Gaussian 09 GINC-KIMIK2019 CBGUSER 000210942 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 359.2174095999997 0 1 AuxInfo=1/0/N:23,24,19,21,22,11,26,27,12,9,10,14,15,18,20,17,16,13,25,1,2,3,8,6,7,5,4/E:(4,5)(7,8)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:47FFFOO1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;;s7s11;s5s6s11;s4s9;s4s10;s7;s7;s16;s16;s18;s17;s17;s19;s20s23;s1s2s3s20;s8s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;s19;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10099.inp" -scrdir="/scratch/" chk=000210942.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 000210942 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 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 27 25 25 25 14 15 13 9 10 13 12 16 17 26 27 14 28 29 15 30 31 12 13 32 33 34 35 36 37 38 39 18 19 21 22 20 40 23 41 24 25 26 42 27 43 24 44 45 46 47 1.343 1.3448 1.3439 1.4397 1.4443 1.2226 1.4843 1.491 1.4061 1.4854 1.4357 1.4151 1.3607 1.3599 1.5402 1.1171 1.1075 1.5361 1.1168 1.1129 1.5405 1.5141 1.1105 1.1104 1.1169 1.1161 1.1055 1.1034 1.1038 1.1053 1.4096 1.4084 1.4133 1.4141 1.398 1.0938 1.395 1.0897 1.3999 1.5087 1.3987 1.0868 1.399 1.0863 1.3987 1.0916 1.0906 1.0976 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 14 9 9 10 12 12 16 26 6 6 6 14 14 28 6 6 6 15 15 30 12 12 12 13 13 32 7 7 7 11 11 34 5 5 6 4 4 4 9 9 36 4 4 4 10 10 38 7 7 18 7 7 21 16 16 20 16 16 23 18 18 24 17 17 26 17 17 27 19 19 24 20 20 23 1 1 1 2 2 3 8 8 21 8 8 22 4 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 15 10 13 13 16 17 17 27 14 28 29 28 29 29 15 30 31 30 31 31 13 32 33 32 33 33 11 34 35 34 35 35 6 11 11 9 36 37 36 37 37 10 38 39 38 39 39 18 19 19 21 22 22 20 40 40 23 41 41 24 25 25 26 42 42 27 43 43 24 44 44 23 45 45 2 3 20 3 20 20 21 46 46 22 47 47 113.2859 112.4732 123.8189 117.9913 117.8071 119.6534 121.639 117.46 110.2737 107.4925 111.7897 109.542 111.0483 106.5437 110.5244 109.6373 107.8482 110.7362 110.6432 107.3549 109.8455 109.8218 110.3121 110.9227 110.2501 105.6184 111.6996 109.2328 109.9505 110.0139 110.4431 105.2993 119.6246 122.3589 117.7838 110.2321 102.2571 109.2966 112.2623 112.2904 110.0247 110.7427 109.0814 102.0418 112.1954 112.3098 109.98 118.9525 121.0299 119.9633 121.461 120.2041 118.3349 119.3788 119.7211 120.8976 119.6259 120.6429 119.7313 120.8935 118.1327 120.9728 118.7464 121.5717 119.6778 118.7168 121.3173 119.9404 120.8459 119.6039 119.5496 119.2858 121.3288 119.3853 103.4733 103.5521 116.3429 103.9176 113.9308 114.141 123.357 115.829 120.8132 123.3782 115.8322 120.7896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 16 17 17 17 12 12 17 17 12 12 16 16 27 27 26 26 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 12 12 32 32 33 33 7 7 19 19 7 7 18 18 7 7 22 22 7 7 21 21 16 16 40 40 16 16 41 41 18 18 25 25 18 18 18 24 24 24 17 17 42 42 17 17 43 43 19 19 44 44 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 14 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 26 26 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 9 36 37 10 38 39 14 28 29 14 28 29 15 30 31 15 30 31 5 11 5 11 11 34 35 11 34 35 18 19 18 19 21 22 21 22 21 46 22 47 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 7 34 35 7 34 35 7 34 35 5 6 5 6 5 6 20 40 20 40 23 41 23 41 26 42 26 42 27 43 27 43 24 25 24 25 24 44 24 44 23 45 23 45 1 2 3 1 2 3 8 46 8 46 8 47 8 47 20 45 20 45 58.5674 178.1217 -65.3054 -57.842 66.106 -177.5677 53.7843 -65.5756 177.8402 -98.8974 141.7427 25.1585 -52.9488 -175.2922 68.1169 101.4697 -20.8737 -137.4646 163.3876 -22.0221 12.0902 -173.3195 -100.7536 137.3113 22.2277 68.5666 -53.3685 -168.4521 -139.3651 37.9531 51.539 -131.1428 -155.2654 24.7718 13.6337 -166.3291 0.3799 -179.9405 -0.232 179.6814 -55.2657 -168.554 66.8561 62.8421 -50.4463 -175.0361 -179.7484 66.9632 -57.6267 53.4543 -68.6906 166.816 175.1517 53.0068 -71.4866 -65.9365 171.9186 47.4252 175.1143 -63.4014 52.4138 -62.6326 58.8518 174.6669 53.381 174.8654 -69.3195 -2.7938 -177.2262 -124.3908 61.1768 118.9765 -55.4559 178.1239 -1.3105 0.7765 -178.658 -177.4039 2.6316 -0.1126 179.9229 -179.0359 1.6995 0.9275 -178.3371 179.1716 1.0127 -0.7923 -178.9512 -0.8239 179.5169 178.6037 -1.0555 -0.5218 179.7409 179.4431 -0.2942 0.2005 -179.6652 179.85 -0.0157 -179.2891 -59.0116 60.1492 1.052 121.3295 -119.5097 -0.7443 179.5914 178.5346 -1.1297 0.4555 -179.4537 178.6404 -1.2688 0.4807 -179.6509 -179.7818 0.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16364 LenP2D= 50281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.55D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00116 0.00188 0.00386 0.00575 0.00770 0.00914 0.01040 0.01101 0.01456 0.01484 0.01609 0.01848 0.01869 0.01912 0.01942 0.01983 0.01999 0.02051 0.02085 0.02104 0.02120 0.02129 0.02137 0.02153 0.02197 0.02270 0.02499 0.02768 0.03210 0.03492 0.04082 0.04334 0.04755 0.04855 0.05014 0.05311 0.05398 0.05440 0.05732 0.06176 0.06328 0.08468 0.08919 0.09024 0.09056 0.09121 0.09395 0.10103 0.10797 0.10827 0.11583 0.11838 0.12520 0.12930 0.13129 0.15663 0.15798 0.15955 0.15985 0.16002 0.16044 0.16052 0.16066 0.16638 0.16728 0.20751 0.21020 0.21285 0.22002 0.22056 0.22470 0.22812 0.22914 0.23056 0.23647 0.23939 0.24373 0.24953 0.25049 0.25080 0.25305 0.27432 0.27487 0.28211 0.28579 0.28940 0.31155 0.31848 0.31905 0.31964 0.32126 0.32286 0.32428 0.32530 0.32600 0.32749 0.32919 0.33094 0.33169 0.33278 0.33300 0.33836 0.33948 0.33978 0.34457 0.34637 0.34677 0.34787 0.35056 0.35214 0.35941 0.36757 0.37747 0.38208 0.39869 0.40436 0.41277 0.41664 0.42101 0.42770 0.43606 0.44071 0.44602 0.45740 0.46016 0.46347 0.46791 0.48963 0.50457 0.51570 0.52253 0.53623 0.55094 0.90104 RFO step: Lambda=-4.60847204D-09. 