Gaussian 09 GINC-KIMIK2027 CBGUSER 000210930 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.66509999999977 0 1 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13583.inp" -scrdir="/scratch/" chk=000210930.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 000210930 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 19 11 12 6 7 8 10 13 14 22 23 9 24 25 11 26 27 12 28 29 10 30 31 32 33 34 35 36 37 15 16 17 18 19 38 20 39 22 40 23 41 21 21 42 43 44 45 1.7327 1.4429 1.441 1.5016 1.5007 1.5015 1.4921 1.4236 1.4218 1.3615 1.3586 1.5376 1.112 1.1127 1.5364 1.1126 1.111 1.5379 1.1112 1.1103 1.5369 1.1104 1.1063 1.1215 1.1107 1.1041 1.1048 1.1043 1.1039 1.4135 1.4139 1.4128 1.4108 1.3903 1.0937 1.3938 1.0894 1.3982 1.0881 1.401 1.0854 1.3945 1.3997 1.0915 1.0873 1.0972 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 11 6 6 7 10 10 13 22 3 3 3 9 9 24 3 3 3 11 11 26 3 3 3 12 12 28 6 6 6 10 10 30 4 4 4 9 9 32 2 2 2 7 7 34 2 2 2 8 8 36 4 4 15 4 4 17 13 13 19 13 13 20 14 14 22 14 14 23 1 1 15 16 16 21 19 19 20 5 5 17 5 5 18 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 7 8 8 13 14 14 23 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 15 16 16 17 18 18 19 38 38 20 39 39 22 40 40 23 41 41 15 21 21 21 42 42 20 43 43 17 44 44 18 45 45 112.2174 111.3869 110.3901 109.6781 118.2724 118.971 122.3557 117.5564 110.3689 113.0381 108.1474 109.342 109.37 106.4458 108.7187 108.4727 112.8797 109.682 109.7681 107.2746 108.5475 112.9451 108.5316 109.6469 109.6837 107.4464 111.2199 109.9321 109.5604 109.8916 110.6409 105.4376 111.9371 108.3352 109.6227 109.8219 111.1071 105.7965 110.4615 102.5095 109.0877 112.2651 111.9505 110.1378 110.5717 109.0364 102.493 111.7374 112.1903 110.4046 119.3775 121.2372 119.3716 120.362 121.0344 118.5471 118.5225 120.7694 120.707 120.1131 120.5077 119.3716 118.707 120.9448 120.3321 118.6046 121.4089 119.9804 118.2845 118.6692 123.0457 121.1135 119.4803 119.4039 117.8181 121.1253 121.0563 123.2454 115.8198 120.9339 123.3378 115.8807 120.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 13 14 14 14 10 10 14 14 10 10 13 13 23 23 22 22 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 16 16 4 4 15 15 4 4 18 18 4 4 17 17 13 13 38 38 13 13 39 39 14 14 40 40 14 14 41 41 1 1 15 15 16 16 42 42 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 22 22 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 7 34 35 8 36 37 9 24 25 9 24 25 11 26 27 11 26 27 12 28 29 12 28 29 9 32 33 9 32 33 15 16 15 16 17 18 17 18 17 44 18 45 10 30 31 10 30 31 10 30 31 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 32 33 4 32 33 4 32 33 19 38 19 38 20 39 20 39 22 40 22 40 23 41 23 41 1 21 1 21 21 42 21 42 5 44 5 44 5 45 5 45 20 43 20 43 19 43 19 43 -58.6667 -178.4701 64.7899 58.757 -64.4701 178.5157 -72.0931 50.7136 168.3031 165.808 -71.3853 46.2042 178.4351 59.2177 -59.5196 -59.0554 -178.2727 62.9899 -177.9221 60.2645 -58.7668 58.9781 -62.8352 178.1334 -70.8102 50.4274 165.4273 102.096 -136.6664 -21.6665 -27.9565 150.6869 159.3916 -21.965 147.8007 -29.4245 -39.5967 143.1781 0.0548 -179.5931 -0.3685 179.9371 -60.0339 61.907 177.3324 175.0244 -63.0346 52.3908 58.8279 -179.2312 -63.8057 58.0272 171.7664 -63.7551 176.485 -69.7758 54.7027 -65.8902 47.8491 172.3276 -58.0839 63.5637 -171.8261 65.724 -172.6285 -48.0183 -176.5129 -54.8654 69.7448 164.499 44.1238 -72.576 42.5346 -77.8407 165.4595 -73.4923 166.1324 49.4326 179.6153 -0.7569 0.9463 -179.4258 179.8618 -1.1461 -1.4948 177.4973 -177.6669 0.8759 -0.3735 178.1693 177.3616 -3.5409 0.0871 179.1847 -179.6236 0.0861 0.7483 -179.542 1.0173 -179.5463 -177.9862 1.4501 0.3138 179.9443 -178.2382 1.3923 0.2978 179.9778 -178.813 0.867 179.1382 -0.6877 -0.5704 179.6037 0.0093 179.8354 -179.4275 0.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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= 17391 NPrTT= 87284 LenC2= 15078 LenP2D= 47049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00397 0.00503 0.00573 0.00640 0.00752 0.00851 0.01096 0.01317 0.01838 0.01878 0.01937 0.01973 0.01993 0.02017 0.02046 0.02055 0.02098 0.02118 0.02122 0.02129 0.02142 0.02149 0.02155 0.02168 0.02196 0.02279 0.02792 0.03095 0.04120 0.04277 0.04368 0.04756 0.04907 0.05036 0.05239 0.05406 0.05485 0.05760 0.06161 0.06237 0.06461 0.08035 0.08582 0.08627 0.08848 0.08966 0.09371 0.09604 0.10808 0.11617 0.11730 0.12319 0.12922 0.13100 0.13313 0.15133 0.15598 0.15828 0.15984 0.15999 0.16004 0.16009 0.16037 0.16100 0.16137 0.18334 0.20604 0.21376 0.21835 0.22023 0.22158 0.22419 0.22470 0.22847 0.23707 0.24548 0.24856 0.25320 0.26594 0.27069 0.27559 0.28456 0.28807 0.30140 0.31077 0.31259 0.31810 0.32179 0.32311 0.32371 0.32445 0.32481 0.32499 0.32590 0.32730 0.32818 0.33070 0.33200 0.33226 0.33259 0.33278 0.33952 0.34004 0.34016 0.34530 0.34654 0.34712 0.34961 0.35127 0.35343 0.35698 0.37910 0.38224 0.39870 0.41077 0.41272 0.41674 0.42783 0.44214 0.44539 0.45291 0.45931 0.46583 0.47154 0.48881 0.51276 0.52253 0.66948 RFO step: Lambda=-1.24342585D-08. 1 2 0.00022791 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A81 A82 A83 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 3.46232 2.78261 2.77951 2.81064 2.81614 2.81335 2.81047 2.69160 2.68442 2.58879 2.58310 2.91942 2.11272 2.09456 2.90612 2.08843 2.11527 2.90508 2.11455 2.09129 2.92007 2.08942 2.09302 2.08920 2.08393 2.08250 2.09868 2.10121 2.08354 2.69600 2.69781 2.69416 2.69234 2.65483 2.06455 2.65887 2.06549 2.66107 2.06603 2.66513 2.06764 2.65506 2.67613 2.06978 2.06467 2.07135 2.07180 1.90991 1.96646 1.95928 1.91664 2.07426 2.07078 2.13790 2.01972 1.96271 1.94474 1.87802 1.91263 1.90164 1.86048 1.92481 1.91368 1.93304 1.90277 1.90466 1.88419 1.92055 1.94641 1.90127 1.89950 1.90968 1.88588 1.93552 1.92146 1.90731 1.91289 1.92640 1.85877 1.99553 1.91700 1.88055 1.88881 1.92504 1.85169 1.94033 1.84322 1.91770 1.93703 1.91676 1.90746 1.93866 1.91570 1.84396 1.91145 1.93967 1.91342 2.10351 2.11467 2.06374 2.13182 2.11380 2.03654 2.07989 2.11963 2.08366 2.10686 2.09114 2.08495 2.08392 2.10841 2.09042 2.08548 2.11399 2.08337 2.05770 2.07073 2.15475 2.12018 2.08170 2.08114 2.04052 2.11800 2.12456 2.17119 2.01857 2.09333 2.16952 2.01972 2.09390 -1.01410 -3.11652 1.11143 1.02217 -1.09423 3.12730 -1.37826 0.77709 2.81066 2.73017 -1.39767 0.63590 3.09233 0.99694 -1.08062 -0.99290 -3.08830 1.11734 -3.08192 1.09155 -0.98841 0.99923 -1.11048 3.09274 -1.21168 0.91532 2.92494 1.95367 -2.20252 -0.19290 -0.37906 2.70738 2.73782 -0.45893 2.49939 -0.59181 -0.61754 2.57445 0.00167 -3.12441 -0.00474 -3.13614 -1.13221 0.98779 3.02349 2.97782 -1.18536 0.85034 0.94832 3.06832 -1.17917 1.00982 3.05590 -1.11626 3.11178 -1.12532 0.98571 -1.11730 0.92879 3.03981 -1.02538 1.09350 -3.07300 1.11227 -3.05203 -0.93535 -3.11378 -0.99490 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0.00003 -0.00006 0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00003 0.00007 0.00001 -0.00005 0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00009 -0.00003 -0.00003 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00006 0.00008 0.00007 -0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00002 0.00014 0.00012 0.00011 -0.00009 -0.00010 -0.00011 -0.00015 -0.00015 -0.00016 0.00011 0.00008 0.00005 0.00018 0.00015 0.00012 0.00005 0.00015 0.00009 -0.00021 -0.00010 -0.00016 0.00002 0.00016 0.00028 0.00042 0.00005 0.00034 -0.00021 0.00008 0.00004 0.00003 -0.00009 -0.00017 -0.00016 -0.00009 -0.00010 -0.00012 -0.00006 -0.00006 -0.00015 -0.00008 -0.00009 