Gaussian 09 GINC-KIMIK2121 CBGUSER 000124419 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2239999999998 0 1 AuxInfo=1/0/N:16,24,14,20,21,22,18,19,23,17,11,12,13,15,9,10,2,6,7,8,4,5,3,1/E:(5,6)(7,8)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:40SO1OO1O1O1O1O1NNCCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s7s8;;s9s11;s2s9s11;s11;s3s6s12;s14;s1;s17;s17;s3;s18;s19;s10s21s22;s20;s11;s12;s14;s14;s16;s16;s16;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10703.inp" -scrdir="/scratch/" chk=000124419.chk nprocshared=8 mem=21GB #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 000124419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 6 7 8 9 9 10 11 11 11 11 12 12 14 14 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 24 4 5 9 17 13 15 20 15 10 10 12 13 23 12 13 14 25 15 26 16 27 28 29 30 31 18 19 21 32 22 33 24 34 35 23 36 23 37 38 39 40 1.4562 1.4562 1.6951 1.7461 1.2089 1.3689 1.4318 1.2309 1.2549 1.2549 1.4788 1.4122 1.4197 1.5437 1.5619 1.5206 1.0985 1.5581 1.0979 1.5225 1.0962 1.0964 1.0942 1.0949 1.0947 1.3949 1.395 1.395 1.0858 1.395 1.0864 1.5138 1.0957 1.0948 1.3947 1.0871 1.395 1.087 1.0937 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 15 1 1 12 7 7 8 12 12 12 13 13 14 9 9 9 11 11 15 2 2 9 11 11 11 16 16 27 3 3 6 14 14 14 29 29 30 1 1 18 17 17 21 17 17 22 3 3 3 24 24 34 18 18 23 19 19 23 10 10 21 20 20 20 38 38 39 1 1 1 1 1 1 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 5 9 17 9 17 17 20 12 13 13 8 23 23 13 14 25 14 25 25 11 15 26 15 26 26 9 11 11 16 27 28 27 28 28 6 12 12 29 30 31 30 31 31 18 19 19 21 32 32 22 33 33 24 34 35 34 35 35 23 36 36 23 37 37 21 22 22 38 39 40 39 40 40 119.7805 108.7883 108.3915 108.8948 108.5153 100.8044 115.8588 130.2251 126.8609 92.9065 122.0114 118.9878 119.0008 84.8902 117.6425 115.026 113.3493 110.552 112.3781 88.6804 114.5413 111.7875 117.699 112.0453 110.5171 129.8704 139.5848 90.4023 110.8301 111.2041 109.552 109.8026 108.3502 106.9838 124.1135 111.5946 124.2902 110.4098 110.9819 110.8928 108.3052 108.3164 107.8316 120.0104 119.9909 119.9987 120.0032 121.3419 118.6549 119.9911 121.2247 118.7827 109.014 111.9605 107.1181 111.7273 109.7723 107.1175 120.0012 117.9742 122.0247 120.0021 117.979 122.0188 120.0081 119.9881 120.0038 110.7943 111.0319 110.6676 108.605 108.7455 106.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 17 17 4 4 5 5 9 9 20 20 15 15 15 1 1 1 13 13 13 1 1 12 12 7 7 8 8 13 13 13 14 14 14 25 25 25 12 12 14 14 25 25 12 12 12 13 13 13 25 25 25 9 9 11 11 26 26 11 11 11 27 27 27 28 28 28 1 1 19 19 1 1 18 18 17 17 32 32 17 17 33 33 3 3 3 34 34 34 35 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 15 15 20 20 20 12 12 12 12 12 12 13 13 13 13 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 12 13 12 13 12 13 18 19 18 19 18 19 6 12 24 34 35 11 15 26 11 15 26 2 11 2 11 21 22 21 22 9 15 26 9 15 26 9 15 26 2 9 2 9 2 9 16 27 28 16 27 28 16 27 28 3 6 3 6 3 6 29 30 31 29 30 31 29 30 31 21 32 21 32 22 33 22 33 23 36 23 36 23 37 23 37 38 39 40 38 39 40 38 39 40 10 22 10 22 10 21 10 21 -159.6684 -23.8478 68.1907 -155.9887 -45.8272 89.9935 -155.8584 24.1037 -24.3039 155.6582 90.0004 -90.0375 0.0056 -179.5309 90.0038 -34.1307 -151.2766 159.9329 -80.027 46.66 13.8719 133.9119 -99.4011 14.7775 -161.5106 162.5838 -13.7043 0.0029 -179.9841 179.9783 -0.0086 -12.5544 -129.757 100.476 -126.28 116.5174 -13.2495 97.7636 -19.439 -149.206 -162.4512 13.1534 -44.4978 131.1067 82.7104 -101.6851 -84.3662 38.0726 156.1241 178.9389 -58.6222 59.4293 52.6932 175.132 -66.8165 65.4628 -114.0728 167.6504 -11.8851 -61.8762 118.5882 -179.1525 -59.0458 60.7847 57.5968 177.7035 -62.466 -58.9243 61.1824 -178.987 179.9767 0.0683 0.0146 -179.8937 -179.9718 0.4795 -0.0097 -179.5584 -0.0144 -179.9978 179.8964 -0.0871 0.0046 -179.8954 179.5643 -0.3357 177.0466 -62.1798 56.3394 -58.6813 62.0922 -179.3886 60.0004 -179.2261 -60.7069 -179.9776 0.0094 0.0051 179.9921 179.9825 -0.0045 -0.1216 179.8914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83172 LenC2= 13989 LenP2D= 43192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.20D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00318 0.00421 0.00463 0.00485 0.00537 0.00729 0.00843 0.00967 0.01431 0.01579 0.01774 0.01951 0.02155 0.02157 0.02158 0.02161 0.02165 0.02203 0.02334 0.03050 0.03204 0.03669 0.03796 0.04357 0.04929 0.05189 0.05409 0.05534 0.05584 0.05615 0.05713 0.05922 0.06283 0.06794 0.07754 0.08123 0.08383 0.10259 0.10527 0.10823 0.11335 0.11769 0.12170 0.12509 0.13829 0.14508 0.15617 0.15967 0.15995 0.16000 0.16004 0.16019 0.16060 0.16118 0.16184 0.16441 0.18441 0.21332 0.21488 0.22030 0.22042 0.22861 0.23030 0.23399 0.24438 0.24887 0.25004 0.25044 0.25185 0.25379 0.25935 0.26411 0.26464 0.27776 0.27910 0.28391 0.29895 0.30396 0.30703 0.31583 0.33871 0.33928 0.34019 0.34082 0.34133 0.34254 0.34264 0.34295 0.34301 0.34321 0.34353 0.34463 0.35122 0.35159 0.35216 0.35287 0.36181 0.39119 0.41256 0.42219 0.42556 0.43141 0.46391 0.46498 0.46616 0.47024 0.51511 0.66152 0.80305 0.81466 0.91302 0.93031 1.00689 RFO step: Lambda=-2.23505221D-07. 1 2 3 0.00251307 0.00000367 0.00000000 0.00000250 0.00000051 0.00000051 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 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 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 3.05199 3.07450 3.54721 3.58456 2.34117 2.61932 2.83843 2.36304 2.43670 2.43542 2.83624 2.67812 2.81847 2.99787 2.95758 2.90070 2.08880 2.88020 2.07905 2.91894 2.09311 2.09135 2.08682 2.08930 2.08943 2.65335 2.65460 2.66506 2.06871 2.66534 2.06804 2.89172 2.08681 2.08111 2.66855 2.06500 2.66938 2.06474 2.08937 2.08327 2.08430 2.13640 1.92465 1.89383 1.81766 1.89249 1.76189 2.03311 2.24255 2.34555 1.69149 2.17269 2.05478 2.05571 1.53195 2.04801 1.93434 2.03647 1.91227 1.96003 1.49731 2.00135 1.97782 2.01700 2.00406 1.93277 2.32469 2.39547 1.56217 1.95670 1.91307 1.88677 1.92221 1.92293 1.85931 2.18487 1.91337 2.18445 1.93218 1.94007 1.94482 1.88156 1.88096 1.88169 2.04679 2.06151 2.17470 2.05396 2.10102 2.12806 2.05120 2.11479 2.11719 1.92119 1.89150 1.80445 1.94896 1.96386 1.92739 2.06886 2.12561 2.08871 2.07109 2.12189 2.09020 2.06758 2.06905 2.14655 1.90972 1.93770 1.93673 1.88989 1.89268 1.89595 2.12513 -0.90354 -0.19654 3.05798 -2.15806 1.09647 -2.46736 0.65473 -0.11092 3.01118 1.79282 -1.36827 0.08057 -3.09341 1.46914 -0.66690 -2.71251 -3.04345 -1.01442 1.22812 0.01694 2.04597 -1.99468 -0.14605 3.03550 3.08451 -0.01712 -0.01094 3.13337 3.13183 -0.00705 -0.01524 -2.02910 1.97068 -2.09329 2.17603 -0.10737 1.90649 -0.10737 -2.39077 -3.08258 0.01610 -0.99407 2.10461 1.25741 -1.92710 -1.28373 0.85653 2.87654 -3.06704 -0.92677 1.09323 0.98778 3.12804 -1.13514 2.39696 -0.77701 -2.18491 0.92431 0.13201 -3.04196 3.13381 -1.05864 1.04071 0.99874 3.08947 -1.09436 -1.04732 1.04341 -3.14042 3.12098 -0.00272 0.00029 -3.12342 -3.12391 0.02192 -0.00337 -3.14073 0.00383 -3.13547 3.12724 -0.01206 0.00220 -3.13807 3.13955 -0.00071 3.05950 -1.13870 0.97166 -1.12195 0.96304 3.07340 1.05702 -3.14118 -1.03082 3.13938 -0.00505 -0.00445 3.13430 3.14069 0.00194 -0.00221 -3.14096 0.00011 0.00003 -0.00011 0.00000 0.00011 0.00002 0.00007 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 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0.00025 0.00047 0.00027 -0.00015 -0.00020 -0.00020 -0.00025 -0.00017 -0.00022 0.00005 0.00006 0.00004 0.00012 0.00012 0.00010 0.00009 0.00009 0.00007 0.00073 0.00076 0.00057 0.00060 0.00082 0.00085 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00019 -0.00014 -0.00008 -0.00004 0.00015 0.00020 0.00004 0.00010 0.00006 0.00005 0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00106 0.00104 0.00105 0.00103 0.00102 0.00102 0.00110 0.00108 0.00108 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 0.00011 0.00008 -0.00046 0.00006 0.00008 0.00005 0.00018 0.00002 -0.00002 -0.00001 -0.00006 -0.00007 -0.00001 0.00009 -0.00012 0.00005 -0.00005 0.00009 -0.00001 -0.00013 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00010 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00000 -0.00023 0.00000 0.00008 0.00016 -0.00013 0.00019 -0.00003 -0.00030 0.00023 -0.00008 -0.00004 -0.00002 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0.00192 0.00205 0.00195 0.00207 -0.00029 -0.00027 -0.00027 -0.00021 -0.00019 -0.00019 -0.00018 -0.00016 -0.00015 -0.00059 -0.00109 0.00001 -0.00050 0.00076 0.00103 0.00016 0.00043 -0.00024 -0.00023 0.00027 0.00028 -0.00007 -0.00016 -0.00035 -0.00044 -0.00019 -0.00029 -0.00016 -0.00005 -0.00014 -0.00002 -0.00015 -0.00024 -0.00012 0.00032 0.00034 0.00031 0.00033 -0.00016 -0.00017 -0.00007 -0.00008 0.00017 0.00015 -0.00062 0.00006 0.00010 -0.00001 0.00022 0.00005 -0.00002 -0.00002 -0.00004 -0.00008 -0.00001 0.00016 -0.00014 0.00007 -0.00006 0.00009 -0.00003 -0.00013 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00003 0.00001 -0.00014 -0.00009 -0.00002 0.00013 -0.00018 0.00042 0.00000 -0.00020 0.00003 -0.00006 -0.00004 -0.00001 0.00005 -0.00010 -0.00018 0.00015 -0.00050 0.00041 0.00019 0.00004 -0.00029 -0.00005 -0.00009 0.00010 0.00021 -0.00010 -0.00004 0.00016 0.00017 -0.00015 0.00002 0.00000 -0.00004 -0.00001 -0.00005 0.00014 -0.00009 -0.00007 0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00029 0.00018 0.00010 -0.00003 0.00003 0.00001 -0.00009 0.00001 0.00007 0.00007 0.00003 0.00002 0.00004 -0.00026 0.00010 -0.00004 0.00008 -0.00005 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00004 0.00008 0.00012 0.00003 -0.00019 -0.00007 0.00002 -0.00241 0.00111 -0.00226 0.00126 -0.00226 0.00126 0.00194 0.00129 0.00160 0.00095 0.00186 0.00121 0.00025 0.00041 -0.00109 -0.00121 -0.00134 0.00116 0.00104 0.00104 -0.00136 -0.00148 -0.00148 -0.00079 -0.00141 0.00199 0.00137 0.00044 0.00040 0.00034 0.00030 0.00122 0.00154 0.00120 0.00190 0.00221 0.00188 0.00164 0.00196 0.00162 -0.00195 -0.00129 -0.00234 -0.00168 -0.00211 -0.00146 -0.00026 -0.00025 -0.00033 0.00031 0.00032 0.00024 -0.00002 -0.00001 -0.00009 0.00265 0.00281 0.00250 0.00265 0.00277 0.00293 -0.00024 -0.00022 -0.00020 -0.00016 -0.00014 -0.00012 -0.00013 -0.00011 -0.00009 -0.00077 -0.00124 -0.00008 -0.00054 0.00090 0.00123 0.00020 0.00053 -0.00018 -0.00019 0.00029 0.00029 -0.00005 -0.00013 -0.00038 -0.00046 0.00087 0.00076 0.00088 0.00098 0.00087 0.00100 0.00095 0.00084 0.00096 0.00030 0.00034 0.00030 0.00034 -0.00018 -0.00021 -0.00010 -0.00014 3.05216 3.07465 3.54659 3.58462 2.34127 2.61932 2.83865 2.36309 2.43668 2.43540 2.83620 2.67804 2.81846 2.99804 2.95744 2.90078 2.08874 2.88029 2.07901 2.91881 2.09312 2.09136 2.08681 2.08930 2.08944 2.65332 2.65462 2.66508 2.06869 2.66532 2.06803 2.89163 2.08674 2.08109 2.66853 2.06500 2.66938 2.06474 2.08943 2.08323 2.08431 2.13626 1.92456 1.89381 1.81778 1.89231 1.76232 2.03311 2.24235 2.34558 1.69143 2.17265 2.05478 2.05576 1.53184 2.04782 1.93450 2.03597 1.91268 1.96022 1.49735 2.00106 1.97777 2.01691 2.00416 1.93298 2.32459 2.39543 1.56233 1.95687 1.91291 1.88679 1.92221 1.92289 1.85930 2.18483 1.91351 2.18436 1.93211 1.94013 1.94483 1.88159 1.88096 1.88167 2.04650 2.06169 2.17480 2.05392 2.10105 2.12808 2.05111 2.11480 2.11726 1.92127 1.89153 1.80447 1.94900 1.96360 1.92749 2.06882 2.12569 2.08867 2.07111 2.12189 2.09018 2.06755 2.06904 2.14659 1.90980 1.93782 1.93676 1.88970 1.89261 1.89597 2.12272 -0.90242 -0.19879 3.05925 -2.16031 1.09773 -2.46541 0.65603 -0.10932 3.01212 1.79468 -1.36706 0.08082 -3.09300 1.46805 -0.66810 -2.71385 -3.04229 -1.01338 1.22916 0.01558 2.04448 -1.99616 -0.14685 3.03409 3.08650 -0.01575 -0.01050 3.13377 3.13217 -0.00674 -0.01402 -2.02756 1.97189 -2.09139 2.17825 -0.10549 1.90813 -0.10541 -2.38915 -3.08453 0.01480 -0.99641 2.10292 1.25530 -1.92856 -1.28399 0.85628 2.87621 -3.06673 -0.92646 1.09347 0.98776 3.12803 -1.13523 2.39961 -0.77420 -2.18241 0.92696 0.13478 -3.03903 3.13357 -1.05887 1.04051 0.99858 3.08933 -1.09448 -1.04745 1.04330 -3.14051 3.12021 -0.00396 0.00021 -3.12396 -3.12300 0.02315 -0.00317 -3.14021 0.00365 -3.13566 3.12753 -0.01178 0.00215 -3.13820 3.13917 -0.00117 3.06037 -1.13794 0.97255 -1.12096 0.96391 3.07440 1.05796 -3.14035 -1.02986 3.13968 -0.00472 -0.00415 3.13464 3.14051 0.00172 -0.00231 -3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.009770 0.002513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.387783e-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 1 1 1 1 2 3 3 6 7 8 9 9 10 11 11 11 11 12 12 14 14 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 24 4 5 9 17 13 15 20 15 10 10 12 13 23 12 13 14 25 15 26 16 27 28 29 30 31 18 19 21 32 22 33 24 34 35 23 36 23 37 38 39 40 1.615 1.627 1.8771 1.8969 1.2389 1.3861 1.502 1.2505 1.2894 1.2888 1.5009 1.4172 1.4915 1.5864 1.5651 1.535 1.1053 1.5241 1.1002 1.5446 1.1076 1.1067 1.1043 1.1056 1.1057 1.4041 1.4048 1.4103 1.0947 1.4104 1.0944 1.5302 1.1043 1.1013 1.4121 1.0928 1.4126 1.0926 1.1056 1.1024 1.103 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 9 15 1 1 12 7 7 8 12 12 12 13 13 14 9 9 9 11 11 15 2 2 9 11 11 11 16 16 27 3 3 6 14 14 14 29 29 30 1 1 18 17 17 21 17 17 22 3 3 3 24 24 34 18 18 23 19 19 23 10 10 21 20 20 20 38 38 39 1 1 1 1 1 1 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 5 9 17 9 17 17 20 12 13 13 8 23 23 13 14 25 14 25 25 11 15 26 15 26 26 9 11 11 16 27 28 27 28 28 6 12 12 29 30 31 30 31 31 18 19 19 21 32 32 22 33 33 24 34 35 34 35 35 23 36 36 23 37 37 21 22 22 38 39 40 39 40 40 122.4066 110.2745 108.5084 104.1441 108.4317 100.9491 116.4887 128.4888 134.3901 96.9155 124.4859 117.7304 117.7837 87.7741 117.3422 110.8297 116.681 109.565 112.3015 85.7894 114.6689 113.3208 115.5658 114.8241 110.7395 133.1948 137.2503 89.5057 112.1106 109.6106 108.1037 110.1347 110.176 106.5304 125.1839 109.6278 125.16 110.7057 111.1577 111.4301 107.8057 107.7709 107.8127 117.2724 118.1161 124.6011 117.683 120.3798 121.929 117.5251 121.1685 121.3059 110.0764 108.3751 103.3873 111.667 112.5209 110.4313 118.5371 121.7885 119.6743 118.6646 121.5755 119.7599 118.4636 118.548 122.9883 109.4191 111.0221 110.9665 108.2828 108.4428 108.