Gaussian 09 GINC-KIMIK2025 CBGUSER 000229252 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2233999999998 0 1 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11493.inp" -scrdir="/scratch/" chk=000229252.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229252 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 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 25 7 8 10 18 15 16 13 34 14 35 16 36 17 37 24 12 31 23 24 42 13 16 26 14 27 15 28 17 29 30 32 33 19 20 21 38 22 39 23 40 23 41 25 43 44 45 1.4515 1.4457 1.7382 1.7217 1.4442 1.4247 1.4333 0.9879 1.4329 0.9995 1.4261 0.9785 1.4349 0.9825 1.2104 1.4774 1.036 1.4229 1.4248 1.0238 1.5503 1.5529 1.1373 1.5444 1.1153 1.5417 1.1122 1.5376 1.1126 1.113 1.1031 1.1078 1.4002 1.4007 1.3925 1.0966 1.3909 1.0983 1.4076 1.0966 1.4161 1.0867 1.5009 1.0989 1.105 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 7 7 8 8 10 15 13 14 16 17 1 1 12 23 23 24 10 10 10 13 13 16 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 17 2 2 2 5 5 12 6 6 6 15 15 32 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 11 11 21 9 9 11 24 24 24 43 43 44 1 1 1 1 1 1 2 3 4 5 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 8 10 18 10 18 18 16 34 35 36 37 12 31 31 24 42 42 13 16 26 16 26 26 12 14 27 14 27 27 13 15 28 15 28 28 14 17 29 17 29 29 5 12 30 12 30 30 15 32 33 32 33 33 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 21 22 22 11 25 25 43 44 45 44 45 45 121.7575 107.5898 108.1926 105.2419 109.8773 102.433 116.154 109.3684 109.4117 111.2345 110.4685 117.686 115.1305 111.2665 126.2987 115.7119 117.988 113.0144 106.5929 110.7415 112.4755 106.9142 106.981 104.6793 108.5054 109.0349 113.177 110.9294 110.2767 104.1713 109.4151 109.1375 110.502 111.3006 112.004 108.7263 103.682 108.8386 112.4409 110.8385 111.9764 107.2963 117.4784 101.7109 104.4745 111.452 114.4049 108.9469 110.8023 103.6042 111.7806 112.3223 109.0984 120.4521 119.7792 119.7645 120.6748 120.081 119.2423 120.5924 119.8203 119.5855 119.4098 120.112 120.4776 119.3585 119.6929 120.9475 122.6111 117.1916 120.197 122.1798 124.4498 113.3702 112.7043 109.7168 112.8155 106.5618 108.0612 106.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 8 8 18 18 7 7 8 8 10 10 16 16 16 15 15 15 34 34 34 35 35 35 36 36 36 37 37 37 1 1 1 31 31 31 24 24 42 42 23 23 42 42 10 10 10 16 16 16 26 26 26 10 10 10 13 13 13 26 26 26 3 3 3 12 12 12 27 27 27 4 4 4 13 13 13 28 28 28 2 2 2 14 14 14 29 29 29 1 1 20 20 1 1 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41 9 9 9 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 10 10 10 10 10 10 18 18 18 18 18 18 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 17 17 17 12 12 12 12 12 12 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 12 31 12 31 12 31 19 20 19 20 19 20 14 17 29 5 12 30 12 14 27 13 15 28 2 12 30 15 32 33 13 16 26 13 16 26 21 22 21 22 9 25 9 25 3 14 27 3 14 27 3 14 27 2 5 30 2 5 30 2 5 30 4 15 28 4 15 28 4 15 28 2 17 29 2 17 29 2 17 29 6 32 33 6 32 33 6 32 33 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 11 22 11 22 11 21 11 21 43 44 45 43 44 45 -9.0164 125.2949 -140.2136 -5.9023 104.8926 -120.7961 -167.7174 11.5293 -32.6501 146.5965 78.8173 -101.9361 58.5521 178.3778 -62.2809 70.8829 -46.3126 -172.0049 -178.1289 60.759 -59.3776 -177.0678 -58.9029 63.972 47.3976 172.8126 -63.1368 -73.674 49.699 166.5743 118.6761 -117.2703 -1.2489 -17.2838 106.7698 -137.2088 -1.5662 178.6429 177.9856 -1.8053 -0.9201 179.2216 179.5371 -0.3211 -34.5752 83.398 -152.0366 -155.3392 -37.366 87.1994 87.5213 -154.5055 -29.9401 -90.4067 150.8842 28.7506 33.9791 -84.73 153.1364 151.0789 32.3698 -89.7638 -75.1385 167.4456 42.337 169.1411 51.7252 -73.3834 44.2219 -73.194 161.6974 -174.7206 71.0606 -55.1267 -60.5831 -174.8019 59.0108 64.1253 -50.0934 -176.2808 -178.9056 58.3067 -64.7144 -61.645 175.5673 52.5461 63.9255 -58.8621 178.1167 179.928 0.4378 0.6812 -178.809 -179.8129 -0.3091 -0.561 178.9428 -0.4244 179.8518 179.07 -0.6538 0.1886 179.8133 -179.3164 0.3083 -179.7368 0.048 -0.014 179.7708 179.8652 0.069 0.2453 -179.5509 118.5466 -0.0203 -118.728 -61.5989 179.8342 61.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15006 LenP2D= 45531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.07D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00332 0.00502 0.00622 0.00629 0.00766 0.00803 0.01086 0.01225 0.01255 0.01302 0.01363 0.01373 0.01389 0.01786 0.01839 0.01962 0.02044 0.02062 0.02082 0.02116 0.02127 0.02147 0.02176 0.02552 0.03002 0.03333 0.03786 0.04469 0.04568 0.04699 0.05069 0.05234 0.05283 0.05483 0.05587 0.05871 0.05936 0.06922 0.07104 0.07176 0.07415 0.07514 0.08057 0.09081 0.09803 0.10334 0.10559 0.10894 0.11424 0.11809 0.12740 0.14046 0.14700 0.15571 0.15836 0.15969 0.15983 0.15999 0.16002 0.16004 0.16042 0.16127 0.16198 0.16312 0.16543 0.16844 0.17320 0.17992 0.18733 0.19336 0.20171 0.20959 0.21983 0.22332 0.23099 0.23600 0.24312 0.24716 0.24984 0.25010 0.25184 0.25480 0.27085 0.27326 0.28151 0.28471 0.29166 0.30357 0.32085 0.32150 0.32292 0.32307 0.32622 0.32827 0.33140 0.33237 0.33413 0.33727 0.33814 0.33867 0.33883 0.34060 0.35170 0.35928 0.36985 0.38029 0.40268 0.40538 0.40651 0.40971 0.41440 0.41646 0.41880 0.42035 0.43676 0.43736 0.44380 0.45033 0.45955 0.47216 0.48277 0.49896 0.50932 0.51573 0.52946 0.55247 0.95938 0.97671 RFO step: Lambda=-3.87202500D-07. 1 2 3 0.00194922 0.00000275 0.00000000 0.00000130 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.09275 3.07518 3.55230 3.54926 2.80139 2.76596 2.76988 1.87597 2.77240 1.89013 2.75412 1.87121 2.80592 1.86999 2.38637 2.81145 1.97595 2.68231 2.65343 1.93359 2.91932 2.92175 2.09446 2.89975 2.09323 2.91810 2.09917 2.90560 2.10059 2.08794 2.09012 2.08151 2.65239 2.65358 2.66306 2.06787 2.65861 2.06919 2.69136 2.06137 2.69052 2.07338 2.88680 2.08975 2.07701 2.08970 2.13965 1.91387 1.85461 1.82726 1.89997 1.80083 1.98409 1.86608 1.86756 1.90407 1.91352 1.98405 1.79548 1.89237 2.24812 2.01330 2.02176 1.87251 1.94012 1.95049 1.91563 1.91290 1.87240 1.87399 1.92326 1.93256 1.93742 1.90074 1.89600 1.83915 1.95826 1.93714 1.92031 1.91182 1.89652 1.91505 1.82977 1.91860 1.96116 1.90209 1.93616 1.93838 1.99673 1.79851 1.83424 1.95589 1.94409 1.92745 1.94179 1.83751 1.93178 1.92216 1.90082 2.07526 2.05913 2.14790 2.07539 2.10421 2.10350 2.05830 2.09788 2.12665 2.08579 2.11380 2.08359 2.10475 2.08356 2.09485 2.14282 2.04620 2.09412 2.15433 2.14686 1.98199 1.94187 1.89461 1.94458 1.89649 1.88743 1.89790 -0.15682 1.88548 -2.48223 -0.43994 1.81357 -2.42732 -2.97773 0.11989 -0.64186 2.45576 1.29217 -1.89340 0.98366 3.09333 -1.10789 1.14524 -0.92751 -3.04073 2.95443 0.84230 -1.25576 -2.94749 -0.85793 1.26764 1.12343 -2.99164 -0.87763 -1.43598 0.71642 2.77283 2.65391 -1.53477 0.55665 0.66887 2.76337 -1.42839 -0.01710 3.13440 3.12097 -0.01071 -0.00561 3.13553 3.13952 -0.00252 -0.90441 1.19877 -2.99778 -3.01445 -0.91127 1.17536 1.21661 -2.96339 -0.87676 -1.19988 2.95262 0.83090 0.86885 -1.26184 2.89962 2.94606 0.81537 -1.30635 -1.08411 3.08457 1.00083 3.12533 1.01082 -1.07292 1.03587 -1.07864 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0.00057 0.00047 0.00038 0.00058 0.00048 -0.00044 -0.00049 -0.00058 -0.00033 -0.00038 -0.00048 -0.00027 -0.00032 -0.00041 0.00002 -0.00014 0.00007 -0.00018 -0.00034 -0.00014 -0.00012 -0.00028 -0.00007 -0.00020 -0.00018 -0.00013 -0.00020 -0.00018 -0.00013 -0.00033 -0.00031 -0.00026 -0.00050 -0.00032 -0.00035 -0.00055 -0.00037 -0.00039 -0.00045 -0.00027 -0.00030 -0.00006 -0.00035 0.00014 -0.00015 0.00010 0.00051 -0.00009 0.00031 -0.00015 -0.00031 0.00014 -0.00002 0.00005 0.00039 -0.00036 -0.00002 -0.00037 0.00011 -0.00021 0.00027 0.00039 -0.00006 0.00005 -0.00040 -0.00237 -0.00228 -0.00246 -0.00195 -0.00186 -0.00203 0.00029 0.00009 -0.00022 -0.00075 -0.00015 0.00008 -0.00025 0.00003 -0.00041 0.00004 -0.00028 0.00003 -0.00010 0.00004 -0.00015 0.00058 -0.00006 -0.00016 0.00024 -0.00001 -0.00006 0.00009 -0.00012 0.00030 0.00013 0.00005 0.00015 0.00012 0.00007 0.00001 0.00002 0.00004 0.00010 0.00014 -0.00003 0.00002 -0.00012 0.00003 0.00001 -0.00001 0.00005 0.00002 0.00011 0.00003 -0.00002 0.00001 -0.00047 -0.00006 0.00003 0.00061 -0.00002 -0.00004 -0.00021 -0.00017 0.00039 0.00036 0.00004 -0.00021 0.00071 -0.00022 -0.00005 0.00011 -0.00006 -0.00044 -0.00012 -0.00039 0.00046 0.00034 0.00018 0.00021 -0.00004 -0.00005 0.00009 -0.00005 -0.00016 -0.00003 0.00040 0.00013 -0.00001 -0.00018 -0.00031 -0.00031 0.00011 -0.00002 -0.00007 0.00037 -0.00011 -0.00007 -0.00002 0.00004 0.00020 0.00015 -0.00030 -0.00008 -0.00005 0.00013 0.00002 0.00003 -0.00004 0.00035 0.00001 -0.00037 0.00021 -0.00004 -0.00017 0.00020 -0.00018 -0.00002 0.00003 -0.00016 0.00012 0.00006 -0.00004 -0.00002 0.00006 0.00008 -0.00014 -0.00002 0.00029 -0.00027 -0.00031 0.00022 0.00007 -0.00005 0.00000 0.00008 0.00093 0.00100 0.00112 0.00118 0.00092 0.00099 -0.00173 -0.00180 -0.00233 -0.00240 -0.00167 -0.00173 0.00119 0.00102 0.00094 -0.00013 -0.00032 0.00003 -0.00007 -0.00029 -0.00003 0.00128 0.00146 0.00144 0.00222 0.00228 0.00213 0.00050 0.00042 0.00042 0.00098 0.00120 0.00107 0.00037 0.00059 0.00047 0.00074 0.00040 0.00040 0.00006 -0.00036 -0.00077 -0.00002 -0.00043 0.00095 0.00109 0.00092 0.00109 0.00123 0.00106 0.00041 0.00055 0.00037 -0.00050 -0.00054 -0.00068 -0.00082 -0.00086 -0.00100 -0.00006 -0.00009 -0.00024 0.00024 -0.00022 0.00029 -0.00005 -0.00051 -0.00001 0.00005 -0.00040 0.00010 -0.00099 -0.00089 -0.00097 -0.00079 -0.00069 -0.00077 -0.00120 -0.00111 -0.00118 -0.00073 -0.00061 -0.00060 -0.00106 -0.00095 -0.00093 -0.00071 -0.00060 -0.00058 -0.00016 -0.00039 -0.00011 -0.00034 0.00020 0.00032 0.00016 0.00027 -0.00009 -0.00013 0.00015 0.00011 -0.00002 0.00016 -0.00013 0.00005 -0.00014 0.00021 -0.00009 0.00026 0.00017 -0.00016 -0.00001 -0.00035 -0.00304 -0.00292 -0.00320 -0.00263 -0.00252 -0.00280 3.09304 3.07526 3.55208 3.54851 2.80123 2.76605 2.76963 1.87600 2.77199 1.89017 2.75384 1.87124 2.80582 1.87003 2.38621 2.81204 1.97588 2.68216 2.65368 1.93358 2.91926 2.92183 2.09435 2.90005 2.09336 2.91815 2.09931 2.90572 2.10065 2.08795 2.09014 2.08155 2.65249 2.65373 2.66302 2.06789 2.65849 2.06922 2.69136 2.06136 2.69057 2.07340 2.88690 2.08978 2.07699 2.08971 2.13918 1.91381 1.85464 1.82787 1.89995 1.80079 1.98388 1.86591 1.86795 1.90443 1.91356 1.98384 1.79618 1.89215 2.24807 2.01341 2.02170 1.87207 1.94000 1.95010 1.91609 1.91324 1.87257 1.87420 1.92323 1.93251 1.93751 1.90069 1.89584 1.83912 1.95867 1.93727 1.92029 1.91164 1.89621 1.91474 1.82988 1.91858 1.96110 1.90246 1.93605 1.93831 1.99670 1.79854 1.83443 1.95604 1.94379 1.92738 1.94174 1.83763 1.93179 1.92220 1.90078 2.07561 2.05915 2.14753 2.07560 2.10418 2.10333 2.05850 2.09770 2.12663 2.08583 2.11364 2.08371 2.10481 2.08352 2.09483 2.14288 2.04629 2.09398 2.15431 2.14715 1.98172 1.94155 1.89483 1.94465 1.89644 1.88743 1.89797 -0.15589 1.88648 -2.48112 -0.43875 1.81449 -2.42633 -2.97946 0.11809 -0.64419 2.45337 1.29051 -1.89512 0.98485 3.09435 -1.10695 1.14510 -0.92783 -3.04070 2.95436 0.84201 -1.25580 -2.94621 -0.85647 1.26908 1.12565 -2.98936 -0.87550 -1.43549 0.71684 2.77325 2.65489 -1.53357 0.55773 0.66924 2.76396 -1.42793 -0.01636 3.13480 3.12137 -0.01065 -0.00597 3.13476 3.13950 -0.00296 -0.90346 1.19986 -2.99687 -3.01336 -0.91004 1.17642 1.21702 -2.96284 -0.87639 -1.20038 2.95209 0.83022 0.86802 -1.26269 2.89862 2.94600 0.81528 -1.30659 -1.08387 3.08436 1.00111 3.12527 1.01031 -1.07293 1.03592 -1.07904 3.12090 -3.06499 1.18999 -0.96337 -1.02326 -3.05146 1.07836 1.06938 -0.95883 -3.11219 -3.11788 1.00721 -1.09565 -1.03929 3.08581 0.98295 1.09517 -1.06292 3.11741 3.11196 -0.01574 0.01676 -3.11094 -3.10894 0.00450 -0.01333 3.10011 -0.00673 3.13784 3.12097 -0.01764 0.00008 3.13362 -3.11287 0.02068 -3.13759 -0.00582 0.00107 3.13284 3.14155 0.00924 0.00805 -3.12425 2.06269 -0.02323 -2.11293 -1.07804 3.11922 1.02952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000027 0.009517 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.830106e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 5 5 6 6 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 25 7 8 10 18 15 16 13 34 14 35 16 36 17 37 24 12 31 23 24 42 13 16 26 14 27 15 28 17 29 30 32 33 19 20 21 38 22 39 23 40 23 41 25 43 44 45 1.6366 1.6273 1.8798 1.8782 1.4824 1.4637 1.4658 0.9927 1.4671 1.0002 1.4574 0.9902 1.4848 0.9896 1.2628 1.4878 1.0456 1.4194 1.4041 1.0232 1.5448 1.5461 1.1083 1.5345 1.1077 1.5442 1.1108 1.5376 1.1116 1.1049 1.106 1.1015 1.4036 1.4042 1.4092 1.0943 1.4069 1.095 1.4242 1.0908 1.4238 1.0972 1.5276 1.1058 1.0991 1.1058 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 7 7 8 8 10 15 13 14 16 17 1 1 12 23 23 24 10 10 10 13 13 16 3 3 3 12 12 14 4 4 4 13 13 15 2 2 2 14 14 17 2 2 2 5 5 12 6 6 6 15 15 32 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 11 11 21 9 9 11 24 24 24 43 43 44 1 1 1 1 1 1 2 3 4 5 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 8 10 18 10 18 18 16 34 35 36 37 12 31 31 24 42 42 13 16 26 16 26 26 12 14 27 14 27 27 13 15 28 15 28 28 14 17 29 17 29 29 5 12 30 12 30 30 15 32 33 32 33 33 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 21 22 22 11 25 25 43 44 45 44 45 45 122.593 109.6568 106.2613 104.694 108.8603 103.1799 113.6799 106.9185 107.0035 109.095 109.6364 113.6778 102.8733 108.4247 128.8079 115.3535 115.8383 107.2869 111.1606 111.7551 109.7573 109.6013 107.2804 107.3718 110.195 110.7274 111.0061 108.9044 108.6326 105.3754 112.2003 110.9897 110.0254 109.5392 108.6629 109.7244 104.838 109.9278 112.3662 108.9816 110.9338 111.0612 114.404 103.0469 105.094 112.0643 111.3881 110.435 111.2566 105.2814 110.6826 110.1319 108.909 118.9037 117.9797 123.0655 118.9109 120.5625 120.5217 117.9318 120.1997 121.848 119.5071 121.1119 119.3807 120.5933 119.3792 120.0259 122.7746 117.2389 119.984 123.4342 123.006 113.5598 111.2607 108.5532 111.4161 108.6606 108.142 108.7414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 8 8 18 18 7 7 8 8 10 10 16 16 16 15 15 15 34 34 34 35 35 35 36 36 36 37 37 37 1 1 1 31 31 31 24 24 42 42 23 23 42 42 10 10 10 16 16 16 26 26 26 10 10 10 13 13 13 26 26 26 3 3 3 12 12 12 27 27 27 4 4 4 13 13 13 28 28 28 2 2 2 14 14 14 29 29 29 1 1 20 20 1 1 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41 9 9 9 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 10 10 10 10 10 10 18 18 18 18 18 18 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 17 17 17 12 12 12 12 12 12 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 12 31 12 31 12 31 19 20 19 20 19 20 14 17 29 5 12 30 12 14 27 13 15 28 2 12 30 15 32 33 13 16 26 13 16 26 21 22 21 22 9 25 9 25 3 14 27 3 14 27 3 14 27 2 5 30 2 5 30 2 5 30 4 15 28 4 15 28 4 15 28 2 17 29 2 17 29 2 17 29 6 32 33 6 32 33 6 32 33 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 11 22 11 22 11 21 11 21 43 44 45 43 44 -8.985 108.0301 -142.2215 -25.2065 103.9097 -139.0752 -170.6113 6.8692 -36.7756 140.7048 74.036 -108.4836 56.3594 177.2347 -63.4772 65.6173 -53.1425 -174.221 169.2763 