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00006 0.00004 0.00003 -0.00010 -0.00009 -0.00008 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 0.00006 -0.00003 0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00008 -0.00004 0.00008 0.00007 -0.00005 -0.00007 -0.00011 -0.00009 0.00002 0.00005 0.00011 0.00014 -0.00016 -0.00013 -0.00015 -0.00004 0.00012 0.00024 0.00001 0.00004 0.00002 0.00006 0.00002 0.00004 -0.00001 0.00002 0.00008 0.00010 0.00006 0.00007 0.00000 0.00009 -0.00011 -0.00003 0.00003 -0.00002 -0.00001 -0.00006 -0.00002 0.00003 -0.00005 0.00000 3.46242 2.78262 2.77951 2.81064 2.81612 2.81332 2.81043 2.69161 2.68436 2.58880 2.58311 2.91941 2.11270 2.09456 2.90612 2.08842 2.11526 2.90507 2.11455 2.09128 2.92008 2.08943 2.09301 2.08920 2.08395 2.08250 2.09869 2.10123 2.08354 2.69601 2.69782 2.69418 2.69235 2.65485 2.06456 2.65888 2.06549 2.66108 2.06604 2.66514 2.06765 2.65507 2.67614 2.06978 2.06468 2.07135 2.07181 1.90990 1.96643 1.95929 1.91659 2.07428 2.07072 2.13793 2.01970 1.96273 1.94471 1.87801 1.91262 1.90166 1.86050 1.92477 1.91368 1.93303 1.90280 1.90467 1.88420 1.92051 1.94645 1.90125 1.89953 1.90967 1.88589 1.93553 1.92142 1.90728 1.91296 1.92636 1.85880 1.99560 1.91700 1.88049 1.88885 1.92500 1.85166 1.94034 1.84321 1.91772 1.93701 1.91675 1.90746 1.93865 1.91571 1.84394 1.91145 1.93968 1.91344 2.10345 2.11476 2.06372 2.13179 2.11384 2.03651 2.07991 2.11963 2.08364 2.10687 2.09117 2.08490 2.08393 2.10840 2.09041 2.08548 2.11401 2.08334 2.05770 2.07072 2.15476 2.12019 2.08167 2.08116 2.04050 2.11802 2.12456 2.17119 2.01858 2.09331 2.16953 2.01973 2.09387 -1.01404 -3.11644 1.11150 1.02214 -1.09425 3.12727 -1.37821 0.77712 2.81069 2.73031 -1.39755 0.63601 3.09223 0.99683 -1.08073 -0.99305 -3.08845 1.11717 -3.08181 1.09163 -0.98836 0.99941 -1.11033 3.09286 -1.21163 0.91547 2.92503 1.95346 -2.20262 -0.19306 -0.37904 2.70754 2.73810 -0.45851 2.49944 -0.59147 -0.61775 2.57453 0.00171 -3.12439 -0.00483 -3.13631 -1.13237 0.98769 3.02339 2.97770 -1.18542 0.85027 0.94817 3.06823 -1.17925 1.00985 3.05592 -1.11625 3.11180 -1.12532 0.98570 -1.11724 0.92883 3.03985 -1.02548 1.09341 -3.07308 1.11221 -3.05209 -0.93539 -3.11382 -0.99493 1.12177 2.92385 0.78139 -1.23710 0.79882 -1.34363 2.92106 -1.24310 2.89763 0.87914 3.11338 -0.03119 0.02522 -3.11935 -3.11968 -0.00167 -0.03188 3.08613 -3.09750 0.01240 -0.00447 3.10543 3.09522 -0.07471 0.00165 3.11491 3.13910 -0.00318 0.00042 3.14133 0.01642 3.13834 -3.10168 0.02025 0.00294 3.12841 -3.10730 0.01818 0.00320 3.13428 -3.11056 0.02052 3.12830 0.00200 -0.01260 -3.13890 0.00591 3.13214 -3.11602 0.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000849 0.000228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.915542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 19 11 12 6 7 8 10 13 14 22 23 9 24 25 11 26 27 12 28 29 10 30 31 32 33 34 35 36 37 15 16 17 18 19 38 20 39 22 40 23 41 21 21 42 43 44 45 1.8322 1.4725 1.4709 1.4873 1.4902 1.4888 1.4872 1.4243 1.4205 1.3699 1.3669 1.5449 1.118 1.1084 1.5379 1.1051 1.1194 1.5373 1.119 1.1067 1.5452 1.1057 1.1076 1.1056 1.1028 1.102 1.1106 1.1119 1.1026 1.4267 1.4276 1.4257 1.4247 1.4049 1.0925 1.407 1.093 1.4082 1.0933 1.4103 1.0941 1.405 1.4161 1.0953 1.0926 1.0961 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 11 6 6 7 10 10 13 22 3 3 3 9 9 24 3 3 3 11 11 26 3 3 3 12 12 28 6 6 6 10 10 30 4 4 4 9 9 32 2 2 2 7 7 34 2 2 2 8 8 36 4 4 15 4 4 17 13 13 19 13 13 20 14 14 22 14 14 23 1 1 15 16 16 21 19 19 20 5 5 17 5 5 18 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 7 8 8 13 14 14 23 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 15 16 16 17 18 18 19 38 38 20 39 39 22 40 40 23 41 41 15 21 21 21 42 42 20 43 43 17 44 44 18 45 45 109.4296 112.6701 112.2587 109.8152 118.8461 118.6468 122.4924 115.7213 112.455 111.4255 107.6028 109.5856 108.9562 106.5979 110.2833 109.646 110.7548 109.0206 109.1288 107.956 110.0395 111.521 108.935 108.8334 109.4164 108.0528 110.8972 110.0915 109.281 109.6007 110.3744 106.4995 114.3353 109.8358 107.7473 108.2211 110.2969 106.0941 111.1727 105.6086 109.8762 110.9838 109.8222 109.2893 111.0768 109.7615 105.6512 109.5182 111.1347 109.6311 120.522 121.1614 118.2437 122.1443 121.1116 116.6851 119.1687 121.4459 119.3851 120.7142 119.8132 119.4589 119.3996 120.8033 119.7723 119.4891 121.1228 119.3683 117.8977 118.6439 123.4584 121.4773 119.2725 119.2408 116.9133 121.3525 121.7282 124.4 115.6553 119.9388 124.3042 115.7215 119.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 13 13 13 14 14 14 10 10 14 14 10 10 13 13 23 23 22 22 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 16 16 4 4 15 15 4 4 18 18 4 4 17 17 13 13 38 38 13 13 39 39 14 14 40 40 14 14 41 41 1 1 15 15 16 16 42 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 22 22 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 7 34 35 8 36 37 9 24 25 9 24 25 11 26 27 11 26 27 12 28 29 12 28 29 9 32 33 9 32 33 15 16 15 16 17 18 17 18 17 44 18 45 10 30 31 10 30 31 10 30 31 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 32 33 4 32 33 4 32 33 19 38 19 38 20 39 20 39 22 40 22 40 23 41 23 41 1 21 1 21 21 42 21 42 5 44 5 44 5 45 5 45 20 43 20 43 19 43 19 -58.1036 -178.5637 63.6801 58.5659 -62.6945 179.1811 -78.9682 44.524 161.0391 156.4273 -80.0805 36.4346 177.1774 57.1202 -61.9147 -56.8891 -176.9463 64.0187 -176.581 62.5413 -56.632 57.2518 -63.6259 177.2008 -69.424 52.444 167.5869 111.937 -126.195 -11.0521 -21.7187 155.1216 156.8653 -26.2945 143.2044 -33.9082 -35.3823 147.5051 0.0957 -179.0157 -0.2718 -179.6878 -64.8711 56.596 173.2331 170.6166 -67.9164 48.7207 54.3346 175.8016 -67.5612 57.8584 175.0902 -63.9568 178.2919 -64.4762 56.4768 -64.0163 53.2155 174.1685 -58.75 62.653 -176.0697 63.7283 -174.8686 -53.5914 -178.4067 -57.0037 64.2735 167.5207 44.7721 -70.8811 45.7658 -76.9828 167.3641 -71.2249 166.0265 50.3733 178.3788 -1.791 1.4479 -178.7218 -178.7383 -0.0909 -1.8281 176.8193 -177.4804 0.7024 -0.2471 177.9357 177.3515 -4.2785 0.0876 178.4576 179.8566 -0.1848 0.0228 179.9814 0.9398 179.8115 -177.7124 1.1593 0.1635 179.2392 -178.0383 1.0375 0.1833 179.5759 -178.2155 1.1771 179.2365 0.116 -0.7218 -179.8423 0.34 179.4569 -178.5321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.66509999999977 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816554 0.000000 4.994523 2.859280 0.000000 5.133454 6.574724 4.219630 0.000000 9.085374 10.680966 8.074982 4.246129 0.000000 5.959639 4.263915 1.501551 3.849707 7.246768 0.000000 4.149068 2.447937 1.500732 4.657821 8.744032 2.479988 0.000000 5.996909 2.449241 1.501538 5.584772 9.253267 2.465836 2.454468 0.000000 5.577967 5.233235 2.495195 2.510323 5.932526 1.537582 3.077141 3.813834 0.000000 5.327415 5.574499 2.977485 1.492089 5.127358 2.537081 3.771529 4.234584 1.536879 0.000000 3.556257 1.442889 2.468329 5.531554 9.741228 3.820765 1.536403 2.871875 4.417360 4.751950 0.000000 5.560271 1.440973 2.467532 6.312887 10.189697 3.811527 2.868683 1.537870 4.945940 5.117789 2.393886 0.000000 3.998932 6.377750 4.474324 1.423592 5.162163 4.422584 4.467470 5.920312 3.152759 2.503035 5.138679 6.412311 0.000000 6.413751 7.937704 5.449344 1.421818 2.824990 4.838796 5.998182 6.744686 3.451442 2.510585 6.937215 7.576214 2.492922 0.000000 2.686683 5.273827 3.895330 2.449274 6.477221 4.311959 3.660994 5.259857 3.436467 2.891049 3.993287 5.463250 1.413520 3.743228 0.000000 4.503590 7.523322 5.728923 2.472502 5.122090 5.570329 5.520933 7.208290 4.191326 3.762797 