 8.258754 1.415931 10.602561 6.294721 5.800031 0.000000 7.339060 5.247456 13.319489 1.891876 10.335509 2.414711 13.416059 2.780232 14.694552 13.142949 2.827052 2.975609 7.659404 4.492393 9.710424 2.433161 8.258775 3.798078 10.602532 1.415937 5.800062 6.294732 11.957805 0.000000 3.151661 6.454713 4.648754 11.657753 3.756052 8.604572 5.218394 11.446883 5.300497 5.564848 13.110318 11.552176 3.730897 5.920101 1.424795 8.267716 2.494329 6.820897 2.463868 9.004142 4.630823 4.687169 2.759566 10.407590 0.000000 6.454710 3.151589 11.657592 4.648749 8.604457 3.756059 11.446405 5.218510 13.110201 11.552083 5.300447 5.564829 5.920057 3.730902 8.267680 1.424795 6.820863 2.494314 9.004061 2.463871 4.687157 4.630783 10.407507 2.759562 9.156714 0.000000 5.427028 8.179720 2.782914 13.819293 3.730544 10.770999 3.716827 13.748666 2.958733 4.054385 15.254166 13.624838 5.292492 8.109603 2.870663 10.340376 4.332611 8.876201 2.498612 11.146471 6.764292 6.515379 1.401972 12.537406 2.437343 11.133526 0.000000 8.179747 5.426969 13.819151 2.782893 10.770868 3.730557 13.748197 3.716839 15.254097 13.624742 2.958678 4.054374 8.109572 5.292524 10.340362 2.870662 8.876188 4.332606 11.146395 2.498618 6.515391 6.764267 12.537347 1.401971 11.133574 2.437338 13.204285 0.000000 4.509393 7.775104 4.111205 13.018864 4.245978 9.952273 4.867523 12.796305 4.359678 5.260327 14.486916 12.857547 4.965088 7.315024 2.480694 9.665568 3.801500 8.215211 2.867965 10.391629 6.024955 6.025527 2.406619 11.798158 1.405998 10.543808 1.411527 12.532688 0.000000 7.775111 4.509309 13.018676 4.111189 9.952130 4.245991 12.795793 4.867575 14.486779 12.857419 4.359617 5.260313 7.314971 4.965106 9.665528 2.480695 8.215175 3.801487 10.391532 2.867972 6.025521 6.024910 11.798061 2.406619 10.543817 1.405995 12.532639 1.411525 11.934820 0.000000 5.455958 5.197420 3.810885 11.972762 1.492869 9.330794 3.232906 12.358725 5.362021 3.897784 13.112511 12.032192 3.102066 6.677533 3.375705 8.012120 3.589445 6.716518 2.479944 9.178834 5.475090 4.319630 3.419131 10.360101 4.656722 8.311936 4.704827 10.607893 5.205308 9.632823 0.000000 5.197328 5.455885 11.972692 3.811170 9.330656 1.492875 12.358358 3.233412 13.112550 12.032169 5.362326 3.897999 6.677447 3.101968 8.012035 3.375656 6.716425 3.589357 9.178726 2.479959 4.319536 5.475004 10.360040 3.419258 8.311907 4.656706 10.607886 4.704947 9.632829 5.205362 9.735106 0.000000 2.687551 6.413864 5.744307 11.128815 4.654054 8.087041 6.259218 10.769617 6.346654 6.634020 12.603104 11.059119 3.963619 5.476211 2.174928 7.899906 2.688853 6.499696 3.454031 8.544328 4.304293 4.650973 3.855537 9.947218 1.096022 8.858909 3.424279 10.731170 2.160588 10.218509 5.468798 7.632830 0.000000 6.413845 2.687431 11.128602 5.744302 8.086903 4.654060 10.769090 6.259352 12.602915 11.058979 6.346598 6.633994 5.476137 3.963612 7.899842 2.174927 6.499637 2.688829 8.544219 3.454034 4.650942 4.304224 9.947094 3.855533 8.858874 1.096022 10.731074 3.424272 10.218456 2.160583 7.632835 5.468755 8.642177 0.000000 6.478063 9.256078 2.840954 14.883856 4.580963 11.827664 3.875060 14.801500 2.391397 4.211569 16.329027 14.656856 6.367824 9.193028 3.964779 11.433551 5.426825 9.969614 3.473208 12.228854 7.852273 7.604637 2.167321 13.622125 3.445448 12.224904 1.094706 14.296861 2.201791 13.624216 5.505443 11.641946 4.348801 11.811909 0.000000 9.256110 6.477994 14.883693 2.840916 11.827512 4.580975 14.801007 3.875007 16.328941 14.656731 2.391320 4.211554 9.192988 6.367862 11.433533 3.964778 9.969599 5.426819 12.228766 3.473214 7.604651 7.852242 13.622054 2.167320 12.224956 3.445442 14.296858 1.094706 13.624270 2.201790 11.641929 5.505600 11.812016 4.348794 15.389091 0.000000 5.063973 8.620902 4.957455 13.537510 5.339287 10.471142 5.729386 13.187492 4.911946 6.168075 15.034269 13.366106 5.886967 7.915406 3.465691 10.331194 4.666144 8.905870 3.961334 10.981942 6.693613 6.852879 3.404987 12.391800 2.172638 11.259883 2.175152 13.179636 1.093467 12.636858 6.275492 10.011943 2.486382 10.978438 2.545272 14.264545 0.000000 8.620903 5.063859 