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 5 5 17 17 4 4 5 5 9 9 20 20 15 15 15 1 1 1 13 13 13 1 1 12 12 7 7 8 8 13 13 13 14 14 14 25 25 25 12 12 14 14 25 25 12 12 12 13 13 13 25 25 25 9 9 11 11 26 26 11 11 11 27 27 27 28 28 28 1 1 19 19 1 1 18 18 17 17 32 32 17 17 33 33 3 3 3 34 34 34 35 35 35 18 18 36 36 19 19 37 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 15 15 20 20 20 12 12 12 12 12 12 13 13 13 13 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 12 13 12 13 12 13 18 19 18 19 18 19 6 12 24 34 35 11 15 26 11 15 26 2 11 2 11 21 22 21 22 9 15 26 9 15 26 9 15 26 2 9 2 9 2 9 16 27 28 16 27 28 16 27 28 3 6 3 6 3 6 29 30 31 29 30 31 29 30 31 21 32 21 32 22 33 22 33 23 36 23 36 23 37 23 37 38 39 40 38 39 40 38 39 40 10 22 10 22 10 21 10 121.7608 -51.7688 -11.2608 175.2096 -123.6474 62.8229 -141.3691 37.5135 -6.355 172.5276 102.7211 -78.3963 4.6162 -177.2392 84.1754 -38.2105 -155.4151 -174.3766 -58.122 70.3661 0.9706 117.2252 -114.2867 -8.3682 173.9212 176.7294 -0.9812 -0.6267 179.5287 179.4409 -0.4037 -0.8731 -116.2587 112.9119 -119.9368 124.6776 -6.1518 109.2339 -6.1516 -136.981 -176.6188 0.9222 -56.9561 120.585 72.0442 -110.4148 -73.5524 49.0756 164.8135 -175.7282 -53.1002 62.6377 56.5954 179.2235 -65.0386 137.3356 -44.5193 -125.186 52.9591 7.5634 -174.2914 179.5541 -60.6558 59.6283 57.2236 177.0137 -62.7022 -60.0071 59.7829 -179.933 178.8192 -0.1559 0.0165 -178.9586 -178.9866 1.2558 -0.1932 -179.9508 0.2196 -179.6494 179.1778 -0.6912 0.1259 -179.7981 179.8832 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 340.2239999999998 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AuxInfo=1/0/N:16,24,14,20,21,22,18,19,23,17,11,12,13,15,9,10,2,6,7,8,4,5,3,1/E:(5,6)(7,8)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:40SO1OO1O1O1O1O1NNCCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s7s8;;s9s11;s2s9s11;s11;s3s6s12;s14;s1;s17;s17;s3;s18;s19;s10s21s22;s20;s11;s12;s14;s14;s16;s16;s16;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608613 0.000000 4.432230 5.715657 0.000000 1.615044 3.859533 5.374390 0.000000 1.626954 4.993418 3.774831 2.841081 0.000000 3.870452 4.621757 2.341437 4.136825 3.944003 0.000000 6.818751 7.614156 10.095405 7.661847 7.239189 10.375370 0.000000 6.824765 6.827245 10.539473 7.298826 7.713180 10.338052 2.281539 0.000000 1.877103 2.438624 3.609389 2.869302 2.768219 3.026164 7.481872 7.373182 0.000000 6.125340 6.626047 9.689180 6.808824 6.807047 9.703260 1.289446 1.288767 6.759375 0.000000 3.975492 2.613811 3.613551 4.756437 4.624251 3.147799 8.794518 8.595240 2.102301 8.086447 0.000000 3.046785 3.421295 2.379809 4.112351 3.244958 2.466112 8.424910 8.545700 1.500875 7.844278 1.586405 0.000000 3.042014 1.238893 4.489436 3.629596 4.167241 3.604912 7.801674 7.364187 1.417201 6.953991 1.565082 2.184788 0.000000 5.127026 3.367767 4.439240 6.087954 5.673029 4.524098 8.807943 8.688912 3.300665 8.195531 1.534986 2.666416 2.638770 0.000000 3.585013 4.501414 1.386087 4.332820 3.425472 1.250469 9.662146 9.824644 2.546592 9.096322 2.631833 1.524135 3.317502 3.818417 0.000000 6.199613 4.835047 4.272527 7.211832 6.437366 4.810939 10.008005 10.080945 4.404661 9.509491 2.554788 3.314491 3.992785 1.544635 4.041001 0.000000 1.896869 3.794966 5.877165 2.855079 2.862969 5.602895 4.961576 4.962369 2.911049 4.228693 4.791535 4.163069 3.632636 5.540201 5.136844 6.801336 0.000000 2.830271 4.941466 6.164014 4.026131 3.072769 6.385250 4.176028 4.807874 3.789229 3.784799 5.540737 4.724494 4.638407 6.065298 5.713139 7.185533 1.404095 0.000000 2.843047 3.453019 6.917558 3.210112 4.141825 6.310628 4.809925 4.178995 3.537301 3.787015 5.173018 4.942553 3.763857 5.857508 5.997745 7.278745 1.404754 2.486950 0.000000 5.438827 6.957597 1.502031 6.134613 4.618097 2.796791 11.374095 11.852605 4.877506 10.984596 4.919401 3.783927 5.768586 5.804269 2.456526 5.471052 7.051310 7.341545 8.117282 0.000000 4.145898 5.668093 7.461191 5.177723 4.475532 7.718552 2.766331 3.649456 4.964126 2.495236 6.537018 5.911230 5.578107 6.844054 7.022378 8.016254 2.408379 1.410286 2.858489 8.685664 0.000000 4.153723 4.430473 8.092081 4.573308 5.265254 7.655717 3.650800 2.769115 4.772749 2.496702 6.226096 6.084266 4.873722 6.657455 7.253687 8.096426 2.407062 2.855485 1.410437 9.348120 2.482262 0.000000 4.633899 5.423653 8.298834 5.366592 5.366774 8.242297 2.382626 2.382726 5.336792 1.491473 6.807597 6.470045 5.645711 7.086740 7.667133 8.412536 2.737221 2.426073 2.428184 9.568701 1.412134 1.412572 0.000000 5.233973 7.466994 2.485097 5.804168 4.158307 3.365049 11.225965 11.790710 5.218069 10.875809 5.814088 4.468630 6.336024 6.850216 3.200270 6.741476 6.895499 7.115898 8.045905 1.530234 8.491404 9.282591 9.447428 0.000000 4.568340 3.057104 3.735101 5.064541 5.223748 2.795814 9.814932 9.503347 2.796557 9.053796 1.105343 2.232832 2.197703 2.205829 2.662326 2.812963 5.618848 6.476055 5.933375 4.807545 7.525184 7.061858 7.753285 5.800411 0.000000 3.438133 4.113892 2.400233 4.773615 3.282809 3.336777 8.058062 8.442871 2.184126 7.629727 2.278725 1.100183 2.934103 2.780229 2.172783 3.227808 4.249938 4.482132 5.184200 3.897685 5.600438 6.173137 6.322250 4.575742 3.087551 0.000000 4.943579 3.518422 4.707393 6.097172 5.424440 5.086396 7.872126 7.905576 3.300196 7.346939 2.173541 2.844879 2.846325 1.107628 4.216675 2.188744 5.035391 5.367365 5.402710 6.166886 6.020341 6.048062 6.308866 7.083696 3.111189 2.619624 0.000000 5.730349 3.232711 5.442602 6.515991 6.494674 5.208906 9.059813 8.695420 3.917717 8.357426 2.153298 3.571070 2.893917 1.106695 4.689206 2.188574 6.000496 6.640153 6.067724 6.758331 7.298370 6.779046 7.336880 7.811530 2.554749 3.822525 1.774586 0.000000 7.068389 5.533204 5.221003 8.146960 7.296039 5.910929 10.197857 10.316516 5.301357 9.766838 3.513067 4.290591 4.819904 2.193524 5.100785 1.104295 7.464283 7.738589 7.890398 6.406401 8.427337 8.563107 8.793061 7.690116 3.833766 4.044416 2.520100 2.537869 0.000000 6.671042 5.121408 4.460941 7.498013 6.963113 4.679954 10.942253 10.888134 4.841755 10.372513 2.829502 3.739562 4.327062 2.200239 4.149815 1.105609 7.465714 7.984087 7.886341 5.458801 8.884523 8.793799 9.231492 6.823764 2.638199 3.902724 3.113143 2.543926 1.785645 0.000000 5.982946 5.301796 3.472106 7.110962 5.944410 4.498765 9.985579 10.275486 4.333274 9.581212 2.825628 3.017761 4.282620 2.203729 3.559327 1.105680 6.700668 6.948719 7.379177 4.652546 7.862822 8.241926 8.436704 