6.193385 7.700640 1.413881 2.953637 2.440813 0.000000 6.765723 8.943014 6.643649 2.459355 2.428094 6.180070 7.099763 7.944519 4.794170 3.749043 7.879850 8.630270 3.011712 1.412841 4.263045 3.033034 0.000000 7.586415 8.486547 5.770096 2.465820 2.429141 4.838465 6.491429 6.946999 3.556616 2.943492 7.612429 7.994996 3.702580 1.410813 4.902094 4.137185 2.427259 0.000000 1.732727 5.596245 4.820663 3.710331 7.486252 5.391640 4.194855 6.114753 4.600431 4.257784 4.218887 6.090282 2.409927 4.884181 1.390293 2.770955 5.182682 6.099513 0.000000 3.986941 7.726592 6.380454 3.741784 6.383279 6.438339 5.874629 7.835083 5.194588 4.894604 6.318296 8.131789 2.432925 4.334822 2.806755 1.393796 4.260660 5.528977 2.392774 0.000000 2.695411 6.869367 6.011800 4.250135 7.484347 6.383115 5.312659 7.372122 5.388967 5.119321 5.454224 7.430748 2.826613 5.160909 2.447822 2.432693 5.219722 6.399468 1.394463 1.399694 0.000000 8.148629 10.246597 7.835285 3.724608 1.361470 7.224460 8.376408 9.087311 5.847392 4.872467 9.222139 9.856608 4.378735 2.418403 5.658484 4.232854 1.398168 2.758666 6.549248 5.399702 6.476936 0.000000 8.816344 9.868809 7.142531 3.729967 1.358630 6.167922 7.891460 8.267560 4.930311 4.310339 9.006117 9.329469 4.862215 2.417784 6.136437 5.053483 2.756738 1.400973 7.269307 6.411076 7.425324 2.326141 0.000000 6.520922 4.527860 2.190417 4.669347 7.889592 1.111957 2.712760 2.856481 2.175581 3.494352 4.159040 4.251875 5.144722 5.590694 5.059273 6.140700 6.957948 5.463333 5.998392 6.933291 6.890392 7.953885 6.745399 0.000000 6.803988 4.793322 2.129224 4.211642 7.168224 1.112722 3.420873 2.581077 2.176513 2.768304 4.591628 4.020613 5.046589 5.002965 5.037305 6.250379 6.356881 4.797416 6.227876 7.239055 7.251557 7.280262 6.027962 1.781903 0.000000 3.596364 3.403926 2.132635 3.952068 8.066378 2.705952 1.112584 3.414590 2.699532 3.372035 2.179405 3.861040 3.561605 5.299331 2.829839 4.493374 6.331138 5.906852 3.316015 4.806468 4.317884 7.626937 7.296128 2.993427 3.753800 0.000000 4.948074 2.757857 2.187035 5.454365 9.393766 2.775323 1.111032 2.770856 3.545079 4.551735 2.179353 3.321004 5.286436 6.725155 4.594934 6.213824 7.890438 7.077296 5.022768 6.525284 6.003451 9.120665 8.459738 2.542348 3.724962 1.790634 0.000000 6.672888 2.756843 2.188699 6.318697 9.904053 2.764177 2.770863 1.111226 4.244429 4.970094 3.322288 2.179226 6.641051 7.445208 6.031251 7.848742 8.711071 7.528048 6.811783 8.446245 7.999188 9.823649 8.838015 2.707948 2.915535 3.788891 2.625033 0.000000 6.732964 3.402386 2.132422 5.660724 8.996786 2.684321 3.412829 1.110333 4.009277 4.217413 3.861635 2.179032 6.227711 6.674306 5.715438 7.572162 7.878659 6.745277 6.724027 8.341451 7.988159 8.925192 7.985647 3.217445 2.319737 4.244535 3.787117 1.790949 0.000000 4.908048 5.135496 2.763100 2.643356 6.309520 2.181994 2.759792 4.204829 1.110361 2.180857 4.096560 5.157042 2.766951 3.722775 2.949717 3.623191 4.932087 4.070773 3.891105 4.433179 4.568230 6.074596 5.431613 2.532916 3.099173 2.048694 3.175712 4.567765 4.648339 0.000000 6.550334 6.217861 3.450796 2.888761 5.509026 2.174214 4.030445 4.623379 1.106343 2.187407 5.448688 5.890141 3.711284 3.407594 4.296124 4.515765 4.797609 3.114469 5.433196 5.622062 6.038625 5.649157 4.378561 2.456425 2.531310 3.639439 4.303704 4.902445 4.704659 1.763771 0.000000 4.671878 4.778221 2.504931 2.130022 5.971776 2.667535 3.329901 3.678008 2.188334 1.121531 4.010228 4.295726 2.711278 3.320554 2.554318 4.113068 4.347856 3.953337 3.891684 5.046030 4.981545 5.562064 5.272515 3.730775 2.925630 3.088999 4.280494 4.576482 3.709258 2.646927 3.103098 0.000000 6.331774 6.196716 3.530213 2.138502 4.775967 2.907870 4.596490 4.527100 2.196634 1.110734 5.564295 5.508155 3.413816 2.597067 3.905598 4.594284 3.831871 2.628896 5.291443 5.820842 6.135611 4.731270 3.863776 3.867472 2.696770 4.358881 5.323988 5.262153 4.232410 3.100985 2.482850 1.780389 0.000000 3.445770 1.997762 3.445966 6.239518 10.471486 4.667727 2.205670 3.830781 5.169445 5.615463 1.104084 3.282550 5.649348 7.652493 4.457882 6.525966 8.538488 8.379850 4.354661 6.433131 5.443429 9.900801 9.772388 4.835745 5.530275 2.612989 2.476804 4.076033 4.875536 4.657535 6.151715 4.942830 6.505760 0.000000 2.879876 2.084503 2.773435 5.138208 9.345785 4.159608 2.202311 3.315990 4.523329 4.496947 1.104815 2.683494 4.678336 6.546268 3.409821 5.777992 7.353515 7.365763 3.629974 5.884957 4.962907 8.717566 8.728854 4.732856 4.846054 2.511652 3.110181 4.029622 4.112847 4.247569 5.616231 3.600735 5.308568 1.810946 0.000000 5.226424 2.081843 2.767074 5.998950 9.826764 4.145421 3.307495 2.200590 5.056180 4.892152 2.679444 1.104347 6.096408 7.242124 5.106285 7.426321 8.179997 7.771629 5.766154 7.866946 7.150577 9.408816 9.070911 4.813284 4.279354 4.106250 4.023705 3.108304 2.509437 5.311986 6.057685 3.923563 5.241818 3.637200 2.493933 0.000000 6.506643 1.995782 3.445053 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0.93055 0.80334 -0.01818 0.21466 0.22825 1.17430 0.81403 0.74944 0.53012 0.93674 0.90356 0.81115 0.07643 0.07788 0.23967 1.17438 0.81388 0.75194 0.63983 0.81341 0.93119 0.85082 0.00864 -0.00204 0.17439 1.17439 0.81410 0.75647 0.51990 0.88963 0.92134 0.80765 0.09179 0.01438 0.20831 1.17431 0.81409 0.74887 0.52133 0.87860 0.93751 0.82700 0.04666 0.16838 0.16480 1.17442 0.81416 0.76718 0.49733 0.94971 0.85882 0.77843 0.17464 0.11973 0.20485 1.17442 0.81412 0.76595 0.50802 0.88594 0.92374 0.77764 0.14514 0.15305 0.20540 0.51395 0.27935 0.51363 0.28411 0.51314 0.25674 0.51239 0.27749 0.51211 0.28728 0.51277 0.27872 0.51216 0.25029 0.51454 0.26185 0.50614 0.23825 0.51245 0.25039 0.51500 0.26556 0.51482 0.28538 0.51559 0.29080 0.51571 0.26989 0.51162 0.21232 0.51602 0.20510 0.51492 0.21127 0.51887 0.24229 0.51711 0.24731 0.51452 0.22586 0.51621 0.24268 0.51652 0.24551 -1.4018 -1.1883 1.3313 2.2692 -174.0841 -138.0879 -142.7605 23.4086 -0.7106 2.2964 -22.4399 13.5563 8.8837 23.4086 -0.7106 2.2964 74.4108 -52.4825 -19.4994 14.2160 28.2733 -3.3654 25.7196 -18.4724 21.6112 -11.0131 -9570.4545 -3738.6628 -622.7265 1167.1909 -364.8921 537.3005 66.7062 -261.2671 20.8198 -2118.9162 -1417.9650 -749.6171 57.3064 -27.4784 178.8227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239090 0.000000 5.138377 2.913075 0.000000 5.253376 6.819796 4.335063 0.000000 9.255159 10.862098 8.195792 4.303964 0.000000 6.011308 4.314777 1.487324 3.883027 7.362755 0.000000 4.460388 2.483748 1.490235 4.982834 9.106228 2.478204 0.000000 6.165965 2.480526 1.488762 5.570390 9.158452 2.471038 2.437493 0.000000 5.573225 5.344056 2.520736 2.548263 6.137252 1.544891 3.195302 3.810462 0.000000 5.422269 5.743360 3.063629 1.487238 5.161881 2.545085 3.996170 4.193738 1.545237 0.000000 3.974451 1.472495 2.484900 5.855561 10.067842 3.828997 1.537852 2.868117 4.514051 4.975881 0.000000 5.795641 1.470852 2.479562 6.347554 10.105638 3.821031 2.866145 1.537303 4.957052 5.125610 2.402616 0.000000 4.117628 6.728633 4.639143 1.424333 5.228816 4.495351 4.894279 5.988152 3.194812 2.506911 5.564607 6.526074 0.000000 6.526158 8.136745 5.550264 1.420532 2.884176 4.899629 6.322513 6.679693 3.565942 2.501090 7.240980 7.541776 2.494079 0.000000 2.781955 5.632085 4.033773 2.475503 6.551244 4.337132 4.040179 5.339974 3.401267 2.906734 4.412521 5.603199 1.426663 3.759500 0.000000 4.619369 7.960523 5.951623 2.484189 5.218862 5.715066 6.035462 7.348670 4.303599 3.791393 6.697843 7.877867 1.427619 2.977549 2.449717 0.000000 6.895939 9.141219 6.739654 2.491098 2.457524 6.240016 7.452780 