1 2 3 0.00210337 0.00000713 0.00000000 0.00000673 0.00000003 0.00000003 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 R48 R49 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 A84 A85 A86 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 2.67510 2.69807 2.67395 2.77628 2.79003 2.40882 2.79347 2.80203 2.62537 2.80940 2.69926 2.67775 2.58867 2.58180 2.92151 2.09606 2.08094 2.90886 2.08383 2.09433 2.92186 2.90262 2.09272 2.09290 2.08433 2.07879 2.08310 2.10154 2.09962 2.08214 2.68532 2.68904 2.69789 2.69669 2.66316 2.06629 2.66476 2.06834 2.67457 2.83987 2.65981 2.06532 2.66493 2.06508 2.66403 2.06870 2.06620 2.07117 2.07188 1.92261 1.98620 2.20483 2.09215 2.06650 2.07725 2.13944 2.01502 1.91508 1.90570 1.93404 1.90149 1.91666 1.89039 1.91713 1.88170 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0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00011 -0.00010 -0.00004 -0.00003 2.67523 2.69817 2.67373 2.77627 2.79004 2.40882 2.79347 2.80203 2.62539 2.80940 2.69932 2.67768 2.58867 2.58181 2.92151 2.09606 2.08093 2.90886 2.08383 2.09434 2.92187 2.90261 2.09271 2.09291 2.08434 2.07879 2.08310 2.10154 2.09962 2.08215 2.68536 2.68897 2.69789 2.69672 2.66307 2.06629 2.66481 2.06834 2.67467 2.83985 2.65980 2.06532 2.66491 2.06509 2.66398 2.06870 2.06621 2.07117 2.07188 1.92260 1.98621 2.20482 2.09214 2.06644 2.07729 2.13946 2.01501 1.91507 1.90571 1.93405 1.90150 1.91664 1.89039 1.91712 1.88171 1.90262 1.94739 1.91138 1.90291 1.92875 1.90830 1.91741 1.92283 1.92897 1.85619 1.96054 1.92719 1.89655 1.91466 1.92522 1.83556 2.12121 2.11038 2.05160 1.93871 1.84320 1.92009 1.93480 1.91426 1.91169 1.93712 1.91542 1.83900 1.92066 1.93822 1.91183 2.10939 2.10453 2.06808 2.13209 2.11966 2.03037 2.09590 2.09489 2.09185 2.10722 2.09375 2.08218 2.11906 2.08068 2.08320 2.08730 2.11464 2.08098 2.08591 2.12572 2.07134 2.10847 2.08513 2.08951 2.06740 2.10312 2.11258 1.84179 1.86329 1.96852 1.84357 1.96227 1.97408 2.17328 2.01940 2.09047 2.17434 2.01981 2.08903 1.03382 3.13265 -1.08910 -1.03469 1.09208 -3.13421 0.93454 -1.14838 3.05401 -2.21228 1.98798 -0.09282 -0.93744 -3.06286 1.15691 2.20901 0.08359 -1.97982 3.12440 -0.01953 -0.02271 3.11654 -1.92307 2.21672 0.21194 1.21850 -0.92490 -2.92967 -2.45430 0.63417 0.68732 -2.50740 -2.75157 0.33861 0.39000 -2.80301 -0.00573 3.12745 0.00138 3.13941 -0.97043 -3.01407 1.15589 1.11506 -0.92857 -3.04180 -3.10032 1.13923 -0.97400 0.96938 -1.15433 3.00895 3.05510 0.93139 -1.18852 -1.11963 3.03985 0.91994 -3.07958 -0.92914 1.08491 -0.96025 1.19018 -3.07895 1.07059 -3.06216 -1.04811 0.04390 -3.09537 -2.06680 1.07711 2.17012 -0.96915 3.10573 -0.00043 0.01617 -3.08999 -3.08934 0.06109 0.00037 -3.13238 3.10837 -0.00849 0.01572 -3.10114 -3.11267 0.05177 -0.01964 -3.13839 -0.01656 3.10108 3.08967 -0.07588 -0.01712 3.13798 3.11569 -0.01240 -0.00005 -3.12779 -3.11766 0.03779 2.60965 -1.59348 0.49284 -0.55540 1.52466 -2.67220 -0.00315 -3.13602 3.11419 -0.01868 0.01171 -3.12618 3.13118 -0.00672 0.01683 -3.13870 -3.13830 -0.01064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.018899 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.647665e-08 Optimization completed on the basis of negligible forces. -- 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 R48 R49 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 27 25 25 25 14 15 13 9 10 13 12 16 17 26 27 14 28 29 15 30 31 12 13 32 33 34 35 36 37 38 39 18 19 21 22 20 40 23 41 24 25 26 42 27 43 24 44 45 46 47 1.4156 1.4278 1.415 1.4691 1.4764 1.2747 1.4782 1.4828 1.3893 1.4867 1.4284 1.417 1.3699 1.3662 1.546 1.1092 1.1012 1.5393 1.1027 1.1083 1.5462 1.536 1.1074 1.1075 1.103 1.1 1.1023 1.1121 1.1111 1.1018 1.421 1.423 1.4277 1.427 1.4093 1.0934 1.4101 1.0945 1.4153 1.5028 1.4075 1.0929 1.4102 1.0928 1.4097 1.0947 1.0934 1.096 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|-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 A84 A85 A86 14 9 9 10 12 12 16 26 6 6 6 14 14 28 6 6 6 15 15 30 12 12 12 13 13 32 7 7 7 11 11 34 5 5 6 4 4 4 9 9 36 4 4 4 10 10 38 7 7 18 7 7 21 16 16 20 16 16 23 18 18 24 17 17 26 17 17 27 19 19 24 20 20 23 1 1 1 2 2 3 8 8 21 8 8 22 4 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 15 10 13 13 16 17 17 27 14 28 29 28 29 29 15 30 31 30 31 31 13 32 33 32 33 33 11 34 35 34 35 35 6 11 11 9 36 37 36 37 37 10 38 39 38 39 39 18 19 19 21 22 22 20 40 40 23 41 41 24 25 25 26 42 42 27 43 43 24 44 44 23 45 45 2 3 20 3 20 20 21 46 46 22 47 47 110.1574 113.8008 126.3275 119.8712 118.4018 119.0174 122.5808 115.4524 109.7262 109.1883 110.8126 108.9471 109.8162 108.3115 109.8433 107.8133 109.0115 111.5771 109.5143 109.0299 110.51 109.3355 109.8595 110.1672 110.5258 106.3524 112.329 110.42 108.6661 109.7009 110.309 105.1686 121.5364 120.9155 117.5479 111.0789 105.6072 110.013 110.8562 109.6801 109.5323 110.9881 109.7462 105.3665 110.046 111.0516 109.5399 120.8614 120.5823 118.4885 122.1577 121.4483 116.333 120.0884 120.0267 119.8538 120.7359 119.9638 119.2984 121.4135 119.1871 119.3853 119.593 121.1595 119.2326 119.5133 121.7945 118.6797 120.8087 119.4677 119.7191 118.4511 120.4992 121.0448 105.5355 106.7594 112.7954 105.6171 112.4364 113.0947 124.5193 115.7027 119.7763 124.5799 115.7266 119.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 16 17 17 17 12 12 17 17 12 12 16 16 27 27 26 26 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 12 12 32 32 33 33 7 7 19 19 7 7 18 18 7 7 22 22 7 7 21 21 16 16 40 40 16 16 41 41 18 18 25 25 18 18 18 24 24 24 17 17 42 42 17 17 43 43 19 19 44 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 14 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 26 26 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 9 36 37 10 38 39 14 28 29 14 28 29 15 30 31 15 30 31 5 11 5 11 11 34 35 11 34 35 18 19 18 19 21 22 21 22 21 46 22 47 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 7 34 35 7 34 35 7 34 35 5 6 5 6 5 6 20 40 20 40 23 41 23 41 26 42 26 42 27 43 27 43 24 25 24 25 24 44 24 44 23 45 23 45 1 2 3 1 2 3 8 46 8 46 8 47 8 47 20 45 20 59.2334 179.4872 -62.4013 -59.2842 62.571 -179.5774 53.5456 -65.7959 174.9837 -126.7336 113.9249 -5.2955 -53.7116 -175.4884 66.2856 126.5478 4.771 -113.4549 178.9984 -1.1353 -1.2963 178.5701 -110.1669 127.0281 12.1635 69.8108 -52.9942 -167.8588 -140.6559 36.3047 39.3673 -143.6721 -157.6182 19.4351 22.3585 -160.5883 -0.3285 179.1927 0.0779 179.8756 -55.6018 -172.6925 66.2272 63.8875 -53.2032 -174.2835 -177.6363 65.273 -55.8073 55.5422 -66.1379 172.4 175.0439 53.3638 -68.0983 -64.1488 174.1712 52.7091 -176.4327 -53.2235 62.1723 -55.0093 68.1999 -176.4043 61.3489 -175.4419 -60.0461 2.5421 -177.3251 -118.3878 61.745 124.3686 -55.4986 177.9564 -0.015 0.9335 -177.0379 -177.0165 3.4924 0.015 -179.476 178.0944 -0.4904 0.8992 -177.6855 -178.3414 2.9669 -1.1248 -179.8165 -0.9503 177.6768 177.0247 -4.3482 -0.9816 179.7958 178.5128 -0.7098 -0.0083 -179.2136 -178.6327 2.1619 149.9294 -90.8711 28.6476 -31.4153 87.7843 -152.697 -0.1791 -179.682 178.4331 -1.0698 0.6722 -179.1181 179.4047 -0.3856 0.9704 -179.8288 -179.