Gaussian 09 GINC-KIMIK2077 CBGUSER 000191308 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.41049999999973 0 1 AuxInfo=1/0/N:26,18,20,13,16,23,24,21,22,17,14,12,25,19,15,9,8,11,10,6,7,4,5,3,1,2/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40SSSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s4s5;s6;s6;s1s8;s1s9;s8;s9;s10;s3s12;s11;s14s15;s13;s2;s16s18;s19;s19;s21;s22;s7s23s24;s3;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4503.inp" -scrdir="/scratch/" chk=000191308.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191308 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 32 32 16 16 14 14 12 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 26 26 26 10 11 6 19 15 26 7 7 8 9 25 10 12 11 13 14 16 15 27 18 28 17 29 17 20 30 31 20 32 21 22 33 23 34 24 35 25 36 25 37 38 39 40 1.7489 1.751 1.7113 1.755 1.7549 1.8015 1.2213 1.2208 1.4335 1.4348 1.4755 1.403 1.4107 1.4043 1.409 1.3989 1.3962 1.3919 1.0903 1.3954 1.091 1.3935 1.0927 1.4045 1.397 1.0918 1.0912 1.4003 1.0906 1.4039 1.3957 1.0892 1.3923 1.0914 1.396 1.0932 1.4066 1.0958 1.4038 1.0962 1.0964 1.0965 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 15 2 2 8 4 4 5 6 6 10 6 6 11 1 1 8 1 1 9 8 8 15 9 9 18 10 10 17 3 3 12 11 11 20 14 14 15 13 13 20 2 2 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 7 7 23 3 3 3 38 38 39 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 19 26 8 9 9 5 25 25 10 12 12 11 13 13 8 14 14 9 16 16 15 27 27 18 28 28 17 29 29 12 17 17 20 30 30 15 31 31 20 32 32 21 22 22 18 33 33 23 34 34 24 35 35 25 36 36 25 37 37 23 24 24 38 39 40 39 40 40 102.4974 111.9567 106.3755 116.8883 116.6516 121.7037 124.6245 117.6479 117.7276 122.166 118.1959 119.5899 122.2707 118.3483 119.337 121.6688 117.5251 120.7822 121.4674 117.5954 120.9168 118.9424 119.714 121.3417 119.5214 120.5268 119.9511 119.7892 120.3438 119.8664 123.8249 114.643 121.5312 119.4675 120.4983 120.034 119.3528 119.8263 120.8205 120.7197 119.5075 119.7723 114.7215 123.8029 121.4755 120.0294 119.9471 120.0228 119.3403 121.1036 119.5561 119.4087 121.4618 119.1295 119.3078 121.0405 119.6517 119.3191 120.8166 119.8643 119.3236 119.5278 121.1485 112.4046 112.4168 107.0892 109.1054 107.8111 107.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 19 19 6 6 26 26 15 15 15 2 2 9 9 2 2 8 8 4 4 5 5 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 1 1 8 8 1 1 9 9 8 8 27 27 9 9 28 28 10 10 29 29 3 3 12 12 11 11 30 30 13 13 32 32 2 2 22 22 2 2 21 21 19 19 34 34 19 19 35 35 21 21 36 36 22 22 37 37 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 11 11 6 6 19 19 15 15 26 26 26 8 8 8 8 9 9 9 9 25 25 25 25 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 14 9 16 8 9 21 22 12 17 38 39 40 10 12 10 12 11 13 11 13 23 24 23 24 1 14 1 14 15 27 15 27 1 16 1 16 18 28 18 28 17 29 17 29 20 30 20 30 3 17 3 17 20 32 20 32 15 31 15 31 14 31 14 31 18 33 18 33 16 33 16 33 23 34 23 34 24 35 24 35 25 36 25 36 25 37 25 37 7 24 7 24 7 23 7 23 -23.9093 157.8566 23.5555 -158.0738 77.8564 -78.1751 179.1633 -0.8807 -1.5037 178.8268 62.907 -60.6685 -178.8715 -134.2963 48.2401 20.4421 -157.0216 134.0151 -48.4159 -20.7795 156.7894 0.1505 -179.8618 -179.8286 0.1591 5.0574 -176.7653 -177.5132 0.664 177.8309 -1.6837 0.2999 -179.2147 -4.4117 177.2714 178.0426 -0.2743 -178.1078 1.611 -0.4656 179.2531 176.9738 -2.7387 -1.2769 179.0106 -177.4434 2.4067 0.9368 -179.2131 179.6911 -0.6613 -0.8024 178.8452 0.5432 -179.7177 -179.1772 0.5619 0.9114 -179.3073 -179.3748 0.4066 179.7339 -0.0452 0.056 -179.7231 -0.8576 179.4188 179.2916 -0.432 0.1217 179.8452 -179.6167 0.1067 179.9479 -0.1076 -0.0093 179.9352 -179.9552 0.0258 -0.0019 179.979 0.0232 -179.9989 -179.9222 0.0557 -0.0011 179.9891 -179.9825 0.0077 179.9609 -0.0266 -0.0173 179.9952 -179.972 0.0154 0.0377 -179.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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= 19306 NPrTT= 96726 LenC2= 15811 LenP2D= 47524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.94D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00693 0.00756 0.00971 0.01048 0.01445 0.01590 0.01633 0.01701 0.01722 0.01810 0.01890 0.01902 0.01903 0.01962 0.02031 0.02056 0.02060 0.02076 0.02082 0.02097 0.02098 0.02104 0.02106 0.02116 0.02118 0.02126 0.02132 0.02135 0.02139 0.02142 0.02171 0.02329 0.02488 0.09667 0.09693 0.10494 0.13761 0.15589 0.15967 0.15991 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16009 0.16040 0.16081 0.16097 0.19343 0.21270 0.22006 0.22096 0.22496 0.22661 0.23045 0.23303 0.23545 0.24154 0.24538 0.24599 0.24682 0.24776 0.24944 0.25000 0.25008 0.25073 0.25569 0.26723 0.28446 0.29393 0.29766 0.29894 0.33608 0.33985 0.34075 0.34107 0.34121 0.34217 0.34372 0.34440 0.34522 0.34610 0.34661 0.34669 0.34724 0.34763 0.34779 0.34921 0.38057 0.38699 0.40182 0.40497 0.41347 0.41466 0.41922 0.42089 0.42706 0.44141 0.44858 0.45007 0.45127 0.45195 0.45816 0.46023 0.46158 0.46442 0.46628 0.47264 0.48022 0.84728 0.94913 RFO step: Lambda=-6.70178321D-08. 