Gaussian 09 GINC-KIMIK2160 CBGUSER 000008574 EM64L-G09RevD.01 17-Apr-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 348.24599999999975 0 1 AuxInfo=1/0/N:25,21,23,19,20,14,15,12,13,22,11,10,16,18,17,24,8,9,5,4,6,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1/rA:39SO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s8;s10;s10;s11s12;s11s13;;s4s8s16;s16;s16;s18;s19;s5s9;s20s21;s6s7s18;s22;s12;s13;s14;s15;s8;s9;s19;s20;s21;s23;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25042.inp" -scrdir="/scratch/" chk=000008574.chk nprocshared=12 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 000008574 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 32 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 25 25 25 2 3 9 10 17 22 24 39 24 11 17 30 22 31 12 13 14 15 14 26 15 27 28 29 17 18 19 20 24 21 32 23 33 23 34 25 35 36 37 38 1.4571 1.4566 1.7146 1.7458 1.2402 1.2259 1.3602 0.981 1.2338 1.4166 1.4006 1.0183 1.431 1.0282 1.395 1.3949 1.3844 1.3845 1.3949 1.0865 1.3949 1.0863 1.0796 1.0864 1.4571 1.3949 1.395 1.395 1.4572 1.3949 1.0871 1.3949 1.0869 1.3948 1.0861 1.5019 1.0861 1.0933 1.0934 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 24 11 11 17 1 1 22 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 17 17 18 4 4 8 16 16 20 16 16 21 18 18 23 19 19 23 5 5 9 20 20 21 6 6 7 22 22 22 36 36 37 1 1 1 1 1 1 6 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 25 25 25 3 9 10 9 10 10 39 17 30 30 22 31 31 12 13 13 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 18 19 19 8 16 16 20 24 24 21 32 32 23 33 33 23 34 34 9 25 25 21 35 35 7 18 18 36 37 38 37 38 38 119.5657 108.7904 108.9332 108.7112 107.6445 101.7277 111.8543 128.3996 114.9072 116.6928 124.8473 116.6975 118.3241 119.9975 120.0076 119.9949 119.2307 119.2556 121.5136 120.0025 121.1176 118.8787 119.9986 121.3571 118.6438 119.2438 125.2003 115.5558 119.2466 121.3171 119.4363 121.3015 118.7059 119.9926 125.2574 118.9583 115.7734 119.9971 121.3018 118.7011 120.0046 120.7045 119.2908 120.0087 121.8216 118.1644 120.0044 120.0036 119.9919 124.0543 122.569 113.3765 119.9925 120.0321 119.9752 122.3129 112.3727 125.3144 109.7209 109.726 109.7227 108.9513 109.7835 108.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 9 9 39 39 17 17 30 30 11 11 30 30 1 1 31 31 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 18 18 19 19 17 17 19 19 17 17 18 18 16 16 24 24 16 16 20 20 16 16 32 32 18 18 33 33 19 19 34 34 5 5 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 24 24 11 11 11 11 17 17 17 17 22 22 22 22 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 25 22 31 22 31 22 31 12 13 12 13 12 13 7 18 14 15 14 15 4 16 4 16 5 25 5 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 4 8 4 8 20 24 20 24 21 32 21 32 23 33 23 33 6 7 6 7 23 34 23 34 21 35 21 35 20 35 20 35 36 37 38 36 37 38 162.1223 -13.6316 30.3999 -145.354 -83.0008 101.2453 24.7759 -155.2439 155.8095 -24.2102 -89.9956 89.9847 -0.0207 -179.9659 -0.0079 -179.9888 -179.7728 0.2463 0.007 -178.7784 179.7682 0.9829 2.6236 -177.2105 178.3141 -1.52 179.9946 0.3885 0.0144 -179.5918 -179.9936 -0.2366 -0.0133 179.7437 -179.9814 -0.1074 -0.0009 179.8731 179.9824 0.0603 0.0019 -179.9202 -0.0072 -179.8931 179.6077 -0.2782 0.0052 179.9288 -179.7583 0.1652 91.1622 -89.9714 -88.8633 90.0031 179.963 -0.0029 -0.0112 -179.9771 -179.9716 0.0361 0.0032 -179.989 0.0199 179.1635 179.9867 -0.8697 149.9121 -30.0311 -30.0542 150.0025 -0.004 -179.9523 179.9883 0.04 -0.0208 179.7932 -179.1954 0.6186 0.0128 -179.8013 179.9611 0.147 -119.0444 0.628 120.2603 60.7925 -179.5351 -59.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 13021 LenP2D= 40011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00330 0.00510 0.00821 0.00991 0.01232 0.01462 0.01611 0.01633 0.01764 0.01863 0.01988 0.02034 0.02089 0.02129 0.02144 0.02155 0.02157 0.02160 0.02163 0.02165 0.02187 0.02206 0.02218 0.02235 0.02252 0.02261 0.02281 0.03795 0.04390 0.06617 0.07036 0.07632 0.07911 0.09860 0.10844 0.13636 0.14373 0.15017 0.15604 0.15958 0.15969 0.15982 0.15998 0.16005 0.16006 0.16024 0.16088 0.16164 0.16394 0.16772 0.18388 0.20519 0.21122 0.21995 0.22067 0.22738 0.23113 0.23652 0.23818 0.24226 0.24324 0.24820 0.24874 0.25207 0.25278 0.26368 0.27095 0.28148 0.30257 0.32037 0.32517 0.34431 0.34451 0.34524 0.35134 0.35169 0.35226 0.35242 0.35269 0.35292 0.35413 0.35763 0.36631 0.38829 0.39002 0.40146 0.41487 0.42020 0.42668 0.42823 0.42996 0.43404 0.45743 0.45920 0.46407 0.46484 0.46493 0.46695 0.47281 0.47797 0.49455 0.51326 0.53319 0.61883 0.66038 0.87583 0.90341 0.92809 0.93986 1.94269 RFO step: Lambda=-2.08337931D-07. 1 2 3 0.00208392 0.00000415 0.00000000 0.00000109 0.00000035 0.00000035 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 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 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 3.07399 3.05293 3.54666 3.54185 2.40756 2.38685 2.62855 1.88085 2.39296 2.67388 2.61335 1.96992 2.62816 1.94060 2.65247 2.65605 2.69267 2.69769 2.66372 2.06867 2.65388 2.06468 2.06047 2.07022 2.90848 2.73033 2.68744 2.69772 2.81643 2.65896 2.06676 2.65424 2.06409 2.66738 2.06922 2.88963 2.06836 2.08782 2.08239 2.08368 2.11691 1.74634 1.90572 1.91021 1.92594 1.83133 1.90014 2.22827 2.02137 2.03164 2.15714 1.94381 2.16543 2.04811 2.07280 2.16145 2.16355 2.02583 2.09377 2.06749 2.10229 2.11324 2.04805 2.10813 2.12683 2.08684 2.08308 2.11327 2.10876 2.08888 2.08551 2.29568 1.94142 2.04435 2.14462 2.06535 2.07257 2.08147 2.19767 2.00387 2.14401 2.03381 2.10510 2.12863 2.06097 2.09356 2.08943 2.08946 2.10426 2.13744 2.14871 1.99704 2.07802 2.09516 2.10999 2.07341 1.97663 2.23268 1.89583 1.89513 1.98207 1.88258 1.89741 1.90838 -3.08385 0.24690 0.95723 -1.99520 -1.10941 2.22134 0.16385 -2.93573 2.53213 -0.56745 -1.69508 1.48853 0.01138 -3.09991 0.03550 -3.11424 3.10796 -0.04179 -0.01323 -3.11549 -3.08533 0.09559 0.14643 -2.99554 3.07503 -0.06694 -3.10109 0.02112 -0.00385 3.11836 3.09835 -0.06287 0.00170 3.12366 3.13364 -0.00707 0.00050 -3.14021 -3.13649 0.01462 -0.00270 -3.13477 0.00263 -3.13987 -3.11945 0.02123 0.00162 3.13372 -3.12012 0.01198 2.78163 -0.39750 -0.29350 2.81056 -3.05672 0.10569 0.01526 -3.10552 3.09666 -0.02015 0.01096 -3.10585 -0.03008 3.11869 3.09295 -0.04147 -2.82148 0.35378 0.34012 -2.76782 -0.02336 3.12779 3.09247 -0.03957 0.01794 -3.12754 -3.13097 0.00674 0.00861 -3.12907 3.14056 0.00289 -1.30592 0.73703 2.86390 1.83605 -2.40418 -0.27732 -0.00003 -0.00016 0.00001 0.00005 -0.00001 0.00005 0.00007 0.00001 -0.00012 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00003 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-0.00006 -0.00007 -0.00014 -0.00014 -0.00006 -0.00006 0.00113 0.00101 0.00101 0.00120 0.00109 0.00109 3.07392 3.05268 3.54671 3.54194 2.40757 2.38693 2.62863 1.88086 2.39283 2.67396 2.61335 1.96975 2.62805 1.94061 2.65253 2.65607 2.69270 2.69768 2.66368 2.06867 2.65388 2.06470 2.06047 2.07023 2.90846 2.73046 2.68739 2.69776 2.81669 2.65897 2.06678 2.65426 2.06408 2.66734 2.06921 2.88964 2.06836 2.08780 2.08243 2.08369 2.11692 1.74636 1.90540 1.91000 1.92635 1.83139 1.90012 2.22832 2.02102 2.03200 2.15752 1.94373 2.16529 2.04781 2.07315 2.16140 2.16361 2.02578 2.09378 2.06751 2.10217 2.11335 2.04809 2.10810 2.12683 2.08684 2.08298 2.11336 2.10875 2.08894 2.08546 2.29578 1.94131 2.04438 2.14450 2.06547 2.07258 2.08127 2.19794 2.00380 2.14414 2.03361 2.10516 2.12879 2.06098 2.09340 2.08932 2.08947 2.10436 2.13756 2.14858 1.99704 2.07802 2.09507 2.11009 2.07343 1.97655 2.23274 1.89579 1.89507 1.98216 1.88254 1.89747 1.90837 -3.08377 0.24615 0.95740 -1.99587 -1.10965 2.22027 0.16128 -2.93836 2.52965 -0.56999 -1.69758 1.48597 0.01127 -3.10013 0.03445 -3.11487 3.10791 -0.04142 -0.01366 -3.11661 -3.08674 0.09349 0.14610 -2.99594 3.07566 -0.06638 -3.10123 0.02114 -0.00391 3.11846 3.09843 -0.06272 0.00171 3.12375 3.13425 -0.00609 0.00068 -3.13966 -3.13712 0.01404 -0.00293 -3.13496 0.00259 -3.14027 -3.11964 0.02067 0.00176 3.13380 -3.12006 0.01198 2.78378 -0.39469 -0.29164 2.81308 -3.05718 0.10515 0.01509 -3.10576 3.09679 -0.02003 0.01085 -3.10597 -0.02979 3.11892 3.09330 -0.04117 -2.82233 0.35281 0.33919 -2.76885 -0.02309 3.12797 3.09275 -0.03938 0.01781 -3.12767 -3.13103 0.00667 0.00846 -3.12921 3.14050 0.00283 -1.30480 0.73804 2.86491 1.83725 -2.40309 -0.27623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000029 0.009664 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.220411e-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 1 1 1 1 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 25 25 25 2 3 9 10 17 22 24 39 24 11 17 30 22 31 12 13 14 15 14 26 15 27 28 29 17 18 19 20 24 21 32 23 33 23 34 25 35 36 37 38 1.6267 1.6155 1.8768 1.8743 1.274 1.2631 1.391 0.9953 1.2663 1.415 1.3829 1.0424 1.3908 1.0269 1.4036 1.4055 1.4249 1.4276 1.4096 1.0947 1.4044 1.0926 1.0904 1.0955 1.5391 1.4448 1.4221 1.4276 1.4904 1.4071 1.0937 1.4046 1.0923 1.4115 1.095 1.5291 1.0945 1.1048 1.102 1.1026 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 9 24 11 11 17 1 1 22 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 17 17 18 4 4 8 16 16 20 16 16 21 18 18 23 19 19 23 5 5 9 20 20 21 6 6 7 22 22 22 36 36 37 1 1 1 1 1 1 6 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 25 25 25 3 9 10 9 10 10 39 17 30 30 22 31 31 12 13 13 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 18 19 19 8 16 16 20 24 24 21 32 32 23 33 33 23 34 34 9 25 25 21 35 35 7 18 18 36 37 38 37 38 38 121.2899 100.058 109.1896 109.447 110.3483 104.9275 108.8703 127.6705 115.816 116.4046 123.5952 111.3723 124.0699 117.3481 118.7627 123.8418 123.9625 116.0715 119.9643 118.4585 120.4524 121.0796 117.3449 120.7867 121.8585 119.567 119.3515 121.0814 120.8231 119.6839 119.4907 131.533 111.2352 117.1326 122.8774 118.3359 118.7496 119.2596 125.9172 114.8135 122.8426 116.5289 120.6131 121.9614 118.085 119.9523 119.7155 119.7171 120.5651 122.4664 123.1119 114.4217 119.0618 120.0441 120.8937 118.7976 113.2525 127.923 108.6231 108.5828 113.5642 107.8641 108.7135 109.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 3 3 10 10 2 2 3 3 9 9 39 39 17 17 30 30 11 11 30 30 1 1 31 31 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 18 18 19 19 17 17 19 19 17 17 18 18 16 16 24 24 16 16 20 20 16 16 32 32 18 18 33 33 19 19 34 34 5 5 5 9 9 1 1 1 1 1 1 1 1 1 1 1 1 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 24 24 11 11 11 11 17 17 17 17 22 22 22 22 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 22 31 22 31 22 31 12 13 12 13 12 13 7 18 14 15 14 15 4 16 4 16 5 25 5 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 4 8 4 8 20 24 20 24 21 32 21 32 23 33 23 33 6 7 6 7 23 34 23 34 21 35 21 35 20 35 20 35 36 37 38 36 37 -176.6913 14.1466 54.8453 -114.3168 -63.5643 127.2736 9.3877 -168.2049 145.0802 -32.5124 -97.1211 85.2864 0.6522 -177.6119 2.0342 -178.4329 178.0728 -2.3943 -0.7581 -178.5044 -176.7766 5.4771 8.3896 -171.6319 176.1861 -3.8354 -177.6796 1.2099 -0.2206 178.6689 177.5226 -3.602 0.0972 178.9726 179.5442 -0.4048 0.0285 -179.9205 -179.7074 0.8379 -0.1546 -179.6092 0.1508 -179.9011 -178.7315 1.2167 0.0929 179.5486 -178.7696 0.6861 159.3755 -22.7748 -16.8163 161.0333 -175.137 6.0553 0.8743 -177.9335 177.4254 -1.1546 0.6279 -177.9521 -1.7234 178.688 177.2128 -2.3758 -161.6588 20.2698 19.4872 -158.5842 -1.3383 179.209 177.1855 -2.2672 1.0277 -179.1949 -179.3912 0.3862 0.493 -179.2824 179.941 0.1656 -74.8239 42.2289 164.0891 105.1977 -137.7495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.24599999999975 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-9.3948 -24.7715 -31.1391 8.8721 -404.3006 -84.3924 9.8655 -99.9946 -147.3008 -60.3933 -46.1605 -3.6595 0.0294 13.3192 -14396.0778 -1713.3251 -877.2092 -944.3494 -758.7863 -93.7996 49.3713 -0.5351 10.4810 -2691.9388 -2905.1166 -530.4736 269.6530 17.7262 -41.6466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.24599999999975 