13.537263 4.957433 10.470964 5.339299 13.186918 5.729419 15.034059 13.365917 4.911872 6.168058 7.915325 5.886982 10.331130 3.465691 8.905813 4.666125 10.981814 3.961341 6.852863 6.693545 12.391662 3.404987 11.259867 2.172636 13.179545 2.175152 12.636825 1.093467 10.011896 6.275551 10.978473 2.486375 14.264443 2.545272 13.367234 0.000000 6.112890 5.275608 4.274386 11.994874 2.056205 9.487786 3.752281 12.542318 5.874621 3.954170 13.067661 12.020033 3.647370 7.027079 4.269105 8.111729 4.324066 6.911785 3.328685 9.278217 5.926182 4.686903 4.217138 10.385551 5.605609 8.322595 5.575399 10.565909 6.155825 9.578343 1.099366 10.048189 6.411882 7.635993 6.323215 11.563520 7.240955 9.905691 0.000000 6.181527 6.147757 3.405683 12.982915 2.125510 10.322805 2.361020 13.304250 4.839845 3.774545 14.118136 13.078737 3.977909 7.587855 3.794560 8.966806 4.295766 7.663318 2.756881 10.161133 6.352866 5.242018 3.292714 11.346065 4.875609 9.226141 4.514802 11.565859 5.181894 10.548671 1.103267 10.655110 5.756370 8.494924 5.171009 12.599511 6.204205 10.885509 1.810894 0.000000 4.900993 4.326036 4.713464 11.198059 2.130667 8.595198 4.083218 11.518254 6.204283 4.927984 12.314924 11.366715 2.368024 5.874582 3.240832 7.143137 3.094209 5.858685 2.813669 8.363738 4.721376 3.502676 3.965818 9.533760 4.537646 7.400500 5.097831 9.744547 5.320632 8.735594 1.100982 8.969063 5.174288 6.689905 6.001981 10.783850 6.352267 9.106047 1.808195 1.836621 0.000000 5.275545 6.112873 11.994889 4.274613 9.487704 2.056208 12.542045 3.752702 13.067805 12.020086 5.874870 3.954347 7.027051 3.647307 8.111698 4.269075 6.911745 4.324017 9.278165 3.328698 4.686851 5.926149 10.385560 4.217228 8.322623 5.605599 10.565978 5.575485 9.578417 6.155865 10.048237 1.099367 7.636041 6.411853 11.563620 6.323329 9.905809 7.240999 10.364461 10.975685 9.368202 0.000000 6.147618 6.181412 12.982788 3.406130 10.322628 2.125514 13.303814 2.361675 14.118111 13.078675 4.840343 3.774919 7.587716 3.977781 8.966662 3.794499 7.663169 4.295652 10.160974 2.756899 5.241881 6.352732 11.345946 3.292913 9.226039 4.875594 11.565782 4.514998 10.548602 5.181986 10.655068 1.103264 8.494838 5.756319 12.599456 5.171270 10.885474 6.204306 10.975605 11.556245 9.838728 1.810891 0.000000 4.325879 4.900828 11.197878 4.713755 8.594961 2.130674 11.517793 4.083816 12.314846 11.366572 6.204605 4.928164 5.874398 2.367853 7.142966 3.240762 5.858502 3.094061 8.363537 2.813687 3.502497 4.721194 9.533602 3.965956 7.400394 4.537618 9.744447 5.097966 8.735520 5.320692 8.968972 1.100981 6.689837 5.174222 10.783771 6.002160 9.106021 6.352332 9.368057 9.838689 8.169024 1.808191 1.836623 0.000000 8.408742 9.072844 2.365122 15.769236 4.069965 13.003703 1.001256 16.076104 3.054177 3.011718 16.962956 15.730140 6.683608 10.285064 5.595781 11.854065 6.620716 10.507266 4.273612 12.978451 8.973178 8.022439 3.679092 14.205426 6.203441 12.185196 4.569417 14.492704 5.791472 13.510711 3.890041 13.263437 7.251733 11.476938 4.572285 15.530652 6.613011 13.857808 4.196163 2.989886 4.802310 13.450842 14.213692 12.441842 0.000000 9.073193 8.408906 15.769501 2.365118 13.003875 4.070059 16.076059 1.001256 16.963360 15.730398 3.054247 3.011630 10.285326 6.683889 11.854390 5.595910 10.507570 6.620910 12.978711 4.273694 8.022732 8.973423 14.205748 3.679135 12.185624 6.203554 14.493123 4.569464 13.511179 5.791552 13.263743 3.890472 11.477422 7.251868 15.531099 4.572297 13.858346 6.613089 13.451047 14.214071 12.442253 4.196505 2.990489 4.802856 16.951071 0.000000 0.3437247 0.0336846 0.0321190 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= 329 329 329 329 329 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 27966 NPrTT= 140366 LenC2= 18420 LenP2D= 53851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.39D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 318 318 318 318 318 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2994.07244797440 -2993.79463358382 0.277814390588 -2994.85372775143 -1.059094167613 -2994.97903985260 -0.125312101171 -2995.18826626648 -0.209226413879 -2995.21432891932 -0.026062652839 -2995.22064318207 -0.006314262748 -2995.22120905995 -0.000565877885 -2995.22133860325 -0.000129543302 -2995.22099695034 0.000341652918 -2995.22101345100 -0.000016500659 -2995.22100565496 0.000007796034 -2995.22101818908 -0.000012534123 -2995.22101882659 -0.000000637501 -2995.22101885705 -0.000000030467 -2995.22101885759 -0.000000000542 -2995.22101885787 -0.000000000280 -2995.22101885794 -0.000000000065 -2995.22101886 18 2.989808330938e+03 -1.493285061986e+04 5.012899425927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456402 IEndB= 456402 NGot= 983040000 MDV= 982745019 LenX= 982745019 LenY= 982600178 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. -3.79277079e-04 -3.73772586e+00 -2.97576837e-04 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 16 16 16 16 8 8 8 8 8 8 8 8 7 7 6 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 0.003444174 0.000285090 0.056271209 -0.003471435 0.000286609 -0.056094880 0.050409052 -0.052352813 -0.020591794 -0.050243481 -0.052526049 0.020786754 0.004743365 0.002556034 0.024045776 -0.004769590 0.002613766 -0.023978685 0.021494407 0.039148223 -0.076864024 -0.021508744 0.039143796 0.076869219 -0.164933708 -0.041816146 0.012307968 0.062799619 0.107890704 0.101090634 0.164889101 -0.041803092 -0.012304892 -0.062912809 0.108032329 -0.101264463 -0.004163677 0.000348949 -0.022368853 0.004342708 0.000356888 0.022312559 -0.004449332 -0.010722798 -0.000938941 0.004642326 -0.010755467 0.000914416 -0.017994470 0.004009195 -0.020541773 0.017810195 0.003995755 0.020562325 -0.000864077 0.003493713 -0.000420023 0.000826174 0.003445393 0.000442628 0.013268001 -0.000259014 0.023963138 -0.013276615 -0.000266538 -0.024102445 0.013604899 -0.043637542 -0.009658157 -0.013625317 -0.043574386 0.009627329 -0.004148650 -0.010450550 0.001016931 0.003936735 -0.010487395 -0.000994320 -0.011812131 -0.005414225 0.000238394 0.012059103 -0.005390404 -0.000229923 -0.003729756 -0.008086134 0.000554572 0.003711143 -0.008079476 -0.000570895 0.013734882 0.017256523 -0.022823335 -0.013811652 0.017237873 0.022738051 0.005271325 -0.002529396 -0.000335509 -0.005240907 -0.002487862 0.000338094 -0.006767879 0.005262605 0.000559208 0.006634638 0.005270534 -0.000549406 -0.003141112 -0.004310582 0.000097230 0.003167015 -0.004360931 -0.000100160 -0.003694518 0.004669670 0.000599923 -0.002913141 -0.002608806 -0.004082229 0.007340470 -0.001465286 -0.002965639 0.003704218 0.004703534 -0.000592233 0.002922183 -0.002628073 0.004096347 -0.007278755 -0.001472407 0.002965968 -0.005043877 -0.001264454 -0.004710809 0.005039901 -0.001257358 0.004684718 0.164933708 0.033705553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2995.41834498719 -2995.41836715868 -0.000022171486 -2995.41836416128 0.000002997395 -2995.41836737504 -0.000003213755 -2995.41836742931 -0.000000054275 -2995.41836744510 -0.000000015782 -2995.41836745667 -0.000000011576 -2995.41836745724 -0.000000000566 -2995.41836745726 -0.000000000023 -2995.41836745709 0.000000000167 -2995.41836746 10 2.984986691503e+03 -1.456347542479e+04 4.832459568460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456402 IEndB= 456402 NGot= 983040000 MDV= 982745019 LenX= 982745019 LenY= 982600178 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.330163 -88.330160 -88.156730 -88.156729 -18.812022 -18.812017 -18.803057 -18.803054 -18.793426 -18.793422 -18.791044 -18.791040 -14.054834 -14.054832 -10.019344 -10.019342 -10.014174 -10.014173 -9.998752 -9.998444 -9.986009 -9.986006 -9.974177 -9.974170 -9.958274 -9.958271 -9.956344 -9.956341 -9.950285 -9.950283 -9.946230 -9.946223 -7.920233 -7.920229 -7.757465 -7.757462 -5.939737 -5.939733 -5.938973 -5.938969 -5.937501 -5.937497 -5.779149 -5.779144 -5.775260 -5.775257 -5.768724 -5.768723 -1.012426 -1.012419 -0.984940 -0.984854 -0.951395 -0.927509 -0.927503 -0.918280 -0.907525 -0.907520 -0.831173 -0.830648 -0.781202 -0.766692 -0.754248 -0.748181 -0.730980 -0.729414 -0.688746 -0.668710 -0.661649 -0.650593 -0.642553 -0.628333 -0.595972 -0.585906 -0.574824 