1 2 3 0.00097560 0.00000132 0.00000000 0.00000129 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.47080 3.47362 3.37026 3.49816 3.46148 3.54387 2.44394 2.44229 2.71837 2.72037 2.79440 2.67835 2.67655 2.68429 2.67665 2.66635 2.66440 2.66789 2.06529 2.66665 2.06773 2.66083 2.06893 2.68220 2.66983 2.06933 2.06884 2.67104 2.06940 2.67958 2.66952 2.06842 2.65711 2.07081 2.66018 2.07003 2.67157 2.06534 2.66957 2.06575 2.08121 2.08098 2.08027 1.70439 1.77439 1.79144 2.07931 2.07571 2.11673 2.16344 2.05909 2.06065 2.07937 2.11938 2.08411 2.08317 2.12620 2.07373 2.08704 2.09770 2.09676 2.08119 2.09206 2.10834 2.10018 2.06554 2.11741 2.10087 2.08168 2.10051 2.10211 2.08753 2.09335 2.15956 2.02978 2.09374 2.09403 2.08460 2.10443 2.08848 2.09353 2.10118 2.10199 2.08395 2.09717 2.03025 2.13831 2.11463 2.08670 2.09304 2.10344 2.08864 2.10758 2.08696 2.08302 2.10337 2.09680 2.07349 2.12291 2.08678 2.08032 2.11679 2.08607 2.07634 2.08058 2.12627 1.93542 1.93204 1.83686 1.93684 1.90918 1.91074 -0.64260 2.56112 0.63453 -2.56723 1.65356 -1.64787 3.14127 0.00246 -0.05372 3.10373 1.10768 -1.04998 -3.11280 -2.63762 0.53130 0.66769 -2.44658 2.63036 -0.52573 -0.67462 2.45248 0.00288 -3.13904 -3.13864 0.00263 0.09994 -3.10375 -3.06842 0.01108 3.14122 -0.01146 0.02703 -3.12565 -0.08773 3.11461 3.06792 -0.01293 3.13616 0.01169 -0.01985 3.13887 3.04171 -0.07844 -0.03741 3.12563 -3.04599 0.07849 0.03448 -3.12423 3.11899 -0.03901 -0.01118 3.11400 0.03125 -3.12399 -3.12765 0.00029 0.02540 -3.11481 -3.13770 0.00527 3.13911 -0.00387 0.01274 -3.13024 -0.02303 3.12024 3.13587 -0.00404 -0.00961 3.13029 -3.13744 0.00245 -3.13894 0.00098 -0.00010 3.13983 3.13855 -0.00259 -0.00012 -3.14126 0.00021 3.14113 -3.13973 0.00119 0.00022 3.14153 3.14136 -0.00051 3.14115 -0.00011 0.00021 -3.14105 -3.14136 -0.00011 0.00050 -3.14143 0.00001 0.00001 0.00005 0.00000 0.00001 0.00002 0.00005 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 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 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0.00001 -0.00004 -0.00001 0.00005 -0.00006 -0.00001 0.00007 0.00005 -0.00009 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00007 -0.00001 0.00008 -0.00007 0.00001 0.00006 -0.00007 -0.00005 0.00012 0.00006 -0.00010 0.00009 0.00000 -0.00007 0.00004 0.00028 0.00020 -0.00027 -0.00023 -0.00020 -0.00053 -0.00041 -0.00037 -0.00146 -0.00131 0.00244 0.00247 0.00243 -0.00015 -0.00013 0.00018 0.00020 0.00017 0.00007 -0.00017 -0.00027 -0.00001 0.00001 0.00000 0.00002 -0.00025 -0.00017 -0.00027 -0.00019 0.00033 0.00008 0.00034 0.00010 0.00023 0.00019 0.00033 0.00029 -0.00026 0.00004 -0.00036 -0.00006 0.00001 0.00027 -0.00008 0.00018 -0.00008 -0.00020 -0.00004 -0.00016 -0.00007 -0.00023 0.00018 0.00003 0.00019 0.00018 -0.00013 -0.00013 0.00020 0.00033 -0.00006 0.00007 -0.00019 -0.00033 -0.00005 -0.00018 -0.00015 -0.00010 -0.00002 0.00003 0.00007 0.00002 0.00008 0.00003 0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00012 0.00001 -0.00008 -0.00005 0.00003 -0.00004 0.00003 -0.00001 -0.00005 0.00008 0.00004 0.00007 0.00005 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00006 0.00008 0.00019 0.00004 0.00009 0.00004 0.00007 0.00007 -0.00006 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00005 -0.00003 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00007 -0.00007 0.00000 0.00008 -0.00009 0.00001 -0.00001 -0.00009 0.00010 0.00001 -0.00008 0.00006 -0.00003 0.00005 -0.00003 -0.00004 0.00004 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00000 0.00007 0.00003 -0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00004 -0.00003 0.00007 0.00001 -0.00010 0.00003 0.00003 -0.00007 0.00010 0.00036 0.00030 -0.00035 -0.00027 0.00035 0.00043 0.00043 0.00043 -0.00035 -0.00025 0.00356 0.00358 0.00349 0.00002 0.00008 -0.00005 0.00001 -0.00001 -0.00010 0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00018 -0.00012 -0.00024 -0.00017 0.00017 0.00000 0.00023 0.00005 0.00017 0.00009 0.00026 0.00018 -0.00012 0.00003 -0.00021 -0.00006 0.00004 0.00021 -0.00003 0.00014 -0.00012 -0.00017 -0.00004 -0.00009 0.00003 -0.00007 0.00021 0.00010 0.00010 0.00009 -0.00006 -0.00007 0.00018 0.00024 0.00002 0.00007 -0.00023 -0.00029 -0.00013 -0.00019 -0.00007 -0.00006 -0.00003 -0.00001 0.00004 0.00003 0.00006 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00010 0.00000 0.00010 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00008 -0.00006 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 3.47087 3.47370 3.37045 3.49820 3.46157 3.54391 2.44401 2.44236 2.71831 2.72031 2.79441 2.67834 2.67657 2.68427 2.67667 2.66635 2.66441 2.66786 2.06528 2.66661 2.06774 2.66083 2.06894 2.68218 2.66980 2.06933 2.06883 2.67107 2.06939 2.67956 2.66949 2.06842 2.65712 2.07081 2.66019 2.07003 2.67156 2.06534 2.66955 2.06575 2.08120 2.08097 2.08027 1.70442 1.77443 1.79143 2.07927 2.07571 2.11678 2.16341 2.05910 2.06067 2.07941 2.11934 2.08412 2.08320 2.12618 2.07372 2.08712 2.09763 2.09676 2.08128 2.09197 2.10835 2.10017 2.06545 2.11751 2.10088 2.08161 2.10056 2.10209 2.08758 2.09332 2.15953 2.02982 2.09373 2.09400 2.08465 2.10440 2.08851 2.09348 2.10119 2.10196 2.08396 2.09719 2.03018 2.13831 2.11470 2.08674 2.09297 2.10347 2.08861 2.10759 2.08698 2.08300 2.10340 2.09679 2.07345 2.12290 2.08683 2.08028 2.11680 2.08611 2.07630 2.08055 2.12634 1.93543 1.93194 1.83690 1.93687 1.90911 1.91084 -0.64224 2.56142 0.63419 -2.56750 1.65391 -1.64744 -3.14149 0.00289 -0.05407 3.10348 1.11124 -1.04640 -3.10930 -2.63760 0.53138 0.66764 -2.44657 2.63035 -0.52583 -0.67456 2.45245 0.00290 -3.13904 -3.13866 0.00259 0.09975 -3.10387 -3.06866 0.01090 3.14139 -0.01146 0.02726 -3.12560 -0.08756 3.11470 3.06817 -0.01275 3.13604 0.01173 -0.02006 3.13881 3.04175 -0.07824 -0.03743 3.12576 -3.04612 0.07832 0.03444 -3.12431 3.11902 -0.03908 -0.01097 3.11411 0.03135 -3.12391 -3.12771 0.00022 0.02558 -3.11457 -3.13768 0.00535 3.13888 -0.00415 0.01261 -3.13043 -0.02310 3.12019 3.13584 -0.00405 -0.00956 3.13032 -3.13739 0.00250 -3.13896 0.00095 -0.00012 3.13979 3.13855 -0.00249 -0.00012 -3.14116 0.00024 3.14112 -3.13969 0.00118 0.00024 3.14157 3.14128 -0.00058 3.14111 -0.00013 0.00022 -3.14102 -3.14135 -0.00011 0.00050 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.006496 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.822821e-07 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 1 1 2 2 3 3 4 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 26 26 26 10 11 6 19 15 26 7 7 8 9 25 10 12 11 13 14 16 15 27 18 28 17 29 17 20 30 31 20 32 21 22 33 23 34 24 35 25 36 25 37 38 39 40 1.8367 1.8382 1.7835 1.8511 1.8317 1.8753 1.2933 1.2924 1.4385 1.4396 1.4787 1.4173 1.4164 1.4205 1.4164 1.411 1.4099 1.4118 1.0929 1.4111 1.0942 1.4081 1.0948 1.4194 1.4128 1.095 1.0948 1.4135 1.0951 1.418 1.4126 1.0946 1.4061 1.0958 1.4077 1.0954 1.4137 1.0929 1.4127 1.0931 1.1013 1.1012 1.1008 -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|-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 10 6 15 2 2 8 4 4 5 6 6 10 6 6 11 1 1 8 1 1 9 8 8 15 9 9 18 10 10 17 3 3 12 11 11 20 14 14 15 13 13 20 2 2 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 7 7 23 3 3 3 38 38 39 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 19 26 8 9 9 5 25 25 10 12 12 11 13 13 8 14 14 9 16 16 15 27 27 18 28 28 17 29 29 12 17 17 20 30 30 15 31 31 20 32 32 21 22 22 18 33 33 23 34 34 24 35 35 25 36 36 25 37 37 23 24 24 38 39 40 39 40 40 97.6546 101.665 102.6422 119.1356 118.9292 121.2797 123.9561 117.9771 118.0668 119.139 121.4318 119.4109 119.3567 121.8225 118.8158 119.5789 120.1895 120.1355 119.2436 119.8661 120.799 120.3314 118.3467 121.3187 120.3709 119.2716 120.3501 120.4421 119.6065 119.9401 123.7339 116.2976 119.9623 119.9788 119.4387 120.5752 119.6613 119.9502 120.3885 120.4349 119.4016 120.1589 116.3245 122.5159 121.1594 119.5594 119.9221 120.5185 119.6703 120.7557 119.574 119.3483 120.5141 120.1375 118.8023 121.6337 119.5639 119.1936 121.2831 119.5232 118.9654 119.2085 121.8261 110.8915 110.6977 105.2444 110.973 109.3881 109.4774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 19 19 6 6 26 26 15 15 15 2 2 9 9 2 2 8 8 4 4 5 5 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 1 1 8 8 1 1 9 9 8 8 27 27 9 9 28 28 10 10 29 29 3 3 12 12 11 11 30 30 13 13 32 32 2 2 22 22 2 2 21 21 19 19 34 34 19 19 35 35 21 21 36 36 22 22 37 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 11 11 6 6 19 19 15 15 26 26 26 8 8 8 8 9 9 9 9 25 25 25 25 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 14 9 16 8 9 21 22 12 17 38 39 40 10 12 10 12 11 13 11 13 23 24 23 24 1 14 1 14 15 27 15 27 1 16 1 16 18 28 18 28 17 29 17 29 20 30 20 30 3 17 3 17 20 32 20 32 15 31 15 31 14 31 14 31 18 33 18 33 16 33 16 33 23 34 23 34 24 35 24 35 25 36 25 36 25 37 25 37 7 24 7 24 7 23 7 -36.8182 146.7415 36.3561 -147.0912 94.742 -94.416 -180.0187 0.1411 -3.0778 177.8308 63.4657 -60.1596 -178.3502 -151.1246 30.441 38.2558 -140.1786 150.7085 -30.1219 -38.653 140.5166 0.1648 -179.854 -179.8306 0.1507 5.7259 -177.8319 -175.8076 0.6346 179.9789 -0.6563 1.5487 -179.0865 -5.0266 178.4538 175.7787 -0.7409 179.6886 0.6699 -1.1374 179.8438 174.2772 -4.4944 -2.1432 179.0852 -174.5226 4.497 1.9755 -179.0049 178.7051 -2.2351 -0.6405 178.4193 1.7905 -178.9917 -179.2014 0.0164 1.4555 -178.4652 -179.7771 0.3022 179.858 -0.2217 0.7301 -179.3495 -1.3196 178.7769 179.6721 -0.2314 -0.5504 179.3525 -179.7623 0.1406 -179.848 0.0564 -0.0055 179.8989 179.8255 -0.1483 -0.007 -179.9808 0.012 179.9737 -179.8935 0.0682 0.0126 179.9967 179.9865 -0.0294 179.9744 -0.0063 0.012 -179.9688 -179.9868 -0.0061 0.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.41049999999973 AuxInfo=1/0/N:26,18,20,13,16,23,24,21,22,17,14,12,25,19,15,9,8,11,10,6,7,4,5,3,1,2/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40SSSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s4s5;s6;s6;s1s8;s1s9;s8;s9;s10;s3s12;s11;s14s15;s13;s2;s16s18;s19;s19;s21;s22;s7s23s24;s3;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.506101 0.000000 6.272845 5.623252 0.000000 8.444368 6.627130 10.141803 0.000000 7.242731 6.674613 9.846427 2.162493 0.000000 3.098846 1.711271 5.221175 7.730528 7.333140 0.000000 7.328287 5.995224 9.459949 1.221321 1.220813 6.899705 0.000000 2.757442 2.683711 4.069408 8.126421 7.547136 1.433520 7.230367 0.000000 2.757752 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3.022060 6.631462 5.450874 3.119857 8.252034 4.481582 7.913452 6.114729 8.645345 6.698209 6.887632 7.904808 8.066097 8.502496 1.101331 2.346366 6.232155 6.479841 9.029081 4.989505 8.478185 9.667141 6.431123 6.773500 8.540503 8.801347 0.000000 7.016164 4.486632 2.487837 9.083203 9.282397 4.946427 8.581595 4.309429 6.312904 5.348245 7.219237 3.009117 7.007807 5.398168 3.086746 8.555256 4.433860 8.384747 5.337721 9.079380 5.741837 6.065607 6.766575 7.043353 7.339744 1.101207 2.385461 6.633699 6.423402 9.306161 4.940518 9.031782 10.156433 5.553887 6.130479 7.336840 7.780672 1.814876 0.000000 8.278909 6.076894 2.411297 10.833155 11.038541 6.373876 10.356012 5.595447 7.641444 6.496844 8.493467 4.186750 8.276789 6.273785 3.834110 9.769800 5.069051 9.595003 7.098337 10.276961 7.505930 7.811840 8.544719 8.814994 9.133324 1.100834 3.678691 7.890655 7.221937 10.484216 5.280358 