7.849002 4.914614 3.748082 8.211814 8.558521 3.033825 1.425690 4.297810 3.069526 0.000000 7.726995 8.685772 5.898676 2.477750 2.455699 4.949067 6.814071 6.908689 3.738347 2.963771 7.908866 7.981564 3.733670 1.424724 4.946856 4.194432 2.426275 0.000000 1.832181 6.061454 5.002566 3.749027 7.577896 5.460805 4.635445 6.279654 4.594951 4.293873 4.726547 6.319585 2.441875 4.915679 1.404876 2.787305 5.228592 6.163416 0.000000 4.097818 8.242423 6.630463 3.769622 6.491240 6.600773 6.431506 8.037025 5.299384 4.937353 6.884117 8.376335 2.463671 4.370712 2.822056 1.407015 4.306639 5.600227 2.404312 0.000000 2.792646 7.403772 6.251690 4.299787 7.599914 6.522453 5.841953 7.593609 5.454591 5.175266 6.023989 7.705646 2.875770 5.210620 2.474709 2.462926 5.279838 6.484795 1.404998 1.416145 0.000000 8.290563 10.418490 7.926320 3.762033 1.369928 7.297067 8.728716 8.963993 5.999379 4.876043 9.544405 9.747569 4.416808 2.446759 5.704793 4.296291 1.408178 2.757176 6.610404 5.473584 6.558766 0.000000 8.965594 10.040848 7.259394 3.756130 1.366920 6.282875 8.217188 8.192474 5.128048 4.331784 9.298704 9.269191 4.904980 2.448893 6.189137 5.127909 2.759615 1.410327 7.342138 6.499325 7.523344 2.317446 0.000000 6.578291 4.573949 2.162614 4.722219 8.067217 1.118002 2.652311 2.921877 2.189652 3.506979 4.123821 4.299068 5.253778 5.692250 5.103694 6.343398 7.070645 5.614171 6.095642 7.159405 7.079502 8.088134 6.913868 0.000000 6.855191 4.793714 2.106600 4.180249 7.169916 1.108394 3.391179 2.523380 2.174333 2.729605 4.579404 3.985145 5.053789 4.975396 5.031438 6.315729 6.317862 4.813113 6.265358 7.328932 7.338686 7.241779 6.038309 1.785055 0.000000 3.856584 3.427714 2.132972 4.428586 8.626896 2.710228 1.105147 3.399498 2.865538 3.715619 2.166595 3.855192 4.136509 5.796555 3.312659 5.140826 6.877300 6.390000 3.803701 5.457016 4.899482 8.183102 7.799214 2.893700 3.764420 0.000000 5.364611 2.769098 2.157775 5.806421 9.800538 2.771079 1.119351 2.737235 3.698052 4.767373 2.178558 3.303471 5.784157 7.088754 5.031762 6.850012 8.297163 7.427647 5.571368 7.239235 6.687072 9.527675 8.817984 2.480474 3.648575 1.799173 0.000000 6.918225 2.758828 2.165811 6.353158 9.862573 2.778750 2.744774 1.118971 4.280097 4.953117 3.301669 2.173940 6.789200 7.435849 6.182272 8.096511 8.682415 7.530972 7.070056 8.773450 8.340664 9.764677 8.805626 2.796719 2.827287 3.763127 2.568496 0.000000 6.808023 3.429552 2.123762 5.501406 8.709919 2.686931 3.395557 1.106662 3.950591 4.064236 3.859493 2.172352 6.138948 6.443308 5.664422 7.539108 7.593684 6.551029 6.752089 8.368101 8.050821 8.602119 7.740760 3.304834 2.276444 4.233947 3.750894 1.801192 0.000000 4.818381 5.250657 2.758650 2.710686 6.606535 2.186955 2.895880 4.211505 1.105674 2.180956 4.176377 5.158468 2.838809 3.898240 2.863491 3.803979 5.121290 4.322151 3.841270 4.588534 4.636904 6.311176 5.714596 2.579329 3.093304 2.216792 3.426619 4.656856 4.590824 0.000000 6.512988 6.304671 3.461276 2.911880 5.798921 2.177941 4.098439 4.623150 1.107579 2.192304 5.510309 5.901012 3.722858 3.561608 4.232744 4.596723 4.966060 3.366475 5.386656 5.685793 6.057790 5.871369 4.665730 2.443862 2.551705 3.739768 4.396329 4.927638 4.671429 1.773372 0.000000 4.841655 4.962150 2.593467 2.133069 5.919299 2.645211 3.573095 3.609726 2.162951 1.105556 4.273549 4.294526 2.748926 3.261247 2.642007 4.165015 4.286320 3.910791 4.001660 5.128631 5.096158 5.487218 5.213833 3.723833 2.845633 3.453132 4.494628 4.533238 3.508019 2.609763 3.078883 0.000000 6.453187 6.318922 3.591284 2.104240 4.721952 2.884354 4.758053 4.440678 2.187706 1.102767 5.750875 5.486957 3.394400 2.521733 3.933926 4.578954 3.776037 2.543455 5.334357 5.828459 6.177554 4.664701 3.785325 3.829396 2.629452 4.639439 5.440681 5.161544 4.042330 3.088868 2.475822 1.764737 0.000000 3.961583 2.062984 3.446254 6.597588 10.871221 4.655630 2.189339 3.848043 5.254089 5.842967 1.102014 3.330749 6.135935 8.007742 4.926664 7.121733 8.947453 8.716448 4.959529 7.119563 6.142006 10.307149 10.118449 4.770669 5.498274 2.545623 2.482070 4.083729 4.889951 4.740258 6.190862 5.213403 6.689004 0.000000 3.170354 2.124521 2.770042 5.403243 9.612246 4.134428 2.180978 3.292509 4.553037 4.686415 1.110572 2.683792 4.998990 6.786959 3.734365 6.137686 7.616442 7.608102 3.998875 6.276204 5.355828 8.972889 8.967862 4.666521 4.833587 2.480198 3.100389 3.999946 4.090789 4.203983 5.627006 3.850262 5.503525 1.804545 0.000000 5.321338 2.122659 2.749387 5.932469 9.637760 4.111522 3.273083 2.177582 4.989411 4.833088 2.673937 1.111915 6.065825 7.100805 5.108846 7.429199 7.985226 7.669928 5.831106 7.916289 7.233835 9.180347 8.920621 4.813498 4.241276 4.066548 3.987371 3.095788 2.485887 5.192888 6.005825 3.857125 5.201799 3.663011 2.472962 0.000000 6.790232 2.062538 3.444083 7.335624 10.931519 4.650275 3.852308 2.191172 5.902123 6.061968 3.332101 1.102564 7.585613 8.470114 6.683366 8.952816 9.486487 8.830970 7.395155 9.468259 8.787169 10.626958 10.073580 5.036240 4.644821 4.890708 4.095463 2.481583 2.552980 6.181236 6.784247 5.242864 6.299867 4.113597 3.668716 1.809905 0.000000 2.876683 4.669741 3.141114 2.736139 6.931259 3.693224 3.291028 4.343579 3.101128 2.601094 3.572832 4.539466 2.203456 4.099547 1.092512 3.454691 4.801616 5.147684 2.161825 3.913956 3.447636 6.186294 6.448614 4.548349 4.337314 2.809276 4.361371 5.246823 4.669006 2.754562 4.104305 1.981193 3.589632 4.250249 2.864431 4.021642 5.609803 0.000000 5.711574 8.834864 6.613656 2.721531 4.457964 6.162705 6.813980 8.000552 4.658676 4.136000 7.608218 8.664585 2.187315 2.690779 3.444014 1.093009 2.614885 3.735556 3.879664 2.164951 3.444604 3.612411 4.458472 6.749887 6.663609 5.935396 7.564413 8.711116 8.100377 4.301048 4.711310 4.716004 4.733767 8.067392 7.101703 8.241035 9.721612 4.369658 0.000000 6.278371 9.045068 6.887959 2.754043 3.427555 6.603466 7.474301 8.021089 5.300557 4.095310 8.060496 8.553044 2.810535 2.196427 3.910173 2.702137 1.093298 3.432815 4.643260 3.714475 4.607312 2.169612 3.851353 7.475140 6.787799 6.855051 8.396947 8.920058 7.845955 5.343678 5.531831 4.412774 4.327994 8.741635 7.354350 7.892842 9.507210 4.517700 2.483797 0.000000 7.833050 8.221889 5.344269 2.739724 3.423486 4.214492 6.294235 6.305373 3.133499 2.726597 7.512261 7.514704 4.049652 2.199651 5.112047 4.674002 3.435848 1.094148 6.379860 6.052781 6.825154 3.849629 2.167886 4.765463 4.020898 5.949884 6.783342 6.807174 5.956678 3.864415 2.564698 3.763595 2.215798 8.322260 7.357924 7.344374 8.329131 5.172550 4.331038 4.368581 0.000000 4.964451 9.286836 7.675588 4.646470 6.787037 7.572216 7.435202 9.099638 6.217934 5.897611 7.904183 9.458638 3.450022 5.026973 3.917191 2.164806 4.780940 6.183048 3.401485 1.095279 2.172658 5.764740 6.925331 8.072052 8.300093 6.424704 8.190153 9.807224 9.432012 5.497162 6.484918 6.169123 6.735224 8.073674 7.318122 9.008694 10.552890 5.009080 2.480185 4.187597 6.698586 0.000000 2.930526 7.912921 7.070459 5.392266 8.586735 7.435607 6.497929 8.375638 6.440056 6.235051 6.520389 8.362713 3.968298 6.282116 3.461662 3.458542 6.273346 7.556603 2.182921 2.196943 1.092578 7.507280 8.565049 7.932869 8.298904 5.556660 7.294811 9.092715 8.906845 5.559358 7.048854 6.103313 7.251942 6.476917 5.856948 7.900662 9.425741 4.340424 4.352452 5.538143 7.899631 2.525900 0.000000 8.774530 11.235717 8.853906 4.658365 2.092467 8.309219 9.619460 9.884915 7.008447 5.837390 10.344673 10.578675 5.115776 3.442942 6.345333 4.825256 2.173728 3.852949 7.110771 5.828464 6.930283 1.096113 3.296742 9.125422 