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0.927115 0.937405 0.941659 0.947317 0.950069 0.951132 0.973806 0.976017 0.993980 1.002222 1.013628 1.018603 1.024054 1.036229 1.051093 1.071816 1.079420 1.115463 1.125553 1.135412 1.141548 1.158196 1.159609 1.161146 1.168773 1.171704 1.174686 1.187710 1.191263 1.235328 1.246393 1.317440 1.318460 1.398105 1.402219 1.412322 1.413511 1.449036 1.470990 1.607225 1.607709 1.738898 1.744515 5.006984 5.007240 5.047323 5.047636 5.062186 5.065489 5.078562 5.080841 5.090403 5.109417 5.194893 5.233516 7.290510 7.308339 7.485020 7.509248 22.247209 22.315748 22.365947 22.496353 22.497099 22.519747 22.521242 22.536638 22.537004 22.580778 22.582918 22.597001 22.640243 22.640614 22.662179 22.663526 22.742935 22.743667 31.507633 31.518023 41.348287 41.348294 41.404186 41.404259 41.446217 41.446323 41.543610 41.544248 191.520871 191.540675 191.758236 191.789465 121.098465 121.098466 121.095801 121.095818 29.119358 29.119358 29.116813 29.116812 29.118164 29.118164 29.118138 29.118138 22.044874 22.045134 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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 41 42 43 44 45 46 S S S S O O O O O O O O N N C 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 0.284412 0.284407 0.994881 0.994878 -0.268991 -0.268991 -0.578621 -0.578607 -0.506897 -0.468947 -0.506898 -0.468953 0.042937 0.042927 0.426628 0.426646 -0.317046 -0.317048 0.268294 0.268279 -0.232818 -0.232815 -0.243079 -0.243083 -0.334852 -0.334853 -0.243129 -0.243118 -0.246221 -0.246227 -0.521150 -0.521132 0.246274 0.246270 0.306124 0.306129 0.251778 0.251779 0.240287 0.260011 0.256850 0.240290 0.259975 0.256864 0.383278 0.383277 0.00000 -2.85714412e-04 -2.89966178e+00 1.19187884e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -7.3702 0.0003 7.3702 -262.5300 -235.9365 -182.6495 0.0004 -10.0400 0.0014 -35.4913 -8.8979 44.3892 0.0004 -10.0400 0.0014 -0.0525 -174.9544 0.0041 -0.0060 -358.0681 0.0276 -0.0064 -73.7355 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-0.000003001 -0.000004727 -0.000000392 500.46119999999985 AuxInfo=1/0/N:31,32,29,30,25,26,27,28,15,16,23,24,19,20,17,18,22,21,13,14,7,9,10,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,24)(22,23,25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:46SSSSOOOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;;;;;s1s13s15;s2s14s16;s5s15;s6s16;s1s14;s2s13s21;s3s19;s4s20;s15;s16;s23;s24;s25s27;s26s28;s5;s6;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000171767 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H14N2O8S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 500.46119999999985 0 1 AuxInfo=1/0/N:31,32,29,30,25,26,27,28,15,16,23,24,19,20,17,18,22,21,13,14,7,9,10,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,24)(22,23,25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:46SSSSOOOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;;;;;s1s13s15;s2s14s16;s5s15;s6s16;s1s14;s2s13s21;s3s19;s4s20;s15;s16;s23;s24;s25s27;s26s28;s5;s6;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5467.inp" -scrdir="/scratch/" chk=000171767-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 000171767 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 32 32 32 32 16 16 16 16 16 16 16 16 14 14 12 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000039 0.062753 0.025597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.075909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3750.6108445276 380 872 380 132 132 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 46 46 46 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 0 0 0 0 0 0 500.46119999999985 AuxInfo=1/0/N:31,32,29,30,25,26,27,28,15,16,23,24,19,20,17,18,22,21,13,14,7,9,10,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,24)(22,23,25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:46SSSSOOOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;;;;;s1s13s15;s2s14s16;s5s15;s6s16;s1s14;s2s13s21;s3s19;s4s20;s15;s16;s23;s24;s25s27;s26s28;s5;s6;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.278804 