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.2174095999997 AuxInfo=1/0/N:23,24,19,21,22,11,26,27,12,9,10,14,15,18,20,17,16,13,25,1,2,3,8,6,7,5,4/E:(4,5)(7,8)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:47FFFOO1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;;s7s11;s5s6s11;s4s9;s4s10;s7;s7;s16;s16;s18;s17;s17;s19;s20s23;s1s2s3s20;s8s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;s19;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110319 0.000000 2.110807 2.117516 0.000000 13.103534 12.421397 12.486946 0.000000 9.513148 9.206216 8.700192 4.586675 0.000000 10.481680 10.038174 9.967630 2.852137 2.274033 0.000000 6.115785 5.266694 5.268219 7.283548 4.197942 4.992658 0.000000 8.315157 6.517161 7.345672 8.501946 7.342448 7.427412 4.243524 0.000000 10.910079 10.284440 10.506469 2.445094 3.634228 1.484280 5.384460 7.084113 0.000000 11.721474 11.376431 11.149668 2.452948 2.733413 1.490971 6.295702 8.714611 2.473446 0.000000 8.256484 7.626478 7.624461 4.879886 2.401800 2.500843 2.504319 5.392274 2.980585 3.864711 0.000000 7.232257 6.622007 6.346639 6.189482 2.724062 3.807528 1.485401 5.138642 4.493854 4.977892 1.540483 0.000000 9.397275 8.948189 8.727396 3.969854 1.222580 1.406070 3.824804 6.684605 2.550146 2.483520 1.514085 2.499838 0.000000 12.060615 11.258610 11.485283 1.439674 4.345942 2.481842 6.234415 7.203510 1.540190 2.886277 3.939620 5.329512 3.437595 0.000000 12.789816 12.249847 12.073756 1.444257 3.658883 2.487684 7.028924 8.787603 2.883908 1.536100 4.637333 5.746010 3.399209 2.408834 0.000000 4.847683 4.299076 4.313945 8.299888 4.980426 5.781612 1.435710 5.149713 6.211489 7.085215 3.429845 2.501477 4.670868 7.269769 8.020310 0.000000 6.628678 5.349130 5.700713 7.446850 5.074815 5.567299 1.415121 2.828501 5.658440 6.909721 3.140903 2.507777 4.544786 6.260025 7.395906 2.489047 0.000000 3.684353 2.972008 2.983946 9.636992 6.234455 7.169038 2.451007 5.286298 7.577729 8.457528 4.771695 3.689005 6.016620 8.576081 9.353947 1.409563 3.050583 0.000000 5.062828 4.997721 5.003058 8.171796 4.868891 5.476634 2.475768 6.294922 5.959530 6.736791 3.501031 2.971718 4.533195 7.227937 7.871495 1.408376 3.640691 2.439956 0.000000 2.424442 2.393852 2.396006 10.692390 7.186536 8.101071 3.729350 6.503769 8.534161 9.365973 5.835538 4.837266 7.005933 9.656293 10.389562 2.423815 4.397788 1.398038 2.798872 0.000000 6.208984 4.668857 5.527087 8.402487 6.360079 6.603393 2.467300 2.429187 6.478118 8.019873 4.232368 3.779538 5.718375 7.109145 8.515088 2.920163 1.413283 3.073654 4.019565 4.225574 0.000000 7.888326 6.519886 6.741580 6.977093 5.033008 5.528483 2.452690 2.428901 5.581209 6.737904 3.391915 2.912534 4.555400 5.840146 6.942809 3.766035 1.414096 4.318708 4.873371 5.703882 2.427783 0.000000 4.223497 4.664154 4.656992 9.405950 6.046361 6.664232 3.744204 7.342457 7.152253 7.860146 4.861265 4.316557 5.791966 8.494364 9.088585 2.423193 4.822821 2.801975 1.394975 2.414898 4.954116 6.129947 0.000000 2.825145 3.490571 3.480851 10.600364 7.116371 7.894239 4.243480 7.442821 8.360359 9.113206 5.884282 5.101397 6.922069 9.631613 10.282181 2.808480 5.139770 2.433890 2.429676 1.399865 5.048927 6.489638 1.398743 0.000000 1.342957 1.344756 1.343921 12.090974 8.547247 9.549138 4.943748 7.061660 9.963474 10.811485 7.220933 6.130947 8.414720 11.026332 11.789222 3.793720 5.374974 2.493954 4.307366 1.508714 5.005018 6.592132 3.807954 2.531727 0.000000 7.166118 5.379308 6.426882 8.857311 7.347243 7.432528 3.728158 1.360717 7.120187 8.822232 5.216181 4.900713 6.653444 7.513884 9.116325 4.311431 2.419740 4.328011 5.409207 5.420686 1.398708 2.757267 6.314233 6.328355 5.971412 0.000000 8.605219 6.985167 7.456688 7.577800 6.284271 6.536896 3.719079 1.359863 6.349047 7.725766 4.589187 4.296304 5.728116 6.378862 7.733213 4.899881 2.420286 5.249496 6.044100 6.592080 2.757153 1.398959 7.235618 7.481876 7.301127 2.325363 0.000000 11.384307 10.876413 11.156887 2.729720 4.361119 2.108999 6.190195 7.982696 1.117131 2.744360 3.828155 5.346979 3.350863 2.184317 3.290600 6.848388 6.536461 8.230258 6.398592 9.067218 7.250103 6.587410 7.463975 8.741114 10.527757 7.921054 7.343562 0.000000 10.130356 9.404150 9.784131 3.408672 3.934694 2.156420 4.691575 6.208442 1.107535 3.444612 2.541031 4.062438 2.723785 2.196387 3.897424 5.489360 4.844765 6.814118 5.310099 7.774843 5.523217 4.893230 6.513463 7.656842 9.173808 6.147424 5.610760 1.783039 0.000000 11.560456 11.337479 10.904624 3.419795 2.289634 2.142315 6.314524 9.076151 3.433080 1.116831 4.075174 4.893905 2.566946 3.882855 2.195851 7.050264 7.075874 8.377544 6.700249 9.250592 8.280187 6.922967 7.775114 8.994428 10.670625 9.168281 8.017183 3.763180 4.281409 0.000000 12.165143 11.928565 11.760847 2.777602 3.599825 2.116263 7.008755 9.506928 2.770835 1.112864 4.563847 5.757826 3.288144 3.337033 2.191668 7.656581 7.672022 9.053581 7.129743 9.857209 8.692238 7.620597 8.142328 9.462587 11.337293 9.526473 8.601240 2.572107 3.777085 1.796456 0.000000 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3.451936 3.446889 2.183898 6.184699 7.628779 2.184645 1.093383 2.732761 7.433308 8.619456 9.518296 8.773611 10.329710 10.463058 7.695504 6.644643 6.965105 5.717155 11.296736 10.996919 11.786779 12.544788 4.346527 4.342050 5.358191 8.044692 2.516368 0.000000 