10.198995 11.319635 7.238021 7.787530 9.071285 9.514417 1.797138 1.798027 0.000000 0.1796913 0.1140592 0.0881201 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= 289 289 291 292 293 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 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= 19306 NPrTT= 96726 LenC2= 15661 LenP2D= 46836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 290 291 291 291 291 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2184.28022605262 -2184.48698541619 -0.206759363565 -2184.74255364656 -0.255568230370 -2182.89690362926 1.845650017295 -2184.64114691470 -1.744243285435 -2184.87781273678 -0.236665822086 -2184.88377653664 -0.005963799857 -2184.88666584770 -0.002889311057 -2184.88785673836 -0.001190890658 -2184.88817327520 -0.000316536843 -2184.88818427127 -0.000010996075 -2184.88804883832 0.000135432954 -2184.88805484439 -0.000006006074 -2184.88805173079 0.000003113608 -2184.88805600993 -0.000004279142 -2184.88805607458 -0.000000064651 -2184.88805607903 -0.000000004454 -2184.88805607955 -0.000000000517 -2184.88805607968 -0.000000000136 -2184.88805607960 0.000000000081 -2184.88805607970 -0.000000000097 -2184.88805608 21 2.178765399031e+03 -1.048281569461e+04 3.450109789427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314406 IEndB= 314406 NGot= 402653184 MDV= 402453075 LenX= 402453075 LenY= 402355290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83557679e+00 -2.00195119e-01 -1.33529384e+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 16 16 8 8 7 7 6 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 0.008592191 -0.006842703 0.048414977 -0.002679803 0.008008279 -0.065043173 -0.013776377 0.037600672 0.011503111 0.076450650 0.012171425 -0.058531493 0.000400682 -0.010915968 0.096498537 -0.005777084 -0.004234172 0.033280950 -0.063619415 -0.001048749 -0.031463946 -0.004567401 0.004674273 -0.008767346 -0.004324046 -0.001248558 -0.010321964 -0.003674162 0.010325345 -0.012908218 -0.002238085 -0.007329853 -0.013929698 0.000201077 -0.008433506 -0.000206642 -0.001413076 0.001693925 -0.002492118 -0.003548735 0.006468792 0.005029581 0.002718435 -0.003313917 -0.000614609 -0.002382193 -0.008359691 0.004338514 -0.002661771 0.000365474 0.010520513 0.001471392 -0.009351683 -0.008276679 0.006784760 -0.001155489 0.014511602 -0.001922544 -0.010066591 0.003647322 0.004822475 0.001082642 -0.005958625 -0.002556599 -0.001430386 0.011170666 0.012692973 0.001361055 -0.003485394 0.004132288 -0.001112296 0.011905227 -0.007446021 -0.000130066 -0.003488531 0.007314429 -0.003017662 -0.023132964 0.000597898 -0.001547084 -0.001328909 0.000529712 0.002511520 -0.001008756 0.000016518 -0.000974994 0.001409765 -0.000277385 0.000899322 0.002366049 -0.000713349 0.002371732 0.000252146 -0.000005210 -0.002166511 -0.002185601 -0.000940044 -0.003498436 0.001298414 -0.001017650 0.000164708 -0.002865084 -0.001755581 -0.000251715 0.000325025 -0.000957787 -0.000258734 0.001460279 0.000826896 0.000285038 -0.001923879 -0.002888744 -0.003149744 -0.002021971 0.004432541 -0.001200453 0.000294711 -0.000841853 0.001054763 0.001728211 0.096498537 0.017458916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2184.92728326428 -2184.92725250552 0.000030758767 -2184.92725275116 -0.000000245641 -2184.92735223952 -0.000099488367 -2184.92734986203 0.000002377499 -2184.92733687639 0.000012985633 -2184.92735809334 -0.000021216949 -2184.92735878171 -0.000000688364 -2184.92735878397 -0.000000002265 -2184.92735878439 -0.000000000420 -2184.92735878456 -0.000000000167 -2184.92735878450 0.000000000058 -2184.92735878 12 2.176892709612e+03 -1.037409108683e+04 3.397036985557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314406 IEndB= 314406 NGot= 402653184 MDV= 402453075 LenX= 402453075 LenY= 402355290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.154157 -88.114000 -88.101715 -18.798210 -18.798042 -14.209420 -14.075477 -9.978283 -9.976864 -9.975406 -9.974928 -9.955853 -9.954837 -9.952335 -9.946976 -9.946646 -9.944438 -9.938824 -9.935816 -9.927873 -9.926424 -9.925910 -9.924605 -9.922993 -9.922077 -9.921191 -7.753505 -7.715297 -7.702790 -5.778369 -5.771569 -5.761637 -5.738308 -5.733736 -5.726321 -5.724413 -5.720912 -5.711783 -1.106984 -0.951531 -0.906512 -0.827691 -0.806680 -0.799755 -0.764385 -0.756002 -0.729439 -0.715731 -0.709960 -0.707503 -0.690136 -0.672360 -0.644720 -0.629907 -0.598628 -0.589008 -0.584583 -0.567651 -0.556348 -0.543342 -0.520432 -0.502248 -0.496022 -0.480082 -0.467024 -0.459005 -0.449287 -0.444045 -0.440249 -0.429627 -0.428219 -0.425210 -0.416593 -0.409718 -0.406240 -0.404875 -0.401897 -0.399216 -0.381981 -0.376135 -0.367621 -0.358474 -0.349229 -0.346790 -0.344375 -0.339383 -0.334933 -0.326266 -0.311431 -0.299042 -0.294516 -0.289438 -0.282014 -0.269220 -0.260912 -0.256705 -0.255341 -0.248625 -0.236649 -0.229158 -0.221889 -0.203990 -0.182599 -0.137202 -0.076212 -0.072790 -0.061149 -0.053599 -0.051892 -0.050810 -0.039486 -0.010632 -0.007535 -0.006411 0.016342 0.023230 0.058816 0.071274 0.079588 0.082492 0.088387 0.101357 0.109071 0.116620 0.120612 0.122961 0.125768 0.132900 0.136462 0.140957 0.144713 0.146650 0.148654 0.152501 0.156299 0.171843 0.179953 0.188587 0.193677 0.203105 0.208872 0.211806 0.220300 0.227203 0.228646 0.229730 0.236688 0.239406 0.244968 0.254498 0.267458 0.269229 0.282081 0.283570 0.292402 0.299900 0.301961 0.302388 0.306071 0.315320 0.316277 0.320375 0.322738 