0.000000 6.987324 8.516272 0.000000 8.516370 6.987333 14.711900 0.000000 4.758374 5.459877 3.083848 11.803784 0.000000 5.459913 4.758441 11.803844 3.083897 9.001600 0.000000 7.449384 8.325861 1.869636 14.964637 3.298254 12.154407 0.000000 8.326277 7.449593 14.964963 1.869636 12.154652 3.298448 15.208757 0.000000 8.014281 9.989870 1.619981 16.033899 4.628360 13.061095 2.831111 16.190739 0.000000 7.362695 8.437037 1.610599 14.490060 3.106210 11.687694 2.836283 14.934029 2.777857 0.000000 9.989941 8.014203 16.033779 1.619980 13.060930 4.628393 16.190286 2.831103 17.404956 15.770103 0.000000 8.437040 7.362698 14.490039 1.610601 11.687587 3.106220 14.933693 2.836285 15.770218 14.169335 2.777854 0.000000 2.713701 2.889817 5.844273 9.203368 2.965243 6.414932 5.820569 9.399606 7.222549 6.037873 10.457532 9.302891 0.000000 2.889817 2.713701 9.203322 5.844357 6.414864 2.965270 9.399286 5.820918 10.457562 9.302889 7.222607 6.037878 3.622294 0.000000 2.886783 5.364266 4.202570 11.069026 2.490516 8.067158 4.620422 11.057847 5.252939 4.851021 12.460515 10.987594 2.512025 5.310860 0.000000 5.364273 2.886782 11.068952 4.202584 8.067096 2.490522 11.057462 4.620589 12.460502 10.987585 5.252917 4.851008 5.310863 2.512033 7.477266 0.000000 1.886669 3.992160 5.421737 9.656686 2.987209 6.693891 5.679188 9.683059 6.618268 5.813038 11.023288 9.643873 1.332138 3.889470 1.464740 6.012630 0.000000 3.992163 1.886673 9.656618 5.421770 6.693832 2.987233 9.682694 5.679437 11.023279 9.643867 6.618256 5.813023 3.889475 1.332137 6.012629 1.464741 4.547984 0.000000 4.194710 5.925582 2.882478 12.011024 1.383339 9.070886 3.339164 12.161592 4.144914 3.474970 13.353073 11.890026 3.095630 6.369632 1.441685 8.333282 2.542552 6.890219 0.000000 5.925612 4.194742 12.011014 2.882504 9.070852 1.383346 12.161266 3.339300 13.353147 11.890073 4.144918 3.474978 6.369668 3.095657 8.333316 1.441687 6.890251 2.542568 9.264945 0.000000 1.790755 2.634655 7.858320 7.176289 5.131981 4.243480 8.071276 7.177481 9.099426 8.029781 8.551275 7.271765 2.382833 1.369889 3.946367 3.657170 2.519612 2.233305 5.010101 4.412702 0.000000 2.634655 1.790754 7.176212 7.858364 4.243435 5.132043 7.177123 8.071579 8.551239 7.271760 9.099402 8.029782 1.369890 2.382832 3.657164 3.946370 2.233302 2.519616 4.412671 5.010134 1.409887 0.000000 5.247465 7.339019 1.891873 13.319546 2.414697 10.335587 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3.897785 13.112511 12.032192 3.102066 6.677533 3.375705 8.012120 3.589444 6.716518 2.479945 9.178834 5.475090 4.319630 3.419131 10.360101 4.656723 8.311936 4.704827 10.607894 5.205308 9.632823 0.000000 5.197328 5.455885 11.972691 3.811170 9.330656 1.492875 12.358358 3.233412 13.112550 12.032169 5.362325 3.897998 6.677447 3.101968 8.012035 3.375656 6.716425 3.589357 9.178726 2.479959 4.319536 5.475003 10.360040 3.419258 8.311907 4.656706 10.607886 4.704947 9.632829 5.205362 9.735106 0.000000 2.687550 6.413864 5.744307 11.128815 4.654054 8.087041 6.259218 10.769617 6.346654 6.634020 12.603103 11.059118 3.963619 5.476211 2.174927 7.899906 2.688853 6.499697 3.454031 8.544327 4.304292 4.650973 3.855537 9.947218 1.096022 8.858909 3.424279 10.731170 2.160588 10.218509 5.468798 7.632830 0.000000 6.413845 2.687431 11.128602 5.744302 8.086903 4.654060 10.769090 6.259352 12.602914 11.058979 6.346598 6.633994 5.476137 3.963612 7.899842 2.174927 6.499637 2.688828 8.544220 3.454034 4.650942 4.304224 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2.172638 11.259883 2.175152 13.179637 1.093467 12.636857 6.275492 10.011943 2.486382 10.978438 2.545272 14.264545 0.000000 8.620903 5.063860 13.537263 4.957433 10.470963 5.339299 13.186918 5.729418 15.034058 13.365918 4.911872 6.168058 7.915325 5.886982 10.331130 3.465691 8.905813 4.666125 10.981814 3.961342 6.852863 6.693545 12.391661 3.404987 11.259868 2.172636 13.179545 2.175152 12.636825 1.093467 10.011896 6.275551 10.978473 2.486376 14.264443 2.545272 13.367234 0.000000 6.112890 5.275607 4.274386 11.994874 2.056205 9.487785 