48.2605 -71.95 -168.8788 -49.156 72.6304 64.3679 -171.4082 -50.2847 -82.2758 41.0478 158.8716 152.058 -87.9359 31.8938 38.3233 158.3294 -81.8409 -0.9797 179.5881 178.8183 -0.6139 -0.3216 179.6525 179.8813 -0.1446 -51.8188 68.6847 -171.7604 -172.7154 -52.2119 67.343 69.7068 -169.7897 -50.2348 -68.7478 169.1729 47.6069 49.7813 -72.2979 166.1361 168.7967 46.7175 -74.8485 -62.1148 176.733 57.3432 179.068 57.9158 -61.474 59.3507 -61.8014 178.8087 -175.5542 68.2328 -55.1416 -58.5832 -174.7961 61.8295 61.3396 -54.8733 -178.2477 -178.6 57.7439 -62.7417 -59.4859 176.8581 56.3724 62.7895 -60.8666 178.6478 178.3113 -0.8794 0.9664 -178.2242 -178.141 0.2395 -0.773 177.6075 -0.3809 179.7925 178.81 -1.0166 0.0057 179.5341 -178.3465 1.1819 -179.7627 -0.3455 0.0669 179.4841 179.9877 0.5389 0.4623 -178.9865 118.3574 -1.1636 -120.8786 -61.6168 178.8622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2233999999998 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841443 0.000000 3.595456 4.115017 0.000000 6.053459 3.679185 2.886526 0.000000 4.601614 2.295981 4.431772 4.628291 0.000000 7.719403 3.621991 5.293884 2.746483 5.223839 0.000000 1.451525 5.259102 3.734478 6.219422 4.391561 8.091790 0.000000 1.445712 5.767602 3.838342 6.474540 5.884109 8.270799 2.531004 0.000000 6.811417 8.374861 9.832345 11.346404 8.697151 11.588602 7.760614 7.069821 0.000000 1.738201 3.249005 2.621549 4.554328 3.572453 6.006530 2.579379 2.536277 7.252287 0.000000 5.941365 7.660674 9.140768 10.742032 7.393325 11.174428 6.523088 6.587540 2.309126 6.549003 0.000000 2.755092 2.546127 2.363046 3.758620 2.356334 5.257847 2.872095 3.785270 8.250177 1.477432 7.277213 0.000000 3.856402 2.916022 1.433294 2.349883 3.139368 4.398619 3.894724 4.529701 9.630130 2.525326 8.789782 1.550315 0.000000 4.926583 2.427357 2.417611 1.432853 3.626151 2.958721 5.252950 5.463531 9.926700 3.302360 9.331884 2.583316 1.544448 0.000000 5.555824 1.444216 3.769896 2.428645 2.924860 2.419934 5.842455 6.344832 9.737326 3.892604 9.053531 2.971093 2.535715 1.541651 0.000000 3.758694 1.424661 3.726073 4.189176 1.426100 4.834023 3.982840 4.899518 7.853906 2.429949 6.853513 1.552895 2.579858 2.899824 2.435008 0.000000 6.776919 2.345340 4.957501 3.063471 4.233605 1.434909 7.239401 7.432756 10.219552 5.053445 9.792730 4.383669 3.915858 2.559454 1.537639 3.690587 0.000000 1.721673 5.132862 5.108683 7.220611 4.866794 8.433602 2.575181 2.597465 5.207833 2.697055 4.219953 3.671896 5.067498 5.928351 6.193793 4.048127 7.282697 0.000000 2.714441 5.602587 5.860376 7.832969 5.801470 8.802243 3.864129 3.014137 4.139600 3.378545 3.739734 4.584030 5.890331 6.491670 6.734957 4.785614 7.599035 1.400182 0.000000 2.705804 5.492515 5.917214 7.878051 4.710679 8.987431 2.886889 3.814126 5.268381 3.606323 3.700367 4.143648 5.649290 6.596234 6.632786 4.261143 7.790920 1.400660 2.422716 0.000000 4.011437 6.331150 7.164329 8.956852 6.484712 9.651483 4.993072 4.377538 2.801804 4.602357 2.482914 5.667557 7.055409 7.567893 7.600519 5.574703 8.356825 2.426736 1.392522 2.806031 0.000000 4.003495 6.233571 7.210294 8.996504 5.519948 9.823023 4.271508 4.965924 4.310939 4.772835 2.423084 5.313312 6.852747 7.658577 7.509616 5.126964 8.534240 2.424771 2.803723 1.390924 2.447849 0.000000 4.519829 6.620324 7.759185 9.491283 6.360524 10.134756 5.157080 5.193255 2.914394 5.184664 1.422867 5.979078 7.480198 8.097973 7.957193 5.724736 8.798635 2.798174 2.417784 2.423080 1.407644 1.416086 0.000000 6.918105 8.455807 10.049571 11.570500 8.484009 11.831798 7.675857 7.373451 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3.320226 2.771533 5.782082 6.127917 6.641453 7.217901 7.662978 7.920408 9.843763 11.203719 4.016342 3.111066 0.000000 6.012615 2.088356 4.150564 2.669572 2.629027 2.744326 6.041164 6.932433 10.393192 4.482233 9.498154 3.275818 2.786968 2.198815 1.112564 2.720899 2.209643 6.674977 7.379918 6.928630 8.223009 7.816681 8.424225 10.403387 11.544450 3.834972 2.710200 3.134684 0.000000 3.626114 1.977903 4.482277 5.171150 2.105586 5.590794 4.057399 4.789831 6.789092 2.538379 5.809094 2.253553 3.529636 3.804321 3.301128 1.112994 4.305542 3.442056 4.021433 3.591416 4.632846 4.261447 4.737737 6.736649 7.915557 2.774876 4.124958 3.987271 3.699864 0.000000 2.371514 3.473097 2.282543 4.172659 4.277174 5.689506 3.337897 2.601387 7.665655 1.035980 7.234695 2.089586 2.526967 3.003550 3.875340 3.041478 4.859186 3.437691 3.833721 4.518185 5.101529 5.638371 5.882311 7.991517 9.425960 2.942734 3.584440 2.581177 4.622840 3.245951 0.000000 7.361204 2.597195 5.883956 4.063618 4.318671 2.097612 7.794004 8.133584 10.218224 5.681732 9.750537 4.966306 4.726285 3.523978 2.199956 3.966781 1.103071 7.660030 7.951166 8.023403 8.555553 8.624520 8.876997 10.368226 11.430885 5.809945 5.053820 3.788920 2.570186 4.438689 5.624456 0.000000 6.674367 2.661005 5.024065 3.429228 4.843346 2.008509 7.344137 7.163356 9.775583 4.945474 9.589568 4.597781 4.209262 2.791296 2.210356 4.004301 1.107849 7.132159 7.259616 7.795298 8.008848 8.503080 8.601077 10.111607 11.316019 5.641003 4.845945 2.541530 3.141302 4.439047 4.590230 1.801048 0.000000 4.540871 4.697798 0.987901 2.548829 5.112964 5.179931 4.622765 4.642863 10.758481 3.583538 10.119320 3.248152 1.992350 2.597620 4.068739 4.501774 5.114853 6.083815 6.797966 6.900346 8.111785 8.197610 8.738746 11.007699 12.410494 3.682015 2.343795 2.773243 4.388871 5.335888 3.125608 6.112363 5.202455 0.000000 6.842927 3.947890 3.784279 0.999457 5.206127 2.000667 7.113526 7.223407 11.740080 5.257714 11.257385 4.537869 3.247058 2.000972 2.602652 4.737368 2.691186 7.913259 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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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74090 1.22758 0.97500 1.00594 1.15278 0.39975 1.79988 1.79889 1.80066 0.20830 0.20870 0.20686 0.75235 0.73174 0.76344 0.44969 0.46055 0.18486 1.13231 0.85939 0.93984 0.89392 1.00033 1.17570 1.27462 0.17473 0.37287 0.42646 1.13229 0.85950 0.94161 0.90888 1.10531 1.11792 1.23731 0.33433 0.35932 0.43739 1.13227 0.85955 0.93573 0.91897 0.98376 1.20327 1.27895 0.25281 0.42823 0.47366 1.13228 0.85953 0.94055 0.89744 1.31608 1.08978 1.06503 0.51746 0.31834 0.30465 1.13227 0.85959 0.94067 0.89320 0.99524 1.32426 1.14715 0.24460 0.52396 0.38065 1.13252 0.85907 0.95593 1.02478 1.22368 1.18141 1.01010 0.44770 0.43204 0.29723 1.13253 0.85904 0.95755 1.01858 1.25082 1.12859 1.03463 0.46227 0.37898 0.33063 1.13242 0.85926 0.97176 0.83757 1.24942 1.08435 1.08531 0.40367 0.38029 0.20504 1.15935 0.83091 0.81820 0.84160 1.02072 1.08507 0.95157 0.32623 0.41262 0.22052 1.15917 0.83110 0.82287 0.76022 1.01190 1.11728 0.98085 0.21491 0.40631 0.16624 1.17433 0.81404 0.72604 0.59999 0.83510 0.87636 0.88849 0.01378 0.02687 0.10118 1.17441 0.81398 0.74133 0.57139 0.91306 0.76643 0.87963 0.15969 0.05308 0.11858 1.17441 0.81402 0.74564 0.53835 0.73715 0.89723 0.93117 -0.00532 0.10549 0.20588 1.17441 0.81397 0.74646 0.53599 0.72014 0.91024 0.93573 0.07998 0.02908 0.10428 1.17460 0.81389 0.77090 0.52304 0.92000 0.85820 0.70045 0.19006 0.11411 0.05317 1.17439 0.81412 0.74630 0.64948 0.70156 0.93502 0.95952 0.05481 0.16736 0.21930 1.17419 0.81389 0.74747 0.52371 0.86360 0.87128 0.95243 -0.02245 0.17600 0.00188 1.17437 0.81396 0.75406 0.55296 0.88462 0.78494 0.94844 0.05102 0.13927 0.13103 1.17437 0.81401 0.75315 0.54168 0.89081 0.79128 0.94037 0.03707 0.15051 0.11968 1.17431 0.81405 0.75056 0.55279 0.89654 0.80879 0.93747 0.08047 0.18170 