0.329154 0.332205 0.334223 0.340531 0.343465 0.350750 0.354479 0.357859 0.360979 0.362927 0.366774 0.370922 0.375982 0.380736 0.383019 0.386465 0.393768 0.395726 0.399594 0.401888 0.405609 0.410650 0.418609 0.426143 0.432180 0.433230 0.441985 0.445240 0.461275 0.467607 0.472414 0.490209 0.498382 0.503542 0.506148 0.516343 0.525011 0.529201 0.537656 0.542160 0.549536 0.556395 0.565557 0.578740 0.591588 0.594477 0.596663 0.600140 0.604678 0.612058 0.621859 0.635156 0.639099 0.645111 0.664494 0.668833 0.679264 0.682217 0.694202 0.703989 0.714438 0.724959 0.729013 0.735196 0.737499 0.784818 0.793106 0.799601 0.816265 0.827280 0.846246 0.855047 0.875192 0.883138 0.888792 0.900058 0.907324 0.915635 0.926750 0.937681 0.948138 0.967405 0.973118 0.984689 1.006889 1.016599 1.026696 1.047267 1.056368 1.058340 1.071139 1.090212 1.097823 1.107991 1.130549 1.173187 1.187205 1.197213 1.215862 1.226759 1.276417 1.282219 1.315330 1.351616 1.370930 1.415861 1.443894 1.456730 1.516122 1.546956 1.739754 5.109699 5.114410 5.131691 5.133002 5.161176 5.166812 5.216168 5.222265 5.242550 7.420628 7.473834 7.523805 22.237063 22.252607 22.314166 22.519751 22.523719 22.526654 22.541737 22.553685 22.564862 22.578225 22.599538 22.637784 22.654489 22.670742 22.676456 22.698469 22.749171 22.762080 22.776598 31.343258 31.524821 41.450090 41.554236 191.671630 191.733807 191.792243 121.096202 121.095916 121.096138 29.116839 29.116969 22.046900 22.047779 15.954712 15.955600 15.956077 15.955097 15.954171 15.955683 15.954014 15.954756 15.954777 15.954293 15.954227 15.956486 15.954842 15.954891 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-0.244669 -0.217840 -0.084241 -0.344243 -0.378336 0.382005 -0.867265 0.261249 0.255049 0.252042 0.251005 0.249920 0.233061 0.236361 0.247003 0.277781 0.289615 0.291843 0.264574 0.269338 0.267213 0.00000 -1.92527432e+00 -2.17543796e-01 -1.61468537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8936 -0.5529 -4.1041 6.4107 -216.5950 -161.2562 -158.1377 4.9239 -15.3890 -5.0537 -37.9320 17.4067 20.5253 4.9239 -15.3890 -5.0537 -231.9083 -167.3317 -63.0664 -15.8149 -45.0503 -80.2316 -23.7843 -8.0824 -34.9366 3.2997 -11348.1115 -5587.3000 -2186.2418 599.1123 -572.4284 758.1554 207.1252 -128.8530 316.4721 -2414.6510 -1869.9526 -1142.5430 143.8681 4.5507 128.6322 0 -2184.9273588 5.386E-9 2.252E-5 -28.2015184,12.9414802,15.2600382,3.6607849,-11.4413486,-3.7573057 C01 [X(C19H14N2O2S3)] -1.9252743 -0.2175438 -1.6146854 @ -0.000013572 -0.000001082 0.000026193 0.000032408 0.000013796 -0.000048190 -0.000029393 0.000004613 -0.000005260 0.000043203 0.000006423 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0.000001792 0.000000452 -0.000000321 -0.000000059 0.000003267 -0.000001078 0.000000486 0.000007350 0.000002256 -0.000006494 0.000003515 0.000005533 -0.000011716 0.000001811 0.000001754 -0.000003778 -0.000000571 -0.000001328 0.000001451 0.000002847 -0.000008518 0.000018566 -0.000012657 -0.000006418 -0.000021301 0.000013140 -0.000007743 -0.000006137 -0.000005959 384.41049999999973 AuxInfo=1/0/N:26,18,20,13,16,23,24,21,22,17,14,12,25,19,15,9,8,11,10,6,7,4,5,3,1,2/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40SSSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s4s5;s6;s6;s1s8;s1s9;s8;s9;s10;s3s12;s11;s14s15;s13;s2;s16s18;s19;s19;s21;s22;s7s23s24;s3;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000191308 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H14N2O2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.41049999999973 0 1 AuxInfo=1/0/N:26,18,20,13,16,23,24,21,22,17,14,12,25,19,15,9,8,11,10,6,7,4,5,3,1,2/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40SSSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s4s5;s6;s6;s1s8;s1s9;s8;s9;s10;s3s12;s11;s14s15;s13;s2;s16s18;s19;s19;s21;s22;s7s23s24;s3;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5278.inp" -scrdir="/scratch/" chk=000191308-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191308 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 32 32 16 16 14 14 12 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000060 0.091037 0.027138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.528535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2615.2340256398 312 716 312 103 103 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 0 384.41049999999973 AuxInfo=1/0/N:26,18,20,13,16,23,24,21,22,17,14,12,25,19,15,9,8,11,10,6,7,4,5,3,1,2/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40SSSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s4s5;s6;s6;s1s8;s1s9;s8;s9;s10;s3s12;s11;s14s15;s13;s2;s16s18;s19;s19;s21;s22;s7s23s24;s3;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682510 0.000000 6.487149 5.714548 0.000000 8.586837 6.802888 10.574535 0.000000 7.272050 6.837956 10.276533 2.282557 0.000000 3.046823 1.783464 5.356355 7.693660 7.197374 0.000000 7.387700 6.116980 9.844239 1.293278 1.292406 6.770387 0.000000 2.819945 2.783559 4.174339 8.300391 7.652469 1.438499 7.329658 0.000000 2.819163 2.781532 6.543581 8.290810 7.639794 1.439560 7.318832 2.508386 0.000000 1.836671 4.039612 4.654927 8.781881 7.774072 2.462437 7.685339 1.417319 2.987644 0.000000 1.838162 4.041286 7.051492 8.768259 7.755843 2.468807 7.670158 2.996266 1.420467 2.766151 0.000000 4.137877 3.148928 2.867167 8.767575 8.355209 2.490054 7.916813 1.416369 3.716342 2.446730 4.363945 0.000000 4.133972 3.151560 7.482482 8.748177 