7.504958 5.721984 5.888650 9.968154 8.298364 8.324051 4.655399 2.092869 8.040522 9.742478 6.194555 5.901812 7.615637 8.580834 10.150907 5.055189 3.444831 4.829993 6.190911 5.794807 2.171299 3.852117 6.975701 6.814063 6.096326 1.096016 3.293917 8.745348 7.011055 10.002337 10.412122 5.532207 6.305831 6.165154 6.752584 8.738046 8.030686 9.735548 11.247913 4.263833 6.669971 2.485605 4.942038 7.922382 7.662439 0.000000 9.611753 8.583805 7.761961 7.952550 6.285288 6.615800 4.648865 2.090239 6.768540 7.685914 5.135662 4.962494 5.921280 6.883162 7.762615 5.901009 3.445371 6.245439 7.095203 7.629612 3.851827 2.173150 8.339979 8.590473 8.290754 3.295157 1.096392 7.803770 6.120863 7.716852 8.653251 4.292444 5.910391 4.512209 6.010882 7.390481 5.968408 6.993102 8.752569 5.628158 7.193362 4.942298 2.477782 9.252277 9.642878 4.172399 0.000000 0.3250358 0.0773596 0.0673319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16194 LenP2D= 49663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.75D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1348.18603395534 -1348.16206128608 0.023972669258 -1348.45837867833 -0.296317392243 -1348.44802614106 0.010352537269 -1348.57947276910 -0.131446628046 -1348.59149513452 -0.012022365418 -1348.59214896476 -0.000653830243 -1348.59259991734 -0.000450952573 -1348.59262532574 -0.000025408401 -1348.59299294207 -0.000367616332 -1348.59300003268 -0.000007090613 -1348.59299644155 0.000003591131 -1348.59300150093 -0.000005059378 -1348.59300166800 -0.000000167076 -1348.59300167735 -0.000000009345 -1348.59300167755 -0.000000000196 -1348.59300167756 -0.000000000014 -1348.59300167760 -0.000000000041 -1348.59300168 18 1.343490715585e+03 -8.030856916935e+03 2.901579649213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69028390e+00 -1.36678941e+00 -9.09360873e-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 46 47 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033161944 -0.057291522 -0.027333381 0.003438689 0.064675740 -0.037038455 -0.002803552 0.007746072 0.074111958 -0.018326606 0.002358542 -0.008614568 0.007200287 -0.025080565 0.066505218 -0.003236994 0.012114991 0.002129455 -0.000416069 -0.006851049 -0.003125426 0.000321428 0.014305065 -0.002094814 0.005097457 -0.005962392 -0.009548929 0.003049667 -0.014107749 0.004760860 0.003293455 0.007286905 -0.006158812 0.003292730 -0.000304466 0.008233615 -0.015564949 0.011169926 -0.056758403 -0.002783737 0.002622442 -0.010778508 -0.007546814 -0.005989815 0.002186148 -0.009422366 0.013409896 0.006790748 0.001301889 -0.015714685 0.007584108 0.000035887 0.004988044 0.001760613 -0.006073282 -0.000783803 0.000800150 0.010387336 0.001379922 0.000432395 0.003985871 0.001415277 -0.004099655 -0.002787079 0.001782397 0.001860503 -0.001098533 -0.010059116 -0.003978555 0.007563710 -0.008898402 -0.004094545 -0.033548070 -0.013450057 -0.008404572 0.000444053 0.003631075 -0.001945279 -0.001401780 0.004607361 -0.000949534 -0.000080897 0.004925028 0.003941840 -0.001868924 -0.001767113 0.003416410 0.000924487 0.006181204 -0.007661736 -0.000396806 0.004449503 0.001318837 0.001511747 -0.001627903 0.001287739 -0.001273651 0.000744734 0.001874541 0.001470452 -0.006211132 -0.005862967 -0.000179875 0.009033425 -0.004232207 0.007777791 0.001981470 -0.000780027 0.006658062 0.003681682 0.002063789 0.003810680 -0.000610758 0.005595636 0.004424957 -0.003452200 0.005963498 0.000023250 -0.000160225 0.000558343 -0.002148932 -0.000465518 -0.000371339 0.002119966 -0.002345312 -0.001750484 -0.003049850 0.000031341 0.002908829 -0.000292801 -0.001883861 -0.001119795 0.003415393 0.000270656 0.000252141 -0.000731330 -0.000988319 0.000404502 0.000321707 -0.000786734 -0.000039884 0.074111958 0.014533076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1348.62239133954 -1348.62241515059 -0.000023811049 -1348.62258911197 -0.000173961389 -1348.62259141611 -0.000002304133 -1348.62259172970 -0.000000313592 -1348.62259425729 -0.000002527587 -1348.62259466932 -0.000000412032 -1348.62259467270 -0.000000003386 -1348.62259467291 -0.000000000206 -1348.62259467303 -0.000000000124 -1348.62259467304 -0.000000000006 -1348.62259467 11 1.342327169379e+03 -7.961135325007e+03 2.867511797207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.307534 -24.307093 -24.300175 -18.781040 -18.746385 -14.057872 -14.052264 -13.995938 -10.155426 -10.017199 -9.980537 -9.977345 -9.965905 -9.962119 -9.960486 -9.956822 -9.956563 -9.946842 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282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.13103 0.86124 1.03057 0.91214 1.28427 1.23099 1.39467 0.42007 0.40263 0.49678 1.13104 0.86124 1.03128 0.91324 1.37184 1.33327 1.19915 0.47476 0.46273 0.38762 1.13103 0.86124 1.03042 0.91337 1.41336 1.27162 1.22516 0.49666 0.42211 0.39910 1.13243 0.85934 0.95108 0.90111 1.10418 1.27156 1.02348 0.34243 0.42308 0.23292 1.13251 0.85921 0.96991 0.87125 1.29462 1.05594 1.02748 0.45656 0.37922 0.24399 1.15921 0.83108 0.82004 0.69742 0.96999 1.13108 0.97426 0.10422 0.36912 0.09028 1.15908 0.83111 0.80396 0.76791 0.98694 0.94541 1.16649 0.15590 0.06111 0.36907 1.15981 0.83030 0.89425 0.74826 0.87381 1.15356 0.88264 0.09105 0.28489 0.09541 1.17429 0.81423 0.73407 0.63226 0.93414 0.92124 0.79208 0.11583 0.16739 0.09119 1.17428 0.81422 0.73373 0.62061 0.79888 0.89324 0.95806 0.04589 0.12817 0.19876 1.17423 0.81412 0.72202 0.66599 0.86020 0.92641 0.90170 0.10131 0.20520 0.16673 1.17430 0.81416 0.72960 0.69587 0.79435 0.93654 0.90515 0.05942 0.24837 0.12437 1.17456 0.81416 0.78805 0.24517 0.86590 0.76493 0.84396 0.05314 0.15047 0.03602 1.17441 0.81418 0.74584 0.60049 0.76780 0.87886 0.94031 0.06059 0.12047 0.18661 1.17441 0.81418 0.74610 0.60573 0.93452 0.91924 0.73256 0.15425 0.15043 0.07001 1.17438 0.81405 0.76289 0.32876 0.87420 0.88152 0.81633 -0.11451 -0.07964 0.10894 1.17441 0.81413 0.76782 0.30712 0.87704 0.82714 0.86216 0.03969 -0.08695 0.00367 1.17432 0.81394 0.74798 0.58343 0.90354 0.92568 0.80129 0.08630 0.24238 0.22512 1.17436 