0.12180 1.17430 0.81409 0.74662 0.54579 0.89423 0.83019 0.92245 0.15704 0.22791 0.12730 1.17442 0.81405 0.77054 0.30173 0.81114 0.79564 0.96193 -0.03209 0.12376 -0.23025 1.17452 0.81414 0.79705 0.21670 0.86675 0.77427 0.85700 0.07530 0.12554 0.05892 1.17414 0.81429 0.72477 0.72219 0.89371 0.92127 0.94460 0.17010 0.19686 0.25605 0.49112 0.19546 0.50968 0.23092 0.51210 0.25148 0.51179 0.24482 0.51383 0.24382 0.47717 0.17287 0.51611 0.25626 0.51233 0.24960 0.48087 0.14964 0.46681 0.16747 0.49014 0.15715 0.48850 0.15449 0.50944 0.22035 0.50696 0.21534 0.50081 0.18258 0.51833 0.24497 0.49669 0.19364 0.50646 0.24707 0.50264 0.22892 0.50682 0.24855 -1.9915 -8.0748 -4.1592 9.2987 -112.2997 -166.2616 -154.3472 -5.7483 17.9438 9.6909 32.0031 -21.9588 -10.0443 -5.7483 17.9438 9.6909 -140.2555 -154.1330 1.9918 24.9064 -118.2853 -142.4442 -6.4492 -28.4731 -28.5193 12.5609 -10903.5271 -2915.9366 -1001.2719 374.9455 349.5477 159.4751 109.8014 -13.4772 91.5759 -2298.7779 -2387.5188 -672.2953 301.1473 -111.2954 71.6424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2233999999998 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.456664 0.000000 4.193396 4.245617 0.000000 6.147564 3.784959 2.824096 0.000000 4.637896 2.408243 4.297207 4.613169 0.000000 7.489605 3.729376 5.327587 2.782620 5.343316 0.000000 1.636615 4.901035 4.640317 6.745907 4.247207 8.203073 0.000000 1.627313 5.727269 4.571398 6.745079 6.109784 8.291945 2.862849 0.000000 7.052586 7.690736 10.123297 10.489771 9.271900 9.906407 8.079397 7.347437 0.000000 1.879794 3.096111 2.719674 4.287636 3.715510 5.694731 2.877831 2.780945 7.551563 0.000000 6.084707 6.773386 9.488906 10.070085 7.870034 9.662973 6.703327 6.787203 2.349519 6.804198 0.000000 2.827242 2.530393 2.426336 3.781169 2.384978 5.282584 3.041555 4.009599 8.520898 1.487756 7.503332 0.000000 4.114067 2.921161 1.465756 2.387630 2.973497 4.427678 4.436312 4.955552 9.579789 2.442515 8.779456 1.544837 0.000000 4.868677 2.475339 2.460889 1.467091 3.573331 2.991005 5.512879 5.641440 9.190389 3.004494 8.650977 2.537847 1.534481 0.000000 5.350789 1.482431 3.818856 2.499778 2.973093 2.482556 5.842078 6.418928 8.832975 3.658846 8.133722 2.968321 2.522300 1.544194 0.000000 3.564877 1.463684 3.793164 4.248842 1.457419 4.935287 3.637920 5.004044 8.024055 2.502921 6.818634 1.546121 2.528205 2.909723 2.466349 0.000000 6.394821 2.393568 5.015941 3.104222 4.341179 1.484830 7.094756 7.346640 8.642096 4.726387 8.242954 4.354416 3.902697 2.560401 1.537577 3.749316 0.000000 1.878187 4.437465 5.637557 7.001956 5.092727 7.684907 2.815595 2.855130 5.297583 2.944696 4.207378 3.852348 5.226490 5.584407 5.648481 3.880598 6.388796 0.000000 2.836545 4.916207 6.188683 7.289842 6.086907 7.727325 4.108177 3.217557 4.258983 3.540354 3.766801 4.701395 5.867106 5.923775 6.026573 4.735384 6.474112 1.403584 0.000000 2.823847 4.690909 6.493632 7.746438 4.979493 8.233940 3.018146 4.030776 5.389790 3.888654 3.727870 4.379316 5.870401 6.291842 6.071178 4.019100 6.842385 1.404216 2.468308 0.000000 4.151654 5.558731 7.463910 8.277831 6.870054 8.307289 5.228890 4.577878 2.901748 4.802028 2.496352 5.828699 7.002066 6.898310 6.760838 5.565238 6.989659 2.422491 1.409228 2.851648 0.000000 4.133613 5.357069 7.713999 8.679777 5.908056 8.779006 4.415696 5.172875 4.390500 5.057545 2.427304 5.566881 7.000707 7.213378 6.798007 4.965544 7.330179 2.408713 2.829849 1.406874 2.466213 0.000000 4.667002 5.756498 8.146776 8.924961 6.789224 8.813761 5.353950 5.405045 2.989949 5.441252 1.419419 6.199122 7.506592 7.488452 7.116366 5.662878 7.398817 2.789287 2.447720 2.458712 1.424204 1.423762 0.000000 7.089109 7.633050 10.343198 10.755328 8.991933 10.151906 7.890796 7.598526 1.262811 7.697351 1.404137 8.511743 9.683183 9.392658 8.895914 7.863810 8.800062 5.234327 4.477432 4.993570 3.072181 3.778699 2.546468 0.000000 8.486219 8.788767 11.751446 12.057789 10.067559 11.261150 9.155160 9.060412 2.455605 9.108991 2.453564 9.823960 11.012027 10.698662 10.071018 9.046883 9.904475 6.612240 5.966277 6.176223 4.572185 4.838886 3.836253 1.527626 0.000000 2.838139 3.437310 2.752566 4.561678 2.478414 6.251804 2.477338 4.046551 9.120051 2.159669 7.914476 1.108343 2.182601 3.488690 3.908251 2.153365 5.364753 4.114403 5.177644 4.473417 6.336872 5.770328 6.588960 9.023042 10.306074 0.000000 4.903467 3.302849 2.127130 2.602954 2.680113 4.604321 4.905613 5.853371 10.435810 3.400821 9.482721 2.173091 1.107691 2.160494 2.758661 2.815664 4.211542 6.017171 6.782582 6.478152 7.872701 7.608575 8.242694 10.450923 11.719844 2.442676 0.000000 4.510469 2.721400 2.692933 2.133967 4.260938 3.287078 5.461622 5.084350 8.433975 2.664208 8.116723 2.790032 2.174570 1.110832 2.171704 3.261717 2.753417 5.107910 5.221974 5.995239 6.198644 6.858671 6.952443 8.753551 10.113452 3.832506 3.082530 0.000000 5.988593 2.134597 4.133234 2.714751 2.680973 2.776820 6.215447 7.146117 9.752831 4.367515 8.885970 3.349142 2.768276 2.176416 1.111584 2.763360 2.195695 6.392275 6.925269 6.663558 7.660510 7.422754 7.888706 9.723162 10.836066 4.070395 2.539545 3.088210 0.000000 3.199075 2.023197 4.598912 5.254388 2.134164 5.733829 3.237319 4.754108 7.203729 2.690618 5.827928 2.203917 3.490530 3.848548 3.352399 1.104891 4.410209 3.089821 4.041071 2.996131 4.748406 3.892125 4.682558 6.945562 8.099773 2.607661 3.864668 3.976999 3.741899 0.000000 2.345805 3.871410 2.148884 4.107791 4.447240 5.887126 3.388234 2.644172 8.179502 1.045627 7.623682 2.071255 2.459674 3.077987 4.110485 3.371757 5.138224 3.695516 4.122737 4.772446 5.456601 5.956311 6.249953 8.439196 9.893740 2.592780 3.483715 2.649641 4.806277 3.704503 0.000000 6.922579 2.620616 5.938981 4.107326 4.464103 2.149152 7.513872 8.008612 8.563064 5.404063 8.058367 4.948751 4.703142 3.519978 2.188324 4.023539 1.106043 6.689355 6.798079 6.943209 7.131815 7.269053 7.357350 8.610016 9.585049 5.896357 4.891443 3.760566 2.551462 4.538891 5.958049 0.000000 6.103373 2.653036 5.107370 3.463765 4.908711 2.068843 7.028449 6.903551 7.847453 4.496619 7.687946 4.483631 4.174002 2.782905 2.177899 4.016200 1.101487 5.963673 5.832376 6.559173 6.301512 6.977195 6.857703 8.127371 9.284881 5.567923 4.729321 2.515006 3.106145 4.512175 4.869747 1.796168 0.000000 5.127462 4.715999 0.992722 2.342843 4.916463 5.051203 5.632773 5.395216 10.753487 3.566701 10.246400 3.276840 1.995202 2.524527 3.989209 4.492903 5.022169 6.506503 6.947227 7.396535 8.192008 8.572214 8.932237 11.035269 12.445975 3.674487 2.444144 2.810449 4.246351 5.381672 2.944436 6.014873 5.147925 0.000000 6.811254 3.979443 3.774869 1.000213 5.137105 1.953062 7.500055 7.415592 10.497050 4.931818 10.207019 4.510688 3.251870 2.002751 2.580727 4.738941 2.655784 7.466498 7.626089 8.196791 8.496060 9.009453 9.149661 10.799299 12.058026 5.379136 3.460631 2.460273 2.842722 5.698825 4.824117 3.651039 3.024402 3.282300 0.000000 5.253203 2.638052 5.256230 5.302900 0.990200 5.587429 4.818720 6.797425 9.198006 4.463836 7.680191 3.261280 3.890285 4.271083 3.357414 2.012155 4.507654 5.407157 6.382559 5.074835 6.987154 5.814510 6.730806 8.813603 9.774015 3.378532 3.586228 4.926457 2.995683 2.350274 5.284069 4.383345 5.124775 5.846207 5.697008 0.000000 8.118610 4.117389 5.832044 3.220738 5.413690 0.989556 8.680777 9.021531 10.613366 6.339807 10.241280 5.729541 4.842230 3.558723 2.850597 5.261806 2.042419 8.329352 8.473744 8.761885 9.029671 9.299617 9.426266 10.777622 11.822392 6.613570 4.797739 4.067758 2.762188 6.100481 6.576772 2.324487 2.878783 5.536284 