Gaussian 09 GINC-KIMIK2099 CBGUSER 000153948 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 409.1020031999998 0 1 AuxInfo=1/0/N:20,19,23,25,17,24,11,18,21,26,22,14,15,16,13,12,10,1,2,9,8,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:37BrFO1O1O1O1NNNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s10;s3s8s10;s4s9s10;s7;s5s9s11;s6s8s14;s7;s8;s14;s17s19;s18;s2s21;s21;s22;s23;s1s24s25;s11;s11;s9;s17;s18;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1255.inp" -scrdir="/scratch/" chk=000153948.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153948 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 79 19 16 16 16 16 14 14 14 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 78.9183361 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 17 17 18 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 22 12 13 15 16 10 14 17 12 16 18 13 15 29 11 12 13 15 27 28 16 19 20 30 21 31 32 20 33 34 22 23 24 25 35 26 36 26 37 1.8898 1.3401 1.2354 1.2233 1.2224 1.2306 1.462 1.3693 1.371 1.4086 1.4133 1.4593 1.3719 1.3699 1.014 1.5464 1.5371 1.5223 1.5039 1.0958 1.0954 1.4393 1.3829 1.3766 1.0816 1.5056 1.0968 1.0973 1.4148 1.0815 1.0808 1.388 1.3878 1.395 1.3949 1.0856 1.3948 1.0868 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 12 12 16 13 13 15 7 7 7 11 11 12 10 10 10 15 15 27 3 3 8 4 4 9 7 7 16 5 5 9 6 6 8 7 7 20 8 8 8 21 21 31 14 14 20 17 17 19 18 18 22 2 2 21 21 21 25 22 22 26 23 23 26 1 1 24 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 17 17 16 18 18 15 29 29 11 12 13 12 13 13 15 27 28 27 28 28 8 10 10 9 10 10 16 19 19 9 11 11 8 14 14 20 30 30 21 31 32 31 32 32 20 33 33 19 34 34 22 23 23 21 24 24 25 35 35 26 36 36 26 37 37 24 25 25 122.8246 126.9759 110.0536 125.6558 117.1745 117.1698 114.4611 122.7474 122.7913 110.644 112.5878 110.2924 108.2932 103.9028 110.7577 105.127 112.7236 113.1765 108.2858 108.7839 108.5393 123.2432 119.8848 116.843 126.6234 125.2025 108.174 123.5398 107.1547 129.3055 127.0016 124.7086 108.2888 123.4887 122.0446 114.4397 107.7496 121.6566 130.5921 111.8719 110.1361 109.8614 109.765 109.6484 105.3532 107.7845 125.6599 126.5554 107.25 125.6767 127.0699 119.5939 119.389 121.0171 120.9216 119.5898 119.4886 119.4854 121.4075 119.105 120.0014 119.0539 120.9448 120.0108 119.0767 120.9124 119.9832 120.0201 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 17 17 17 10 10 17 17 10 10 14 14 16 16 18 18 12 12 18 18 12 12 12 16 16 16 15 15 29 29 13 13 29 29 7 7 7 12 12 12 13 13 13 7 7 11 11 13 13 7 7 11 11 12 12 10 10 27 27 28 28 7 7 19 19 7 7 16 16 7 7 30 30 8 8 31 31 32 32 14 14 33 33 18 18 23 23 18 18 22 22 2 2 21 21 21 21 35 35 22 22 36 36 23 23 37 37 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 10 10 10 14 14 14 14 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 18 18 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 12 13 11 12 13 16 19 16 19 20 30 20 30 3 10 3 10 6 14 6 14 21 31 32 21 31 32 4 10 4 10 5 11 5 11 15 27 28 15 27 28 15 27 28 3 8 3 8 3 8 4 9 4 9 4 9 5 9 5 9 5 9 6 8 6 8 20 33 20 33 19 34 19 34 22 23 22 23 22 