AuxInfo=1/0/N:25,21,23,19,20,14,15,12,13,22,11,10,16,18,17,24,8,9,5,4,6,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1/rA:39SO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s8;s10;s10;s11s12;s11s13;;s4s8s16;s16;s16;s18;s19;s5s9;s20s21;s6s7s18;s22;s12;s13;s14;s15;s8;s9;s19;s20;s21;s23;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626684 0.000000 1.615543 2.825926 0.000000 6.987136 7.192271 8.017312 0.000000 3.152527 4.598923 3.345899 7.852586 0.000000 9.981442 11.005950 10.397261 5.831909 9.060137 0.000000 7.791382 8.845698 8.156351 4.567588 7.132977 2.288077 0.000000 6.067104 6.778830 6.772901 2.334200 6.350570 4.543225 2.645057 0.000000 1.876810 2.689776 2.855057 7.748679 2.327122 10.368659 8.341945 6.839132 0.000000 1.874267 2.857142 2.868563 5.245891 3.361147 8.203839 6.021920 4.193866 2.974484 0.000000 4.654880 5.393400 5.426952 2.939691 5.187957 5.726222 3.638174 1.414955 5.484575 2.781549 0.000000 2.810726 3.075820 4.054303 4.218645 4.540442 8.126392 6.052154 3.772444 3.797223 1.403629 2.449370 0.000000 2.832587 4.135577 3.217385 5.345129 3.106151 7.238341 5.018598 3.715214 3.693905 1.405521 2.462657 2.478509 0.000000 4.129429 4.473188 5.210928 2.858413 5.337293 6.964956 4.992201 2.507012 5.012563 2.417168 1.424901 1.409578 2.858967 0.000000 4.131356 5.245102 4.579507 4.343982 4.179349 5.908837 3.673429 2.411534 4.924540 2.400237 1.427556 2.833473 1.404374 2.469856 0.000000 8.505092 9.045479 9.259052 2.419375 8.762004 3.765172 3.144028 2.515715 9.235683 6.639876 3.876127 5.985558 6.229792 4.587746 4.899313 0.000000 7.046995 7.524601 7.897145 1.274028 7.537130 4.657174 3.314294 1.382926 7.804250 5.199705 2.511221 4.461819 4.959257 3.057619 3.739834 1.539100 0.000000 9.233700 9.966659 9.849431 3.783995 9.063309 2.406845 2.478838 3.197108 9.866915 7.363064 4.602297 6.927425 6.708004 5.585991 5.311698 1.444828 2.721260 0.000000 9.420926 9.765424 10.253650 2.690457 9.960855 4.828482 4.531004 3.696207 10.216687 7.597132 4.931792 6.755822 7.362747 5.353735 6.098394 1.422132 2.444759 2.446246 0.000000 10.654683 11.358022 11.257945 4.860582 10.454576 2.674395 3.648410 4.602339 11.286147 8.782895 6.014082 8.308288 8.126187 6.944067 6.726431 2.478254 3.967752 1.427570 2.791282 0.000000 10.803073 11.170130 11.594198 4.080495 11.227932 4.969546 5.254620 4.957379 11.582071 8.967516 6.261657 8.157908 8.659338 6.753765 7.349828 2.484498 3.790295 2.846065 1.407062 2.427188 0.000000 2.888807 4.024888 3.430701 8.130159 1.263067 9.948937 8.029997 6.937554 1.390765 3.541948 5.689887 4.535113 3.769857 5.528687 4.912896 9.326919 8.004095 9.769014 10.431823 11.171402 11.743884 0.000000 11.371521 11.910509 12.060205 4.996609 11.455776 4.068708 4.899796 5.331461 12.076488 9.503017 6.727001 8.856399 9.002035 7.453422 7.626132 2.878317 4.397698 2.476601 2.437454 1.404563 1.411515 12.085728 0.000000 8.840663 9.787544 9.309130 4.565542 8.250964 1.390970 1.266301 3.193977 9.364774 7.020372 4.437011 6.862299 6.136111 5.661419 4.757443 2.614417 3.342389 1.490390 3.862527 2.458661 4.329188 9.085804 3.780338 0.000000 4.249936 5.104043 4.796416 9.221457 2.458394 10.875394 9.121721 8.144302 2.455806 4.974426 6.967270 5.809182 5.227401 6.764052 6.265538 10.426787 9.139124 10.827088 11.521543 12.197004 12.808158 1.529125 13.122841 10.117861 0.000000 2.910347 2.570832 4.322899 4.685109 5.097616 9.092814 7.074159 4.683829 3.843141 2.173946 3.450931 1.094695 3.459788 2.185957 3.927661 6.708987 5.171052 7.762672 7.320342 9.106305 8.726401 4.831832 9.541567 7.817142 5.982637 0.000000 2.952928 4.480637 2.849495 6.386899 2.570747 7.652316 5.466032 4.598248 3.648799 2.177441 3.463611 3.459945 1.092583 3.951122 2.187643 7.083342 5.907931 7.409912 8.280626 8.806717 9.533196 3.469562 9.772873 6.665102 4.926664 4.347398 0.000000 4.992753 5.060019 6.163337 2.147605 6.327318 7.143536 5.376995 2.758874 5.827010 3.417044 2.177685 2.182360 3.949155 1.090356 3.453269 4.288090 2.777712 5.477414 4.798870 6.740164 6.202144 6.420126 7.059446 5.828369 7.564518 2.537674 5.041398 0.000000 4.997068 6.232647 5.207257 4.848914 4.537827 5.204831 2.966559 2.611568 5.691856 3.399024 2.187924 3.928944 2.164991 3.459942 1.095515 4.862563 3.991270 4.977561 6.173948 6.343076 7.303947 5.464180 7.381433 4.171547 6.761787 5.023176 2.520522 4.353952 0.000000 6.542994 7.436289 7.065987 3.233179 6.442098 3.719948 1.646029 1.042437 7.261993 4.699933 2.091278 4.540507 3.923300 3.405284 2.520311 2.622167 2.069142 2.803133 3.976903 4.209081 5.059034 7.187816 5.157960 2.401889 8.384728 5.529291 4.621759 3.782140 2.257869 0.000000 2.445757 2.633697 3.494713 8.244917 3.264866 11.215686 9.217368 7.572018 1.026921 3.710251 6.215757 4.285573 4.612651 5.559768 5.805367 9.900839 8.433691 10.613150 10.800906 12.023399 12.179895 2.142188 12.748524 10.193246 2.655125 4.073042 4.645760 6.251200 6.631484 8.076362 0.000000 9.111139 9.281595 10.035194 2.224271 9.953368 5.811572 5.244171 3.853386 9.957998 7.356468 4.875651 6.363968 7.322273 5.006185 6.173622 2.146624 2.509978 3.424650 1.093680 3.884250 2.177905 10.310222 3.433505 4.748732 11.404679 6.789249 8.311068 4.280682 6.433416 4.383917 10.462839 0.000000 11.278769 12.090042 11.798336 5.848189 10.824486 2.235333 3.825530 5.316543 11.844817 9.422267 6.701662 9.068633 8.643633 7.743937 7.244398 3.458025 4.871572 2.167757 3.883412 1.092268 3.420414 11.616896 2.167439 2.597013 12.604545 9.922534 9.225389 7.635998 6.719878 4.754564 12.624701 4.976129 0.000000 11.522981 11.768045 12.360350 4.661025 12.125616 6.028696 6.336424 5.855630 12.340565 9.723119 7.091082 8.816999 9.518668 7.433249 8.251137 3.465371 4.609991 3.940898 2.169405 3.425933 1.094982 12.581585 2.182492 5.423808 13.641694 9.288478 10.430783 6.769370 8.276882 6.052822 12.886084 2.507106 4.335117 0.000000 12.462434 13.002242 13.133007 6.050737 12.498697 4.661496 5.802186 6.415658 13.159782 10.593277 7.815546 9.949735 10.069982 8.546006 8.686605 3.972808 5.490641 3.463234 3.435837 2.170293 2.185603 13.145925 1.094529 4.628080 14.164281 10.626493 10.818538 8.134612 8.396813 6.198529 13.833973 4.348897 2.497911 2.530319 0.000000 4.739986 5.634717 4.961072 10.183146 2.872331 11.609239 9.837727 8.987332 