5.925416 3.157100 2.699976 2.566598 3.115621 1.785307 1.786844 0.000000 2.922570 5.507422 5.610134 4.284617 2.556124 6.147821 4.863308 5.794015 3.900381 4.686762 5.629041 4.557704 4.973366 6.171346 5.381141 7.104750 2.173609 1.094714 3.464812 6.706541 2.195519 3.949477 3.435599 6.395964 6.548619 4.166152 5.486903 6.896134 7.680749 7.914033 6.703882 0.000000 2.958377 2.905612 6.985253 2.855452 4.487375 6.020178 5.790771 4.857037 3.465776 4.682108 4.976446 4.947486 3.444644 5.801551 5.904075 7.261801 2.182258 3.470086 1.094361 8.129217 3.952550 2.188838 3.433103 8.109104 5.575915 5.406192 5.537531 5.891475 7.936983 7.734836 7.460346 4.352855 0.000000 5.799170 6.934529 2.126337 6.267966 5.227035 2.479220 12.028520 12.328113 5.102458 11.542473 4.919983 4.051100 5.806400 5.891970 2.585932 5.535428 7.508826 7.972220 8.448482 1.104291 9.330949 9.739021 10.101684 2.192915 4.562258 4.407244 6.432695 6.735454 6.520268 5.308461 4.865565 7.442600 8.319211 0.000000 6.305633 7.723242 2.057885 7.133097 5.381954 3.781635 11.862603 12.477192 5.657350 11.561116 5.493187 4.416858 6.504225 6.139717 3.278079 5.558704 7.795021 7.947493 8.906135 1.101278 9.239252 10.072834 10.191598 2.201220 5.422496 4.313690 6.462290 7.130219 6.374197 5.567088 4.627459 7.241497 8.989800 1.811446 0.000000 5.022455 6.654834 7.971938 6.135729 5.078121 8.482131 2.417318 3.967751 5.819643 2.688411 7.312819 6.607396 6.490501 7.499774 7.695529 8.561558 3.417424 2.192411 3.950620 9.170654 1.092753 3.459132 2.171665 8.940303 8.336871 6.147060 6.596316 8.006845 8.892586 9.492433 8.332534 2.564915 5.044863 9.904060 9.630441 0.000000 5.032894 4.732408 8.981023 5.229218 6.263352 8.379562 3.971821 2.423249 5.529733 2.692075 6.817647 6.873145 5.404827 7.194999 8.059155 8.687369 3.415207 3.947544 2.190205 10.244083 3.459558 1.092613 2.172864 10.221918 7.591030 7.037476 6.635315 7.158830 9.111107 9.338533 8.945495 5.041793 2.551193 10.566229 10.992513 4.340042 0.000000 6.252271 8.480580 3.440132 6.691799 5.164969 4.176934 12.256036 12.845161 6.283302 11.923665 6.803197 5.523234 7.364541 7.831590 4.180596 7.615935 7.939822 8.151547 9.083129 2.165435 9.524500 10.331137 10.496792 1.105649 6.691396 5.644762 8.116066 8.778367 8.551421 7.610012 6.783802 7.404808 9.117976 2.554876 2.541710 9.947439 11.266193 0.000000 4.564925 6.923369 2.791640 4.905725 3.652995 2.898015 10.876565 11.285876 4.748173 10.434354 5.591247 4.277949 5.879613 6.804395 3.014849 6.917427 6.333955 6.710148 7.407522 2.183404 8.113453 8.697609 8.974606 1.102417 5.546626 4.589352 7.060701 7.692816 7.929836 6.979440 6.226496 6.094162 7.386319 2.520099 3.114211 8.658110 9.597555 1.789561 0.000000 5.128277 7.663471 2.714463 5.909869 3.801581 4.036064 10.633179 11.386798 5.285765 10.393546 6.064326 4.581941 6.521514 6.987918 3.589324 6.916601 6.606067 6.616903 7.862241 2.183117 7.945775 9.006798 9.013120 1.102963 6.242246 4.457002 7.051193 8.008341 7.792916 7.163910 6.025905 5.783583 8.072553 3.108722 2.554483 8.284087 10.002524 1.791808 1.791289 0.000000 0.3645788 0.1098214 0.0995886 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= 267 268 269 269 270 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83172 LenC2= 13331 LenP2D= 40609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1574.39954935620 -1573.40973309273 0.989816263471 -1572.56890635302 0.840826739713 -1572.89446805951 -0.325561706487 -1575.16667182047 -2.272203760963 -1575.18826635991 -0.021594539446 -1575.33123717113 -0.142970811216 -1575.32251126782 0.008725903307 -1575.32573667519 -0.003225407369 -1575.35572574693 -0.029989071739 -1575.35615169286 -0.000425945933 -1575.35618200944 -0.000030316574 -1575.35619547240 -0.000013462962 -1575.35619854749 -0.000003075092 -1575.35607208565 0.000126461844 -1575.35606960352 0.000002482123 -1575.35607332280 -0.000003719280 -1575.35607352619 -0.000000203389 -1575.35607360304 -0.000000076851 -1575.35607364696 -0.000000043919 -1575.35607365608 -0.000000009120 -1575.35607365656 -0.000000000472 -1575.35607365676 -0.000000000200 -1575.35607365679 -0.000000000034 -1575.35607366 24 1.571700718768e+03 -8.462036413632e+03 2.932929552666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189100. IVT= 257750 IEndB= 257750 NGot= 2818572288 MDV= 2044477069 LenX= 2044477069 LenY= 2044398228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.44620473e-01 4.53979009e-01 -1.70100570e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025983924 -0.019081642 -0.069983538 0.005542187 -0.038614536 0.023102076 0.026411019 -0.018602972 -0.001678362 0.017149926 -0.092384852 0.135408735 -0.056989745 0.154875285 0.010084390 -0.024044082 -0.007120074 -0.013910423 0.001667799 0.041006419 -0.029660892 0.027039270 -0.040443950 0.012679733 -0.020048602 -0.019425822 -0.024737521 0.008434287 0.000044498 -0.004355951 0.010953330 -0.016559746 0.012707032 -0.021870203 0.031466114 -0.016941177 -0.019344447 0.010877278 -0.016654972 -0.006527496 -0.003067888 -0.004433763 0.022712914 -0.019376622 0.012961272 0.001250440 -0.000098098 -0.005832877 0.044183740 0.001229733 -0.026129017 -0.004688097 0.007767706 -0.003737113 -0.000707809 -0.009273626 0.004151099 -0.013034525 0.032328626 -0.003277994 -0.003896927 0.013809368 -0.007003898 0.004091008 -0.013733482 0.007453955 -0.025163127 -0.000297027 0.014457894 -0.004864648 -0.000337801 0.006659836 -0.002420681 0.004330044 -0.002933972 0.004001530 0.002242310 -0.004708577 0.007156131 0.001161423 0.002160821 -0.000041252 -0.004733768 0.005539539 0.001968966 -0.003608370 -0.005702204 -0.006176436 -0.000743185 -0.000685577 0.000026713 0.006001864 -0.004558759 -0.006243522 0.003450424 0.002193332 -0.003358433 -0.002578796 0.005780028 -0.003219339 -0.006023809 -0.004010262 0.007596108 0.001480251 0.000230384 0.005764847 0.000797751 -0.003545813 0.006149030 -0.000522276 -0.002802381 -0.003976998 0.005457764 -0.001561864 -0.005404017 -0.003602032 -0.000737069 0.003937218 0.001903516 0.004013851 0.154875285 0.026053009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1575.44917287438 -1575.44975829646 -0.000585422084 -1575.44963764150 0.000120654962 -1575.44976256381 -0.000124922312 -1575.44976799386 -0.000005430047 -1575.44977456882 -0.000006574960 -1575.44975866473 0.000015904088 -1575.44977485674 -0.000016192006 -1575.44977540983 -0.000000553096 -1575.44977559248 -0.000000182651 -1575.44977566199 -0.000000069510 -1575.44977566515 -0.000000003160 -1575.44977566537 -0.000000000212 -1575.44977566554 -0.000000000171 -1575.44977566550 0.000000000040 -1575.44977567 15 1.569153212781e+03 -8.201723567287e+03 2.805251893323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189100. IVT= 257750 IEndB= 257750 NGot= 2818572288 MDV= 2044477069 LenX= 2044477069 LenY= 2044398228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.333795 -18.825407 -18.822392 -18.822246 -18.797050 -18.796725 -18.788118 -18.780202 -14.232902 -14.078089 -10.049091 -10.041670 -10.006507 -9.998394 -9.992295 -9.971642 -9.970260 -9.970113 -9.969330 -9.968787 -9.960703 -9.929928 -9.908215 -9.899250 -7.924235 -5.943911 -5.942789 -5.941386 -1.132302 -1.027391 -1.009418 -0.994216 -0.977498 -0.951238 -0.913917 -0.909218 -0.852871 -0.781511 -0.752904 -0.741774 -0.722383 -0.710508 -0.677182 -0.664850 -0.631897 -0.614212 -0.595699 -0.579992 -0.562997 -0.537969 -0.523031 -0.515346 -0.490567 -0.488828 -0.486147 -0.482303 -0.475603 -0.454169 -0.451047 -0.450183 -0.436939 -0.432751 -0.431380 -0.422931 -0.419044 -0.411840 -0.406762 -0.398828 -0.392280 -0.385406 -0.372737 -0.367837 -0.365949 -0.362648 -0.352452 -0.345130 -0.334607 -0.327520 -0.320958 -0.308721 -0.299608 -0.292871 -0.292199 -0.284791 -0.278463 -0.276601 -0.275670 -0.272152 -0.267948 -0.263425 -0.259472 -0.246164 -0.244739 -0.162777 -0.123793 -0.095891 -0.095798 -0.075373 -0.066053 -0.049784 -0.034055 -0.005243 0.032266 0.034167 0.051456 0.063859 0.068237 0.072453 0.083825 0.088059 0.089177 0.097885 0.104926 0.108764 0.113787 0.117770 0.128178 0.133314 0.135068 0.142503 0.148979 0.151585 0.153792 0.157617 0.167206 0.170733 0.174131 0.179681 0.188037 0.189357 0.192212 0.198088 0.212347 0.214577 0.219624 0.234597 0.239394 0.245174 0.252671 0.260585 0.262399 0.268171 0.273371 0.279498 0.280002 0.281375 0.288063 0.290575 0.300222 0.302190 0.307068 0.312793 0.322791 0.331239 0.338056 0.338220 0.351299 0.355374 0.358675 0.363268 0.368014 0.375449 0.380220 0.388326 0.404297 0.411273 0.413982 0.420213 0.431381 0.446336 0.449603 0.459150 0.462619 0.477123 0.480151 0.499163 0.514566 0.518436 0.519677 0.540301 0.550382 0.558477 0.561824 0.569852 0.572714 0.588272 0.601588 0.615536 0.624975 0.641587 0.651485 0.656174 0.662274 0.676928 0.690542 0.697840 0.714666 0.718502 0.722355 0.735609 0.757611 0.773222 0.779394 0.789891 0.803100 0.807490 0.823455 0.838847 0.851626 0.858684 0.865134 0.874849 0.879530 0.882587 0.893028 0.917592 0.925131 0.936432 0.948510 0.964316 0.983196 1.003934 1.006034 1.008384 1.035093 1.036863 1.047445 1.061198 1.076099 1.080787 1.089179 1.106655 1.115817 1.125189 1.149265 1.164507 1.206511 1.226661 1.237430 1.294507 1.333550 1.352526 1.369611 1.414554 1.424422 1.499950 1.528496 1.565150 1.660757 1.671967 1.725352 1.746961 5.034717 5.086277 5.117360 7.361794 22.214325 22.335105 22.415460 22.477779 22.481079 22.518338 22.524068 22.571887 22.582596 22.605037 22.615863 22.640347 22.657836 22.719445 31.319912 31.452049 41.407313 41.424763 41.428965 41.486348 41.511082 41.533709 41.541232 191.603588 121.098311 29.115551 29.116619 29.116760 29.118329 29.118200 29.116813 29.116840 22.046759 22.044809 15.956692 15.956359 15.954897 15.953383 15.957113 15.954396 15.954329 15.954473 15.959544 15.954292 15.956077 15.958163 15.957459 15.956730 18.408198 17.470144 17.476488 17.477726 2.501608 2.476946 2.535655 2.643154 2.819783 2.800597 2.729560 2.126706 1.582543 1.912406 1.641397 1.650545 1.580440 2.042740 1.791096 1.722914 2.159790 1.533849 1.658034 1.717699 1.585750 1.437825 1.723282 2.268384 1.699823 1.437166 1.816739 2.000198 1.701967 1.701810 2.288600 1.361538 1.226576 1.561678 1.497719 2.350774 1.573698 1.741344 1.825542 1.558008 1.489530 1.289464 1.677487 1.388437 1.429771 1.397384 1.396143 1.481287 1.474751 1.300855 1.188687 1.744015 1.542051 1.872394 1.994792 1.793949 2.263543 2.335864 2.183156 2.291750 2.298789 2.258349 2.590577 2.358856 2.323392 2.400534 3.322795 1.983471 1.828408 2.391625 2.322311 2.632939 2.710474 2.807583 2.169745 2.839528 1.950405 1.629425 1.374177 1.453653 1.751690 1.420921 1.324261 1.155686 1.508352 1.380654 1.439932 1.674748 1.899512 2.095101 2.049544 1.446964 1.197420 0.980255 1.216036 1.340413 1.274014 1.321007 1.269743 1.464888 1.639598 1.588406 2.118483 1.894635 1.525330 1.911508 2.014730 1.475506 1.655184 1.344927 1.723358 1.688803 1.540755 1.729720 1.571285 1.586123 1.635589 1.718793 1.651764 1.489629 1.663073 1.418681 1.778480 2.045653 1.591371 1.557265 1.747263 2.202894 2.043444 2.259649 2.272241 1.786078 1.934493 1.952121 2.143012 2.210441 2.174766 2.051274 2.240429 1.996727 2.079477 2.188510 2.081192 2.492118 2.253011 2.149713 1.875554 2.031303 2.142712 2.717402 2.673153 2.440951 2.123100 2.577393 3.065638 2.785105 2.475618 2.130732 2.201127 2.066028 2.358049 2.501522 2.488584 2.510160 2.522608 2.457297 2.491000 2.466776 2.542847 2.445872 2.615913 2.621034 2.670170 2.645385 2.707393 2.705741 2.287963 2.668540 2.539066 2.791239 2.796026 2.837082 2.850571 2.787907 2.812499 2.868693 2.854924 2.805641 2.714936 2.888163 2.865328 3.122653 3.006521 2.973225 3.059233 3.020084 2.969355 2.962925 2.764618 2.818776 2.657509 2.680636 2.637704 2.759818 2.730185 2.927987 2.932855 2.583268 2.697449 2.757281 2.867546 2.859546 3.661398 3.565931 3.131516 3.487148 4.141396 4.193591 4.806448 4.317355 5.105010 4.990747 5.357672 5.376523 13.854966 13.822627 13.872334 29.750148 57.407979 57.413462 57.404271 57.407286 57.407194 57.406979 57.409086 57.395966 57.394956 57.380901 57.387829 57.377873 57.396842 57.384403 80.066830 80.074085 105.855015 105.852039 105.851477 105.849809 105.843992 105.838555 105.839546 495.407640 1.569153212781D+03 PT14607.600S 2017-08-27T01:26:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.163436 -0.117715 -0.228638 -0.500289 -0.511705 -0.204919 -0.187918 -0.186034 -0.486185 0.033480 -0.236290 -0.174114 0.155746 -0.417412 0.257696 -0.676829 -0.189609 -0.177741 -0.186462 -0.281112 -0.355449 -0.350901 0.401981 -0.673317 0.312140 0.295657 0.209895 0.241807 0.225216 0.225634 0.217873 0.307794 0.302974 0.240288 0.226532 0.301398 0.303695 0.218931 0.244480 0.255984 0.00000 -18.79672 -18.78812 -18.78020 -14.23290 -14.07809 -10.04909 -10.04167 -10.00651 -9.99839 -9.99230 -9.97164 -9.97026 -9.97011 -9.96933 -9.96879 -9.96070 -9.92993 -9.90821 -9.89925 -7.92423 -5.94391 -5.94279 -5.94139 -1.13230 -1.02739 -1.00942 -0.99422 -0.97750 -0.95124 -0.91392 -0.90922 -0.85287 -0.78151 -0.75290 -0.74177 -0.72238 -0.71051 -0.67718 -0.66485 -0.63190 -0.61421 -0.59570 -0.57999 -0.56300 -0.53797 -0.52303 -0.51535 -0.49057 -0.48883 -0.48615 -0.48230 -0.47560 -0.45417 -0.45105 -0.45018 -0.43694 -0.43275 -0.43138 -0.42293 -0.41904 -0.41184 -0.40676 -0.39883 -0.39228 -0.38541 -0.37274 -0.36784 -0.36595 -0.36265 -0.35245 -0.34513 -0.33461 -0.32752 -0.32096 -0.30872 -0.29961 -0.29287 -0.29220 -0.28479 -0.27846 -0.27660 -0.27567 -0.27215 -0.26795 -0.26343 -0.25947 -0.24616 -0.24474 -0.16278 -0.12379 -0.09589 -0.09580 -0.07537 -0.06605 -0.04978 -0.03406 -0.00524 0.03227 0.03417 0.05146 0.06386 0.06824 0.07245 0.08383 0.08806 0.08918 0.09788 0.10493 0.10876 0.11379 0.11777 0.12818 0.13331 0.13507 0.14250 0.14898 0.15158 0.15379 0.15762 0.16721 0.17073 0.17413 0.17968 0.18804 