3.752282 12.542318 5.874621 3.954171 13.067661 12.020033 3.647370 7.027079 4.269105 8.111729 4.324066 6.911785 3.328686 9.278216 5.926182 4.686903 4.217138 10.385551 5.605610 8.322595 5.575400 10.565909 6.155825 9.578343 1.099366 10.048188 6.411883 7.635993 6.323215 11.563520 7.240956 9.905691 0.000000 6.181526 6.147757 3.405684 12.982915 2.125510 10.322805 2.361020 13.304251 4.839845 3.774546 14.118136 13.078737 3.977910 7.587855 3.794561 8.966806 4.295766 7.663318 2.756881 10.161133 6.352866 5.242018 3.292714 11.346066 4.875609 9.226141 4.514803 11.565859 5.181894 10.548671 1.103267 10.655110 5.756371 8.494924 5.171008 12.599511 6.204204 10.885509 1.810895 0.000000 4.900993 4.326035 4.713465 11.198058 2.130667 8.595198 4.083218 11.518254 6.204283 4.927985 12.314924 11.366715 2.368024 5.874582 3.240832 7.143137 3.094209 5.858685 2.813670 8.363738 4.721376 3.502677 3.965818 9.533760 4.537647 7.400500 5.097831 9.744547 5.320633 8.735594 1.100982 8.969063 5.174288 6.689905 6.001981 10.783850 6.352268 9.106047 1.808195 1.836622 0.000000 5.275545 6.112873 11.994889 4.274613 9.487704 2.056208 12.542045 3.752702 13.067804 12.020086 5.874870 3.954347 7.027051 3.647307 8.111697 4.269075 6.911745 4.324016 9.278165 3.328697 4.686851 5.926149 10.385559 4.217228 8.322623 5.605600 10.565978 5.575485 9.578417 6.155865 10.048237 1.099366 7.636041 6.411853 11.563619 6.323329 9.905809 7.240999 10.364461 10.975685 9.368202 0.000000 6.147618 6.181412 12.982788 3.406130 10.322628 2.125515 13.303815 2.361676 14.118110 13.078676 4.840344 3.774919 7.587716 3.977781 8.966661 3.794499 7.663169 4.295652 10.160974 2.756899 5.241881 6.352732 11.345945 3.292914 9.226038 4.875595 11.565782 4.514998 10.548601 5.181986 10.655068 1.103265 8.494838 5.756319 12.599456 5.171270 10.885474 6.204306 10.975605 11.556245 9.838728 1.810891 0.000000 4.325879 4.900828 11.197878 4.713754 8.594961 2.130674 11.517794 4.083816 12.314847 11.366572 6.204604 4.928164 5.874399 2.367854 7.142966 3.240762 5.858502 3.094061 8.363537 2.813686 3.502498 4.721194 9.533602 3.965955 7.400395 4.537618 9.744448 5.097966 8.735520 5.320691 8.968972 1.100981 6.689837 5.174222 10.783771 6.002159 9.106021 6.352332 9.368057 9.838689 8.169025 1.808191 1.836622 0.000000 8.408742 9.072844 2.365122 15.769236 4.069965 13.003703 1.001256 16.076104 3.054176 3.011718 16.962956 15.730140 6.683609 10.285064 5.595782 11.854065 6.620716 10.507267 4.273612 12.978451 8.973178 8.022439 3.679092 14.205427 6.203442 12.185196 4.569417 14.492704 5.791472 13.510712 3.890042 13.263437 7.251734 11.476938 4.572285 15.530652 6.613011 13.857808 4.196164 2.989886 4.802311 13.450842 14.213692 12.441842 0.000000 9.073193 8.408907 15.769501 2.365117 13.003875 4.070060 16.076060 1.001256 16.963360 15.730398 3.054246 3.011630 10.285326 6.683889 11.854390 5.595910 10.507570 6.620910 12.978711 4.273694 8.022732 8.973423 14.205747 3.679135 12.185624 6.203554 14.493123 4.569464 13.511179 5.791551 13.263743 3.890473 11.477422 7.251868 15.531099 4.572297 13.858346 6.613089 13.451046 14.214071 12.442253 4.196505 2.990489 4.802856 16.951071 0.000000 C18H14N2O8S4 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 0 0 0 0 0 0 500.46119999999985 AuxInfo=1/0/N:31,32,29,30,25,26,27,28,15,16,23,24,19,20,17,18,22,21,13,14,7,9,10,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,24)(22,23,25,26)(27,28)(29,30)(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,22.1,23.1,25.1,26.1/rA:46SSSSOOOOO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;;;;;s1s13s15;s2s14s16;s5s15;s6s16;s1s14;s2s13s21;s3s19;s4s20;s15;s16;s23;s24;s25s27;s26s28;s5;s6;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3437248 0.0336846 0.0321190 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= 27966 NPrTT= 140366 LenC2= 18420 LenP2D= 53851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.39D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 318 318 318 318 318 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2994.18884939092 -2993.10867300683 1.080176384087 -2993.76056121183 -0.651888204994 -2993.17463928249 0.585921929340 -2995.33960851024 -2.164969227756 -2995.02949999009 0.310108520154 -2995.37785746727 -0.348357477180 -2995.41399278548 -0.036135318212 -2995.41763693893 -0.003644153447 -2995.41811141657 -0.000474477639 -2995.41819383451 -0.000082417938 -2995.41819146732 0.000002367186 -2995.41831990857 -0.000128441246 -2995.41832438649 -0.000004477921 -2995.41830725316 0.000017133325 -2995.41832889850 -0.000021645337 -2995.41833034987 -0.000001451370 -2995.41833037029 -0.000000020425 -2995.41833037362 -0.000000003331 -2995.41833037394 -0.000000000316 -2995.41833037394 0.000000000001 -2995.41833037403 -0.000000000091 -2995.41833037 22 2.984986690759e+03 -1.456347619364e+04 4.832460327979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 457018 IEndB= 457018 NGot= 939524096 MDV= 939228499 LenX= 939228499 LenY= 939083658 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523252 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= 540000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 2.16D+03 3.73D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 7.51D+02 4.98D+00. 138 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 3.01D+00 2.88D-01. 138 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 4.58D-03 4.38D-03. 127 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 1.63D-06 9.65D-05. 38 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 2.45D-10 1.28D-06. 3 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 4.78D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 720 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 679.778 44.994 332.413 0.000 0.002 185.226 1187.152 155.931 836.649 -0.001 0.008 445.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8567.500S 2017-09-24T16:47:51.000+02:00 -88.33017 -88.33017 -88.15672 -88.15672 -18.81202 -18.81201 -18.80304 -18.80304 -18.79343 -18.79342 -18.79105 -18.79104 -14.05483 -14.05482 -10.01934 -10.01934 -10.01417 -10.01417 -9.99874 -9.99843 -9.98601 -9.98601 -9.97418 -9.97417 -9.95827 -9.95827 -9.95634 -9.95634 -9.95028 -9.95028 -9.94623 -9.94622 -7.92024 -7.92023 -7.75746 -7.75745 -5.93974 -5.93974 -5.93898 -5.93897 -5.93751 -5.93750 -5.77914 -5.77914 -5.77525 -5.77525 -5.76872 -5.76872 -1.01243 -1.01242 -0.98493 -0.98485 -0.95139 -0.92751 -0.92750 -0.91827 -0.90753 -0.90752 -0.83117 -0.83065 -0.78120 -0.76669 -0.75424 -0.74818 -0.73098 -0.72941 -0.68874 -0.66871 -0.66165 -0.65059 -0.64255 -0.62833 -0.59597 -0.58590 -0.57482 -0.56276 -0.55295 -0.53217 -0.51227 -0.50023 -0.49483 -0.48650 -0.48171 -0.47454 -0.47096 -0.46558 -0.45348 -0.44851 -0.44830 -0.44072 -0.42986 -0.42516 -0.42382 -0.41948 -0.41786 -0.41713 -0.41552 -0.40028 -0.39777 -0.38755 -0.38602 -0.38020 -0.37607 -0.37499 -0.37193 -0.36784 -0.36776 -0.35651 -0.34188 -0.31973 -0.31954 -0.31040 -0.30276 -0.29446 -0.29354 -0.28783 -0.28394 -0.28229 -0.27751 -0.27574 -0.27387 -0.26528 -0.26467 -0.26447 -0.25928 -0.25734 -0.25688 -0.25496 -0.25371 -0.24143 -0.24128 -0.22426 -0.13682 -0.13199 -0.13166 -0.10568 -0.09925 -0.09615 -0.07054 -0.06377 -0.06160 -0.04826 -0.04506 -0.02890 -0.01819 -0.01750 -0.00795 0.00218 0.00583 0.00965 0.02086 0.03225 0.03259 0.04032 0.04062 0.06795 0.06949 0.08640 0.09073 0.11009 0.11071 0.11316 0.12515 0.13611 0.13672 0.14611 0.14965 0.15562 0.15837 0.16306 0.16691 0.17367 0.17983 0.18677 0.18973 0.20263 0.21314 0.21395 0.21837 0.21945 0.22715 0.23195 0.23628 0.23945 0.24492 0.24599 0.25130 0.25658 0.25764 0.26630 0.27205 0.28349 0.29260 0.29327 0.29887 0.30071 0.30210 0.31220 0.31362 0.31902 0.32396 0.32921 0.33818 0.34130 0.34277 0.34658 0.34952 0.35055 0.35943 0.36157 0.36401 0.36475 0.37308 0.37802 0.38436 0.38496 0.39123 0.39690 0.40236 0.40358 0.40990 0.41584 0.41694 0.42488 0.43428 0.44588 0.44626 0.45389 0.46484 0.47520 0.48250 0.49530 0.49887 0.50570 0.51670 0.51771 0.52122 0.52149 0.52260 0.52677 0.54901 0.55952 0.56035 0.56443 0.58108 0.58465 0.58619 0.58853 0.59440 0.59523 0.60189 0.60812 0.61072 0.61522 0.62172 0.63566 0.63982 0.64789 0.65144 0.65696 0.66949 