23 17 34 17 34 2 24 2 24 25 35 25 35 26 36 26 36 26 37 26 37 1 25 1 25 1 24 1 24 -103.6004 17.7329 142.0024 71.5619 -167.1048 -42.8353 -3.399 176.6206 -179.2861 0.7335 -176.5971 2.9701 -0.9238 178.6434 -165.0461 16.9216 14.9585 -163.0738 176.2727 -1.8666 -3.732 178.1288 90.0021 -32.3623 -147.9754 -89.9936 147.6419 32.0289 -179.3696 0.4796 0.7872 -179.3636 -179.391 0.9601 0.4521 -179.1968 -116.2567 125.9955 2.3353 119.905 2.1572 -121.503 2.1057 -115.642 120.6978 158.4348 -23.4632 -78.9017 99.2002 34.4223 -147.4758 -63.1817 116.9664 178.2139 -1.6379 62.1346 -117.7173 178.41 -1.9311 -60.8756 118.7833 56.9053 -123.4358 176.1388 -5.692 -3.8855 174.2837 -0.2617 179.8655 179.7595 -0.1134 0.7338 -179.9001 -178.781 0.585 -90.0395 89.999 32.5367 -147.4248 147.816 -32.1455 -0.2931 -179.6477 179.5783 0.2237 0.036 -179.9523 179.9969 0.0086 179.9599 0.4869 -0.001 -179.474 -179.998 0.0258 -0.0096 -179.9857 -0.0055 -179.8992 179.4797 -0.414 -179.9832 0.0031 -0.0075 179.9788 179.9908 0.0044 -0.1175 179.8962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 15753 NPrTT= 81970 LenC2= 13868 LenP2D= 44217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 5.43D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00225 0.00275 0.00843 0.01229 0.01328 0.01390 0.01530 0.01606 0.01659 0.01798 0.01956 0.02032 0.02045 0.02086 0.02156 0.02158 0.02162 0.02174 0.02175 0.02198 0.02206 0.02266 0.02543 0.02670 0.02964 0.03691 0.03922 0.04419 0.04640 0.05707 0.05746 0.06225 0.07563 0.08545 0.09385 0.10015 0.11554 0.12616 0.13304 0.15587 0.15929 0.15999 0.16003 0.16014 0.16021 0.16059 0.18418 0.20118 0.21278 0.22091 0.22337 0.23262 0.23373 0.23942 0.24149 0.24283 0.24488 0.24805 0.24995 0.25005 0.25036 0.25130 0.25813 0.26407 0.28085 0.29095 0.29227 0.31781 0.33168 0.33884 0.34097 0.34174 0.34263 0.35036 0.35164 0.35223 0.35767 0.35825 0.35908 0.36199 0.36673 0.38023 0.39194 0.40726 0.42086 0.42528 0.42965 0.43403 0.45367 0.45751 0.46364 0.46561 0.47107 0.47294 0.47606 0.49174 0.49948 0.50246 0.51263 0.57370 0.88477 0.89596 0.94111 0.95926 RFO step: Lambda=-3.74436716D-07. 1 2 3 0.00174435 0.00000129 0.00000000 0.00000132 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.70345 2.65925 2.38280 2.35331 2.35687 2.38710 2.77607 2.65601 2.63039 2.63647 2.73437 2.82514 2.64310 2.68182 1.93483 2.92145 2.93650 3.00389 2.89064 2.08866 2.07998 2.74239 2.65879 2.65806 2.05709 2.87489 2.07927 2.08404 2.69879 2.05589 2.05643 2.66472 2.67953 2.65677 2.66778 2.06922 2.66110 2.06423 2.66756 2.06527 2.14234 2.22620 1.90017 2.17712 2.05258 2.05298 2.00776 2.13953 2.13587 1.98827 1.95784 1.88532 1.94779 1.81430 1.85859 1.85910 1.90977 1.97999 1.88049 1.94048 1.89152 2.13526 2.07827 2.06669 2.21978 2.20268 1.86021 2.12737 1.88417 2.27072 2.17710 2.23705 1.86889 2.09555 2.16873 2.01810 1.88652 2.12961 2.26706 1.97117 1.87859 1.84193 1.92489 1.92536 1.91962 1.87288 2.17459 2.23561 1.88066 2.18732 2.21519 2.12186 2.12495 2.03617 2.07555 2.04705 2.16052 2.12445 2.07490 2.08377 2.04906 2.09716 2.13696 2.07491 2.10369 2.10456 2.07589 2.08622 2.12106 -2.63389 -0.39986 1.64323 0.71045 2.94448 -1.29562 0.18685 -2.99657 -3.12426 -0.02450 2.98807 -0.15454 0.02643 -3.11619 3.02172 -0.20337 -0.08527 2.97283 -3.13600 -0.03570 -0.02902 3.07128 1.43078 -0.69818 -2.74766 -1.67872 2.47551 0.42603 3.13568 0.02690 0.00122 -3.10755 -3.08319 0.07578 0.05128 -3.07293 -1.89106 2.36391 0.24947 2.15295 0.12473 -1.98971 0.15650 -1.87172 2.29703 -2.82212 0.40018 -0.56682 2.65548 1.40204 -1.65884 -1.10680 2.00239 3.05856 -0.11543 0.99947 -2.17452 3.01301 -0.14675 -1.22244 1.90099 0.84785 -2.31192 -3.13040 0.05443 0.06322 -3.03513 0.01295 -3.11401 3.10810 -0.01886 -0.01812 3.11737 3.12460 -0.02310 -2.10356 1.06078 -0.00083 -3.11969 2.12317 -0.99569 0.00309 -3.13227 3.12938 -0.00598 -0.01288 -3.14153 3.10707 -0.02158 3.13935 0.01059 0.01943 -3.10932 -3.11959 0.01888 0.00926 -3.13546 -0.00564 -3.13981 3.12305 -0.01112 3.14106 0.00597 0.00267 -3.13242 3.14049 -0.00764 -0.00853 3.12653 -0.00001 -0.00008 0.00011 0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00003 -0.00008 0.00012 -0.00007 -0.00003 0.00002 0.00007 -0.00002 0.00002 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00009 -0.00010 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00012 -0.00012 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 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0.00030 0.00002 0.00037 0.00008 0.00042 0.00043 -0.00052 0.00088 -0.00007 0.00002 0.00030 -0.00038 -0.00010 -0.00011 0.00005 -0.00008 0.00008 0.00115 0.00154 0.00103 0.00143 0.00137 0.00177 0.00006 -0.00011 -0.00023 -0.00040 0.00014 -0.00002 -0.00024 -0.00040 -0.00016 -0.00030 0.00021 0.00007 0.00018 -0.00009 0.00033 0.00006 0.00002 0.00014 0.00016 0.00027 -0.00025 -0.00007 0.00003 0.00021 0.00009 -0.00010 -0.00003 -0.00021 -0.00007 -0.00012 0.00011 0.00003 -0.00002 -0.00003 -0.00003 -0.00010 0.00000 0.00003 -0.00013 0.00016 -0.00014 -0.00006 0.00004 0.00004 -0.00007 0.00008 0.00009 -0.00005 0.00004 0.00004 0.00002 0.00002 0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00024 0.00003 0.00004 -0.00010 -0.00006 0.00012 0.00009 -0.00005 -0.00004 0.00003 -0.00023 0.00019 0.00007 -0.00001 -0.00003 -0.00012 0.00018 -0.00025 -0.00001 0.00015 0.00006 0.00022 -0.00007 -0.00019 0.00003 -0.00002 -0.00008 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00006 0.00008 -0.00010 -0.00001 -0.00013 0.00025 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00026 -0.00028 0.00001 0.00004 0.00005 -0.00009 0.00008 -0.00012 0.00004 0.00007 -0.00008 0.00001 -0.00008 0.00013 -0.00004 0.00000 -0.00001 0.00001 -0.00190 -0.00197 -0.00202 -0.00073 -0.00080 -0.00085 0.00127 0.00109 0.00030 0.00012 -0.00164 -0.00095 -0.00057 0.00012 -0.00118 -0.00172 0.00019 -0.00035 -0.00006 0.00085 -0.00144 -0.00053 -0.00029 -0.00054 -0.00049 0.00098 0.00074 0.00079 -0.00130 0.00105 -0.00152 0.00083 -0.00065 -0.00051 -0.00043 -0.00029 0.00059 0.00057 0.00053 0.00082 0.00080 0.00076 0.00082 0.00081 0.00077 0.00165 0.00215 0.00156 0.00206 0.00157 0.00207 0.00131 -0.00100 0.00119 -0.00113 0.00113 -0.00119 -0.00012 -0.00027 0.00003 -0.00012 