2.449974 5.563464 0.000000 2.952524 5.177245 5.856998 6.994552 6.492673 7.584827 4.468592 2.853230 4.708920 3.424805 4.668604 4.785566 5.748090 5.735105 6.074656 5.085044 6.468837 2.174721 1.094269 3.452693 2.179375 3.923791 3.445434 5.170745 6.693945 5.335741 6.756724 4.897683 7.042433 4.591247 3.750555 6.942003 5.732094 6.537532 7.327059 6.908167 8.406699 0.000000 2.924252 4.801798 6.410061 7.813108 4.542777 8.477052 2.501220 4.294438 6.435104 4.033593 4.617456 4.214152 5.754890 6.390552 6.157852 3.854881 7.111219 2.172008 3.450553 1.094967 3.945937 2.191796 3.462107 5.948484 7.025728 4.061927 6.210372 6.267183 6.589038 2.859005 4.920082 7.198393 6.984904 7.352816 8.344787 4.628559 8.917931 4.341255 0.000000 5.019133 6.221840 8.089788 8.737472 7.757131 8.601346 6.221724 5.215874 2.180335 5.527227 2.738555 6.639918 7.688377 7.426786 7.318183 6.406768 7.354702 3.421526 2.182759 3.942337 1.090829 3.449985 2.177763 2.774714 4.293999 7.232859 8.611002 6.624103 8.283227 5.666187 6.078282 7.503244 6.549458 8.743035 8.868833 7.875023 9.373577 2.528681 5.036664 0.000000 4.990938 5.906854 8.493131 9.403241 6.205298 9.397831 4.982981 6.116314 4.900196 5.916299 2.640973 6.231353 7.687011 7.940380 7.383434 5.471218 7.924697 3.405960 3.926970 2.167407 3.460382 1.097185 2.189582 4.041913 4.794050 6.339812 8.181845 7.690081 7.896216 4.368168 6.856060 7.739940 7.670424 9.364050 9.725637 5.963520 9.834341 5.020825 2.523125 4.355461 0.000000 6.551568 7.102104 9.991881 10.577505 7.972346 10.133483 6.944377 7.390347 3.221974 7.324546 1.023212 7.870109 9.200659 9.141769 8.516517 7.067403 8.680256 4.707392 4.522541 3.936550 3.378193 2.532339 2.074975 2.066618 2.506948 8.196411 9.814797 8.707838 9.173434 6.027521 8.204806 8.402281 8.228817 10.779568 10.730378 7.680945 10.636990 5.502189 4.647438 3.743931 2.295424 0.000000 8.737695 9.417402 12.246289 12.749032 10.496985 12.103125 9.280384 9.288124 3.172771 9.556486 2.767133 10.265350 11.539510 11.352989 10.759086 9.525980 10.711961 6.879210 6.348131 6.325680 4.999234 4.966345 4.132095 2.186706 1.105848 10.645834 12.228960 10.792202 11.491820 8.520749 10.345400 10.407483 10.127059 12.993734 12.815380 10.201423 12.655184 7.127444 7.095941 4.831952 4.782149 2.575037 0.000000 9.234275 9.477476 12.393429 12.598180 10.914953 11.694608 10.020625 9.692649 2.565376 9.787621 3.372057 10.576521 11.695002 11.284601 10.687381 9.838415 10.399355 7.381425 6.580894 7.085798 5.171941 5.797385 4.669428 2.147126 1.099105 11.120567 12.446381 10.634354 11.500191 8.938571 10.518347 10.092506 9.708535 13.042755 12.540842 10.644099 12.287418 7.183781 7.988760 4.679633 5.842741 3.576085 1.791291 0.000000 8.743046 8.552780 11.824562 11.955370 9.794720 10.984598 9.319013 9.485640 3.187638 9.234868 2.751484 9.802597 10.965964 10.608550 9.834870 8.874263 9.620174 6.872500 6.356574 6.307356 5.009015 4.943517 4.122025 2.188636 1.105822 10.297829 11.598297 10.108757 10.529278 7.941649 10.083940 9.187047 9.084726 12.504456 11.914575 9.403938 11.470421 7.149514 7.078723 4.856428 4.750095 2.544271 1.790888 1.792176 0.000000 0.2786602 0.1026762 0.0867659 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= 278 278 279 279 279 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15237 LenP2D= 45961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 273 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1652.22954549193 -1652.14203635445 0.087509137475 -1652.75802624242 -0.615989887970 -1652.83343117850 -0.075404936075 -1652.97372353439 -0.140292355888 -1652.98095039097 -0.007226856582 -1652.98260128064 -0.001650889672 -1652.98294937867 -0.000348098027 -1652.98296881498 -0.000019436307 -1652.98297029301 -0.000001478031 -1652.98285463940 0.000115653602 -1652.98285713833 -0.000002498926 -1652.98285599495 0.000001143381 -1652.98285738019 -0.000001385245 -1652.98285739782 -0.000000017628 -1652.98285739852 -0.000000000695 -1652.98285739865 -0.000000000136 -1652.98285739871 -0.000000000059 -1652.98285739872 -0.000000000005 -1652.98285740 19 1.648447706331e+03 -8.937250752242e+03 3.110192721798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83506333e-01 -3.17685317e+00 -1.63633915e+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 41 42 43 44 45 16 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002679921 -0.113505572 0.015686491 -0.012080940 -0.014792574 0.021292409 0.002096229 0.021461431 0.011025594 0.027361244 0.009332327 0.004284369 0.007109776 0.011121494 -0.029434100 0.029068855 -0.001384758 0.009627294 0.041795216 0.066486445 -0.161974154 -0.008501036 0.110427859 0.151499587 0.010806908 0.003660084 0.073563726 0.036624295 -0.030722657 0.006895895 -0.000456280 0.000050732 0.005349767 -0.015968974 -0.005649988 -0.011597120 -0.004213222 -0.005382641 0.003419476 0.000639092 -0.005328398 -0.015103112 -0.005093026 -0.002893807 0.008454335 -0.008281845 0.000297819 -0.008977426 -0.009680187 0.001666319 0.001213282 -0.053383265 -0.027980186 -0.006959166 0.007728577 0.004075356 0.010639996 0.010463085 0.004106015 -0.014844080 -0.004747143 -0.001731784 0.014270305 -0.002576981 -0.000738767 0.005548603 -0.014303089 -0.008987216 -0.009901941 0.000060197 0.001978078 -0.072190315 -0.017879805 -0.009609283 0.002087909 -0.001802217 -0.007862955 0.017561809 -0.002995034 -0.009985714 0.002743311 -0.008199534 -0.002167819 -0.003417673 0.005457662 0.002165967 0.002999783 0.002615630 0.010705534 0.000929824 -0.009369828 0.009635465 -0.003548475 -0.004827272 -0.001013378 -0.001883331 -0.004917343 0.001659320 -0.006236024 0.002575211 -0.000565336 -0.000046878 -0.002964559 0.000315391 -0.002579740 -0.003358859 -0.010157495 -0.001030996 0.003900805 -0.001770832 -0.004243050 0.000281622 0.000589618 -0.001085023 0.000097693 0.000362501 0.002520308 0.002097559 0.001067955 -0.005324669 -0.002903313 -0.001612801 -0.005419468 -0.001253860 -0.000779221 0.001826871 -0.000168103 0.003854836 -0.003661964 0.003312668 0.001768233 0.000014141 0.003153474 -0.002165596 -0.003996379 0.161974154 0.028001515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1653.07631542910 -1653.07643069879 -0.000115269693 -1653.07641987205 0.000010826740 -1653.07643225061 -0.000012378555 -1653.07643259543 -0.000000344822 -1653.07643263946 -0.000000044034 -1653.07643269348 -0.000000054020 -1653.07643269419 -0.000000000708 -1653.07643269439 -0.000000000200 -1653.07643269442 -0.000000000035 -1653.07643269 10 1.646366007457e+03 -8.876806876087e+03 3.081281940103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296571 -18.799765 -18.788881 -18.786810 -18.768730 -18.764132 -18.763322 -18.761187 -18.760764 -14.066707 -14.029277 -10.030987 -10.015558 -9.984862 -9.970273 -9.969942 -9.965536 -9.959905 -9.959014 -9.952781 -9.941495 -9.939613 -9.938043 -9.926471 -9.922782 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0.150947 0.153641 0.154278 0.161661 0.163281 0.164957 0.166438 0.181191 0.186064 0.191404 0.198103 0.201095 0.212533 0.228585 0.233395 0.240840 0.249758 0.253075 0.255288 0.258792 0.261057 0.280539 0.284035 0.285921 0.295045 0.305583 0.308916 0.312003 0.319474 0.324659 0.328508 0.336893 0.339603 0.351616 0.354892 0.363030 0.367750 0.370926 0.375647 0.384407 0.388275 0.390155 0.397705 0.402115 0.412636 0.413781 0.418023 0.430792 0.435484 0.450398 0.458118 0.472852 0.479231 0.484741 0.486521 0.493475 0.496166 0.510586 0.526894 0.551168 0.557214 0.573446 0.584540 0.591888 0.594751 0.602792 0.612336 0.619435 0.622498 0.630632 0.645469 0.650421 0.660408 0.670698 