0.68632 0.70781 0.70969 0.71931 0.72031 0.72788 0.74305 0.74676 0.75365 0.76410 0.76514 0.78591 0.78695 0.79199 0.80068 0.80351 0.80706 0.82087 0.82336 0.83353 0.84491 0.84704 0.85599 0.87051 0.89991 0.90025 0.91584 0.91957 0.92711 0.93737 0.94164 0.94730 0.95006 0.95112 0.97380 0.97603 0.99399 1.00222 1.01359 1.01866 1.02399 1.03625 1.05110 1.07182 1.07942 1.11549 1.12557 1.13542 1.14156 1.15822 1.15963 1.16116 1.16880 1.17173 1.17470 1.18771 1.19126 1.23532 1.24637 1.31744 1.31846 1.39809 1.40220 1.41232 1.41351 1.44903 1.47102 1.60721 1.60770 1.73889 1.74451 5.00697 5.00723 5.04733 5.04764 5.06222 5.06551 5.07854 5.08082 5.09043 5.10944 5.19493 5.23353 7.29050 7.30832 7.48503 7.50926 22.24721 22.31575 22.36596 22.49636 22.49711 22.51974 22.52124 22.53664 22.53700 22.58078 22.58292 22.59701 22.64025 22.64062 22.66218 22.66353 22.74294 22.74367 31.50764 31.51803 41.34829 41.34830 41.40418 41.40426 41.44622 41.44632 41.54362 41.54426 191.52086 191.54067 191.75825 191.78948 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 41 42 43 44 45 46 S S S S O O O O O O O O N N C 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 0.284250 0.284244 0.994799 0.994796 -0.268951 -0.268951 -0.578605 -0.578591 -0.506848 -0.468902 -0.506848 -0.468909 0.042910 0.042899 0.426628 0.426646 -0.317314 -0.317316 0.268402 0.268388 -0.232362 -0.232360 -0.243314 -0.243319 -0.334891 -0.334891 -0.243045 -0.243034 -0.246189 -0.246195 -0.521255 -0.521237 0.246303 0.246299 0.306122 0.306128 0.251779 0.251780 0.240316 0.260011 0.256883 0.240320 0.259975 0.256897 0.383277 0.383276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S S O O O O O O O O N N C C C C C C C C C C C C C C C C C C 0.284250 0.284244 0.994799 0.994796 -0.268951 -0.268951 -0.195327 -0.195315 -0.506848 -0.468902 -0.506848 -0.468909 0.042910 0.042899 0.426628 0.426646 -0.317314 -0.317316 0.268402 0.268388 -0.232362 -0.232360 -0.243314 -0.243319 -0.088587 -0.088593 0.063078 0.063094 0.005590 0.005585 0.235955 0.235955 0.00000 2.54413634e-04 1.63153785e-04 -2.89963874e+00 6.79778399e+02 4.49938293e+01 3.32412552e+02 -2.43970064e-04 1.90524801e-03 1.85225689e+02 -2.8106 0.0012 0.0020 0.0022 1.2094 3.0552 9.2667 16.3691 25.6702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2582 16.3553 25.6281 29.6340 41.0082 44.0258 47.7008 56.9195 74.6836 98.7228 110.7607 127.8666 134.1315 136.0043 142.4838 142.8888 149.3306 162.1668 164.8742 175.7836 183.2767 192.7074 202.3835 206.5328 216.2604 219.2410 233.1125 236.5057 240.3739 255.6808 262.6503 267.9449 303.5541 309.4164 309.9489 320.6589 321.2440 340.7842 361.0638 383.7841 413.6352 416.0384 441.9139 442.9776 474.1234 488.2667 492.4048 506.6019 509.2852 526.3477 537.6285 544.7763 566.5799 567.5979 591.1306 602.4045 623.6341 624.5461 645.7896 663.2710 676.1441 743.1553 745.1652 766.6909 767.2065 777.6656 808.9950 809.8308 832.2166 839.2632 847.7365 907.6803 932.8416 933.6713 937.8461 938.4863 957.1754 967.0687 967.7470 991.4650 991.4920 1049.7318 1049.7886 1083.9643 1084.0963 1107.7269 1108.9578 1117.0430 1121.1399 1154.3122 1154.4827 1171.1154 1179.3748 1206.4205 1211.1719 1225.0130 1229.8798 1281.6743 1338.3405 1340.7312 1351.0464 1379.5817 1394.5098 1396.3932 1426.1789 1427.7634 1446.9891 1449.3070 1466.4172 1466.4876 1473.9047 1473.9793 1493.7502 1508.8001 1542.4750 1542.9598 1596.4886 1597.1604 2998.9081 2998.9554 3116.1530 3116.1766 3137.3223 3137.3961 3143.4146 3143.4286 3156.0870 3156.1625 3177.2428 3177.2466 3480.8356 3480.8458 6.4771 8.6371 8.3058 10.9428 8.1352 6.7451 8.0941 8.0343 11.2753 6.8944 5.3127 5.1154 1.7732 1.7583 2.4774 2.3398 3.4611 2.1636 2.9562 2.0044 2.7736 3.8798 6.6397 5.7209 6.1424 5.2751 5.0590 4.0933 3.6669 7.7504 5.9736 6.9503 7.3645 6.8201 7.0903 8.6292 8.6455 8.8809 7.0320 7.2379 10.3903 10.7309 10.7866 26.2445 7.8078 8.6282 8.7537 7.4829 7.5035 7.2572 10.1309 7.8305 4.3144 4.0115 8.0544 8.9464 9.9995 9.7323 8.6171 8.7237 12.3116 4.9953 4.6995 2.9036 2.8675 9.9670 1.9676 1.8925 9.6944 12.5510 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