3.071075 5.680638 7.794720 6.644893 5.846800 7.651220 6.964217 11.322921 10.049502 11.671903 12.454282 13.044752 13.737721 2.153571 14.014516 10.887094 1.104827 6.824635 5.370784 8.502269 7.384856 9.165942 3.230776 12.360949 13.411705 14.592231 15.053268 0.000000 4.979529 5.920556 5.561087 9.151865 2.679565 10.364958 8.771661 8.020489 3.268214 5.358347 6.970885 6.138113 5.428333 6.906296 6.279369 10.189726 8.995653 10.484688 11.321757 11.812500 12.553812 2.150926 12.782372 9.715726 1.101956 6.421298 5.148601 7.684788 6.665168 8.185861 3.571658 11.282152 12.157584 13.416978 13.794851 1.783787 0.000000 4.452168 4.960491 5.227196 9.365468 3.357456 11.493201 9.749506 8.546179 2.576800 5.289720 7.344421 5.921393 5.790222 6.939575 6.821091 10.769512 9.428799 11.279378 11.774293 12.645851 13.082051 2.214077 13.489069 10.687154 1.102638 5.901848 5.644528 7.630022 7.435531 8.899566 2.349013 11.569282 13.117523 13.858043 14.537291 1.793921 1.798610 0.000000 9.858563 10.997782 10.166056 6.431517 8.682017 0.995302 2.328964 4.857609 10.175675 8.156497 5.882856 8.246380 7.078146 7.196742 5.826656 4.534331 5.220766 3.261123 5.701244 3.651531 5.930252 9.644379 5.050778 1.954725 10.539939 9.258952 7.357219 7.512507 5.000647 3.934033 11.063063 6.642155 3.158994 6.998786 5.625404 11.207327 9.998929 11.230343 0.000000 0.4665794 0.0760964 0.0697447 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= 272 273 273 273 273 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 85644 LenC2= 12730 LenP2D= 39032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1574.42614984333 -1573.82251561818 0.603634225157 -1574.91212100043 -1.089605382254 -1575.06647760530 -0.154356604866 -1575.24467515671 -0.178197551412 -1575.26808995755 -0.023414800843 -1575.27153594038 -0.003445982827 -1575.27203471524 -0.000498774866 -1575.27211558056 -0.000080865312 -1575.27212060116 -0.000005020607 -1575.27198928797 0.000131313197 -1575.27198640272 0.000002885246 -1575.27199035490 -0.000003952182 -1575.27199028590 0.000000069005 -1575.27199040929 -0.000000123391 -1575.27199041499 -0.000000005698 -1575.27199041528 -0.000000000292 -1575.27199041534 -0.000000000061 -1575.27199041531 0.000000000032 -1575.27199042 19 1.571378796023e+03 -8.200937747552e+03 2.802777852234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854291333. IVT= 269164 IEndB= 269164 NGot= 2818572288 MDV= 1976100764 LenX= 1976100764 LenY= 1976018527 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52099173e+00 -1.82689780e+00 4.96673432e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 8 8 7 7 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 -0.066144576 -0.069479468 0.008189575 0.034856182 0.088589703 -0.138222551 0.068336398 0.036902562 0.143880630 0.011233471 0.012769669 -0.030776123 -0.010531788 0.008355271 0.039198663 -0.017676363 -0.018492369 0.020032195 0.025416494 -0.003399231 -0.020919257 -0.000742766 -0.000523359 0.005944706 0.020492031 -0.055748672 -0.014125356 -0.043639258 -0.004370200 0.002640478 -0.040698942 -0.001398323 -0.007380251 0.003029040 -0.000087396 -0.005801572 0.003920020 -0.003690517 0.014363585 0.022277057 0.007692419 -0.027513075 0.012372059 -0.002072858 0.014220076 -0.006526780 0.003245794 0.013060282 0.020463000 -0.003219885 0.006724827 -0.008984423 -0.007388437 0.005048193 -0.000133796 0.010539194 0.002127692 -0.016923223 -0.002876833 0.004687663 -0.005740358 0.009811391 0.003192670 0.003713664 0.004560420 -0.030338448 -0.010340956 -0.001943347 0.002663968 0.002161441 0.006421881 -0.002747318 0.001440067 -0.003171230 -0.005257884 0.004169641 0.002878696 -0.004141820 0.006835525 0.000327827 0.002480750 -0.012300025 -0.001110243 0.000462133 -0.002834033 -0.001308706 0.005380414 -0.004584383 -0.000972402 0.003332127 -0.000307854 0.002272559 0.002663639 0.004309487 0.003793493 -0.000793220 0.002672037 -0.006066014 -0.000851820 -0.002704981 0.005241232 0.002020255 -0.005731724 -0.000755739 0.001859857 0.005866863 -0.001770610 -0.005941659 0.000192095 -0.001484262 0.003535839 -0.002764240 -0.004297135 -0.007013295 0.005553897 -0.007774875 -0.005886570 0.143880630 0.026474467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1575.36582264585 -1575.36595848623 -0.000135840386 -1575.36594265271 0.000015833522 -1575.36595992191 -0.000017269198 -1575.36609433564 -0.000134413728 -1575.36609140322 0.000002932415 -1575.36609490177 -0.000003498544 -1575.36609471505 0.000000186718 -1575.36609496906 -0.000000254013 -1575.36609498141 -0.000000012345 -1575.36609498175 -0.000000000345 -1575.36609498185 -0.000000000098 -1575.36609498183 0.000000000020 -1575.36609498 13 1.568903943543e+03 -8.077546013973e+03 2.743016248246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854291333. IVT= 269164 IEndB= 269164 NGot= 2818572288 MDV= 1976100764 LenX= 1976100764 LenY= 1976018527 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.313870 -18.847688 -18.808831 -18.772783 -18.769688 -18.753232 -18.748881 -14.048517 -14.047243 -10.082503 -10.027814 -10.023637 -9.975595 -9.971397 -9.965297 -9.960388 -9.945487 -9.943656 -9.942551 -9.934915 -9.934745 -9.933425 -9.928210 -9.920451 -9.915323 -7.904054 -5.923660 -5.922770 -5.921138 -1.060129 -0.987718 -0.976041 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0.250223 0.253667 0.255933 0.259022 0.265428 0.271424 0.275670 0.288663 0.294626 0.301492 0.306216 0.309551 0.317263 0.325853 0.329370 0.332111 0.333636 0.340943 0.342965 0.345985 0.355922 0.357731 0.365714 0.371875 0.373836 0.377263 0.378463 0.383990 0.392349 0.399644 0.402184 0.406091 0.414195 0.418546 0.425154 0.439997 0.443171 0.449992 0.454768 0.460934 0.472675 0.482207 0.493369 0.502165 0.510179 0.520307 0.527389 0.533958 0.545106 0.561738 0.569734 0.577778 0.589076 0.591573 0.595380 0.600480 0.601571 0.608081 0.620805 0.632028 0.639147 0.646492 0.670845 0.678432 0.688031 0.698232 0.719285 0.723412 0.737762 0.743938 0.753418 0.766783 0.775802 0.781219 0.794727 0.814063 0.816179 0.827997 0.835297 0.851311 0.871881 0.875386 0.892904 0.896540 