8.269201 9.049253 10.461892 10.728319 9.522306 7.258098 6.928796 6.353323 5.666263 11.086158 9.699339 9.941753 11.456497 6.887579 4.138533 2.498162 4.944917 5.986358 7.794847 0.000000 9.895886 10.602143 7.758636 4.648852 2.090754 6.652726 8.770487 8.600636 5.624957 5.007394 9.934804 9.780007 5.858765 3.444964 7.114118 6.107913 3.855704 2.176212 8.299897 7.480948 8.507747 3.298052 1.096351 7.179003 6.297178 8.414245 9.272793 9.116371 8.090384 6.301274 5.009035 5.928710 4.333426 10.768259 9.692974 9.513732 10.525329 7.308713 5.414862 4.946987 2.494708 7.886621 9.552050 4.173233 0.000000 0.3068818 0.1467784 0.1062059 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= 270 270 270 270 270 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 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= 17391 NPrTT= 87284 LenC2= 14949 LenP2D= 46373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1396.92710067409 -1397.01254074152 -0.085440067425 -1397.21070657399 -0.198165832469 -1397.19534153521 0.015365038771 -1397.25688690952 -0.061545374306 -1397.26238366480 -0.005496755282 -1397.26262040606 -0.000236741259 -1397.26268299164 -0.000062585577 -1397.26268836960 -0.000005377965 -1397.26274614064 -0.000057771033 -1397.26274673157 -0.000000590935 -1397.26274669075 0.000000040824 -1397.26274686745 -0.000000176699 -1397.26274687565 -0.000000008205 -1397.26274687668 -0.000000001031 -1397.26274687673 -0.000000000045 -1397.26274687678 -0.000000000056 -1397.26274688 17 1.391910553579e+03 -7.391111480657e+03 2.542916424437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.51498953e-01 -4.67526994e-01 5.23759383e-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 40 41 42 43 44 45 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035367033 0.020835659 -0.015449244 -0.018269031 0.005724198 0.002771332 -0.007413717 -0.010058653 0.011900491 0.000912394 -0.006960794 0.000138921 0.012368429 -0.006647301 0.000691866 0.002263407 0.002028013 -0.006795958 0.011187093 0.005637360 -0.005380857 0.007180296 0.001341146 -0.010400203 -0.002094021 -0.000310472 0.004116673 0.001451050 0.006874597 -0.008641022 -0.002207637 0.005654818 0.007517190 -0.008132373 -0.007557479 -0.000191211 0.002474337 -0.013586420 -0.006008243 -0.015880691 0.009277185 -0.001229692 -0.000046428 -0.007531007 -0.001842153 0.006210839 -0.003913411 0.003010197 0.003954947 0.003241881 -0.001996257 -0.000035357 -0.003775474 0.000266238 0.017479327 -0.007735910 0.008082471 0.006661892 0.005169970 0.004838723 0.001494811 0.008556542 0.002272075 0.004414255 0.000459129 -0.000292153 0.003235918 -0.003515848 0.000157443 -0.003898729 0.001035209 0.001931688 -0.000999791 0.003048190 -0.000226811 -0.005337004 -0.000859977 -0.001941129 -0.003200657 -0.003552055 0.001304944 -0.001229731 0.001320333 0.003941474 0.000076977 0.001758509 0.000900787 0.000842092 -0.002311182 -0.002533930 0.000218790 -0.001177051 -0.000224655 0.004314781 -0.007827408 0.008718313 0.001078798 0.004566390 0.002416717 0.007441490 0.001753807 0.001443833 0.004966847 0.001032654 0.000553843 0.004339637 -0.003351117 -0.003815157 0.003507156 -0.005729203 -0.003591448 0.000344738 0.003402112 0.000459296 0.001373485 -0.001691357 0.000536855 -0.000480535 0.002736013 -0.001526754 -0.003900889 -0.002704799 0.002089056 0.001532086 0.001202303 0.001750774 -0.001531729 0.003841187 0.000466184 -0.000964276 -0.000187316 -0.000219920 -0.000336244 0.000487032 0.000029411 0.035367033 0.006421613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1397.27508344446 -1397.27509614538 -0.000012700925 -1397.27509609844 0.000000046946 -1397.27509620318 -0.000000104749 -1397.27509621587 -0.000000012681 -1397.27509621895 -0.000000003081 -1397.27509621913 -0.000000000184 -1397.27509621913 -0.000000000001 -1397.27509622 8 1.391279088386e+03 -7.317493528138e+03 2.506430187703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707618 -18.760285 -14.048779 -14.005033 -13.994654 -9.974281 -9.971868 -9.969460 -9.944178 -9.942793 -9.939672 -9.939057 -9.937869 -9.935693 -9.929244 -9.926711 -9.924865 -9.922700 -9.920376 -9.919724 -9.917734 -9.917330 -9.911274 -9.186586 -7.012206 -6.998688 -6.998409 -0.934435 -0.896847 -0.860657 -0.848469 -0.812165 -0.765085 -0.740693 -0.719823 -0.702598 -0.696932 -0.687232 -0.676782 -0.647480 -0.607416 -0.592977 -0.590823 -0.573414 -0.560688 -0.546092 -0.531961 -0.507988 -0.496525 -0.478332 -0.458256 -0.456285 -0.440141 -0.433645 -0.427502 -0.424778 -0.423222 -0.418948 -0.411840 -0.401842 -0.396718 -0.394039 -0.389263 -0.384207 -0.379450 -0.363900 -0.359567 -0.356560 -0.349811 -0.344887 -0.340559 -0.334376 -0.325992 -0.323380 -0.319231 -0.314277 -0.304777 -0.302674 -0.282939 -0.274554 -0.258564 -0.253316 -0.243966 -0.230346 -0.205680 -0.202753 -0.188929 -0.178212 -0.068512 -0.057493 -0.048834 -0.033240 -0.021949 0.046320 0.060876 0.067723 0.073900 0.078102 0.082864 0.089715 0.091931 0.093519 0.102330 0.108266 0.115925 0.117238 0.119089 0.125449 0.127948 0.133579 0.137964 0.140895 0.143653 0.144371 0.151367 0.158456 0.160999 0.163269 0.165602 0.173482 0.182906 0.182924 0.187411 0.191442 0.201897 0.205802 0.211038 0.211671 0.214128 0.223232 0.232699 0.239827 0.240713 0.247153 0.250786 0.264013 0.272178 0.276115 0.278592 0.284084 0.292136 0.295602 0.302373 0.310476 0.315645 0.316913 0.320829 0.327217 0.332870 0.333483 0.338509 0.347077 0.349366 0.354313 0.358330 0.361225 0.367583 0.369797 0.373253 0.383134 0.385661 0.389121 0.393692 0.399577 0.402038 0.407349 0.411201 0.419125 0.421269 0.426235 0.437050 0.443390 0.446120 0.460405 0.471714 0.475886 0.477997 0.493561 0.498850 0.506162 0.517126 0.522451 0.536986 0.560648 0.561667 0.578255 0.590608 0.596569 0.609322 0.613169 0.621162 0.636385 0.640243 0.641216 0.658973 0.666983 0.676856 0.681078 0.698837 0.706895 0.738321 0.746887 0.778563 0.790097 0.824574 0.836968 0.846902 0.854882 0.879805 0.888156 0.891678 0.906679 0.910813 0.918315 0.925420 0.927708 0.948065 0.951075 0.963746 0.974997 0.982243 0.994540 1.005094 1.013612 1.021718 1.044702 1.056552 1.061375 1.086003 1.096998 1.115992 1.133298 1.139450 1.145777 1.149751 1.159248 1.165631 1.170343 1.190989 1.205402 1.231151 1.241837 1.256010 1.267546 1.296980 1.325088 1.341505 1.394305 1.426267 1.456879 1.487672 1.492550 1.549158 1.615975 1.711215 5.877325 5.909306 5.934612 8.815647 22.278985 22.343769 22.456961 22.516467 22.520190 22.528619 22.553878 22.554556 22.557626 22.583293 22.616310 22.630186 22.647658 22.652459 22.673170 22.690583 22.705770 22.768941 31.513366 31.527074 31.574112 41.524127 217.717929 137.016893 29.118255 22.045928 22.049626 22.046804 15.956149 15.957069 15.956942 15.957732 15.958426 15.958299 15.955463 15.955655 15.958352 15.957541 15.957328 15.955818 15.953052 15.954844 15.953710 15.953735 15.954414 15.956838 21.398171 20.479328 20.497451 20.497463 2.386405 1.808441 1.840870 1.818441 1.951446 2.229908 1.625940 1.610696 1.498749 1.638383 1.711524 1.915594 1.679388 1.595016 1.626570 1.539758 1.589109 1.523651 1.500658 1.488426 1.321373 1.409831 1.206800 1.119273 1.314800 1.332022 1.334011 1.311713 1.455444 1.230970 1.239896 1.279005 1.379870 1.381573 1.384891 1.313661 1.340653 1.348256 1.231099 1.256053 1.152594 1.385931 1.312869 1.425648 1.347510 1.518364 1.349715 1.272067 1.305592 1.560778 1.425962 1.536449 2.355222 2.048700 1.289035 1.170556 1.631724 2.209721 1.887650 1.633361 1.688641 1.583607 1.416696 1.477271 1.730600 2.635340 1.841999 1.467340 1.572705 1.344420 1.284599 1.259057 1.569282 