0.81404 0.75178 0.55349 0.94297 0.89195 0.78683 0.15829 0.08838 0.21562 1.17429 0.81403 0.75553 0.40372 0.86885 0.91554 0.84579 -0.14618 -0.12424 0.16997 1.17432 0.81407 0.74892 0.53200 0.86742 0.92551 0.84556 0.19997 0.03285 0.18228 1.17430 0.81407 0.74635 0.53629 0.87113 0.91639 0.85369 0.21739 -0.01809 0.21098 1.17440 0.81410 0.75531 0.53439 0.91305 0.91346 0.78132 -0.05355 0.15265 0.22089 1.17436 0.81406 0.75124 0.57100 0.94191 0.88916 0.78727 0.13319 0.10239 0.20782 1.17490 0.81368 0.81380 0.37645 0.88687 0.70319 0.69017 0.10835 0.09909 0.08583 1.17444 0.81414 0.76804 0.50417 0.82769 0.90982 0.83967 0.17140 0.15890 0.17281 1.17444 0.81412 0.76694 0.51122 0.82929 0.92460 0.82413 0.16565 0.17111 0.17045 0.51090 0.25456 0.51520 0.24741 0.50302 0.23021 0.51125 0.25984 0.50858 0.22447 0.51005 0.24428 0.51194 0.22351 0.51285 0.21975 0.51447 0.25873 0.51164 0.29369 0.51204 0.28552 0.51455 0.25743 0.50988 0.18437 0.51623 0.23827 0.51334 0.22482 0.51515 0.24354 0.51465 0.24760 0.51143 0.22090 0.51628 0.24161 0.51668 0.24348 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 46 47 F F F O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.164383 -0.166169 -0.164057 -0.241610 -0.290699 -0.146688 -0.246992 -0.013976 -0.376706 -0.365845 -0.537921 -0.482135 0.263622 -0.289572 -0.301427 0.433097 0.413782 -0.503986 -0.377701 0.322689 -0.322905 -0.322505 -0.206010 -0.372425 0.247671 -0.341073 -0.351938 0.234545 0.237389 0.266763 0.228908 0.266953 0.245668 0.264552 0.267398 0.226798 0.194669 0.202440 0.228014 0.305759 0.245496 0.261838 0.241304 0.237756 0.267669 0.242105 0.239840 0.00000 -1.87848214e+00 -1.41089897e+00 -9.95552601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7746 -3.5861 -2.5304 6.4854 -182.4970 -168.6201 -159.3391 -4.6469 -2.5301 8.2330 -12.3449 1.5320 10.8130 -4.6469 -2.5301 8.2330 -59.6910 -141.3429 -13.9989 13.7238 -12.1837 29.1875 17.0804 16.7655 -14.3000 -5.5240 -16435.9028 -4004.6422 -891.6173 203.2102 -498.8352 -134.1582 61.7964 124.0741 -24.6054 -2824.9231 -2571.5674 -692.3184 -14.0897 -65.6802 -43.6425 0 -1348.6225947 3.994E-9 4.071E-6 -9.1781617,1.1389741,8.0391877,-3.45489,-1.8810419,6.1210127 C01 [X(C19H20F3N3O2)] -1.8784821 -1.410899 -0.9955526 @ -0.000007588 0.000004965 -0.000001100 0.000003401 0.000004230 -0.000015821 0.000003730 -0.000000136 -0.000000191 -0.000003120 0.000001972 -0.000001723 0.000001269 -0.000004425 0.000002126 -0.000005409 0.000003858 -0.000001349 -0.000009043 0.000018237 -0.000000212 -0.000000490 0.000003662 0.000000870 0.000001548 -0.000000867 -0.000001518 0.000001394 -0.000001192 0.000000687 -0.000000536 0.000007777 0.000001955 0.000002707 -0.000000519 0.000006134 0.000005981 -0.000000996 -0.000002293 0.000000741 -0.000002193 0.000002855 0.000001128 -0.000003265 0.000001527 0.000006024 -0.000010772 -0.000009778 0.000003998 -0.000018190 -0.000003270 0.000006257 0.000000810 -0.000001215 -0.000002702 0.000007271 -0.000000195 -0.000007400 0.000002402 0.000007334 0.000000887 0.000002242 0.000003002 -0.000002532 0.000001613 0.000001312 0.000005005 -0.000000924 -0.000005422 -0.000002355 -0.000000934 -0.000004320 0.000004310 -0.000005329 0.000010380 0.000002639 -0.000000320 0.000005679 -0.000002469 -0.000003029 -0.000001836 -0.000000500 0.000000312 0.000000023 0.000000178 0.000000990 0.000000786 -0.000001909 -0.000001587 0.000000020 0.000001150 -0.000001184 0.000000722 -0.000000508 -0.000002400 -0.000000668 -0.000003606 -0.000003370 -0.000000373 -0.000000115 -0.000000127 0.000001273 0.000001324 -0.000000958 -0.000002647 0.000000901 0.000001005 0.000000721 -0.000000867 0.000001480 0.000001536 0.000001409 -0.000001428 0.000001350 -0.000000300 -0.000000293 0.000000867 -0.000002679 -0.000001145 0.000001378 -0.000000251 0.000001238 -0.000000465 -0.000000027 0.000002412 -0.000001140 -0.000000976 -0.000000041 0.000001701 0.000000277 0.000000495 -0.000000920 0.000000189 0.000000566 -0.000001246 -0.000001222 -0.000000429 -0.000000460 0.000000157 -0.000001488 0.000003923 359.2174095999997 AuxInfo=1/0/N:23,24,19,21,22,11,26,27,12,9,10,14,15,18,20,17,16,13,25,1,2,3,8,6,7,5,4/E:(4,5)(7,8)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:47FFFOO1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;;s7s11;s5s6s11;s4s9;s4s10;s7;s7;s16;s16;s18;s17;s17;s19;s20s23;s1s2s3s20;s8s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;s19;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210942 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.2174095999997 0 1 AuxInfo=1/0/N:23,24,19,21,22,11,26,27,12,9,10,14,15,18,20,17,16,13,25,1,2,3,8,6,7,5,4/E:(4,5)(7,8)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:47FFFOO1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;;s7s11;s5s6s11;s4s9;s4s10;s7;s7;s16;s16;s18;s17;s17;s19;s20s23;s1s2s3s20;s8s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;s19;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6556.inp" -scrdir="/scratch/" chk=000210942-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 000210942 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 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000062 0.000016 0.072688 0.022316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.678793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2402.6737494604 310 728 310 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 47 47 47 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 0 0 359.2174095999997 AuxInfo=1/0/N:23,24,19,21,22,11,26,27,12,9,10,14,15,18,20,17,16,13,25,1,2,3,8,6,7,5,4/E:(4,5)(7,8)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:47FFFOO1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;;s7s11;s5s6s11;s4s9;s4s10;s7;s7;s16;s16;s18;s17;s17;s19;s20s23;s1s2s3s20;s8s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;s19;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263866 0.000000 2.271856 2.264609 0.000000 13.395126 12.880308 12.675687 0.000000 9.565394 9.644495 8.866537 4.922855 0.000000 10.676238 10.383538 10.045401 2.877878 2.325397 0.000000 