0.689952 0.690354 0.701914 0.720685 0.742664 0.747204 0.762953 0.768802 0.777305 0.791684 0.805879 0.810656 0.812726 0.825395 0.829224 0.833986 0.844822 0.847534 0.861547 0.877932 0.889377 0.895896 0.909920 0.911922 0.918817 0.929348 0.934882 0.947522 0.966139 0.979252 0.988457 0.993607 1.001722 1.006205 1.030201 1.032425 1.038788 1.047063 1.055011 1.064815 1.085945 1.095391 1.101558 1.123462 1.151998 1.163332 1.177962 1.192391 1.208283 1.215583 1.239282 1.251142 1.287661 1.310791 1.352327 1.366990 1.374069 1.392852 1.429188 1.465613 1.476192 1.577258 1.623535 1.654327 1.694352 1.734380 1.744616 1.836047 5.071050 5.107711 5.169058 7.433034 22.262605 22.388488 22.396513 22.511461 22.524802 22.550643 22.555601 22.592027 22.593302 22.604638 22.634080 22.656398 22.694594 22.753960 31.468968 31.481757 41.434584 41.438759 41.450995 41.485442 41.510327 41.520554 41.540644 41.566327 191.680994 121.098120 29.119287 29.116706 29.117737 29.118076 29.117966 29.118829 29.118919 29.117320 22.044686 22.047065 15.958851 15.960590 15.957207 15.958732 15.957606 15.957897 15.957837 15.953090 15.956355 15.954482 15.954616 15.954407 15.954280 15.954857 18.407271 17.469242 17.475720 17.476745 2.338985 2.463535 2.550205 2.505630 2.451061 2.677867 2.659316 2.099361 2.841561 1.983758 1.592272 1.796993 1.783336 1.768926 1.637065 1.650763 1.812315 2.148599 1.575841 1.704833 1.724811 1.885022 1.628345 1.563468 1.302317 1.567174 1.416052 1.570825 1.548145 1.699479 1.721080 1.731879 1.627357 1.546275 1.623831 1.224235 1.347150 1.597946 1.303250 1.759123 1.506879 1.573077 2.198082 1.266663 1.586836 1.476932 2.126406 1.559030 1.835675 1.780054 1.609699 1.405729 1.890391 2.118880 1.795436 2.004134 2.162083 2.258134 1.968106 1.501979 2.110711 2.200479 2.366306 2.244168 2.309257 2.045617 2.079579 2.347310 2.131009 1.939882 2.325070 2.833444 1.408854 2.386907 2.003605 2.480089 2.680028 2.552882 1.737042 1.289257 1.822627 1.973390 1.524002 1.838478 1.921451 1.357515 1.700523 1.461238 1.495213 1.509487 1.548904 1.491323 1.985782 1.645261 1.592924 1.791012 1.462237 1.694560 1.931625 1.817964 1.521811 1.238033 1.583053 1.612485 1.827065 1.923003 1.873249 1.709781 1.898940 1.037780 2.038045 1.995424 1.205216 1.859353 1.529985 1.824160 1.804734 1.620828 1.681839 1.610969 1.587287 1.513308 1.649941 1.644871 1.492580 1.753859 1.738240 1.711837 1.739212 1.608550 1.913901 2.139062 1.891918 2.113233 1.907860 2.214459 1.760921 2.228086 2.086752 1.879394 2.046295 1.892618 1.895464 2.495519 1.694959 2.040908 2.140796 2.245096 2.096343 1.848687 2.276104 2.994411 2.246128 2.462196 2.387608 2.182315 2.088340 2.176664 2.277121 2.372649 2.524329 2.370400 2.623738 2.497416 2.569230 2.396189 2.463615 2.144176 2.423744 2.546827 2.450305 2.376420 2.356511 2.592613 2.566793 2.564339 2.575657 2.657745 2.678755 2.589299 2.631258 2.798841 2.681090 3.056489 2.928756 2.844883 2.894960 2.938383 2.666320 2.702288 2.880335 2.693891 2.891946 2.918316 2.898652 2.826217 2.848123 2.836599 2.926203 2.807358 2.790963 2.983675 2.951763 2.952859 2.922208 2.907905 2.997194 2.538817 3.047199 2.846878 2.848174 2.902183 2.981775 2.959387 2.678077 2.834928 2.920298 2.941561 2.924850 2.789010 2.832587 2.578060 2.961603 2.970735 2.899077 3.148610 3.564812 3.384052 3.181610 3.608444 4.132429 3.492528 3.855854 4.728109 4.610860 4.949284 4.874058 4.933268 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0.19563 0.50283 0.17771 0.51408 0.25556 0.49710 0.18867 0.50427 0.25400 0.50431 0.22219 0.50471 0.25738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.928919 -0.243288 -0.467078 -0.481834 -0.432524 -0.459433 -0.535585 -0.524932 -0.246408 -0.584692 -0.444810 -0.096041 -0.160761 -0.113782 -0.043065 -0.143348 -0.413016 -0.048371 -0.223944 -0.240014 -0.327155 -0.436069 0.509166 0.220993 -0.796900 0.324387 0.266021 0.241458 0.238566 0.247722 0.357808 0.230081 0.246888 0.373533 0.363401 0.361467 0.360137 0.276713 0.298602 0.319455 0.230363 0.314230 0.241729 0.273501 0.237909 0.00000 -1.01936918e+00 -3.76128632e+00 -1.75792187e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5910 -9.5602 -4.4682 10.8663 -124.8780 -168.6195 -156.6915 -6.1632 18.6291 13.7920 25.1850 -18.5565 -6.6285 -6.1632 18.6291 13.7920 -159.8489 -230.4434 -1.6439 20.2932 -151.7396 -100.2619 -6.4466 -36.0919 -4.4345 1.5836 -9855.6920 -3544.7175 -1301.2615 -4.9533 554.6308 -327.4554 301.5702 119.5941 381.8286 -2026.4367 -2237.6589 -873.4838 282.6970 -1.1668 -68.3750 0 -1653.0764327 7.417E-9 5.522E-5 18.7244017,-13.7963081,-4.9280935,-4.5821564,13.8502975,10.2540242 C01 [X(C14H20N2O8S1)] -1.0193692 -3.7612863 -1.7579219 @ -0.000196294 -0.000114534 0.000103535 0.000051876 -0.000056522 0.000054950 -0.000058959 0.000008724 -0.000020453 -0.000092405 0.000063200 -0.000039332 -0.000023266 -0.000020442 0.000086718 -0.000023692 -0.000025864 -0.000013442 0.000017263 0.000041145 -0.000044213 -0.000025429 -0.000001116 -0.000068871 0.000001350 0.000042316 -0.000004282 0.000060531 0.000028065 0.000086161 0.000120277 0.000063275 -0.000050458 0.000015452 -0.000028609 -0.000067857 0.000012279 0.000071597 0.000018021 0.000107152 -0.000051768 0.000071029 -0.000061324 0.000051499 -0.000057970 0.000061402 0.000063059 -0.000095344 0.000015245 -0.000016291 0.000029640 0.000281999 0.000205553 0.000040266 -0.000084072 -0.000064746 -0.000017582 -0.000107610 -0.000074307 0.000002755 0.000022671 0.000009598 0.000005638 0.000072495 0.000066368 -0.000000292 -0.000128794 -0.000065517 -0.000006961 0.000013996 -0.000038033 0.000064616 -0.000062179 -0.000050714 -0.000022303 -0.000009015 0.000010913 0.000017294 0.000018667 0.000003990 -0.000011817 -0.000024501 -0.000009128 0.000016394 -0.000000480 -0.000018153 -0.000016552 -0.000005715 0.000001903 0.000016634 -0.000015730 -0.000044735 -0.000007745 0.000006217 -0.000013972 -0.000000113 -0.000008744 0.000001203 -0.000002974 0.000016206 -0.000038219 0.000013856 0.000003827 -0.000028683 0.000004725 -0.000011171 0.000009088 -0.000040559 0.000011416 -0.000015490 -0.000019453 0.000003282 -0.000004562 0.000011477 0.000005070 0.000011514 -0.000003496 0.000010511 0.000002291 0.000009157 0.000001620 -0.000000180 -0.000007392 -0.000013085 -0.000009823 0.000002527 0.000003331 0.000025735 0.000006845 0.000009069 -0.000005071 -0.000020509 0.000009261 0.000015443 -0.000022268 356.2233999999998 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000229252 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H20N2O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2233999999998 0 1 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12425.inp" -scrdir="/scratch/" chk=000229252-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229252 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 32 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000083 0.069374 0.025669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.833748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2496.0824884660 298 692 298 99 99 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2233999999998 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.456665 0.000000 4.193395 4.245617 0.000000 6.147564 3.784959 2.824095 0.000000 4.637895 2.408243 4.297206 4.613169 0.000000 7.489605 3.729376 5.327586 2.782620 5.343316 0.000000 1.636615 4.901036 4.640318 6.745907 4.247207 8.203073 0.000000 1.627313 5.727270 4.571398 6.745079 6.109784 8.291945 2.862850 0.000000 7.052586 7.690736 10.123296 10.489771 9.271899 9.906407 8.079397 7.347437 0.000000 1.879794 