0.18936 0.19221 0.19809 0.21235 0.21458 0.21962 0.23460 0.23939 0.24517 0.25267 0.26059 0.26240 0.26817 0.27337 0.27950 0.28000 0.28138 0.28806 0.29058 0.30022 0.30219 0.30707 0.31279 0.32279 0.33124 0.33806 0.33822 0.35130 0.35537 0.35867 0.36327 0.36801 0.37545 0.38022 0.38833 0.40430 0.41127 0.41398 0.42021 0.43138 0.44634 0.44960 0.45915 0.46262 0.47712 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22733 0.97841 1.00451 1.14520 0.59822 1.79755 1.79602 1.79631 0.20948 0.20911 0.20825 0.70298 0.68803 0.70069 0.49406 0.39617 0.30733 1.13254 0.85912 0.98132 0.84584 1.09949 1.17185 1.10234 0.33228 0.32312 0.33381 1.13242 0.85925 0.95342 0.89860 1.13063 1.10393 1.17555 0.33199 0.30443 0.36978 1.13290 0.85882 0.98681 1.01479 1.23511 1.19554 0.82028 0.48034 0.46951 0.27073 1.13287 0.85885 0.98302 1.01239 1.21318 0.91464 1.13053 0.48997 0.33121 0.44678 1.13255 0.85912 0.97953 0.84999 1.15298 1.15904 1.06012 0.35293 0.41000 0.25903 1.13277 0.85881 0.99299 0.93105 1.24365 1.06993 0.96923 0.38493 0.32436 0.28650 1.13277 0.85880 0.99338 0.93107 1.26910 0.94834 1.06484 0.39752 0.25752 0.33715 1.15974 0.83040 0.85286 0.80979 1.03612 0.89694 1.00245 0.37283 0.17228 0.31585 1.15967 0.83046 0.89549 0.64485 1.00072 0.95230 0.95496 0.18829 0.15114 0.19455 1.17440 0.81392 0.73669 0.62251 0.90630 0.81675 0.87734 0.17611 0.04886 0.05000 1.17440 0.81397 0.74312 0.60355 0.81852 0.90251 0.86191 0.07729 0.06607 0.13024 1.17465 0.81396 0.79944 0.24475 0.81233 0.82324 0.81722 0.10566 0.07358 0.12743 1.17428 0.81426 0.72554 0.63564 0.90058 0.91739 0.84513 0.13092 0.17715 0.07175 1.17462 0.81400 0.80802 0.21984 0.85601 0.78174 0.80871 0.08991 0.08936 0.07310 1.17424 0.81438 0.72407 0.69223 0.88721 0.92563 0.89412 0.16643 0.22645 0.17677 1.17449 0.81386 0.75567 0.57335 0.78294 0.89802 0.87469 -0.01356 0.08064 0.11533 1.17438 0.81405 0.75465 0.56465 0.90710 0.88499 0.82438 -0.01510 0.18670 0.13360 1.17439 0.81404 0.75817 0.54992 0.91251 0.85878 0.84178 -0.01392 0.08473 0.18065 1.17446 0.81417 0.75234 0.61079 0.76289 0.84313 0.96348 0.10428 0.07469 0.16469 1.17439 0.81405 0.75753 0.56391 0.91477 0.85831 0.83803 0.09886 0.12856 0.18113 1.17439 0.81404 0.75823 0.56747 0.91056 0.87919 0.82054 0.09229 0.17149 0.15188 1.17443 0.81399 0.77270 0.36215 0.77720 0.90380 0.88136 -0.04803 -0.05678 0.02394 1.17422 0.81441 0.72772 0.67762 0.92595 0.87569 0.91984 0.19872 0.13973 0.20165 0.50681 0.20292 0.51072 0.19711 0.51224 0.27570 0.51018 0.25564 0.50970 0.26257 0.51007 0.27082 0.51066 0.26233 0.50374 0.19776 0.50274 0.19388 0.51028 0.25274 0.51580 0.25865 0.50414 0.19595 0.50376 0.19424 0.50658 0.27627 0.50726 0.23392 0.50769 0.25771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.999290 -0.181714 -0.260009 -0.464838 -0.513437 -0.215301 -0.194225 -0.190490 -0.449267 0.027575 -0.222889 -0.191584 0.207735 -0.392647 0.284692 -0.681536 -0.055444 -0.229396 -0.161061 -0.264931 -0.329532 -0.340091 0.395233 -0.655552 0.290267 0.292168 0.212053 0.234182 0.227729 0.219112 0.227010 0.298492 0.303373 0.236985 0.225555 0.299907 0.302001 0.217152 0.258827 0.234602 0.00000 -1.44125731e+00 2.36205477e-01 -2.08555368e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6633 0.6004 -5.3009 6.4715 -165.0531 -146.7340 -152.2346 2.1829 15.8908 1.1081 -10.3792 7.9399 2.4393 2.1829 15.8908 1.1081 -413.1783 5.2991 -72.3346 -57.8339 66.6977 -35.3155 -5.0298 -22.7749 -41.8009 -3.4484 -11761.4553 -2457.4552 -1742.6696 376.8818 -430.5474 360.4237 -160.8160 -638.5116 -198.2359 -1864.3595 -1926.2346 -659.1561 -67.7955 -191.8161 128.7680 0 -1575.4497757 7.775E-9 4.14E-5 -7.7166957,5.903157,1.8135387,1.622897,11.8144504,0.8238346 C01 [X(C14H16N2O7S1)] -1.4412573 0.2362055 -2.0855537 @ -0.000015877 -0.000082735 -0.000204322 0.000024862 -0.000079129 0.000085226 0.000021975 -0.000055504 -0.000035068 -0.000037273 0.000006320 0.000104344 -0.000004723 0.000047168 0.000020095 -0.000017259 0.000020508 0.000035960 -0.000000893 -0.000005376 0.000023071 0.000003676 0.000018025 -0.000008349 0.000100048 0.000050209 0.000085187 -0.000003211 -0.000014501 -0.000006056 -0.000040535 -0.000043275 0.000086520 -0.000040734 -0.000019014 0.000026519 -0.000041765 0.000126554 -0.000177351 -0.000003549 0.000005299 -0.000036070 0.000048021 0.000001373 -0.000002516 0.000030461 -0.000025032 0.000026840 0.000014264 -0.000048630 -0.000012957 -0.000038824 0.000049129 0.000039257 0.000024687 -0.000004032 0.000032017 -0.000068437 0.000037602 0.000039524 0.000010950 0.000004740 -0.000011238 -0.000010570 0.000011068 -0.000003701 -0.000009369 0.000011251 0.000001032 0.000003950 -0.000065791 -0.000039011 -0.000001592 0.000016726 -0.000027049 0.000025139 -0.000007803 -0.000001979 0.000006567 0.000002343 0.000006217 0.000002216 -0.000005152 -0.000000213 0.000009255 -0.000000422 0.000006520 0.000000393 0.000003476 -0.000000510 -0.000005004 0.000001254 0.000000487 -0.000000440 -0.000023903 -0.000017325 -0.000010557 -0.000006877 -0.000027790 0.000016249 0.000013261 -0.000014627 0.000013175 0.000029718 0.000005375 0.000006333 -0.000013507 -0.000002546 0.000003102 0.000006727 0.000003482 -0.000009773 0.000013385 0.000012515 -0.000006148 0.000023632 -0.000005412 0.000001210 0.000000913 -0.000006098 340.2239999999998 AuxInfo=1/0/N:16,24,14,20,21,22,18,19,23,17,11,12,13,15,9,10,2,6,7,8,4,5,3,1/E:(5,6)(7,8)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:40SO1OO1O1O1O1O1NNCCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s7s8;;s9s11;s2s9s11;s11;s3s6s12;s14;s1;s17;s17;s3;s18;s19;s10s21s22;s20;s11;s12;s14;s14;s16;s16;s16;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000124419 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H16N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2239999999998 0 1 AuxInfo=1/0/N:16,24,14,20,21,22,18,19,23,17,11,12,13,15,9,10,2,6,7,8,4,5,3,1/E:(5,6)(7,8)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:40SO1OO1O1O1O1O1NNCCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s7s8;;s9s11;s2s9s11;s11;s3s6s12;s14;s1;s17;s17;s3;s18;s19;s10s21s22;s20;s11;s12;s14;s14;s16;s16;s16;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13288.inp" -scrdir="/scratch/" chk=000124419-Freq.chk nprocshared=8 mem=21GB #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 000124419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000054 0.118180 0.026998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2251.8686600619 280 652 280 93 93 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 0 340.2239999999998 AuxInfo=1/0/N:16,24,14,20,21,22,18,19,23,17,11,12,13,15,9,10,2,6,7,8,4,5,3,1/E:(5,6)(7,8)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:40SO1OO1O1O1O1O1NNCCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s7s8;;s9s11;s2s9s11;s11;s3s6s12;s14;s1;s17;s17;s3;s18;s19;s10s21s22;s20;s11;s12;s14;s14;s16;s16;s16;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608613 