6.105695 5.633253 5.101527 7.577906 4.235515 5.012638 0.000000 8.473100 7.078381 6.658246 8.851693 7.185291 7.336606 4.307599 0.000000 11.030389 10.478143 10.423269 2.486410 3.712268 1.478242 5.393285 7.235568 0.000000 11.874391 11.732465 11.290715 2.485418 2.801726 1.482770 6.333118 8.630739 2.480507 0.000000 8.344703 7.950256 7.584620 5.116251 2.448672 2.502653 2.519423 5.427906 2.980394 3.881247 0.000000 7.152706 6.970154 6.299964 6.535743 2.756113 3.818127 1.486668 5.182152 4.509473 5.015360 1.546184 0.000000 9.513036 9.333504 8.819245 4.194235 1.274691 1.389286 3.863687 6.619615 2.559011 2.486099 1.536000 2.532626 0.000000 12.353159 11.674708 11.576389 1.469142 4.649427 2.473468 6.510568 7.572577 1.545997 2.892065 4.169011 5.660738 3.645369 0.000000 13.087146 12.778636 12.337739 1.476422 3.975502 2.473380 7.283532 8.879939 2.894350 1.539305 4.833131 6.056125 3.591691 2.415188 0.000000 4.844049 4.527320 4.220652 8.598300 5.140416 5.944991 1.428388 5.228211 6.276966 7.243422 3.527779 2.504118 4.824753 7.542384 8.338199 0.000000 6.653502 5.785317 5.262013 7.785240 5.005423 5.542384 1.417005 2.891021 5.739567 6.900000 3.159651 2.502364 4.528080 6.600425 7.601719 2.495602 0.000000 3.673610 3.284008 2.816491 9.949402 6.391892 7.323884 2.478295 5.309474 7.643594 8.617457 4.867607 3.724302 6.167821 8.854732 9.681182 1.421012 3.031517 0.000000 5.042825 5.009319 5.041675 8.476917 5.142412 5.787700 2.476572 6.469180 6.091930 7.013626 3.675327 2.967416 4.795201 7.511555 8.252159 1.422981 3.712526 2.444001 0.000000 2.431208 2.436118 2.434913 11.006547 7.411878 8.339378 3.762941 6.569520 8.633736 9.600596 5.969711 4.875493 7.217560 9.934156 10.758106 2.452205 4.411073 1.409283 2.806519 0.000000 6.390286 5.076885 4.946638 8.693259 6.353805 6.633783 2.489904 2.458223 6.581844 8.054882 4.289728 3.802018 5.753309 7.391088 8.692325 2.982946 1.427662 3.074415 4.179249 4.282902 0.000000 7.867139 7.045662 6.280170 7.374748 4.821180 5.389708 2.480783 2.458111 5.676200 6.626239 3.370222 2.914960 4.436632 6.260686 7.108322 3.779381 1.427026 4.312489 4.942178 5.718653 2.425298 0.000000 4.216277 4.498930 4.828438 9.710240 6.370819 7.041576 3.767931 7.540756 7.312720 8.202713 5.056879 4.330627 6.096227 8.773615 9.503586 2.462600 4.908633 2.821712 1.410130 2.427265 5.140373 6.209206 0.000000 2.831256 3.264371 3.693618 10.919277 7.423363 8.237634 4.287219 7.599006 8.509596 9.437267 6.069896 5.142121 7.208313 9.918351 10.698871 2.859523 5.207765 2.463418 2.451970 1.415323 5.197495 6.552781 1.409743 0.000000 1.415604 1.427759 1.414995 12.404497 8.763770 9.762039 4.990003 7.076106 10.045443 11.031835 7.343061 6.188160 8.612781 11.295675 12.153319 3.821661 5.372534 2.511985 4.308916 1.502793 5.008646 6.596643 3.804327 2.519686 0.000000 7.388211 5.856185 5.726004 9.146128 7.267604 7.404499 3.761468 1.369866 7.241104 8.797817 5.256154 4.923484 6.637039 7.804259 9.228276 4.380165 2.450300 4.335394 5.583829 5.485421 1.407508 2.756369 6.522155 6.493605 5.975525 0.000000 8.640378 7.552958 6.858694 7.969819 6.043110 6.372975 3.757497 1.366232 6.473608 7.580208 4.576490 4.310338 5.594257 6.800916 7.832918 4.933215 2.451092 5.245932 6.151705 6.617237 2.755632 1.410218 7.357715 7.574348 7.298830 2.313388 0.000000 11.292331 10.798768 10.894861 2.764191 4.302577 2.119743 5.999854 8.127481 1.109186 2.780642 3.656349 5.140709 3.226100 2.175770 3.325793 6.691045 6.490014 8.082105 6.277540 8.938686 7.261481 6.595234 7.367172 8.643753 10.387529 8.005534 7.440193 0.000000 10.278774 9.574690 9.620689 3.432418 3.963369 2.134143 4.661783 6.345525 1.101183 3.431144 2.500244 4.030544 2.695845 2.181049 3.876611 5.534818 4.898715 6.853577 5.447608 7.859793 5.610715 4.954506 6.687509 7.808443 9.232872 6.257534 5.709631 1.791757 0.000000 11.723094 11.750476 11.114717 3.447772 2.292327 2.101183 6.315745 8.797186 3.406295 1.102713 4.049380 4.890999 2.518553 3.867653 2.198612 7.224140 6.955133 8.550591 7.041808 9.533456 8.219399 6.625939 8.215265 9.404749 10.936395 9.003004 7.651654 3.772910 4.222616 0.000000 12.155770 12.079077 11.766018 2.771479 3.491919 2.120736 6.896759 9.455532 2.782560 1.108274 4.456265 5.607797 3.159763 3.329252 2.176572 7.647213 7.586353 9.051890 7.216166 9.919311 8.686021 7.469514 8.291461 9.600494 11.389163 9.508955 8.470462 2.623685 3.791257 1.800337 0.000000 8.766707 8.115256 7.792084 4.966696 3.158527 2.817947 2.733833 4.613379 2.951958 4.227538 1.107421 2.179663 2.181410 3.832632 4.855387 3.939302 2.839580 5.151802 4.345432 6.362798 3.860344 2.783815 5.740933 6.631780 7.643112 4.591449 3.780332 3.820062 2.267522 4.515542 4.923588 0.000000 8.145863 7.698871 7.630451 5.284119 3.194493 2.781094 2.790860 5.879829 2.886101 4.190462 1.107514 2.186490 2.186051 4.274787 5.217171 3.429686 3.557026 4.823860 3.237592 5.757749 4.429625 4.089794 4.530678 5.659211 7.188963 5.489160 5.235687 3.274796 2.272273 4.529592 4.520788 1.773017 0.000000 7.636534 7.529643 6.562967 6.658613 2.581538 4.057550 2.137982 5.118311 4.937118 5.081822 2.181070 1.102979 2.718824 5.891520 6.005397 3.273920 2.758579 4.264644 3.927432 5.486866 4.176921 2.679248 5.229629 5.910709 6.672669 5.114335 4.046789 5.696784 4.578956 4.784628 5.823391 2.565938 3.095706 0.000000 6.836387 6.972781 6.277910 6.948559 2.745010 4.095948 2.113556 6.189225 4.926828 5.139143 2.186660 1.100048 2.798262 6.213785 6.373675 2.538862 3.395261 3.760617 2.583777 4.681162 4.595667 3.948958 3.805951 4.721456 6.053741 5.824394 5.355150 5.380589 4.581499 4.905556 5.578853 3.094118 2.526995 1.749751 0.000000 12.819565 11.999565 12.083608 2.060321 5.666245 3.432456 7.110071 7.888156 2.195156 3.874500 4.894967 6.419340 4.584923 1.102330 3.341304 8.073432 7.119923 9.358528 8.006026 10.395544 7.736453 6.857347 9.214475 10.350682 11.738728 8.068444 7.275624 2.480054 2.566284 4.902746 4.120088 4.476756 4.824182 6.747841 6.995303 0.000000 12.253329 11.509137 11.283319 2.124478 4.591716 2.777008 6.246850 6.828894 2.187427 3.305576 4.072985 5.453593 3.657877 1.112086 2.689524 7.417743 