8.329230 2.495774 7.895002 3.721311 1.416420 4.356947 2.442027 4.713597 0.000000 2.823212 5.192311 4.096782 9.661171 8.580551 3.757522 8.566567 2.451045 4.355526 1.410972 4.038816 2.821294 5.684448 0.000000 4.659082 4.529276 1.831739 9.614779 9.076591 3.778107 8.741948 2.453337 4.893163 2.825566 5.271739 1.411788 5.975379 2.444426 0.000000 2.819213 5.196758 8.326521 9.632277 8.541835 3.767078 8.534694 4.365734 2.461017 4.037488 1.409939 5.694126 2.825304 5.175899 6.562576 0.000000 4.137553 5.395749 2.770112 10.042712 9.188323 4.274477 9.051237 2.836338 5.151756 2.446766 5.139830 2.451381 6.385535 1.408052 1.419358 6.342164 0.000000 4.649988 4.530602 8.708309 9.583247 9.034814 3.781902 8.706968 4.896100 2.453298 5.261160 2.814778 5.974767 1.411132 6.550015 7.151500 2.442168 7.399253 0.000000 4.820703 1.851146 6.629122 5.006835 5.007251 2.818246 4.267850 3.662085 3.656733 4.561117 4.556418 4.210022 4.202619 5.696788 5.400985 5.688073 6.052494 5.388909 0.000000 4.136525 5.397618 9.087466 10.006778 9.142499 4.282775 9.012514 5.161395 2.843526 5.138205 2.444315 6.392695 2.451506 6.340864 7.409130 1.412814 7.385291 1.413455 6.040183 0.000000 6.218792 2.786648 7.419189 4.177142 4.804616 4.144192 3.776375 4.963852 4.958088 5.927012 5.921162 5.286791 5.278227 6.990098 6.434480 6.979288 7.210312 6.420748 1.417972 7.194662 0.000000 4.013316 2.869432 6.941025 4.809694 4.184902 3.022560 3.782314 3.660197 3.652095 4.126807 4.117409 4.496819 4.482940 5.241258 5.514824 5.223002 5.841156 5.493189 1.412648 5.819774 2.465584 0.000000 6.854293 4.112566 8.393505 2.771699 3.651376 5.255579 2.492006 5.990580 5.982633 6.760955 6.751300 6.381210 6.367016 7.767046 7.411739 7.748033 8.055100 7.389398 2.441637 8.030061 1.406083 2.844956 0.000000 4.935558 4.167531 7.972971 3.652539 2.777725 4.422213 2.494208 4.961200 4.951252 5.250520 5.237152 5.741854 5.722859 6.236066 6.627082 6.208905 6.853893 6.597106 2.434439 6.822391 2.836309 1.407706 2.469947 0.000000 6.292780 4.638520 8.627395 2.377710 2.378092 5.346491 1.478730 5.969333 5.959628 6.456442 6.443605 6.555652 6.536998 7.421679 7.478332 7.395519 7.880890 7.448862 2.789120 7.848820 2.427167 2.432538 1.413733 1.412673 0.000000 7.209966 5.074160 1.875336 10.116343 10.212928 5.280635 9.561198 4.501125 6.552085 5.446948 7.397735 3.097439 7.229538 5.332005 2.894095 8.682624 4.226555 8.551817 6.142179 9.207094 6.672362 6.818583 7.755876 7.881992 8.287738 0.000000 4.980344 2.736496 3.054596 8.649466 8.522377 2.698567 7.926267 2.161133 3.984073 3.427540 4.913871 1.092904 4.721821 3.913843 2.188979 6.209871 3.450863 6.066998 4.028725 6.708799 4.907926 4.650520 6.114834 5.909189 6.523507 2.589696 0.000000 4.990449 2.757929 7.417137 8.638434 8.506728 2.723808 7.914134 4.010434 2.172351 4.926712 3.432899 4.743651 1.094198 6.219555 6.088584 3.919475 6.723313 2.179205 4.035359 3.443907 4.910284 4.651083 6.110311 5.902778 6.515495 6.893230 4.498276 0.000000 2.946457 6.152200 4.941998 10.203313 8.914989 4.631834 9.050291 3.440301 5.020804 2.171604 4.414063 3.916087 6.359514 1.094833 3.438099 5.367515 2.172568 7.063016 6.517015 6.643377 7.829022 5.881490 8.501404 6.746443 8.007640 6.328779 5.008537 7.012669 0.000000 2.935828 6.152632 8.862017 10.167511 8.868093 4.636403 9.011284 5.025054 3.447187 4.407470 2.169035 6.364807 3.920242 5.363457 7.071543 1.095041 6.639832 3.439806 6.503588 2.183819 7.813562 5.857753 8.477057 6.712762 7.975235 9.402518 7.000457 5.014376 5.330396 0.000000 4.992995 6.454994 2.870785 10.834555 9.929278 5.369194 9.849329 3.931092 6.217821 3.436985 6.118980 3.445414 7.449004 2.172635 2.187515 7.258505 1.094781 8.423111 7.061812 8.343883 8.173946 6.809647 8.962226 7.735421 8.749425 4.613392 4.362171 7.795617 2.501047 7.459375 0.000000 5.744491 5.134716 9.498969 10.087540 9.701594 4.662328 9.302963 5.835674 3.440424 6.304005 3.909819 6.813022 2.169737 7.584584 8.029836 3.436969 8.368946 1.095080 6.037032 2.179983 6.912292 6.286048 7.889862 7.345732 8.066360 9.192744 6.779432 2.501635 8.124478 4.349974 9.394667 0.000000 4.993187 6.456189 10.110228 10.792355 9.876171 5.377288 9.804479 6.227656 3.938081 6.118202 3.435334 7.456516 3.445032 7.258545 8.433797 2.176438 8.344705 2.183396 7.048027 1.094563 8.155833 6.786547 8.933336 7.700404 8.712883 10.257249 7.781181 4.351081 7.464595 2.515828 9.265570 2.519462 0.000000 6.963392 2.889737 7.486704 4.833424 5.774343 4.532477 4.657085 5.379657 5.375029 6.506896 6.502948 5.505002 5.499785 7.550136 6.687745 7.543751 7.630114 6.679067 2.191047 7.618883 1.095826 3.459061 2.167681 3.932132 3.422139 6.482300 4.919193 4.923864 8.466305 8.455772 8.590881 7.046971 8.577321 0.000000 2.920833 3.027494 6.622774 5.782265 4.846887 2.509833 4.666480 3.003381 2.995612 3.206839 3.197739 4.074289 4.061380 4.372370 5.024456 4.354829 5.153614 5.003954 2.183329 5.134814 3.457859 1.095413 3.940351 2.174855 3.429300 6.743734 4.451784 4.454760 4.938715 4.915493 6.130847 5.917846 6.111249 4.364306 0.000000 7.947172 4.973426 9.141928 2.427425 3.974481 6.259263 2.691066 6.998451 6.990438 7.817950 7.808050 7.287050 7.272692 8.794188 8.297868 8.774668 9.008079 8.275154 3.444675 8.981824 2.187141 3.937540 1.092933 3.450414 2.172061 8.368543 6.928177 6.922079 9.544269 9.519415 9.889465 8.689905 9.858666 2.520255 5.032952 0.000000 4.841912 5.053473 8.455142 3.978163 2.435872 5.002232 2.694430 5.402573 5.391942 5.410133 5.394578 6.284435 6.263127 6.300707 7.036645 