0.910021 0.919988 0.937080 0.949009 0.950864 0.968967 0.975027 0.990387 0.996114 1.015558 1.017724 1.026970 1.047574 1.054344 1.057433 1.084019 1.090100 1.099776 1.117534 1.139584 1.152916 1.161044 1.208128 1.230476 1.252618 1.269598 1.286821 1.312108 1.363799 1.424539 1.430191 1.455178 1.486359 1.559216 1.607674 1.667889 1.696983 1.734397 5.051563 5.080054 5.130562 7.376469 22.233951 22.299882 22.363692 22.447917 22.514531 22.535434 22.542685 22.556647 22.576468 22.592004 22.609860 22.642087 22.662555 22.703766 22.742039 22.761325 31.435083 31.528693 41.424287 41.428022 41.448100 41.513220 41.537345 41.554441 191.617295 121.098436 29.115889 29.116311 29.118311 29.118640 29.117170 29.117427 22.045226 22.042831 15.956804 15.956825 15.959569 15.956967 15.954536 15.954820 15.953080 15.954012 15.955115 15.955269 15.953646 15.954254 15.954287 15.954154 15.954160 15.955457 18.408571 17.471082 17.476963 17.477539 2.498039 2.535116 2.779828 2.489544 2.581391 2.851262 2.110438 2.217284 1.529273 1.607579 1.654399 1.748623 1.834355 1.633948 1.601597 2.014292 1.952788 1.891276 1.473157 1.636489 1.717523 1.789233 1.604259 1.364259 1.456121 1.701914 1.672176 2.044905 1.992928 1.403200 1.553785 1.795803 1.613118 1.649246 1.304670 1.319468 1.434264 1.315041 1.513305 2.127857 1.541197 1.887437 1.813478 1.581883 1.516635 1.982585 1.578146 1.257816 1.598926 1.463920 1.449392 2.382409 1.484042 2.382580 1.726337 1.890959 1.411741 1.950790 2.037369 1.602944 2.145694 2.276923 2.399194 2.017001 2.051474 1.879471 2.658670 2.305103 2.116568 1.439362 2.251895 2.016592 2.270735 2.256252 2.667792 1.628012 2.843415 1.403515 1.779413 1.802934 1.750496 1.631054 1.854155 1.415533 1.316723 1.301180 1.767426 1.909156 1.776147 1.415459 1.292424 1.439827 1.500462 1.222903 1.376827 1.602645 1.798559 1.368897 1.217556 1.571835 1.305829 1.215071 1.756718 1.467514 1.344511 1.537885 1.409063 1.475346 1.564969 1.513887 1.321705 1.816160 1.463760 1.632485 1.735759 1.627894 1.705732 1.479599 1.916329 1.627735 1.871860 1.849861 1.657812 1.570217 1.954834 1.763891 1.756238 1.816115 1.802025 2.443856 2.020732 1.957810 1.806933 2.113861 2.240011 1.750253 2.175039 1.830630 2.024389 2.206257 2.225170 2.144924 1.993211 2.321667 2.277981 2.632927 2.746786 1.765734 2.288106 2.419616 2.269440 2.063896 2.188078 2.587853 2.163664 2.413308 2.226698 2.309454 2.295114 3.197960 2.330885 2.706315 3.365899 2.352521 2.170923 2.339784 2.487010 2.280863 2.438065 2.355519 2.483713 2.546630 2.682424 2.536572 2.485234 2.560805 2.531748 2.780582 2.637940 2.736515 2.675526 2.649165 2.659016 2.792413 2.641238 2.771869 2.817566 2.753706 2.845047 2.945612 2.656846 2.879534 2.952391 2.926635 2.802684 2.922703 2.918820 3.063950 2.936757 2.868426 3.017552 2.794513 2.997765 2.828441 2.652056 2.972319 2.855963 2.920050 2.945953 2.759071 2.791506 2.948738 2.726412 2.785221 2.793435 3.554744 2.947768 2.807161 3.022701 4.610041 3.607166 3.214476 3.396843 4.674115 4.731000 5.128746 5.134477 5.161436 13.847361 13.837384 13.872622 29.748626 57.411933 57.408630 57.407960 57.402802 57.403169 57.409221 57.405773 57.407089 57.400217 57.385223 57.393537 57.395075 57.395675 57.398030 57.381556 57.383986 80.074374 80.071841 105.854133 105.854137 105.852945 105.842214 105.846164 105.843132 495.400608 1.568903943543D+03 PT23883.300S 2017-04-17T06:55:02.000+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 S O O O O O O N N 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 1.151758 -0.545928 -0.510654 -0.199242 -0.197936 -0.412528 -0.216975 -0.460363 -0.701538 -0.163553 0.550027 -0.265954 -0.172517 -0.308149 -0.446862 0.184911 0.113258 0.113497 -0.376853 -0.325898 -0.221514 0.334542 -0.226238 0.068757 -0.769379 0.277903 0.297631 0.325540 0.244342 0.317183 0.363947 0.264325 0.274468 0.246617 0.246120 0.245957 0.270824 0.241135 0.389343 0.00000 -18.75323 -18.74888 -14.04852 -14.04724 -10.08250 -10.02781 -10.02364 -9.97559 -9.97140 -9.96530 -9.96039 -9.94549 -9.94366 -9.94255 -9.93492 -9.93475 -9.93342 -9.92821 -9.92045 -9.91532 -7.90405 -5.92366 -5.92277 -5.92114 -1.06013 -0.98772 -0.97604 -0.96764 -0.95883 -0.88896 -0.87561 -0.83727 -0.81949 -0.80185 -0.73747 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22735 0.97810 1.00479 1.14649 0.58357 1.79831 1.79567 1.79613 0.20904 0.20950 0.20828 0.71604 0.68012 0.69837 0.49542 0.41282 0.29661 1.13286 0.85889 0.97999 1.01347 1.21991 0.96577 1.07857 0.49777 0.36382 0.43269 1.13289 0.85885 0.98424 1.01693 1.20615 1.19822 0.85189 0.46698 0.47540 0.29229 1.13251 0.85919 0.97065 0.86955 1.30877 1.03187 1.03889 0.44632 0.31910 0.30050 1.13252 0.85919 0.97374 0.86360 1.04295 1.28522 1.04941 0.32293 0.44598 0.28439 1.13235 0.85939 0.95346 0.89151 1.20417 1.02734 1.21916 0.42453 0.25674 0.45242 1.13247 0.85922 0.96423 0.88115 1.04864 1.26833 1.07862 0.22093 0.46229 0.39325 1.15914 0.83100 0.82374 0.77211 0.96544 1.08727 1.07180 0.12137 0.35340 0.28665 1.15945 0.83087 0.83267 0.79909 1.08987 0.92232 1.01257 0.44349 0.15971 0.36979 1.17443 0.81389 0.74989 0.58715 0.75347 0.90904 0.91655 -0.04909 0.15856 0.08829 1.17442 0.81408 0.76908 0.31813 0.82177 0.86115 0.87976 -0.10233 0.01293 -0.02756 1.17439 0.81400 0.75383 0.56825 0.92320 0.84076 0.84968 -0.02119 0.19099 0.15583 1.17439 0.81402 0.75988 0.53111 0.93030 0.83019 0.85165 -0.03750 0.13061 0.15927 1.17435 0.81405 0.75302 0.55819 0.91993 0.83971 0.86337 0.02974 0.18357 0.18504 1.17434 0.81405 0.74836 0.58022 0.91659 0.84978 0.86029 0.10738 0.21073 0.19106 1.17441 0.81378 0.75092 0.54072 0.89756 0.86724 0.80771 -0.03375 -0.05167 0.12467 1.17450 0.81394 0.78359 0.29288 0.89079 0.79436 0.80569 0.08744 0.12505 0.10528 1.17432 0.81390 0.74805 0.48953 0.91458 0.86333 0.83118 -0.10827 -0.01258 0.14327 1.17440 0.81397 0.75714 0.56805 0.92575 0.89494 0.78579 0.00225 0.18810 0.19862 1.17441 0.81398 0.75759 0.56282 0.90765 0.90892 0.78712 0.03034 0.14464 0.21687 1.17443 0.81409 0.75972 0.54061 0.93226 0.88749 0.77871 0.03530 0.11327 0.18956 1.17463 0.81424 0.80230 0.21132 0.78786 0.84422 0.82501 