6.144360 8.656095 7.595499 9.834403 6.949987 5.600949 8.928223 9.975857 11.130395 7.222270 6.005495 3.095900 2.492399 4.081751 4.013742 3.514665 4.411276 5.527173 6.153378 1.808753 0.000000 13.017781 12.661672 12.088992 2.126673 3.892239 2.780310 7.074378 8.294152 3.308843 2.185501 4.772314 5.878804 3.607496 2.688384 1.111071 8.251571 7.240851 9.526914 8.352582 10.692954 8.359198 6.562842 9.670165 10.777583 12.027866 8.783460 7.185890 4.011858 4.096927 2.504468 3.097706 4.639067 5.356662 5.656820 6.324228 3.672249 2.482159 0.000000 14.010084 13.787345 13.309932 2.063006 4.716117 3.433900 8.293440 9.945764 3.875158 2.191333 5.846511 7.011131 4.515304 3.336973 1.101824 9.315846 8.659071 10.666271 9.168215 11.713814 9.775892 8.147536 10.378709 11.603799 13.121552 10.318798 8.872023 4.113737 4.908009 2.607822 2.482218 5.933720 6.208441 6.920979 7.240512 4.113670 3.670850 1.807594 0.000000 3.993524 3.383475 2.475554 10.269653 6.723358 7.724916 2.715301 4.655745 8.059435 9.021122 5.233432 4.035052 6.538479 9.146401 9.977524 2.184013 2.800917 1.093435 3.439676 2.171595 2.719485 3.910638 3.914272 3.448053 2.712261 3.767433 4.660153 8.615985 7.244734 8.921792 9.564233 5.343828 5.367196 4.345633 4.270447 9.665676 8.817979 9.704832 10.981634 0.000000 6.106877 6.065206 6.110805 7.550771 4.446051 4.879773 2.711819 6.762558 5.180588 6.068999 3.038776 2.711024 4.004558 6.655121 7.344842 2.186004 3.991806 3.440406 1.094517 3.900864 4.631291 5.061161 2.167255 3.435813 5.403092 5.995353 6.321001 5.282247 4.632863 6.158092 6.195109 3.849714 2.438785 3.758946 2.259552 7.159678 6.845224 7.539655 8.232257 4.352712 0.000000 5.669719 4.213702 4.483558 9.212844 6.842688 7.074128 2.760072 3.423531 6.955263 8.523699 4.690231 4.185881 6.210347 7.895371 9.268325 2.716638 2.201676 2.618927 3.752140 3.588428 1.092919 3.434744 4.492353 4.437092 4.299921 2.162874 3.846611 7.497584 5.952185 8.723303 9.044034 4.427419 4.593320 4.756257 4.792326 8.176000 7.582536 9.043458 10.346900 2.495393 4.339240 0.000000 8.363396 7.789608 6.845508 6.870797 4.017399 4.841591 2.756892 3.418442 5.367277 5.936837 3.085932 2.624068 3.826110 5.915732 6.420317 4.141271 2.207682 4.828573 5.174019 6.223288 3.438842 1.092793 6.495439 6.960410 7.182107 3.846907 2.159184 6.331897 4.830968 5.812518 6.844143 2.631468 4.020680 2.038132 3.621488 6.653307 5.232146 5.815798 7.410994 4.512678 5.153502 4.377897 0.000000 4.877737 5.316354 5.797660 9.826765 6.681348 7.221966 4.643273 8.498439 7.463767 8.288360 5.522099 4.985930 6.402156 8.974916 9.648413 3.449101 5.840776 3.916387 2.169248 3.423172 6.104746 7.107105 1.094711 2.171613 4.687972 7.483888 8.287159 7.358227 6.929791 8.332206 8.231062 6.295865 4.864897 5.924675 4.339688 9.380747 9.257256 9.933435 10.461597 5.008869 2.484293 5.443196 7.328692 0.000000 2.525807 3.342946 4.037107 11.873667 8.392110 9.202514 5.380457 8.582802 9.457809 10.366278 7.108637 6.203706 8.203405 10.892988 11.664537 3.952870 6.278570 3.451936 3.446889 2.183898 6.184699 7.628779 2.184645 1.093383 2.732761 7.433308 8.619456 9.518297 8.773612 10.329710 10.463058 7.695504 6.644643 6.965105 5.717155 11.296737 10.996918 11.786780 12.544789 4.346527 4.342050 5.358191 8.044692 2.516368 0.000000 7.504958 5.721985 5.888651 9.968154 8.298365 8.324051 4.655400 2.092869 8.040522 9.742478 6.194554 5.901813 7.615637 8.580834 10.150907 5.055190 3.444831 4.829994 6.190911 5.794807 2.171299 3.852118 6.975702 6.814064 6.096326 1.096017 3.293917 8.745348 7.011055 10.002337 10.412122 5.532207 6.305832 6.165154 6.752585 8.738046 8.030685 9.735549 11.247914 4.263834 6.669971 2.485606 4.942037 7.922383 7.662440 0.000000 9.611753 8.583806 7.761961 7.952550 6.285288 6.615800 4.648866 2.090239 6.768540 7.685915 5.135662 4.962495 5.921280 6.883162 7.762615 5.901009 3.445372 6.245439 7.095204 7.629612 3.851827 2.173150 8.339980 8.590473 8.290754 3.295157 1.096393 7.803770 6.120864 7.716853 8.653252 4.292444 5.910392 4.512209 6.010882 7.390481 5.968408 6.993103 8.752569 5.628159 7.193363 4.942298 2.477783 9.252277 9.642877 4.172399 0.000000 C19H20F3N3O2 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 0 0 359.2174095999997 AuxInfo=1/0/N:23,24,19,21,22,11,26,27,12,9,10,14,15,18,20,17,16,13,25,1,2,3,8,6,7,5,4/E:(4,5)(7,8)(10,11)(12,13)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,23.2,26.1/rA:47FFFOO1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;;s7s11;s5s6s11;s4s9;s4s10;s7;s7;s16;s16;s18;s17;s17;s19;s20s23;s1s2s3s20;s8s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;s19;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3250358 0.0773596 0.0673319 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= 20503 NPrTT= 105738 LenC2= 16194 LenP2D= 49663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.75D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 286 287 287 287 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1348.20518275804 -1347.59699295314 0.608189804902 -1348.32136792636 -0.724374973218 -1348.44345468733 -0.122086760966 -1348.57479134981 -0.131336662485 -1348.61723210778 -0.042440757972 -1348.62163319995 -0.004401092167 -1348.62230676061 -0.000673560659 -1348.62241309705 -0.000106336447 -1348.62242265070 -0.000009553644 -1348.62258430631 -0.000161655617 -1348.62258954832 -0.000005242001 -1348.62258678981 0.000002758508 -1348.62259043515 -0.000003645346 -1348.62259054183 -0.000000106677 -1348.62259054595 -0.000000004119 -1348.62259054611 -0.000000000159 -1348.62259054621 -0.000000000101 -1348.62259054621 -0.000000000002 -1348.62259055 19 1.342327209066e+03 -7.961135352632e+03 2.867511803560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 670000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.80D+02 1.16D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.39D+02 2.25D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.21D+00 9.49D-02. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.29D-03 3.31D-03. 103 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.83D-07 5.60D-05. 