6.267964 7.050011 7.002295 3.436031 7.013625 3.929127 2.185117 3.450494 1.093149 2.170845 8.572885 6.607576 6.598922 6.641692 6.601158 7.863521 7.808358 7.822908 5.024938 2.525359 4.336487 0.000000 7.113682 4.771262 2.490548 10.421899 10.542060 4.968341 9.854536 4.348852 6.116384 5.405274 7.048653 3.022061 6.631463 5.450874 3.119857 8.252034 4.481583 7.913451 6.114730 8.645344 6.698208 6.887632 7.904808 8.066097 8.502496 1.101332 2.346366 6.232155 6.479842 9.029081 4.989505 8.478185 9.667141 6.431123 6.773500 8.540503 8.801347 0.000000 7.016165 4.486632 2.487837 9.083202 9.282397 4.946427 8.581595 4.309430 6.312904 5.348246 7.219238 3.009118 7.007808 5.398168 3.086746 8.555256 4.433861 8.384747 5.337722 9.079380 5.741836 6.065607 6.766575 7.043353 7.339745 1.101208 2.385462 6.633699 6.423402 9.306161 4.940519 9.031783 10.156433 5.553887 6.130479 7.336840 7.780672 1.814876 0.000000 8.278910 6.076894 2.411297 10.833155 11.038542 6.373876 10.356012 5.595447 7.641444 6.496843 8.493467 4.186750 8.276789 6.273785 3.834110 9.769800 5.069052 9.595003 7.098338 10.276961 7.505930 7.811840 8.544719 8.814994 9.133325 1.100834 3.678691 7.890656 7.221937 10.484216 5.280358 10.198995 11.319635 7.238022 7.787530 9.071285 9.514417 1.797138 1.798027 0.000000 C19H14N2O2S3 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 0 384.41049999999973 AuxInfo=1/0/N:26,18,20,13,16,23,24,21,22,17,14,12,25,19,15,9,8,11,10,6,7,4,5,3,1,2/E:(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40SSSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s4s5;s6;s6;s1s8;s1s9;s8;s9;s10;s3s12;s11;s14s15;s13;s2;s16s18;s19;s19;s21;s22;s7s23s24;s3;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796913 0.1140592 0.0881201 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= 19306 NPrTT= 96726 LenC2= 15661 LenP2D= 46836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 291 291 291 291 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2184.31901103758 -2184.46499143946 -0.145980401877 -2184.50872208380 -0.043730644338 -2181.29520005717 3.213522026629 -2183.46425013940 -2.169050082231 -2184.75238404305 -1.288133903652 -2184.53757368140 0.214810361651 -2184.89318086477 -0.355607183375 -2184.91367572482 -0.020494860047 -2184.92523162679 -0.011555901973 -2184.92706001994 -0.001828393147 -2184.92723232432 -0.000172304378 -2184.92724031903 -0.000007994715 -2184.92724326764 -0.000002948608 -2184.92732604765 -0.000082780003 -2184.92733283437 -0.000006786729 -2184.92732973140 0.000003102974 -2184.92733359176 -0.000003860361 -2184.92733370591 -0.000000114145 -2184.92733371410 -0.000000008195 -2184.92733371665 -0.000000002545 -2184.92733371686 -0.000000000212 -2184.92733371682 0.000000000042 -2184.92733372 23 2.176892774341e+03 -1.037409123545e+04 3.397037101749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314914 IEndB= 314914 NGot= 402653184 MDV= 402452567 LenX= 402452567 LenY= 402354782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 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= 700000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 7.82D+02 1.92D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 2.59D+02 4.38D+00. 120 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.80D+00 1.26D-01. 120 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.92D-03 4.86D-03. 109 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 5.20D-07 9.21D-05. 27 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 7.27D-11 9.45D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 1.95D-14 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 619 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.535 -9.858 318.647 1.978 14.985 265.996 550.555 -12.123 577.612 4.202 82.972 661.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8523S 2017-10-20T11:37:07.000+02:00 -88.15415 -88.11401 -88.10172 -18.79821 -18.79804 -14.20942 -14.07548 -9.97828 -9.97687 -9.97540 -9.97493 -9.95585 -9.95485 -9.95234 -9.94697 -9.94664 -9.94443 -9.93882 -9.93583 -9.92787 -9.92642 -9.92591 -9.92460 -9.92299 -9.92208 -9.92118 -7.75350 -7.71530 -7.70279 -5.77836 -5.77156 -5.76163 -5.73831 -5.73374 -5.72632 -5.72442 -5.72091 -5.71178 -1.10698 -0.95153 -0.90651 -0.82768 -0.80667 -0.79975 -0.76438 -0.75600 -0.72944 -0.71573 -0.70996 -0.70750 -0.69014 -0.67236 -0.64472 -0.62991 -0.59863 -0.58901 -0.58458 -0.56765 -0.55635 -0.54334 -0.52043 -0.50224 -0.49602 -0.48008 -0.46702 -0.45900 -0.44928 -0.44404 -0.44025 -0.42963 -0.42822 -0.42521 -0.41659 -0.40972 -0.40624 -0.40488 -0.40190 -0.39922 -0.38198 -0.37613 -0.36762 -0.35847 -0.34923 -0.34679 -0.34437 -0.33938 -0.33493 -0.32627 -0.31143 -0.29905 -0.29451 -0.28944 -0.28201 -0.26922 -0.26091 -0.25671 -0.25534 -0.24863 -0.23665 -0.22915 -0.22189 -0.20399 -0.18260 -0.13720 -0.07621 -0.07279 -0.06115 -0.05360 -0.05190 -0.05081 -0.03949 -0.01063 -0.00754 -0.00641 0.01634 0.02323 0.05882 0.07127 0.07959 0.08249 0.08839 0.10136 0.10908 0.11662 0.12061 0.12296 0.12577 0.13290 0.13646 0.14096 0.14471 0.14665 0.14865 0.15251 0.15630 0.17184 0.17996 0.18858 0.19368 0.20310 0.20888 0.21180 0.22030 0.22719 0.22865 0.22973 0.23671 0.23938 0.24495 0.25450 0.26750 0.26922 0.28209 0.28358 0.29241 0.29992 0.30196 0.30238 0.30605 0.31532 0.31626 0.32038 0.32275 0.32915 0.33220 0.33422 0.34054 0.34347 0.35075 0.35451 0.35787 0.36098 0.36293 0.36678 0.37093 0.37600 0.38075 0.38305 0.38649 0.39378 0.39575 0.39957 0.40192 0.40562 0.41065 