3.096111 2.719673 4.287636 3.715510 5.694732 2.877832 2.780945 7.551562 0.000000 6.084708 6.773386 9.488906 10.070085 7.870034 9.662973 6.703327 6.787203 2.349519 6.804198 0.000000 2.827242 2.530393 2.426335 3.781168 2.384978 5.282584 3.041555 4.009600 8.520899 1.487757 7.503333 0.000000 4.114067 2.921161 1.465757 2.387629 2.973497 4.427678 4.436312 4.955553 9.579789 2.442515 8.779457 1.544837 0.000000 4.868677 2.475339 2.460889 1.467091 3.573330 2.991005 5.512879 5.641440 9.190389 3.004493 8.650977 2.537847 1.534481 0.000000 5.350789 1.482431 3.818855 2.499778 2.973093 2.482556 5.842079 6.418928 8.832975 3.658846 8.133722 2.968321 2.522300 1.544194 0.000000 3.564876 1.463685 3.793163 4.248842 1.457418 4.935287 3.637920 5.004044 8.024054 2.502921 6.818634 1.546121 2.528205 2.909723 2.466350 0.000000 6.394821 2.393567 5.015940 3.104222 4.341178 1.484830 7.094756 7.346640 8.642096 4.726387 8.242955 4.354416 3.902696 2.560401 1.537576 3.749316 0.000000 1.878188 4.437465 5.637557 7.001956 5.092726 7.684908 2.815595 2.855130 5.297583 2.944696 4.207378 3.852349 5.226490 5.584407 5.648482 3.880598 6.388796 0.000000 2.836545 4.916206 6.188683 7.289842 6.086907 7.727325 4.108177 3.217557 4.258983 3.540354 3.766801 4.701396 5.867106 5.923775 6.026574 4.735383 6.474113 1.403584 0.000000 2.823847 4.690909 6.493632 7.746438 4.979493 8.233940 3.018147 4.030775 5.389789 3.888654 3.727869 4.379316 5.870402 6.291841 6.071178 4.019100 6.842385 1.404216 2.468308 0.000000 4.151654 5.558730 7.463910 8.277831 6.870053 8.307289 5.228890 4.577877 2.901748 4.802028 2.496353 5.828699 7.002066 6.898310 6.760838 5.565238 6.989659 2.422491 1.409228 2.851648 0.000000 4.133613 5.357068 7.713998 8.679777 5.908055 8.779006 4.415696 5.172875 4.390500 5.057545 2.427304 5.566881 7.000707 7.213377 6.798007 4.965544 7.330179 2.408712 2.829849 1.406874 2.466213 0.000000 4.667003 5.756498 8.146776 8.924960 6.789223 8.813761 5.353950 5.405045 2.989949 5.441252 1.419419 6.199123 7.506593 7.488451 7.116366 5.662878 7.398817 2.789287 2.447719 2.458712 1.424204 1.423763 0.000000 7.089109 7.633049 10.343198 10.755327 8.991932 10.151906 7.890796 7.598526 1.262811 7.697351 1.404137 8.511743 9.683183 9.392658 8.895914 7.863809 8.800062 5.234327 4.477433 4.993570 3.072181 3.778699 2.546468 0.000000 8.486220 8.788767 11.751446 12.057789 10.067559 11.261150 9.155160 9.060413 2.455606 9.108991 2.453565 9.823961 11.012028 10.698662 10.071019 9.046884 9.904476 6.612241 5.966278 6.176223 4.572186 4.838886 3.836253 1.527627 0.000000 2.838139 3.437311 2.752566 4.561678 2.478415 6.251804 2.477339 4.046551 9.120051 2.159670 7.914476 1.108343 2.182601 3.488690 3.908252 2.153365 5.364753 4.114404 5.177644 4.473417 6.336873 5.770328 6.588961 9.023043 10.306075 0.000000 4.903467 3.302850 2.127130 2.602954 2.680113 4.604321 4.905614 5.853371 10.435811 3.400821 9.482721 2.173091 1.107691 2.160494 2.758661 2.815664 4.211541 6.017172 6.782582 6.478153 7.872701 7.608575 8.242694 10.450923 11.719845 2.442677 0.000000 4.510469 2.721401 2.692933 2.133967 4.260938 3.287078 5.461623 5.084350 8.433976 2.664208 8.116724 2.790033 2.174570 1.110832 2.171704 3.261718 2.753417 5.107911 5.221974 5.995239 6.198645 6.858671 6.952444 8.753551 10.113453 3.832507 3.082530 0.000000 5.988593 2.134598 4.133234 2.714751 2.680972 2.776820 6.215447 7.146117 9.752831 4.367515 8.885971 3.349141 2.768276 2.176416 1.111584 2.763360 2.195695 6.392275 6.925270 6.663558 7.660510 7.422754 7.888706 9.723162 10.836067 4.070395 2.539545 3.088210 0.000000 3.199075 2.023196 4.598911 5.254387 2.134163 5.733829 3.237320 4.754108 7.203728 2.690618 5.827928 2.203917 3.490530 3.848548 3.352399 1.104891 4.410209 3.089822 4.041071 2.996132 4.748406 3.892125 4.682558 6.945562 8.099773 2.607662 3.864668 3.976999 3.741898 0.000000 2.345805 3.871410 2.148883 4.107791 4.447240 5.887127 3.388235 2.644172 8.179502 1.045627 7.623683 2.071255 2.459674 3.077987 4.110485 3.371757 5.138225 3.695517 4.122737 4.772446 5.456601 5.956311 6.249953 8.439197 9.893741 2.592780 3.483716 2.649641 4.806277 3.704503 0.000000 6.922579 2.620615 5.938980 4.107326 4.464103 2.149152 7.513872 8.008612 8.563064 5.404063 8.058367 4.948751 4.703141 3.519978 2.188324 4.023539 1.106043 6.689355 6.798080 6.943209 7.131815 7.269052 7.357350 8.610016 9.585050 5.896357 4.891443 3.760566 2.551462 4.538891 5.958049 0.000000 6.103373 2.653036 5.107369 3.463765 4.908711 2.068844 7.028449 6.903551 7.847453 4.496619 7.687946 4.483631 4.174002 2.782905 2.177899 4.016200 1.101488 5.963673 5.832376 6.559173 6.301512 6.977194 6.857703 8.127371 9.284882 5.567924 4.729321 2.515006 3.106145 4.512174 4.869747 1.796168 0.000000 5.127462 4.716000 0.992722 2.342843 4.916464 5.051203 5.632773 5.395216 10.753487 3.566701 10.246401 3.276840 1.995203 2.524527 3.989209 4.492904 5.022169 6.506503 6.947228 7.396535 8.192008 8.572214 8.932237 11.035269 12.445976 3.674488 2.444145 2.810449 4.246352 5.381672 2.944436 6.014873 5.147925 0.000000 6.811254 3.979443 3.774869 1.000213 5.137105 1.953062 7.500056 7.415593 10.497050 4.931818 10.207019 4.510688 3.251870 2.002751 2.580727 4.738941 2.655784 7.466499 7.626089 8.196791 8.496060 9.009453 9.149661 10.799299 12.058026 5.379136 3.460631 2.460273 2.842722 5.698824 4.824117 3.651038 3.024402 3.282300 0.000000 5.253203 2.638053 5.256231 5.302900 0.990200 5.587429 4.818720 6.797426 9.198006 4.463836 7.680191 3.261280 3.890285 4.271083 3.357414 2.012156 4.507654 5.407157 6.382559 5.074836 6.987154 5.814509 6.730806 8.813603 9.774016 3.378533 3.586228 4.926458 2.995683 2.350274 5.284070 4.383345 5.124775 5.846208 5.697008 0.000000 8.118610 4.117388 5.832044 3.220738 5.413690 0.989555 8.680777 9.021530 10.613366 6.339806 10.241280 5.729541 4.842229 3.558723 2.850597 5.261806 2.042418 8.329352 8.473743 8.761885 9.029670 9.299616 9.426265 10.777621 11.822392 6.613570 4.797738 4.067757 2.762188 6.100480 6.576772 2.324487 2.878783 5.536284 2.449973 5.563464 0.000000 2.952524 5.177245 5.856998 6.994552 6.492673 7.584828 4.468592 2.853229 4.708920 3.424805 4.668604 4.785567 5.748090 5.735105 6.074656 5.085044 6.468838 2.174721 1.094269 3.452693 2.179375 3.923791 3.445434 5.170745 6.693946 5.335741 6.756725 4.897684 7.042434 4.591247 3.750555 6.942003 5.732095 6.537533 7.327060 6.908167 8.406699 0.000000 2.924252 4.801798 6.410060 7.813107 4.542776 8.477051 2.501220 4.294438 6.435104 4.033593 4.617456 4.214152 5.754890 6.390551 6.157852 3.854880 7.111219 2.172008 3.450552 1.094967 3.945937 2.191796 3.462108 5.948484 7.025729 4.061927 6.210372 6.267183 6.589037 2.859005 4.920081 7.198392 6.984904 7.352816 8.344787 4.628559 8.917931 4.341254 0.000000 5.019134 6.221840 8.089788 8.737472 7.757131 8.601346 6.221725 5.215874 2.180335 5.527227 2.738556 6.639918 7.688377 7.426786 7.318183 6.406768 7.354702 3.421527 2.182759 3.942337 1.090829 3.449986 2.177763 2.774714 4.294000 7.232860 8.611003 6.624104 8.283228 5.666187 6.078282 7.503244 6.549458 8.743035 8.868833 7.875023 9.373577 2.528682 5.036664 0.000000 4.990938 5.906853 8.493131 9.403240 6.205297 9.397831 4.982981 6.116314 4.900195 5.916299 2.640972 6.231354 7.687011 7.940380 7.383434 5.471218 7.924697 3.405960 3.926970 2.167406 3.460382 1.097185 2.189582 4.041913 4.794050 6.339812 8.181846 7.690081 7.896216 4.368169 6.856060 7.739940 7.670424 9.364050 9.725636 5.963520 9.834340 5.020824 2.523125 4.355461 0.000000 6.551568 7.102104 9.991880 10.577505 7.972346 10.133482 6.944377 7.390347 3.221973 7.324546 1.023211 