1.393777 1.287375 1.380525 1.348524 1.362364 1.379719 1.307504 1.302783 1.441148 1.373435 1.430593 1.324649 1.343374 1.370264 1.381987 1.737225 1.444657 1.415017 1.388512 1.355076 1.455796 1.408607 1.523779 1.353885 1.405423 1.176157 1.409544 1.433615 1.466240 1.502336 1.429550 1.366445 1.528415 1.357575 1.450549 1.340837 1.529909 1.287777 1.335646 1.486003 1.771755 1.604293 1.715046 1.359758 1.844348 1.790151 1.941614 1.517829 1.955275 1.673041 1.798931 1.787984 1.697822 1.744693 1.735762 1.787022 1.974205 1.845891 1.928566 1.896370 1.920419 1.729014 1.709736 1.843722 2.109481 2.252558 1.928862 2.093003 2.197620 2.257285 2.440942 2.346677 2.229513 1.903561 1.790938 1.937355 1.764487 2.389090 2.067936 2.037511 2.025953 2.152378 2.251600 2.564609 2.059074 2.435165 2.310202 2.458578 2.868914 2.353659 2.262356 2.120494 2.238128 2.167984 2.317693 2.126394 2.801491 2.052612 2.302737 2.901726 2.699789 2.571902 2.523165 2.906570 2.606202 2.682232 2.616589 2.643677 2.719709 2.810072 2.769516 2.747914 2.802555 2.873146 2.964507 2.729816 2.821692 2.891129 2.915185 2.851409 2.822138 2.945373 2.886438 3.100971 2.975399 2.935335 2.975971 2.838704 2.655345 2.875578 2.966264 2.711903 2.805113 2.750525 2.699346 2.850429 2.916612 2.718551 2.784360 2.832693 2.766873 2.710973 2.763925 2.952406 2.908319 2.944253 2.749706 2.836986 3.203874 3.139119 3.384728 3.176454 3.830201 3.987414 5.186544 16.518656 16.565922 16.519918 34.864965 57.406912 57.408134 57.403182 57.406913 57.410186 57.407423 57.410638 57.401260 57.406116 57.385639 57.390212 57.392907 57.390584 57.387707 57.390387 57.398484 57.385138 57.383532 80.070121 80.072563 80.069929 105.847021 561.934675 1.391279088386D+03 PT8618.200S 2017-11-20T10:56:57.000+01:00 Mulliken charges: 1 1 2 3 4 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97463 1.01028 1.08731 0.93113 1.78772 1.79901 1.80076 0.22851 0.22760 0.22794 0.73131 0.87545 0.89282 0.68712 0.89325 0.94649 1.13243 0.85935 0.95017 0.90162 1.10748 1.09387 1.19944 0.35563 0.28099 0.36309 1.15943 0.83087 0.83031 0.76456 1.01016 0.94654 1.04408 0.19765 0.11363 0.21827 1.15908 0.83110 0.80515 0.76708 0.94580 0.94691 1.20503 0.07489 0.07200 0.43724 1.15981 0.83031 0.89421 0.74753 1.09851 0.95664 0.85441 0.23357 0.03537 0.20621 1.17435 0.81418 0.73177 0.63141 0.85979 0.87130 0.89316 0.07938 0.11247 0.16060 1.17432 0.81419 0.73339 0.61552 0.90916 0.85051 0.87724 0.14979 0.09396 0.13006 1.17434 0.81420 0.73460 0.60481 0.86491 0.87755 0.89065 0.13486 0.13128 0.12221 1.17428 0.81416 0.72477 0.62853 0.86272 0.92401 0.87690 0.09176 0.21494 0.12021 1.17431 0.81418 0.73106 0.67093 0.82604 0.89273 0.91880 0.06772 0.19182 0.14294 1.17440 0.81413 0.74443 0.61687 0.83918 0.86775 0.88107 0.13390 0.12407 0.13443 1.17441 0.81415 0.74403 0.61316 0.91481 0.80608 0.86669 0.16680 0.09125 0.12394 1.17440 0.81407 0.76430 0.33419 0.92254 0.82210 0.82363 -0.10393 -0.06460 0.10230 1.17442 0.81411 0.76821 0.30780 0.84455 0.90514 0.81384 -0.06722 -0.08574 0.10870 1.17428 0.81399 0.74513 0.53585 0.91691 0.90181 0.82779 0.18144 -0.02593 0.24607 1.17433 0.81410 0.74942 0.53369 0.91027 0.91566 0.80666 0.19405 0.08316 0.21314 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.069196 -0.244070 -0.115496 -0.244278 -0.016579 -0.328415 -0.348128 -0.349408 -0.432286 -0.430533 -0.330232 -0.315299 0.410986 0.416182 -0.317329 -0.394472 -0.322565 -0.324901 -0.105070 -0.200848 -0.287548 -0.333865 -0.341431 0.203150 0.195534 0.220154 0.200795 0.196020 0.210829 0.236803 0.217773 0.256479 0.235168 0.219620 0.199675 0.191026 0.215789 0.278562 0.273935 0.267961 0.234358 0.233695 0.259728 0.239947 0.237780 0.00000 -3.62437209e-01 -4.85678589e-01 6.33680745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9212 -1.2345 1.6107 2.2286 -175.7305 -139.6843 -142.9610 23.6780 -1.0316 1.9368 -22.9385 13.1076 9.8309 23.6780 -1.0316 1.9368 100.9468 -56.6785 -24.4589 13.4231 40.9560 12.8059 24.6845 -23.3946 22.3276 -17.6630 -10102.2277 -3960.8678 -670.8591 1078.4093 -370.0650 556.1653 12.1568 -220.4238 -29.2857 -2206.6214 -1471.1991 -797.9429 34.1667 13.1293 178.2207 0 -1397.2750962 7.816E-9 8.529E-6 -17.0542414,9.7452157,7.3090257,17.6040139,-0.7669455,1.4399276 C01 [X(C18H22Cl1N3O1)] -0.3624372 -0.4856786 0.6336807 @ -0.000026123 0.000010133 -0.000012043 -0.000001461 -0.000005823 -0.000002673 -0.000008611 -0.000003465 -0.000014907 0.000011360 -0.000008365 -0.000034368 0.000006838 0.000002893 0.000007743 0.000008736 -0.000001401 0.000013729 0.000001096 -0.000004075 0.000007512 0.000001112 -0.000003471 0.000010346 0.000003304 -0.000005067 -0.000000700 0.000008788 0.000019151 0.000018477 -0.000006705 -0.000011263 -0.000009861 0.000004014 -0.000008020 -0.000000142 0.000010498 -0.000001341 0.000020172 -0.000037612 0.000011432 0.000032467 0.000003757 -0.000010644 -0.000000757 -0.000008391 0.000004117 -0.000009011 0.000004500 0.000001074 -0.000005135 0.000003533 0.000006748 0.000002448 0.000011942 -0.000007511 0.000004410 -0.000003853 0.000004560 -0.000000871 -0.000008042 0.000009780 -0.000000261 0.000002454 0.000006500 0.000000798 0.000007875 0.000008685 0.000002687 0.000003039 0.000002058 -0.000007193 0.000001812 0.000000847 -0.000000254 -0.000002317 -0.000005460 -0.000001758 0.000001028 -0.000004789 -0.000006154 0.000002153 -0.000006645 -0.000001824 0.000005095 -0.000002041 0.000001694 -0.000008550 0.000002162 0.000004966 -0.000001538 0.000000290 -0.000006970 0.000003382 -0.000006588 -0.000006342 0.000008020 -0.000005908 0.000000907 -0.000001272 -0.000007375 -0.000003458 0.000001088 -0.000003382 -0.000003269 0.000005534 -0.000006221 -0.000003528 0.000002961 -0.000006732 -0.000000998 -0.000003106 0.000000177 -0.000004265 0.000000575 0.000010485 0.000003355 -0.000001361 0.000006365 -0.000000451 0.000001630 -0.000002256 0.000001635 -0.000002853 0.000003415 -0.000001460 -0.000005548 0.000003279 -0.000004205 0.000000608 0.000009991 0.000004574 0.000000606 0.000003701 0.000004940 309.66509999999977 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210930 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6095.inp" -scrdir="/scratch/" chk=000210930-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 000210930 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000291 0.000080 0.070997 0.025677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.368801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.5091328504 282 652 282 88 88 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 0 309.66509999999977 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239089 0.000000 5.138376 2.913074 0.000000 5.253376 6.819796 4.335063 0.000000 9.255160 10.862098 8.195792 4.303964 0.000000 6.011307 4.314777 1.487325 3.883027 7.362755 0.000000 4.460387 2.483748 1.490235 4.982834 9.106227 2.478204 0.000000 6.165965 2.480526 1.488763 5.570390 9.158453 2.471039 2.437493 0.000000 5.573225 5.344056 2.520737 2.548263 6.137251 1.544891 3.195302 3.810463 0.000000 5.422269 5.743360 3.063630 1.487238 5.161881 2.545085 3.996171 4.193739 1.545237 0.000000 3.974451 1.472494 2.484900 5.855561 10.067842 3.828998 1.537853 2.868116 4.514052 4.975881 0.000000 5.795641 1.470853 2.479562 6.347554 10.105638 3.821031 2.866146 1.537303 4.957052 5.125610 2.402615 0.000000 4.117628 6.728634 4.639143 1.424333 5.228816 4.495351 4.894279 5.988153 3.194812 2.506912 5.564608 6.526074 0.000000 6.526158 8.136745 5.550264 1.420532 2.884176 4.899629 6.322513 6.679693 3.565942 2.501090 7.240981 7.541776 2.494080 0.000000 2.781955 