14 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.60D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.86D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 684 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.642 -21.192 266.467 -16.583 7.073 168.778 451.142 -39.325 517.780 -37.894 19.577 333.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7597.600S 2017-11-20T11:55:06.000+01:00 -24.30753 -24.30709 -24.30018 -18.78104 -18.74638 -14.05788 -14.05226 -13.99593 -10.15542 -10.01720 -9.98054 -9.97735 -9.96591 -9.96212 -9.96049 -9.95682 -9.95656 -9.94684 -9.94121 -9.94004 -9.93939 -9.93793 -9.93750 -9.93650 -9.93417 -9.92171 -9.92014 -1.18952 -1.11630 -1.10796 -0.96402 -0.95211 -0.90616 -0.87090 -0.86324 -0.81346 -0.74878 -0.74187 -0.72843 -0.72477 -0.70054 -0.69481 -0.67285 -0.64853 -0.62645 -0.61001 -0.60305 -0.57982 -0.57404 -0.56774 -0.55012 -0.52238 -0.51825 -0.51594 -0.51184 -0.49188 -0.47615 -0.47181 -0.45894 -0.44972 -0.44629 -0.44314 -0.44109 -0.43721 -0.43101 -0.42290 -0.41602 -0.41219 -0.40069 -0.39532 -0.39141 -0.39064 -0.38986 -0.38476 -0.37720 -0.36968 -0.36786 -0.36393 -0.36046 -0.35800 -0.35346 -0.35100 -0.34685 -0.34465 -0.34408 -0.33563 -0.33260 -0.32614 -0.32307 -0.30210 -0.28201 -0.26463 -0.26197 -0.24637 -0.23995 -0.22007 -0.21144 -0.20459 -0.19623 -0.08507 -0.07582 -0.05530 -0.04522 -0.03937 0.02867 0.03053 0.03416 0.03939 0.05097 0.06328 0.06907 0.07406 0.07650 0.08120 0.08251 0.09205 0.09701 0.10079 0.10243 0.10722 0.11555 0.12196 0.12516 0.12884 0.13130 0.13333 0.13862 0.14026 0.14666 0.14977 0.15298 0.15545 0.16291 0.16518 0.16815 0.17448 0.18086 0.18575 0.19273 0.19504 0.20041 0.20520 0.20603 0.21587 0.22422 0.23308 0.23818 0.24835 0.25001 0.25583 0.26406 0.26722 0.27092 0.27318 0.27664 0.28035 0.28538 0.28802 0.29404 0.29742 0.30683 0.31427 0.31876 0.32279 0.32349 0.32700 0.33198 0.33860 0.34476 0.34758 0.35257 0.35989 0.36288 0.36678 0.37263 0.37378 0.37678 0.38275 0.38879 0.39568 0.39707 0.40237 0.40970 0.41362 0.42152 0.42364 0.43046 0.43753 0.44292 0.44521 0.45889 0.46468 0.47338 0.48250 0.49069 0.49264 0.51050 0.51807 0.52564 0.52794 0.54025 0.56825 0.58037 0.58605 0.59030 0.60052 0.61242 0.62105 0.63082 0.63387 0.65112 0.65343 0.65826 0.66884 0.67133 0.68574 0.69465 0.72086 0.75480 0.75751 0.77310 0.79347 0.79989 0.81999 0.84231 0.84618 0.85133 0.85876 0.86650 0.87853 0.88257 0.90018 0.90385 0.91099 0.91668 0.93001 0.93196 0.93835 0.94856 0.95534 0.96589 0.97625 0.98389 0.98492 1.00186 1.01529 1.01905 1.02921 1.03871 1.04337 1.06273 1.06810 1.08135 1.08934 1.09093 1.09921 1.11178 1.12675 1.12890 1.14522 1.15362 1.16012 1.17508 1.17834 1.19741 1.22279 1.22314 1.25945 1.29501 1.32421 1.34159 1.37547 1.39774 1.46206 1.46683 1.48309 1.49115 1.59734 1.66954 1.67772 1.80291 1.84848 2.16944 22.23140 22.33806 22.40076 22.40360 22.44634 22.51595 22.52086 22.53181 22.54109 22.55485 22.55940 22.57431 22.62170 22.62292 22.64292 22.66921 22.68301 22.70426 22.75456 31.48796 31.51347 31.56434 41.49840 41.54448 52.90939 52.92928 53.05578 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 46 47 F F F O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.164386 -0.166177 -0.164054 -0.241625 -0.290715 -0.146738 -0.246980 -0.013984 -0.376664 -0.365868 -0.537932 -0.482164 0.263691 -0.289606 -0.301355 0.433130 0.413741 -0.504012 -0.377695 0.322714 -0.322923 -0.322520 -0.206036 -0.372452 0.247688 -0.341039 -0.351911 0.234539 0.237386 0.266761 0.228911 0.266955 0.245670 0.264563 0.267397 0.226806 0.194671 0.202417 0.228003 0.305786 0.245490 0.261840 0.241304 0.237769 0.267679 0.242096 0.239828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F O O N N N C C C C C C C C C C C C C C C C C C C -0.164386 -0.166177 -0.164054 -0.241625 -0.290715 -0.146738 -0.246980 -0.013984 0.095261 0.129804 -0.025306 0.049795 0.263691 0.131871 0.129065 0.433130 0.413741 -0.198225 -0.132205 0.322714 -0.061083 -0.081215 0.031732 -0.104772 0.247688 -0.098943 -0.112083 0.00000 -1.87382771e+00 -1.43536403e+00 -9.69043974e-01 2.85641769e+02 -2.11922051e+01 2.66467291e+02 -1.65828316e+01 7.07288825e+00 1.68778120e+02 -8.7916 -3.9737 -0.0006 -0.0005 -0.0003 3.2391 15.0915 15.9929 18.5079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9120 15.8875 18.2471 20.6138 43.1862 54.3756 60.7834 70.6171 76.3156 104.3710 128.0112 133.5668 162.6478 185.7271 206.0798 229.0560 241.7870 280.6264 296.2545 309.4489 321.0449 327.9392 342.6222 363.6694 377.4456 381.5676 398.8625 415.6072 431.9023 449.2071 476.0189 479.3447 513.4171 527.6501 543.8447 557.8653 576.6361 593.2968 607.5694 628.8403 638.1750 659.5289 684.4156 697.3729 735.9128 748.8460 781.6606 794.4512 798.0975 806.4839 818.1512 833.9127 851.2948 892.9885 897.5756 902.8950 920.8515 939.3357 952.7402 958.1057 970.3177 978.6955 983.5093 984.1029 1010.0165 1013.9418 1016.5879 1038.9168 1048.3344 1050.7762 1056.0363 1061.1886 1071.4556 1085.1471 1107.3669 1110.0596 1112.1387 1174.4194 1182.3259 1190.0297 1195.0935 1215.0495 1227.3485 1236.5408 1257.3185 1274.4802 1277.6294 1286.6141 1291.5977 1299.4225 1315.0143 1329.4042 1338.8634 1345.1019 1354.4176 1356.9078 1369.6591 1374.2091 1386.6365 1413.6803 1419.7505 1445.7092 1447.9998 1451.9705 1455.5092 1457.5499 1463.9740 1470.9874 1485.3573 1493.7313 1539.0232 1576.7002 1577.6407 1592.3852 1618.9556 2950.5265 2961.8419 2979.6014 2982.5901 2988.2566 3032.5833 3041.9241 3085.8585 3086.9335 3092.6989 3095.8129 3109.9597 3128.1948 3133.6809 3142.9377 3161.1911 3167.9564 3170.7664 3173.5990 3179.5287 15.3701 6.7844 6.0731 5.3024 6.5066 4.2667 4.8211 5.3666 5.6318 5.5370 7.2874 6.3558 2.7148 5.1372 3.2864 6.1029 4.1722 3.2035 3.4018 6.0207 5.0649 5.7866 5.1437 4.0399 3.3779 3.5606 1.9086 5.0221 5.1289 2.8476 4.7992 5.2638 6.1856 4.7866 2.7537 4.0646 3.7506 4.2729 9.5045 3.4649 4.2542 6.8839 6.2738 2.1910 3.5958 5.1286 2.3300 2.9812 1.5016 2.4080 1.6644 1.6687 1.3060 3.0909 2.6804 1.4116 1.4575 3.2242 1.3512 6.7252 1.4723 1.4124 6.0005 6.8032 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