7.870110 9.200659 9.141768 8.516517 7.067403 8.680257 4.707392 4.522540 3.936550 3.378193 2.532339 2.074975 2.066618 2.506948 8.196411 9.814798 8.707839 9.173434 6.027522 8.204806 8.402281 8.228817 10.779569 10.730378 7.680945 10.636989 5.502189 4.647438 3.743931 2.295424 0.000000 8.737695 9.417401 12.246288 12.749032 10.496984 12.103125 9.280384 9.288124 3.172771 9.556486 2.767133 10.265350 11.539510 11.352989 10.759086 9.525980 10.711961 6.879210 6.348131 6.325679 4.999234 4.966345 4.132095 2.186705 1.105848 10.645834 12.228960 10.792203 11.491820 8.520750 10.345400 10.407483 10.127059 12.993735 12.815380 10.201423 12.655183 7.127443 7.095941 4.831952 4.782149 2.575037 0.000000 9.234276 9.477476 12.393429 12.598180 10.914953 11.694608 10.020626 9.692649 2.565376 9.787621 3.372058 10.576521 11.695002 11.284601 10.687381 9.838415 10.399356 7.381425 6.580895 7.085798 5.171941 5.797385 4.669428 2.147127 1.099105 11.120567 12.446382 10.634355 11.500191 8.938572 10.518347 10.092507 9.708535 13.042756 12.540843 10.644099 12.287418 7.183781 7.988761 4.679633 5.842741 3.576085 1.791291 0.000000 8.743047 8.552780 11.824562 11.955370 9.794720 10.984598 9.319014 9.485640 3.187638 9.234869 2.751485 9.802598 10.965964 10.608551 9.834871 8.874263 9.620175 6.872500 6.356574 6.307356 5.009015 4.943518 4.122025 2.188636 1.105822 10.297830 11.598297 10.108758 10.529279 7.941650 10.083940 9.187048 9.084727 12.504457 11.914575 9.403939 11.470421 7.149514 7.078723 4.856428 4.750096 2.544272 1.790888 1.792176 0.000000 C14H20N2O8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2233999999998 AuxInfo=1/0/N:25,21,22,19,20,17,24,23,18,15,12,14,13,16,11,10,6,9,4,3,5,7,8,2,1/E:(2,3)(4,5)(22,23)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,18.1,22.1,23.1/rA:45SOOOOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;;s1;;s10;s3s12;s4s13;s2s14;s2s5s12;s6s15;s1;s18;s18;s19;s20;s11s21s22;s9s11;s24;s12;s13;s14;s15;s16;s10;s17;s17;s3;s4;s5;s6;s19;s20;s21;s22;s11;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2786602 0.1026762 0.0867659 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= 18915 NPrTT= 95850 LenC2= 15237 LenP2D= 45961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 273 273 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1652.27805127546 -1651.48917757400 0.788873701459 -1651.90467138751 -0.415493813509 -1649.97309617596 1.931575211551 -1652.74534025097 -2.772244075010 -1652.85460047826 -0.109260227298 -1653.06045523771 -0.205854759442 -1653.05721474171 0.003240496001 -1653.07303731585 -0.015822574142 -1653.07618876623 -0.003151450383 -1653.07636647764 -0.000177711406 -1653.07641022410 -0.000043746460 -1653.07641781950 -0.000007595399 -1653.07641449405 0.000003325442 -1653.07641655880 -0.000002064749 -1653.07641490844 0.000001650364 -1653.07641751785 -0.000002609409 -1653.07641784654 -0.000000328690 -1653.07641786039 -0.000000013851 -1653.07641786251 -0.000000002122 -1653.07641786266 -0.000000000149 -1653.07641786260 0.000000000055 -1653.07641786 22 1.646365796411e+03 -8.876806277986e+03 3.081281575247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.19D+02 7.74D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.64D+02 3.75D+00. 135 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.58D-01 1.26D-01. 135 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.45D-04 1.85D-03. 109 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.83D-08 1.67D-05. 12 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 5.20D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.55D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.323 -36.497 200.807 -8.077 -2.459 196.080 425.766 -70.706 355.726 -7.326 -26.407 465.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6442.200S Fri Jan 5 19:31:15 2018 -88.29658 -18.79976 -18.78887 -18.78680 -18.76873 -18.76413 -18.76333 -18.76119 -18.76077 -14.06671 -14.02930 -10.03098 -10.01555 -9.98488 -9.97027 -9.96993 -9.96553 -9.95990 -9.95903 -9.95278 -9.94151 -9.93963 -9.93806 -9.92648 -9.92278 -7.88770 -5.90753 -5.90592 -5.90481 -0.98927 -0.97480 -0.97129 -0.96376 -0.94818 -0.92956 -0.92358 -0.88827 -0.87723 -0.83478 -0.80724 -0.73127 -0.72640 -0.71137 -0.70922 -0.68689 -0.64811 -0.63435 -0.59833 -0.59170 -0.57815 -0.57283 -0.54011 -0.52488 -0.51409 -0.50135 -0.49767 -0.48709 -0.47820 -0.46005 -0.45452 -0.45086 -0.43374 -0.43082 -0.42900 -0.42778 -0.41991 -0.40958 -0.40431 -0.40171 -0.39921 -0.38904 -0.38368 -0.37956 -0.37541 -0.36820 -0.36480 -0.36247 -0.35177 -0.34463 -0.33905 -0.33574 -0.32491 -0.30409 -0.29863 -0.29525 -0.28652 -0.26539 -0.25928 -0.25577 -0.25431 -0.24665 -0.24288 -0.23935 -0.23624 -0.23020 -0.22671 -0.22522 -0.22463 -0.21572 -0.08704 -0.08165 -0.06601 -0.04197 -0.01182 -0.00929 -0.00131 0.01313 0.02179 0.02723 0.04300 0.05818 0.07502 0.07885 0.08112 0.08877 0.09264 0.09621 0.10556 0.11227 0.11494 0.11793 0.12315 0.12710 0.13107 0.13746 0.14247 0.14987 0.15094 0.15364 0.15427 0.16166 0.16329 0.16494 0.16644 0.18119 0.18607 0.19140 0.19809 0.20107 0.21254 0.22858 0.23336 0.24080 0.24972 0.25304 0.25523 0.25876 0.26103 0.28053 0.28405 0.28587 0.29505 0.30559 0.30887 0.31199 0.31946 0.32465 0.32846 0.33693 0.33960 0.35161 0.35490 0.36303 0.36769 0.37089 0.37562 0.38443 0.38827 0.39012 0.39764 0.40207 0.41262 0.41379 0.41800 0.43078 0.43546 0.45039 0.45814 0.47288 0.47923 0.48473 0.48651 0.49348 0.49615 0.51059 0.52684 0.55117 0.55720 0.57346 0.58454 0.59189 0.59474 0.60279 0.61233 0.61943 0.62251 0.63068 0.64548 0.65043 0.66043 0.67068 0.68993 0.69036 0.70189 0.72068 0.74264 0.74722 0.76294 0.76880 0.77729 0.79167 0.80586 0.81066 0.81271 0.82540 0.82923 0.83399 0.84482 0.84754 0.86155 0.87794 0.88937 0.89590 0.90992 0.91192 0.91880 0.92934 0.93487 0.94752 0.96614 0.97923 0.98844 0.99360 1.00170 1.00619 1.03021 1.03242 1.03878 1.04705 1.05499 1.06481 1.08593 1.09538 1.10156 1.12345 1.15198 1.16330 1.17798 1.19238 1.20828 1.21560 1.23928 1.25113 1.28762 1.31080 1.35231 1.36695 1.37406 1.39283 1.42918 1.46561 1.47616 1.57725 1.62353 1.65432 1.69434 1.73438 1.74461 1.83607 5.07102 5.10773 5.16904 7.43302 22.26259 22.38849 22.39652 22.51146 22.52479 22.55063 22.55560 22.59202 22.59331 22.60462 22.63409 22.65640 22.69458 22.75394 31.46896 31.48173 41.43458 41.43875 41.45099 41.48545 41.51033 41.52055 41.54065 41.56633 191.68098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.928888 -0.243324 -0.467060 -0.481892 -0.432612 -0.459462 -0.535579 -0.524915 -0.246434 -0.584623 -0.444798 -0.096124 -0.160907 -0.113652 -0.042934 -0.143156 -0.412983 -0.048430 -0.223790 -0.240031 -0.327284 -0.435901 0.509016 0.221089 -0.796879 0.324354 0.266010 0.241443 0.238499 0.247694 0.357843 0.230065 0.246864 0.373536 0.363401 0.361474 0.360127 0.276674 0.298610 0.319537 0.230308 0.314225 0.241713 0.273491 0.237910 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 O O N N C C C C C C C C C C C C C C 0.928888 -0.243324 -0.093525 -0.118491 -0.071139 -0.099335 -0.535579 -0.524915 -0.246434 -0.226780 -0.130573 0.228231 0.105103 0.127791 0.195565 0.104538 0.063947 -0.048430 0.052884 0.058580 -0.007747 -0.205594 0.509016 0.221089 -0.043766 0.00000 -1.12904329e+00 3.22388208e+00 2.57043101e+00 2.85322760e+02 -3.64967091e+01 2.00806705e+02 -8.07685632e+00 -2.45915241e+00 1.96079529e+02 -85.4989 -6.8698 -6.5110 -3.4074 -0.0014 -0.0004 0.0017 6.5747 9.3807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -85.4928 5.4342 7.9184 32.4462 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