0.41862 0.42614 0.43218 0.43324 0.44199 0.44524 0.46127 0.46758 0.47242 0.49022 0.49838 0.50352 0.50615 0.51631 0.52500 0.52919 0.53764 0.54215 0.54954 0.55640 0.56555 0.57874 0.59158 0.59449 0.59666 0.60016 0.60467 0.61205 0.62186 0.63516 0.63912 0.64512 0.66451 0.66883 0.67927 0.68221 0.69418 0.70400 0.71443 0.72496 0.72901 0.73517 0.73749 0.78481 0.79309 0.79960 0.81626 0.82727 0.84626 0.85504 0.87519 0.88314 0.88879 0.90005 0.90732 0.91563 0.92674 0.93769 0.94813 0.96741 0.97312 0.98468 1.00688 1.01660 1.02668 1.04728 1.05635 1.05834 1.07112 1.09021 1.09783 1.10799 1.13055 1.17319 1.18722 1.19721 1.21585 1.22674 1.27641 1.28222 1.31535 1.35164 1.37097 1.41585 1.44391 1.45675 1.51613 1.54696 1.73976 5.10971 5.11442 5.13170 5.13299 5.16119 5.16684 5.21616 5.22228 5.24257 7.42064 7.47384 7.52382 22.23707 22.25261 22.31417 22.51976 22.52372 22.52666 22.54174 22.55369 22.56486 22.57822 22.59954 22.63779 22.65449 22.67074 22.67646 22.69847 22.74917 22.76208 22.77660 31.34326 31.52482 41.45009 41.55424 191.67163 191.73381 191.79224 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 S S O O N N C 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 0.225298 0.373883 0.213637 -0.214258 -0.210024 -0.774183 0.023261 0.579181 0.553323 -0.349357 -0.314645 -0.256541 -0.343740 -0.270031 -0.199416 -0.267428 -0.260126 -0.217222 -0.183154 -0.244663 -0.217836 -0.084280 -0.344315 -0.378313 0.382050 -0.867283 0.261203 0.255114 0.252048 0.251041 0.249910 0.233057 0.236366 0.247012 0.277774 0.289632 0.291859 0.264588 0.269350 0.267228 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 S S S O O N N C C C C C C C C C C C C C C C C C C C 0.225298 0.373883 0.213637 -0.214258 -0.210024 -0.774183 0.023261 0.579181 0.553323 -0.349357 -0.314645 0.004661 -0.088626 -0.017984 -0.199416 -0.016387 -0.010215 0.015835 -0.183154 -0.008296 0.029176 0.193494 -0.054683 -0.086454 0.382050 -0.066117 0.00000 1.85611300e+00 4.45358304e-01 -1.64880326e+00 3.16534924e+02 -9.85801511e+00 3.18647354e+02 1.97838905e+00 1.49846863e+01 2.65996003e+02 -7.2714 -2.6623 -0.0010 -0.0009 0.0013 2.8787 11.7571 25.1575 32.4411 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 11.7459 25.1337 32.4199 36.2445 41.2341 71.9279 80.1665 88.2723 103.8277 111.1927 134.5132 165.2573 193.3749 208.7988 224.2918 238.8208 266.7167 267.6879 278.5930 297.3811 310.1308 325.3557 357.1696 375.9151 410.0090 414.7383 420.7237 436.3985 456.5251 472.0774 472.6688 490.8723 511.7669 532.1570 555.3456 581.1725 606.7554 619.2797 657.8039 664.1039 672.2042 681.8369 683.5556 711.1741 719.1367 724.9364 737.4156 760.2879 786.8962 812.9505 835.8947 853.0225 858.1953 861.3030 892.1907 921.0456 941.0628 945.0145 967.2215 980.5502 980.8075 993.2440 995.6049 998.9329 1021.0561 1037.3251 1047.2899 1052.8773 1092.4474 1094.2808 1113.2602 1126.6768 1149.0811 1172.1030 1179.1201 1204.6993 1222.7183 1238.2505 1268.0698 1286.8792 1290.3442 1347.9046 1355.7416 1365.3340 1376.0868 1394.9102 1397.0051 1410.5773 1427.1905 1449.7519 1454.4428 1458.5768 1460.0145 1466.9148 1562.8849 1576.1876 1583.0503 1587.6221 1589.4631 1598.8821 3006.6574 3123.4427 3134.4404 3136.9427 3137.1448 3138.1937 3141.3576 3145.9649 3158.8685 3161.5569 3167.7837 3173.1289 3182.2579 3185.5570 9.9264 3.6004 6.0348 7.2337 6.6152 6.9326 6.7819 5.9513 6.2191 4.8785 5.5305 5.3832 4.2789 2.6132 4.0754 2.3022 4.8695 7.2761 8.2214 7.2421 8.5304 7.1835 7.8901 8.8914 2.9692 5.3681 7.2250 3.1334 5.6906 5.3040 3.7140 9.8239 7.0254 4.2061 7.6061 5.5082 7.1423 7.1666 6.4933 5.1742 7.1008 7.1712 8.2716 3.8812 4.2641 4.4182 4.6169 1.3933 9.4922 1.3599 1.3590 1.6169 1.4087 1.4042 5.8299 5.7480 1.3990 1.3489 1.1796 1.3246 1.3437 1.3223 3.6922 1.3412 6.4945 3.4356 3.0359 3.7613 2.1019 3.0419 1.2902 1.6277 1.4674 1.0600 1.3801 3.1549 5.0216 1.8405 1.3480 1.9712 1.2649 1.1828 6.5916 8.5642 9.2873 3.6844 9.3323 4.4127 2.2682 2.1729 1.0522 2.1030 1.9273 1.3409 7.9824 6.4374 6.8643 6.7355 7.7100 6.6259 1.0292 1.1062 1.1020 1.0863 1.0907 1.0905 1.0877 1.0900 1.0942 1.0969 1.0902 1.1008 1.0940 1.0951 0.0008 0.0013 0.0037 0.0056 0.0066 0.0211 0.0257 0.0273 0.0395 0.0355 0.0590 0.0866 0.0943 0.0671 0.1208 0.0774 0.2041 0.3072 0.3760 0.3773 0.4834 0.4480 0.5930 0.7403 0.2941 0.5440 0.7535 0.3516 0.6988 0.6964 0.4889 1.3947 1.0841 0.7018 1.3821 1.0961 1.5492 1.6193 1.6554 1.3445 1.8904 1.9643 2.2771 1.1565 1.2993 1.3680 1.4792 0.4745 3.4630 0.5295 0.5595 0.6932 0.6113 0.6137 2.7342 2.8730 0.7300 0.7097 0.6502 0.7504 0.7616 0.7686 2.1563 0.7885 3.9893 2.1781 1.9619 2.4567 1.4780 2.1461 0.9421 1.2174 1.1415 0.8580 1.1305 2.6977 4.4233 1.6626 1.2771 1.9234 1.2409 1.2662 7.1383 9.4062 10.3617 4.2239 10.7308 5.1731 2.7220 2.6908 1.3115 2.6361 2.4205 1.7001 11.4879 9.4227 10.1353 10.0026 11.4763 9.9799 5.4815 6.3585 6.3791 6.2982 6.3243 6.3273 6.3238 6.3561 6.4330 6.4599 6.4454 6.5305 6.5277 6.5473 0.3314 2.2971 0.0964 0.3586 0.2076 0.8408 1.0213 1.6703 1.8368 0.9904 0.8980 0.7010 2.2777 1.2120 1.3495 0.0991 1.2438 0.9354 1.1838 0.4219 2.1808 0.8431 3.7028 0.7216 0.3964 3.2424 3.9978 0.6086 27.1894 9.8046 12.4538 7.7485 6.1902 1.4787 4.9011 6.5920 0.6542 2.6536 2.8736 15.5893 2.5982 5.1216 1.0566 0.9541 4.6202 9.3187 33.2205 66.0252 34.3941 41.8649 18.6279 17.3116 0.7987 27.6926 8.1023 67.1758 6.4996 0.7293 9.0225 0.3891 2.7733 3.9311 15.0355 1.4728 14.7308 11.5917 8.1931 40.1630 44.1423 13.1372 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