0.000000 4.432230 5.715658 0.000000 1.615043 3.859533 5.374391 0.000000 1.626954 4.993418 3.774831 2.841080 0.000000 3.870451 4.621757 2.341437 4.136825 3.944003 0.000000 6.818751 7.614157 10.095405 7.661847 7.239189 10.375370 0.000000 6.824765 6.827245 10.539474 7.298826 7.713180 10.338052 2.281538 0.000000 1.877103 2.438624 3.609389 2.869302 2.768219 3.026164 7.481873 7.373182 0.000000 6.125340 6.626047 9.689180 6.808823 6.807047 9.703260 1.289446 1.288767 6.759374 0.000000 3.975491 2.613812 3.613551 4.756437 4.624250 3.147798 8.794519 8.595241 2.102301 8.086447 0.000000 3.046785 3.421296 2.379809 4.112352 3.244958 2.466112 8.424910 8.545701 1.500876 7.844278 1.586405 0.000000 3.042014 1.238894 4.489437 3.629595 4.167241 3.604912 7.801674 7.364188 1.417201 6.953990 1.565082 2.184788 0.000000 5.127025 3.367767 4.439241 6.087954 5.673028 4.524098 8.807943 8.688912 3.300665 8.195531 1.534986 2.666416 2.638770 0.000000 3.585013 4.501415 1.386087 4.332820 3.425472 1.250469 9.662147 9.824645 2.546592 9.096321 2.631832 1.524135 3.317502 3.818417 0.000000 6.199613 4.835047 4.272528 7.211832 6.437366 4.810939 10.008006 10.080945 4.404662 9.509491 2.554789 3.314492 3.992786 1.544636 4.041002 0.000000 1.896869 3.794966 5.877166 2.855079 2.862969 5.602895 4.961577 4.962370 2.911049 4.228693 4.791535 4.163069 3.632636 5.540201 5.136845 6.801337 0.000000 2.830272 4.941466 6.164015 4.026131 3.072769 6.385250 4.176028 4.807874 3.789229 3.784799 5.540737 4.724494 4.638406 6.065297 5.713140 7.185534 1.404095 0.000000 2.843046 3.453019 6.917558 3.210112 4.141825 6.310628 4.809925 4.178995 3.537301 3.787014 5.173018 4.942553 3.763857 5.857507 5.997746 7.278745 1.404754 2.486950 0.000000 5.438827 6.957598 1.502031 6.134614 4.618097 2.796792 11.374096 11.852605 4.877507 10.984596 4.919400 3.783927 5.768585 5.804269 2.456526 5.471052 7.051310 7.341545 8.117282 0.000000 4.145898 5.668093 7.461191 5.177723 4.475533 7.718552 2.766331 3.649456 4.964125 2.495236 6.537018 5.911230 5.578106 6.844053 7.022378 8.016254 2.408379 1.410286 2.858489 8.685664 0.000000 4.153723 4.430473 8.092081 4.573308 5.265254 7.655717 3.650800 2.769115 4.772749 2.496702 6.226096 6.084266 4.873722 6.657454 7.253687 8.096426 2.407062 2.855485 1.410437 9.348120 2.482262 0.000000 4.633899 5.423653 8.298834 5.366592 5.366774 8.242296 2.382626 2.382727 5.336791 1.491472 6.807597 6.470045 5.645711 7.086739 7.667133 8.412536 2.737221 2.426072 2.428184 9.568701 1.412133 1.412573 0.000000 5.233973 7.466994 2.485096 5.804168 4.158307 3.365048 11.225965 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3.900381 4.686762 5.629041 4.557704 4.973366 6.171346 5.381141 7.104750 2.173610 1.094715 3.464812 6.706542 2.195519 3.949477 3.435598 6.395964 6.548619 4.166153 5.486903 6.896134 7.680749 7.914033 6.703882 0.000000 2.958377 2.905612 6.985254 2.855452 4.487375 6.020178 5.790771 4.857037 3.465776 4.682108 4.976447 4.947486 3.444644 5.801551 5.904075 7.261802 2.182259 3.470087 1.094362 8.129217 3.952550 2.188838 3.433103 8.109104 5.575916 5.406193 5.537531 5.891475 7.936984 7.734836 7.460347 4.352856 0.000000 5.799170 6.934529 2.126336 6.267967 5.227034 2.479220 12.028520 12.328113 5.102458 11.542473 4.919982 4.051100 5.806400 5.891971 2.585932 5.535429 7.508826 7.972220 8.448482 1.104291 9.330949 9.739021 10.101684 2.192915 4.562258 4.407243 6.432695 6.735454 6.520268 5.308461 4.865566 7.442600 8.319211 0.000000 6.305633 7.723242 2.057884 7.133098 5.381953 3.781635 11.862603 12.477192 5.657350 11.561116 5.493186 4.416858 6.504225 6.139717 3.278079 5.558704 7.795021 7.947493 8.906135 1.101277 9.239252 10.072833 10.191597 2.201221 5.422496 4.313690 6.462289 7.130219 6.374196 5.567088 4.627459 7.241497 8.989800 1.811446 0.000000 5.022456 6.654834 7.971938 6.135729 5.078121 8.482131 2.417318 3.967751 5.819643 2.688411 7.312820 6.607396 6.490501 7.499775 7.695530 8.561559 3.417425 2.192411 3.950621 9.170653 1.092753 3.459132 2.171665 8.940302 8.336871 6.147061 6.596316 8.006845 8.892587 9.492434 8.332534 2.564915 5.044863 9.904060 9.630441 0.000000 5.032894 4.732408 8.981023 5.229217 6.263353 8.379562 3.971821 2.423249 5.529733 2.692074 6.817647 6.873145 5.404827 7.194998 8.059155 8.687369 3.415207 3.947544 2.190205 10.244083 3.459557 1.092613 2.172865 10.221917 7.591030 7.037477 6.635315 7.158830 9.111107 9.338533 8.945495 5.041793 2.551193 10.566229 10.992513 4.340042 0.000000 6.252271 8.480580 3.440132 6.691800 5.164968 4.176934 12.256036 12.845161 6.283302 11.923665 6.803197 5.523234 7.364540 7.831590 4.180596 7.615935 7.939822 8.151547 9.083129 2.165435 9.524500 10.331137 10.496792 1.105649 6.691396 5.644762 8.116066 8.778366 8.551421 7.610012 6.783803 7.404808 9.117977 2.554875 2.541710 9.947439 11.266193 0.000000 4.564925 6.923369 2.791640 4.905725 3.652994 2.898015 10.876565 11.285876 4.748174 10.434354 5.591246 4.277950 5.879613 6.804395 3.014850 6.917428 6.333955 6.710148 7.407522 2.183405 8.113453 8.697608 8.974606 1.102416 5.546627 4.589352 7.060701 7.692816 7.929836 6.979440 6.226496 6.094162 7.386319 2.520099 3.114212 8.658110 9.597555 1.789561 0.000000 5.128278 7.663472 2.714463 5.909870 3.801581 4.036064 10.633179 11.386799 5.285765 10.393546 6.064326 4.581941 6.521514 6.987918 3.589324 6.916601 6.606067 6.616904 7.862242 2.183117 7.945775 9.006798 9.013120 1.102963 6.242246 4.457001 7.051193 8.008340 7.792916 7.163910 6.025905 5.783584 8.072553 3.108722 2.554483 8.284087 10.002524 1.791808 1.791289 0.000000 C14H16N2O7S 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 0 340.2239999999998 AuxInfo=1/0/N:16,24,14,20,21,22,18,19,23,17,11,12,13,15,9,10,2,6,7,8,4,5,3,1/E:(5,6)(7,8)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:40SO1OO1O1O1O1O1NNCCC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s1;s7s8;;s9s11;s2s9s11;s11;s3s6s12;s14;s1;s17;s17;s3;s18;s19;s10s21s22;s20;s11;s12;s14;s14;s16;s16;s16;s18;s19;s20;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3645788 0.1098214 0.0995886 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83172 LenC2= 13331 LenP2D= 40609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1574.44134160327 -1572.91961778224 1.521723821036 -1571.86119153857 1.058426243670 -1572.31001670201 -0.448825163447 -1575.11131555569 -2.801298853681 -1575.16389376259 -0.052578206894 -1575.40337352208 -0.239479759489 -1575.39858870984 0.004784812234 -1575.34293051651 0.055658193328 -1575.44491007891 -0.101979562393 -1575.44931291339 -0.004402834480 -1575.44979377775 -0.000480864363 -1575.44985745491 -0.000063677162 -1575.44986225302 -0.000004798109 -1575.44978564236 0.000076610659 -1575.44978370468 0.000001937679 -1575.44978640563 -0.000002700942 -1575.44978621078 0.000000194843 -1575.44978658215 -0.000000371371 -1575.44978660412 -0.000000021967 -1575.44978660731 -0.000000003191 -1575.44978660844 -0.000000001125 -1575.44978660861 -0.000000000172 -1575.44978660861 0.000000000002 -1575.44978661 24 1.569153037215e+03 -8.201723102726e+03 2.805251618841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189560. IVT= 258210 IEndB= 258210 NGot= 2818572288 MDV= 2044476609 LenX= 2044476609 LenY= 2044397768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943349. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.94D+02 9.78D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 5.49D+02 3.20D+00. 120 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.31D+00 1.27D-01. 120 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.36D-03 4.02D-03. 99 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.76D-07 5.33D-05. 21 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.67D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.14D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.745 -12.559 195.478 -0.381 18.085 191.535 453.546 -60.647 390.151 -17.464 99.865 524.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3125.300S 2017-08-27T01:33:46.000+02:00 -88.33381 -18.82541 -18.82239 -18.82225 -18.79708 -18.79673 -18.78810 -18.78019 -14.23290 -14.07808 -10.04909 -10.04165 -10.00651 -9.99841 -9.99229 -9.97166 -9.97027 -9.97012 -9.96933 -9.96879 -9.96069 -9.92993 -9.90822 -9.89924 -7.92425 -5.94392 -5.94280 -5.94140 -1.13231 -1.02739 -1.00942 -0.99421 -0.97750 -0.95124 -0.91392 -0.90921 -0.85288 -0.78152 -0.75290 -0.74178 -0.72238 -0.71051 -0.67718 -0.66485 -0.63190 -0.61422 -0.59570 -0.57999 -0.56300 -0.53797 -0.52303 -0.51535 -0.49057 -0.48882 -0.48615 -0.48231 -0.47560 -0.45416 -0.45105 -0.45019 -0.43695 -0.43275 -0.43138 -0.42294 -0.41904 -0.41184 -0.40676 -0.39883 -0.39228 -0.38541 -0.37273 -0.36783 -0.36595 -0.36265 -0.35245 -0.34513 -0.33460 -0.32752 -0.32096 -0.30872 -0.29961 -0.29288 -0.29220 -0.28479 -0.27848 -0.27661 -0.27567 -0.27215 -0.26795 -0.26342 -0.25948 -0.24615 -0.24473 -0.16278 -0.12379 -0.09590 -0.09580 -0.07538 -0.06604 -0.04980 -0.03407 -0.00526 0.03226 0.03416 0.05145 0.06388 0.06823 0.07248 0.08383 0.08808 0.08919 0.09789 0.10493 0.10878 0.11379 0.11776 0.12818 0.13330 0.13506 0.14251 0.14898 0.15161 0.15380 0.15764 0.16721 0.17073 0.17414 0.17968 0.18802 0.18936 0.19221 0.19808 0.21234 0.21458 0.21962 0.23457 0.23939 0.24515 0.25267 0.26059 0.26241 0.26819 0.27338 0.27946 0.28001 0.28139 0.28809 0.29059 0.30024 0.30215 0.30709 0.31280 0.32276 0.33124 0.33804 0.33822 0.35128 0.35538 0.35869 0.36327 0.36801 0.37544 0.38022 0.38833 0.40429 0.41120 0.41398 0.42023 0.43138 0.44633 0.44959 0.45911 0.46259 0.47714 0.48019 0.49914 0.51458 0.51845 0.51968 0.54031 0.55039 0.55849 0.56182 0.56983 0.57271 0.58830 0.60158 0.61561 0.62492 0.64163 0.65150 0.65615 0.66224 0.67691 0.69056 0.69786 0.71464 0.71850 0.72239 0.73560 0.75758 0.77321 0.77936 0.78987 0.80310 0.80749 0.82346 0.83884 0.85163 0.85869 0.86514 0.87484 0.87952 0.88258 0.89303 0.91761 0.92513 0.93642 0.94852 0.96432 0.98320 1.00393 1.00604 1.00838 1.03509 1.03685 1.04746 1.06119 1.07610 1.08081 1.08920 1.10666 1.11582 1.12520 1.14925 1.16450 1.20651 1.22666 1.23742 1.29452 1.33356 1.35255 1.36961 1.41456 1.42442 1.49994 1.52849 1.56512 1.66079 1.67197 1.72534 1.74694 5.03472 5.08627 5.11733 7.36178 22.21432 22.33511 22.41547 22.47778 22.48108 22.51833 22.52407 22.57188 22.58260 22.60504 22.61587 22.64035 22.65783 22.71944 31.31991 31.45206 41.40731 41.42475 41.42895 41.48635 41.51110 41.53371 41.54124 191.60357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.998960 -0.181821 -0.259968 -0.464764 -0.513383 -0.215325 -0.194214 -0.190488 -0.449321 0.027600 -0.222777 -0.191171 0.207916 -0.392706 0.284465 -0.681546 -0.055314 -0.229479 -0.161181 -0.264855 -0.329492 -0.340122 0.395213 -0.655395 0.290137 0.292130 0.212057 0.234181 0.227727 0.219119 0.227014 0.298527 0.303438 0.236945 0.225532 0.299921 0.302000 0.217108 0.258770 0.234564 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 S O O O O O O O N N C C C C C C C C C C C C C C 0.998960 -0.181821 -0.259968 -0.464764 -0.513383 -0.215325 -0.194214 -0.190488 -0.449321 0.027600 0.067361 0.100959 0.207916 0.053532 0.284465 -0.007686 -0.055314 0.069047 0.142257 0.197622 -0.029571 -0.038122 0.395213 0.055046 0.00000 1.74554302e+00 6.67228115e-01 -1.72899574e+00 2.89745082e+02 -1.25593854e+01 1.95477926e+02 -3.80524470e-01 1.80851000e+01 1.91535169e+02 -5.6635 -4.7882 -0.0008 -0.0004 0.0015 4.1180 13.8830 14.8958 19.7760 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 13.3631 14.4784 19.5217 25.4882 42.8455 49.1640 62.3982 64.9342 73.6207 89.9471 99.1444 111.4995 119.4066 127.2486 154.3933 180.5166 197.0335 199.5433 219.7564 234.2169 239.7163 260.4700 275.7759 293.2497 309.9927 336.5397 358.6685 370.4331 385.5099 407.4611 413.1986 443.5585 481.1621 503.6035 506.6435 540.4662 611.4828 646.8309 660.0808 666.4693 679.4980 687.1976 734.1924 742.2712 774.1198 781.9545 801.4796 814.4418 820.1739 846.4040 860.6017 871.8217 886.6768 920.9053 960.8069 980.1226 986.9003 991.9026 1001.0612 1003.0811 1043.4834 1047.7508 1054.6144 1068.4269 1085.6346 1095.8782 1106.3541 1109.3597 1117.7191 1147.6137 1158.6352 1174.3619 1181.0350 1207.6104 1216.9461 1242.3506 1274.6584 1286.4992 1291.2796 1324.7052 1341.3717 1357.3557 1371.8300 1391.1136 1396.0445 1396.5668 1423.4608 1452.7660 1458.5021 1462.4367 1468.2960 1478.6075 1482.1605 1483.5097 1579.5074 1606.2798 1645.0156 1731.9600 2981.4862 2990.8042 2998.2995 3031.1589 3032.7248 3047.8288 3078.7445 3084.8489 3086.7978 3094.4069 3098.9524 3124.2902 3159.5231 3165.3646 3188.3765 3191.4099 5.3828 5.9632 5.0313 5.6779 3.5657 6.2866 6.0829 6.4836 4.2700 5.3615 4.1148 6.2161 7.1576 3.8442 2.6237 2.8321 9.1431 2.0001 2.3432 2.8699 3.8972 4.1175 5.3796 4.9312 3.7978 5.5658 4.4371 6.6302 7.4491 3.1287 7.0501 3.5377 6.4914 6.2156 6.5384 4.7625 7.1004 7.2728 4.7629 5.9490 8.6805 3.9902 4.2861 6.6087 1.3683 9.7670 1.6562 14.3559 2.1980 1.2890 3.2132 1.5020 2.2518 4.1899 14.7489 2.6842 1.4730 4.3886 1.3737 2.7652 2.3445 3.4604 2.3642 2.5253 4.0350 2.1627 1.6369 1.5469 2.1386 2.8153 1.7238 1.2508 1.4318 1.6283 7.9470 1.3960 1.1222 1.2509 1.2694 1.4780 1.5392 1.4421 6.4041 5.7716 1.2212 1.2040 6.6343 2.1169 1.0835 1.0511 1.0682 1.0438 1.0536 1.0590 6.1283 8.3898 9.2972 12.7857 1.0359 1.0614 1.0364 1.0599 1.0888 1.0967 1.1003 1.0994 1.0885 1.0977 1.1034 1.1056 1.0910 1.0913 1.0951 1.0961 0.0006 0.0007 0.0011 0.0022 0.0039 0.0090 0.0140 0.0161 0.0136 0.0256 0.0238 0.0455 0.0601 0.0367 0.0368 0.0544 0.2091 0.0469 0.0667 0.0928 0.1319 0.1646 0.2411 0.2498 0.2150 0.3714 0.3363 0.5360 0.6523 0.3060 0.7092 0.4101 0.8855 0.9288 0.9888 0.8196 1.5642 1.7928 1.2227 1.5569 2.3614 1.1102 1.3612 2.1453 0.4831 3.5186 0.6268 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