0.10047 0.02546 0.07230 1.17441 0.81412 0.75742 0.53312 0.94948 0.87319 0.78463 0.14695 0.02651 0.16407 1.17464 0.81379 0.80484 0.26577 0.82890 0.83406 0.76900 0.09222 0.09982 0.16340 1.17420 0.81435 0.72911 0.70779 0.92047 0.90836 0.90531 0.20744 0.19913 0.17615 0.50618 0.20605 0.50379 0.19417 0.50285 0.17517 0.51242 0.23036 0.46638 0.15231 0.48079 0.16790 0.50627 0.20049 0.51105 0.20747 0.51410 0.24072 0.51406 0.24065 0.50214 0.23834 0.50336 0.23590 0.50877 0.26919 0.46826 0.13366 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 S O O O O O O N N 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 1.002351 -0.543737 -0.483841 -0.277354 -0.259937 -0.421072 -0.309131 -0.471921 -0.619831 -0.102177 0.478574 -0.249740 -0.143929 -0.320960 -0.452804 0.108422 0.126476 0.142684 -0.309007 -0.304327 -0.225444 0.342205 -0.223915 0.153553 -0.742321 0.287763 0.302038 0.321977 0.257220 0.381306 0.351318 0.293232 0.281476 0.245179 0.245294 0.259515 0.260744 0.222040 0.398081 0.00000 -2.95789406e+00 -1.70225343e+00 -6.51953892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5182 -4.3267 -1.6571 8.8312 -124.7777 -150.7287 -153.5760 -14.4271 -29.3200 -2.2917 18.2498 -7.7012 -10.5486 -14.4271 -29.3200 -2.2917 -362.7729 -60.1526 -81.7629 -107.1561 -116.1011 -156.0936 -49.4939 -26.1832 -18.8154 51.8542 -14131.9884 -1896.8380 -944.9202 -890.1721 -638.7107 101.9519 143.0477 81.6375 168.0106 -3010.4714 -2922.6230 -440.0679 37.1863 -53.7418 60.6182 0 -1575.366095 7.061E-9 4.177E-5 13.5682699,-5.7256808,-7.8425891,-10.726182,-21.7987352,-1.7038089 C01 [X(C16H14N2O6S1)] -2.9578941 -1.7022534 -0.6519539 @ 0.000100837 0.000049978 0.000128322 -0.000018373 -0.000024135 0.000009494 -0.000038021 0.000019527 -0.000156545 -0.000001714 -0.000006634 0.000006099 -0.000030910 -0.000025394 0.000027050 -0.000062272 -0.000046504 -0.000006117 -0.000106625 0.000046971 -0.000056607 -0.000066102 -0.000096631 -0.000002091 0.000019934 -0.000051450 0.000074423 -0.000042369 -0.000018699 0.000012312 0.000037681 -0.000006310 0.000024075 -0.000018472 0.000024151 -0.000003848 -0.000003468 -0.000012341 -0.000035243 0.000034895 -0.000002151 -0.000025226 -0.000022541 0.000006544 0.000001123 0.000014688 -0.000023195 -0.000064037 -0.000062853 0.000064309 0.000053623 -0.000039429 0.000038769 -0.000008073 -0.000000730 -0.000014785 -0.000001161 0.000024397 0.000001327 0.000012498 -0.000015449 0.000001218 -0.000001165 0.000019547 0.000056139 -0.000057286 0.000000497 0.000014559 -0.000011543 0.000233522 0.000001692 0.000072951 0.000011926 -0.000008875 -0.000002470 0.000007042 -0.000005407 0.000000783 0.000000456 0.000005500 0.000005937 -0.000009605 0.000004037 0.000012561 0.000003660 0.000004216 0.000005914 0.000035632 0.000017627 -0.000011851 -0.000014353 -0.000003248 -0.000016723 0.000007874 -0.000003718 -0.000000279 -0.000009017 0.000003281 -0.000000243 0.000002981 -0.000006720 -0.000006435 0.000000273 -0.000009744 0.000009075 0.000004789 0.000011372 -0.000001234 -0.000002792 -0.000001315 0.000010507 -0.000003169 0.000001417 -0.000004706 0.000007637 -0.000005379 0.000006139 348.24599999999975 AuxInfo=1/0/N:25,21,23,19,20,14,15,12,13,22,11,10,16,18,17,24,8,9,5,4,6,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1/rA:39SO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s8;s10;s10;s11s12;s11s13;;s4s8s16;s16;s16;s18;s19;s5s9;s20s21;s6s7s18;s22;s12;s13;s14;s15;s8;s9;s19;s20;s21;s23;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000008574 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H14N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.24599999999975 0 1 AuxInfo=1/0/N:25,21,23,19,20,14,15,12,13,22,11,10,16,18,17,24,8,9,5,4,6,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1/rA:39SO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s8;s10;s10;s11s12;s11s13;;s4s8s16;s16;s16;s18;s19;s5s9;s20s21;s6s7s18;s22;s12;s13;s14;s15;s8;s9;s19;s20;s21;s23;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29480.inp" -scrdir="/scratch/" chk=000008574-Freq.chk nprocshared=12 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 000008574 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 32 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000245 0.000055 0.083733 0.027570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.860241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.2597861265 286 668 286 94 94 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 39 39 39 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 0 348.24599999999975 AuxInfo=1/0/N:25,21,23,19,20,14,15,12,13,22,11,10,16,18,17,24,8,9,5,4,6,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1/rA:39SO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s8;s10;s10;s11s12;s11s13;;s4s8s16;s16;s16;s18;s19;s5s9;s20s21;s6s7s18;s22;s12;s13;s14;s15;s8;s9;s19;s20;s21;s23;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626684 0.000000 1.615542 2.825926 0.000000 6.987136 7.192271 8.017311 0.000000 3.152527 4.598923 3.345899 7.852586 0.000000 9.981441 11.005949 10.397260 5.831909 9.060137 0.000000 7.791382 8.845698 8.156350 4.567588 7.132977 2.288076 0.000000 6.067103 6.778830 6.772900 2.334200 6.350569 4.543224 2.645057 0.000000 1.876810 2.689776 2.855057 7.748679 2.327122 10.368659 8.341945 6.839131 0.000000 1.874268 2.857143 2.868563 5.245891 3.361147 8.203838 6.021919 4.193865 2.974484 0.000000 4.654879 5.393399 5.426952 2.939692 5.187957 5.726222 3.638175 1.414955 5.484575 2.781548 0.000000 2.810726 3.075819 4.054303 4.218646 4.540442 8.126391 6.052154 3.772444 3.797224 1.403629 2.449370 0.000000 2.832588 4.135578 3.217385 5.345129 3.106151 7.238340 5.018598 3.715213 3.693906 1.405521 2.462656 2.478510 0.000000 4.129429 4.473188 5.210928 2.858414 5.337293 6.964955 4.992201 2.507012 5.012563 2.417167 1.424901 1.409577 2.858967 0.000000 4.131355 5.245102 4.579506 4.343982 4.179349 5.908836 3.673429 2.411534 4.924540 2.400236 1.427556 2.833474 1.404373 2.469857 0.000000 8.505092 9.045479 9.259052 2.419375 8.762004 3.765171 3.144028 2.515716 9.235684 