5.632085 4.033773 2.475503 6.551245 4.337132 4.040179 5.339975 3.401267 2.906735 4.412521 5.603199 1.426663 3.759500 0.000000 4.619369 7.960523 5.951624 2.484189 5.218863 5.715066 6.035462 7.348671 4.303600 3.791394 6.697844 7.877867 1.427618 2.977550 2.449717 0.000000 6.895939 9.141219 6.739654 2.491098 2.457524 6.240016 7.452779 7.849003 4.914614 3.748082 8.211814 8.558521 3.033825 1.425690 4.297810 3.069526 0.000000 7.726995 8.685771 5.898675 2.477749 2.455700 4.949067 6.814070 6.908689 3.738346 2.963770 7.908866 7.981563 3.733670 1.424723 4.946856 4.194431 2.426275 0.000000 1.832181 6.061455 5.002566 3.749027 7.577896 5.460805 4.635445 6.279655 4.594951 4.293874 4.726548 6.319585 2.441875 4.915679 1.404876 2.787304 5.228592 6.163416 0.000000 4.097818 8.242423 6.630463 3.769622 6.491240 6.600773 6.431506 8.037025 5.299384 4.937354 6.884118 8.376335 2.463671 4.370712 2.822056 1.407015 4.306639 5.600226 2.404311 0.000000 2.792647 7.403772 6.251690 4.299787 7.599914 6.522454 5.841953 7.593610 5.454592 5.175267 6.023990 7.705646 2.875770 5.210621 2.474709 2.462926 5.279838 6.484795 1.404998 1.416145 0.000000 8.290563 10.418490 7.926321 3.762033 1.369929 7.297067 8.728716 8.963994 5.999379 4.876043 9.544405 9.747569 4.416808 2.446760 5.704793 4.296291 1.408178 2.757176 6.610404 5.473584 6.558766 0.000000 8.965594 10.040848 7.259394 3.756131 1.366920 6.282875 8.217187 8.192475 5.128048 4.331783 9.298704 9.269191 4.904981 2.448893 6.189137 5.127910 2.759615 1.410327 7.342138 6.499326 7.523344 2.317446 0.000000 6.578291 4.573949 2.162614 4.722220 8.067217 1.118002 2.652311 2.921878 2.189653 3.506980 4.123821 4.299068 5.253779 5.692250 5.103695 6.343399 7.070645 5.614171 6.095643 7.159406 7.079503 8.088135 6.913868 0.000000 6.855191 4.793714 2.106600 4.180249 7.169916 1.108394 3.391179 2.523381 2.174333 2.729605 4.579404 3.985145 5.053789 4.975396 5.031439 6.315729 6.317862 4.813113 6.265358 7.328932 7.338686 7.241780 6.038309 1.785054 0.000000 3.856583 3.427714 2.132972 4.428586 8.626896 2.710228 1.105146 3.399499 2.865538 3.715620 2.166595 3.855192 4.136510 5.796555 3.312659 5.140827 6.877300 6.389999 3.803702 5.457017 4.899482 8.183103 7.799214 2.893700 3.764419 0.000000 5.364610 2.769099 2.157775 5.806421 9.800539 2.771079 1.119351 2.737236 3.698053 4.767374 2.178559 3.303471 5.784158 7.088755 5.031763 6.850012 8.297163 7.427647 5.571369 7.239236 6.687073 9.527676 8.817984 2.480474 3.648575 1.799173 0.000000 6.918225 2.758828 2.165811 6.353158 9.862573 2.778750 2.744774 1.118971 4.280097 4.953117 3.301668 2.173941 6.789200 7.435849 6.182272 8.096512 8.682415 7.530971 7.070057 8.773450 8.340664 9.764677 8.805626 2.796719 2.827287 3.763126 2.568496 0.000000 6.808022 3.429552 2.123761 5.501405 8.709919 2.686931 3.395557 1.106662 3.950590 4.064236 3.859492 2.172352 6.138948 6.443308 5.664422 7.539108 7.593683 6.551028 6.752089 8.368101 8.050821 8.602119 7.740760 3.304833 2.276444 4.233946 3.750893 1.801192 0.000000 4.818380 5.250657 2.758650 2.710686 6.606535 2.186954 2.895879 4.211505 1.105674 2.180956 4.176377 5.158468 2.838809 3.898240 2.863491 3.803979 5.121290 4.322151 3.841270 4.588534 4.636904 6.311176 5.714596 2.579330 3.093303 2.216792 3.426620 4.656856 4.590824 0.000000 6.512988 6.304671 3.461276 2.911880 5.798920 2.177941 4.098439 4.623150 1.107579 2.192304 5.510309 5.901012 3.722858 3.561608 4.232744 4.596724 4.966059 3.366475 5.386657 5.685794 6.057790 5.871369 4.665730 2.443862 2.551705 3.739769 4.396329 4.927638 4.671429 1.773372 0.000000 4.841655 4.962149 2.593467 2.133069 5.919298 2.645211 3.573095 3.609726 2.162951 1.105556 4.273549 4.294526 2.748927 3.261247 2.642008 4.165016 4.286320 3.910790 4.001660 5.128631 5.096158 5.487218 5.213833 3.723833 2.845633 3.453132 4.494628 4.533238 3.508019 2.609763 3.078883 0.000000 6.453187 6.318921 3.591284 2.104241 4.721952 2.884354 4.758053 4.440679 2.187706 1.102766 5.750876 5.486957 3.394401 2.521733 3.933927 4.578955 3.776037 2.543454 5.334357 5.828460 6.177554 4.664701 3.785326 3.829396 2.629452 4.639439 5.440681 5.161544 4.042330 3.088868 2.475822 1.764737 0.000000 3.961582 2.062983 3.446253 6.597588 10.871221 4.655630 2.189340 3.848043 5.254089 5.842968 1.102014 3.330749 6.135935 8.007742 4.926664 7.121733 8.947453 8.716447 4.959530 7.119563 6.142006 10.307149 10.118450 4.770669 5.498274 2.545623 2.482070 4.083728 4.889951 4.740258 6.190862 5.213403 6.689004 0.000000 3.170354 2.124520 2.770041 5.403243 9.612246 4.134427 2.180978 3.292508 4.553037 4.686416 1.110572 2.683792 4.998990 6.786959 3.734365 6.137686 7.616442 7.608101 3.998875 6.276204 5.355828 8.972890 8.967862 4.666521 4.833587 2.480197 3.100389 3.999946 4.090788 4.203983 5.627006 3.850262 5.503525 1.804544 0.000000 5.321337 2.122658 2.749387 5.932468 9.637759 4.111522 3.273083 2.177582 4.989411 4.833088 2.673936 1.111914 6.065825 7.100805 5.108845 7.429198 7.985225 7.669927 5.831106 7.916288 7.233834 9.180347 8.920621 4.813497 4.241276 4.066547 3.987371 3.095788 2.485887 5.192887 6.005824 3.857124 5.201798 3.663011 2.472962 0.000000 6.790232 2.062538 3.444083 7.335625 10.931519 4.650276 3.852308 2.191171 5.902123 6.061968 3.332101 1.102564 7.585614 8.470115 6.683366 8.952817 9.486487 8.830970 7.395156 9.468259 8.787170 10.626958 10.073580 5.036240 4.644822 4.890708 4.095463 2.481584 2.552980 6.181237 6.784247 5.242865 6.299867 4.113597 3.668716 1.809906 0.000000 2.876683 4.669740 3.141113 2.736139 6.931259 3.693223 3.291027 4.343579 3.101128 2.601094 3.572832 4.539465 2.203457 4.099547 1.092512 3.454692 4.801616 5.147683 2.161826 3.913956 3.447637 6.186294 6.448614 4.548349 4.337313 2.809276 4.361371 5.246823 4.669005 2.754561 4.104305 1.981192 3.589632 4.250249 2.864431 4.021641 5.609803 0.000000 5.711574 8.834863 6.613656 2.721531 4.457965 6.162705 6.813980 8.000552 4.658676 4.136000 7.608218 8.664585 2.187314 2.690779 3.444014 1.093009 2.614885 3.735556 3.879664 2.164951 3.444603 3.612411 4.458472 6.749887 6.663608 5.935396 7.564413 8.711115 8.100376 4.301048 4.711310 4.716004 4.733767 8.067392 7.101703 8.241034 9.721612 4.369657 0.000000 6.278372 9.045068 6.887959 2.754043 3.427555 6.603466 7.474301 8.021089 5.300557 4.095310 8.060496 8.553044 2.810535 2.196427 3.910174 2.702137 1.093298 3.432814 4.643260 3.714475 4.607312 2.169612 3.851353 7.475140 6.787799 6.855051 8.396947 8.920058 7.845955 5.343678 5.531831 4.412774 4.327995 8.741636 7.354350 7.892842 9.507210 4.517700 2.483797 0.000000 7.833050 8.221888 5.344269 2.739724 3.423486 4.214492 6.294235 6.305374 3.133498 2.726596 7.512261 7.514704 4.049652 2.199651 5.112047 4.674003 3.435848 1.094148 6.379860 6.052781 6.825154 3.849629 2.167885 4.765463 4.020898 5.949884 6.783343 6.807174 5.956677 3.864415 2.564698 3.763595 2.215798 8.322260 7.357924 7.344374 8.329131 5.172550 4.331037 4.368580 0.000000 4.964452 9.286836 7.675588 4.646470 6.787038 7.572216 7.435202 9.099639 6.217934 5.897612 7.904184 9.458638 3.450022 5.026973 3.917191 2.164806 4.780940 6.183048 3.401484 1.095280 2.172658 5.764741 6.925332 8.072053 8.300093 6.424705 8.190154 9.807224 9.432012 5.497162 6.484918 6.169123 6.735225 8.073674 7.318122 9.008694 10.552891 5.009081 2.480185 4.187598 6.698587 0.000000 2.930526 7.912920 7.070459 5.392266 8.586735 7.435606 6.497929 8.375639 6.440056 6.235051 6.520390 8.362712 3.968298 6.282116 3.461661 3.458542 6.273346 7.556602 2.182921 2.196943 1.092578 7.507281 8.565049 7.932870 8.298904 5.556659 7.294811 9.092714 8.906844 5.559358 7.048855 6.103313 7.251943 6.476916 5.856948 7.900661 9.425741 4.340424 4.352452 5.538144 7.899631 2.525900 0.000000 8.774530 11.235717 8.853906 4.658365 2.092467 8.309219 9.619459 9.884915 7.008446 5.837389 10.344673 10.578674 5.115775 3.442942 6.345333 4.825256 2.173728 3.852948 7.110771 5.828464 6.930282 1.096113 3.296742 9.125422 8.269200 9.049252 10.461892 10.728319 9.522305 7.258097 6.928796 6.353323 5.666263 11.086158 9.699338 9.941752 11.456497 6.887579 4.138533 2.498162 4.944917 5.986358 7.794848 0.000000 9.895886 10.602143 7.758637 4.648852 2.090754 6.652727 8.770487 8.600637 5.624956 5.007393 9.934804 9.780007 5.858765 3.444964 7.114119 6.107914 3.855704 2.176213 8.299898 7.480948 8.507747 3.298052 1.096351 7.179003 6.297178 8.414245 9.272794 9.116372 8.090384 6.301274 5.009034 5.928710 4.333426 10.768259 9.692974 9.513732 10.525329 7.308713 5.414862 4.946987 2.494708 7.886621 9.552050 4.173233 0.000000 C18H22ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:20,9,21,16,17,18,22,23,6,10,7,8,11,12,15,19,14,13,1,5,3,4,2/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2/rA:45ClONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s4s9;s2s7;s2s8;s4;s4;s13;s13;s14;s14;s1s15;s16;s19s20;s5s17;s5s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3068818 0.1467784 0.1062059 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= 17391 NPrTT= 87284 LenC2= 14949 LenP2D= 46373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1396.95590413598 -1397.03004290384 -0.074138767863 -1397.21766350585 -0.187620602005 -1397.19253272669 0.025130779155 -1397.26911326256 -0.076580535869 -1397.27482358167 -0.005710319103 -1397.27507035534 -0.000246773675 -1397.27514906225 -0.000078706908 -1397.27515578744 -0.000006725190 -1397.27512064606 0.000035141375 -1397.27512127886 -0.000000632801 -1397.27512119097 0.000000087898 -1397.27512143373 -0.000000242765 -1397.27512144418 -0.000000010451 -1397.27512144454 -0.000000000360 -1397.27512144467 -0.000000000132 -1397.27512144474 -0.000000000068 -1397.27512144 17 1.391279211547e+03 -7.317493757912e+03 2.506430292069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490398. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.66D+02 9.57D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.57D+02 2.34D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.20D+00 1.11D-01. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.38D-03 4.20D-03. 82 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.66D-07 5.75D-05. 10 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.12D-11 4.99D-07. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 4.00D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 633 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.261 -38.126 258.946 2.768 0.812 144.680 523.881 -82.605 479.346 8.059 -2.775 252.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5380.400S 2017-11-20T11:19:40.000+01:00 -100.70762 -18.76028 -14.04878 -14.00504 -13.99464 -9.97428 -9.97187 -9.96945 -9.94418 -9.94279 -9.93966 -9.93905 -9.93786 -9.93570 -9.92924 -9.92670 -9.92487 -9.92270 -9.92038 -9.91972 -9.91773 -9.91733 -9.91128 -9.18658 -7.01221 -6.99869 -6.99841 -0.93443 -0.89685 -0.86065 -0.84847 -0.81217 -0.76509 -0.74070 -0.71983 -0.70259 -0.69693 -0.68723 -0.67678 -0.64748 -0.60742 -0.59298 -0.59082 -0.57341 -0.56069 -0.54609 -0.53196 -0.50798 -0.49652 -0.47834 -0.45826 -0.45629 -0.44014 -0.43364 -0.42750 -0.42478 -0.42322 -0.41894 -0.41184 -0.40184 -0.39672 -0.39404 -0.38926 -0.38421 -0.37945 -0.36390 -0.35957 -0.35655 -0.34981 -0.34489 -0.34056 -0.33438 -0.32599 -0.32338 -0.31923 -0.31428 -0.30478 -0.30267 -0.28294 -0.27456 -0.25856 -0.25332 -0.24397 -0.23035 -0.20568 -0.20275 -0.18893 -0.17822 -0.06851 -0.05749 -0.04883 -0.03324 -0.02195 0.04633 0.06088 0.06772 0.07391 0.07811 0.08287 0.08972 0.09194 0.09354 0.10234 0.10827 0.11593 0.11724 0.11910 0.12544 0.12795 0.13359 0.13797 0.14091 0.14366 0.14439 0.15137 0.15846 0.16100 0.16327 0.16560 0.17348 0.18291 0.18293 0.18740 0.19144 0.20189 0.20581 0.21104 0.21166 0.21413 0.22324 0.23273 0.23983 0.24073 0.24716 0.25080 0.26402 0.27219 0.27612 0.27860 0.28412 0.29214 0.29563 0.30238 0.31046 0.31566 0.31692 0.32084 0.32719 0.33288 0.33348 0.33851 0.34709 0.34937 0.35433 0.35833 0.36123 0.36758 0.36982 0.37326 0.38314 0.38567 0.38917 0.39370 0.39958 0.40202 0.40736 0.41121 0.41913 0.42130 0.42623 0.43705 0.44339 0.44612 0.46042 0.47171 0.47592 0.47800 0.49357 0.49886 0.50616 0.51713 0.52248 0.53700 0.56063 0.56167 0.57827 0.59061 0.59657 0.60931 0.61316 0.62113 0.63638 0.64023 0.64122 0.65892 0.66696 0.67686 0.68109 0.69884 0.70688 0.73837 0.74691 0.77855 0.79010 0.82459 0.83697 0.84690 0.85489 0.87981 0.88816 0.89169 0.90670 0.91081 0.91833 0.92541 0.92773 0.94807 0.95108 0.96375 0.97500 0.98224 0.99454 1.00508 1.01361 1.02173 1.04473 1.05657 1.06138 1.08601 1.09701 1.11601 1.13330 1.13945 1.14579 1.14978 1.15926 1.16563 1.17035 1.19100 1.20542 1.23115 1.24184 1.25601 1.26757 1.29700 1.32509 1.34152 1.39430 1.42624 1.45687 1.48768 1.49254 1.54917 1.61597 1.71120 5.87731 5.90931 5.93461 8.81565 22.27899 22.34377 22.45697 22.51647 22.52019 22.52862 22.55388 22.55456 22.55763 22.58330 22.61631 22.63019 22.64766 22.65246 22.67317 22.69058 22.70578 22.76894 31.51338 31.52707 31.57411 41.52414 217.71793 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.069209 -0.244122 -0.115586 -0.244317 -0.016660 -0.328800 -0.347921 -0.349299 -0.432056 -0.430885 -0.330185 -0.315145 0.411384 0.416089 -0.317577 -0.394511 -0.322695 -0.324870 -0.105064 -0.200860 -0.287546 -0.333707 -0.341316 0.203257 0.195595 0.220144 0.200723 0.195976 0.210799 0.236800 0.217745 0.256586 0.235265 0.219600 0.199647 0.190946 0.215769 0.278595 0.273972 0.267983 0.234310 0.233715 0.259740 0.239936 0.237755 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 Cl O N N N C C C C C C C C C C C C C C C C C C -0.069209 -0.244122 -0.115586 -0.244317 -0.016660 0.070053 0.072945 0.057476 0.022489 0.060967 0.089062 0.091570 0.411384 0.416089 -0.038983 -0.120539 -0.054711 -0.090560 -0.105064 0.032855 -0.027807 -0.093772 -0.103561 0.00000 -2.32442309e-01 -5.17878201e-01 6.68136105e-01 3.02261371e+02 -3.81255828e+01 2.58946089e+02 2.76830480e+00 8.12382492e-01 1.44679811e+02 -9.5822 -3.2152 -0.0028 -0.0026 -0.0022 9.3418 18.9364 23.8370 35.0287 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 18.0579 23.7616 34.9105 41.2416 56.5266 65.5332 75.9823 90.2830 137.7472 175.5683 186.1649 202.6718 223.7041 241.2941 242.5238 280.3764 286.2849 329.1802 341.7086 374.1109 385.5410 386.7296 398.3702 406.0234 429.4882 439.0290 466.4991 471.7501 531.3930 557.6306 582.7477 590.5854 625.9670 658.6101 668.0019 686.8226 723.4931 738.3713 753.6163 775.9087 789.6705 808.8805 817.8635 839.0101 855.7771 863.6608 867.6657 890.3122 895.0287 909.8743 950.2160 956.6725 960.6928 965.6182 974.6618 979.3856 1027.2289 1028.9340 1051.0329 1051.5722 1054.2940 1064.3522 1073.9949 1082.8631 1091.2752 1098.8717 1107.0272 1110.0345 1130.5344 1154.9296 1184.2429 1191.5271 1202.9139 1223.2973 1233.2117 1245.8883 1267.0252 1272.7696 1281.1144 1292.9158 1297.1114 1312.0096 1318.0666 1331.3362 1335.8909 1344.7373 1349.4940 1361.4164 1367.9438 1373.7198 1380.4921 1387.0054 1413.0439 1435.7548 1442.0839 1447.1780 1450.6130 1458.3680 1470.8771 1471.6531 1474.0516 1475.1412 1519.3286 1538.4631 1565.0752 1577.4581 1611.0313 2866.2998 2869.8718 2883.0258 2951.6972 2967.1911 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