6.639876 3.876128 5.985559 6.229792 4.587747 4.899314 0.000000 7.046995 7.524601 7.897145 1.274028 7.537130 4.657173 3.314294 1.382927 7.804250 5.199705 2.511221 4.461819 4.959257 3.057619 3.739835 1.539100 0.000000 9.233700 9.966659 9.849431 3.783995 9.063309 2.406845 2.478838 3.197108 9.866914 7.363064 4.602297 6.927425 6.708003 5.585991 5.311698 1.444828 2.721260 0.000000 9.420925 9.765424 10.253649 2.690456 9.960855 4.828481 4.531004 3.696208 10.216687 7.597131 4.931792 6.755822 7.362746 5.353735 6.098394 1.422132 2.444759 2.446246 0.000000 10.654682 11.358021 11.257944 4.860582 10.454575 2.674395 3.648410 4.602339 11.286146 8.782894 6.014082 8.308288 8.126186 6.944066 6.726430 2.478253 3.967751 1.427570 2.791282 0.000000 10.803073 11.170130 11.594198 4.080495 11.227932 4.969545 5.254620 4.957380 11.582072 8.967516 6.261657 8.157909 8.659338 6.753766 7.349828 2.484498 3.790295 2.846065 1.407062 2.427187 0.000000 2.888807 4.024888 3.430700 8.130160 1.263067 9.948937 8.029997 6.937554 1.390765 3.541948 5.689887 4.535113 3.769858 5.528688 4.912897 9.326920 8.004096 9.769014 10.431824 11.171402 11.743884 0.000000 11.371521 11.910509 12.060204 4.996609 11.455776 4.068707 4.899795 5.331461 12.076488 9.503016 6.727001 8.856399 9.002034 7.453422 7.626131 2.878316 4.397698 2.476601 2.437454 1.404562 1.411515 12.085728 0.000000 8.840662 9.787543 9.309129 4.565541 8.250963 1.390970 1.266301 3.193977 9.364773 7.020371 4.437011 6.862299 6.136110 5.661419 4.757443 2.614417 3.342389 1.490390 3.862527 2.458661 4.329188 9.085804 3.780337 0.000000 4.249936 5.104043 4.796415 9.221457 2.458393 10.875393 9.121721 8.144302 2.455806 4.974426 6.967270 5.809182 5.227401 6.764052 6.265538 10.426787 9.139124 10.827088 11.521543 12.197004 12.808158 1.529125 13.122840 10.117860 0.000000 2.910348 2.570832 4.322899 4.685108 5.097616 9.092813 7.074159 4.683829 3.843141 2.173946 3.450930 1.094695 3.459788 2.185956 3.927661 6.708987 5.171051 7.762672 7.320341 9.106304 8.726401 4.831832 9.541566 7.817141 5.982637 0.000000 2.952928 4.480637 2.849495 6.386899 2.570747 7.652315 5.466032 4.598247 3.648799 2.177441 3.463611 3.459945 1.092582 3.951121 2.187642 7.083342 5.907930 7.409911 8.280626 8.806716 9.533195 3.469563 9.772872 6.665101 4.926664 4.347398 0.000000 4.992753 5.060020 6.163337 2.147604 6.327318 7.143535 5.376995 2.758873 5.827010 3.417043 2.177685 2.182361 3.949155 1.090356 3.453269 4.288090 2.777711 5.477414 4.798870 6.740163 6.202144 6.420126 7.059445 5.828369 7.564518 2.537674 5.041397 0.000000 4.997068 6.232647 5.207257 4.848913 4.537827 5.204830 2.966558 2.611567 5.691856 3.399024 2.187924 3.928944 2.164991 3.459942 1.095515 4.862563 3.991270 4.977561 6.173948 6.343076 7.303947 5.464181 7.381432 4.171546 6.761787 5.023176 2.520522 4.353952 0.000000 6.542994 7.436289 7.065987 3.233179 6.442098 3.719947 1.646029 1.042437 7.261993 4.699933 2.091279 4.540508 3.923300 3.405285 2.520312 2.622167 2.069142 2.803133 3.976903 4.209080 5.059034 7.187816 5.157959 2.401888 8.384728 5.529291 4.621759 3.782140 2.257869 0.000000 2.445757 2.633697 3.494712 8.244918 3.264865 11.215685 9.217368 7.572018 1.026921 3.710251 6.215757 4.285573 4.612651 5.559768 5.805367 9.900840 8.433691 10.613150 10.800906 12.023398 12.179895 2.142187 12.748524 10.193246 2.655125 4.073042 4.645760 6.251200 6.631484 8.076362 0.000000 9.111139 9.281594 10.035193 2.224271 9.953368 5.811572 5.244171 3.853386 9.957998 7.356468 4.875651 6.363968 7.322272 5.006185 6.173622 2.146623 2.509978 3.424650 1.093680 3.884250 2.177905 10.310222 3.433505 4.748732 11.404679 6.789248 8.311067 4.280681 6.433415 4.383917 10.462839 0.000000 11.278769 12.090042 11.798336 5.848188 10.824486 2.235333 3.825530 5.316543 11.844816 9.422266 6.701662 9.068633 8.643633 7.743937 7.244398 3.458025 4.871572 2.167757 3.883412 1.092268 3.420414 11.616897 2.167439 2.597013 12.604544 9.922533 9.225388 7.635997 6.719878 4.754564 12.624701 4.976129 0.000000 11.522981 11.768045 12.360350 4.661024 12.125616 6.028696 6.336424 5.855631 12.340565 9.723118 7.091082 8.816999 9.518667 7.433249 8.251137 3.465371 4.609991 3.940898 2.169405 3.425933 1.094982 12.581585 2.182492 5.423808 13.641694 9.288477 10.430783 6.769370 8.276881 6.052822 12.886084 2.507107 4.335117 0.000000 12.462434 13.002243 13.133007 6.050738 12.498697 4.661496 5.802186 6.415658 13.159782 10.593277 7.815547 9.949735 10.069982 8.546007 8.686605 3.972808 5.490641 3.463234 3.435838 2.170293 2.185604 13.145926 1.094530 4.628080 14.164281 10.626493 10.818538 8.134612 8.396813 6.198529 13.833973 4.348897 2.497911 2.530320 0.000000 4.739986 5.634717 4.961071 10.183146 2.872331 11.609239 9.837727 8.987332 3.071075 5.680639 7.794720 6.644893 5.846801 7.651220 6.964218 11.322921 10.049502 11.671903 12.454282 13.044752 13.737722 2.153571 14.014516 10.887094 1.104827 6.824635 5.370784 8.502270 7.384857 9.165943 3.230775 12.360949 13.411705 14.592231 15.053269 0.000000 4.979530 5.920556 5.561087 9.151865 2.679565 10.364957 8.771661 8.020489 3.268214 5.358347 6.970885 6.138113 5.428333 6.906296 6.279369 10.189726 8.995653 10.484688 11.321757 11.812499 12.553812 2.150926 12.782372 9.715726 1.101956 6.421298 5.148601 7.684788 6.665168 8.185861 3.571658 11.282152 12.157584 13.416978 13.794851 1.783787 0.000000 4.452169 4.960492 5.227196 9.365468 3.357456 11.493200 9.749506 8.546179 2.576800 5.289721 7.344421 5.921393 5.790222 6.939575 6.821091 10.769512 9.428799 11.279377 11.774293 12.645851 13.082051 2.214077 13.489068 10.687154 1.102638 5.901849 5.644528 7.630023 7.435531 8.899566 2.349013 11.569282 13.117523 13.858043 14.537291 1.793921 1.798609 0.000000 9.858563 10.997781 10.166055 6.431517 8.682016 0.995302 2.328963 4.857609 10.175675 8.156497 5.882856 8.246380 7.078145 7.196742 5.826656 4.534331 5.220765 3.261122 5.701244 3.651531 5.930252 9.644379 5.050777 1.954725 10.539939 9.258951 7.357218 7.512506 5.000647 3.934033 11.063063 6.642155 3.158994 6.998785 5.625404 11.207327 9.998929 11.230342 0.000000 C16H14N2O6S 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 0 348.24599999999975 AuxInfo=1/0/N:25,21,23,19,20,14,15,12,13,22,11,10,16,18,17,24,8,9,5,4,6,7,2,3,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1/rA:39SO1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s8;s10;s10;s11s12;s11s13;;s4s8s16;s16;s16;s18;s19;s5s9;s20s21;s6s7s18;s22;s12;s13;s14;s15;s8;s9;s19;s20;s21;s23;s25;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4665794 0.0760964 0.0697447 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= 16653 NPrTT= 85644 LenC2= 12730 LenP2D= 39032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1574.49186010198 -1574.53438908136 -0.042528979382 -1574.26448215082 0.269906930538 -1571.66723483041 2.597247320414 -1571.66733893049 -0.000104100077 -1568.88907638570 2.778262544789 -1569.16320561245 -0.274129226755 -1532.93617070578 36.227034906670 -1572.10892802777 -39.172757321988 -1569.94174119526 2.167186832508 -1574.84476561525 -4.903024419985 -1573.85569021915 0.989075396092 -1572.63828122776 1.217408991396 -1575.10289602593 -2.464614798167 -1575.28572372920 -0.182827703276 -1575.35634087701 -0.070617147814 -1575.36392602085 -0.007585143839 -1575.36559455654 -0.001668535687 -1575.36596787815 -0.000373321613 -1575.36603396004 -0.000066081886 -1575.36607572028 -0.000041760241 -1575.36609947933 -0.000023759045 -1575.36611199059 -0.000012511268 -1575.36611648373 -0.000004493137 -1575.36611677119 -0.000000287464 -1575.36611684450 -0.000000073304 -1575.36611685142 -0.000000006921 -1575.36611685206 -0.000000000639 -1575.36611685221 -0.000000000146 -1575.36611685214 0.000000000068 -1575.36611685215 -0.000000000015 -1575.36611685 31 1.568903885572e+03 -8.077545945665e+03 2.743016157114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854291801. IVT= 269632 IEndB= 269632 NGot= 2818572288 MDV= 1976100296 LenX= 1976100296 LenY= 1976018059 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034043. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 9.40D+02 9.63D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.62D+02 2.50D+00. 117 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.24D+00 1.36D-01. 117 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.17D-03 3.09D-03. 107 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.26D-07 4.42D-05. 26 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.32D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.67D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 604 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.795 11.308 237.902 -9.128 -21.999 139.333 670.443 8.919 553.036 -44.379 -118.645 295.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4018.500S 2017-04-17T07:00:48.000+02:00 -88.31387 -18.84769 -18.80883 -18.77279 -18.76969 -18.75324 -18.74888 -14.04853 -14.04724 -10.08250 -10.02781 -10.02364 -9.97559 -9.97140 -9.96530 -9.96038 -9.94549 -9.94366 -9.94255 -9.93492 -9.93474 -9.93342 -9.92821 -9.92045 -9.91532 -7.90406 -5.92366 -5.92277 -5.92114 -1.06013 -0.98772 -0.97604 -0.96764 -0.95883 -0.88896 -0.87561 -0.83728 -0.81949 -0.80185 -0.73747 -0.72832 -0.71342 -0.70282 -0.68619 -0.65123 -0.63861 -0.60200 -0.58481 -0.58110 -0.56988 -0.55001 -0.53108 -0.52399 -0.50340 -0.49443 -0.47780 -0.45890 -0.45707 -0.44910 -0.43864 -0.43393 -0.42796 -0.42533 -0.41351 -0.41198 -0.40771 -0.40226 -0.39853 -0.39494 -0.38122 -0.37864 -0.37707 -0.36550 -0.36288 -0.35742 -0.35117 -0.34458 -0.33551 -0.33318 -0.32743 -0.31433 -0.29507 -0.27893 -0.26848 -0.26818 -0.26008 -0.25751 -0.25195 -0.24758 -0.24509 -0.23967 -0.22332 -0.21904 -0.21436 -0.13068 -0.09970 -0.09205 -0.07127 -0.05710 -0.04163 -0.04008 -0.02962 -0.00352 0.00362 0.01031 0.02323 0.05958 0.07499 0.07885 0.08831 0.09447 0.09976 0.10622 0.10681 0.11319 0.13438 0.13550 0.13666 0.14584 0.14820 0.15092 0.15540 0.15773 0.16811 0.17181 0.17588 0.18730 0.19380 0.20463 0.21636 0.21957 0.23073 0.23963 0.24255 0.24800 0.25024 0.25367 0.25594 0.25901 0.26541 0.27143 0.27568 0.28862 0.29462 0.30151 0.30622 0.30954 0.31727 0.32584 0.32937 0.33210 0.33365 0.34094 0.34297 0.34600 0.35593 0.35773 0.36573 0.37189 0.37384 0.37728 0.37846 0.38399 0.39235 0.39963 0.40220 0.40610 0.41420 0.41857 0.42515 0.44000 0.44318 0.44999 0.45479 0.46094 0.47267 0.48223 0.49337 0.50217 0.51016 0.52029 0.52740 0.53396 0.54512 0.56174 0.56975 0.57778 0.58910 0.59158 0.59539 0.60049 0.60157 0.60809 0.62082 0.63204 0.63917 0.64651 0.67085 0.67844 0.68803 0.69825 0.71929 0.72342 0.73777 0.74395 0.75342 0.76679 0.77579 0.78121 0.79472 0.81408 0.81618 0.82799 0.83529 0.85130 0.87190 0.87539 0.89290 0.89655 0.91003 0.91999 0.93708 0.94901 0.95087 0.96898 0.97501 0.99037 0.99611 1.01557 1.01772 1.02697 1.04759 1.05439 1.05742 1.08404 1.09010 1.09977 1.11754 1.13958 1.15291 1.16105 1.20815 1.23048 1.25262 1.26956 1.28683 1.31212 1.36378 1.42456 1.43020 1.45520 1.48638 1.55921 1.60767 1.66788 1.69698 1.73441 5.05157 5.08005 5.13056 7.37647 22.23395 22.29988 22.36369 22.44791 22.51453 22.53544 22.54268 22.55665 22.57647 22.59200 22.60986 22.64209 22.66255 22.70377 22.74204 22.76133 31.43507 31.52870 41.42429 41.42802 41.44810 41.51322 41.53735 41.55444 191.61729 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 S O O O O O O N N 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 1.002286 -0.543717 -0.483861 -0.277351 -0.259925 -0.421056 -0.309119 -0.472032 -0.619785 -0.102037 0.478709 -0.249670 -0.144056 -0.320995 -0.452848 0.108483 0.126472 0.142531 -0.308999 -0.304285 -0.225407 0.342098 -0.223907 0.153542 -0.742319 0.287739 0.302049 0.322032 0.257199 0.381299 0.351342 0.293253 0.281476 0.245165 0.245302 0.259522 0.260753 0.222036 0.398081 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 S O O O O O O N N C C C C C C C C C C C C C C C C 1.002286 -0.543717 -0.483861 -0.277351 -0.259925 -0.022975 -0.309119 -0.090733 -0.268443 -0.102037 0.478709 0.038069 0.157992 0.001036 -0.195648 0.108483 0.126472 0.142531 -0.015746 -0.022809 0.019758 0.342098 0.021395 0.153542 -0.000008 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