0.00018 0.00003 0.00040 -0.00055 0.00063 -0.00033 0.00037 0.00024 0.00016 0.00004 0.00079 0.00055 0.00003 -0.00021 -0.00172 -0.00129 -0.00162 -0.00119 -0.00147 -0.00103 -0.00071 -0.00047 -0.00058 -0.00034 0.00053 0.00033 0.00011 -0.00009 -0.00041 -0.00043 0.00001 -0.00002 -0.00004 -0.00016 0.00016 0.00003 0.00000 0.00014 0.00002 0.00016 -0.00029 -0.00015 -0.00016 -0.00002 0.00022 0.00007 0.00008 -0.00006 3.70338 2.65913 2.38290 2.35334 2.35685 2.38706 2.77604 2.65591 2.63039 2.63650 2.73423 2.82530 2.64296 2.68176 1.93486 2.92148 2.93644 3.00397 2.89073 2.08861 2.08002 2.74243 2.65881 2.65808 2.05709 2.87484 2.07923 2.08404 2.69878 2.05589 2.05642 2.66472 2.67954 2.65674 2.66772 2.06924 2.66112 2.06424 2.66757 2.06527 2.14210 2.22623 1.90021 2.17702 2.05252 2.05311 2.00785 2.13948 2.13583 1.98830 1.95761 1.88551 1.94786 1.81428 1.85856 1.85899 1.90995 1.97974 1.88048 1.94063 1.89158 2.13548 2.07820 2.06650 2.21981 2.20266 1.86013 2.12737 1.88417 2.27071 2.17704 2.23711 1.86888 2.09556 2.16877 2.01809 1.88650 2.12954 2.26715 1.97107 1.87859 1.84180 1.92513 1.92531 1.91963 1.87288 2.17457 2.23563 1.88065 2.18737 2.21515 2.12212 2.12467 2.03618 2.07559 2.04710 2.16043 2.12453 2.07478 2.08381 2.04913 2.09709 2.13697 2.07483 2.10381 2.10452 2.07589 2.08621 2.12107 -2.63579 -0.40183 1.64121 0.70972 2.94368 -1.29647 0.18813 -2.99548 -3.12395 -0.02437 2.98644 -0.15548 0.02586 -3.11606 3.02054 -0.20508 -0.08508 2.97248 -3.13607 -0.03485 -0.03046 3.07075 1.43049 -0.69871 -2.74814 -1.67774 2.47625 0.42682 3.13438 0.02795 -0.00030 -3.10673 -3.08385 0.07527 0.05085 -3.07322 -1.89047 2.36448 0.25000 2.15377 0.12553 -1.98895 0.15732 -1.87091 2.29779 -2.82047 0.40234 -0.56526 2.65755 1.40361 -1.65677 -1.10549 2.00139 3.05975 -0.11656 1.00059 -2.17572 3.01290 -0.14702 -1.22241 1.90086 0.84803 -2.31188 -3.13000 0.05388 0.06385 -3.03546 0.01331 -3.11377 3.10827 -0.01882 -0.01733 3.11792 3.12462 -0.02331 -2.10528 1.05949 -0.00246 -3.12087 2.12170 -0.99672 0.00238 -3.13274 3.12880 -0.00632 -0.01235 -3.14120 3.10718 -0.02167 3.13894 0.01016 0.01944 -3.10934 -3.11963 0.01871 0.00942 -3.13543 -0.00564 -3.13967 3.12308 -0.01096 3.14077 0.00582 0.00251 -3.13244 3.14071 -0.00757 -0.00844 3.12646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000028 0.007469 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.917672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 17 17 18 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 22 12 13 15 16 10 14 17 12 16 18 13 15 29 11 12 13 15 27 28 16 19 20 30 21 31 32 20 33 34 22 23 24 25 35 26 36 26 37 1.9598 1.4072 1.2609 1.2453 1.2472 1.2632 1.469 1.4055 1.3919 1.3952 1.447 1.495 1.3987 1.4192 1.0239 1.546 1.5539 1.5896 1.5297 1.1053 1.1007 1.4512 1.407 1.4066 1.0886 1.5213 1.1003 1.1028 1.4281 1.0879 1.0882 1.4101 1.4179 1.4059 1.4117 1.095 1.4082 1.0923 1.4116 1.0929 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 12 12 16 13 13 15 7 7 7 11 11 12 10 10 10 15 15 27 3 3 8 4 4 9 7 7 16 5 5 9 6 6 8 7 7 20 8 8 8 21 21 31 14 14 20 17 17 19 18 18 22 2 2 21 21 21 25 22 22 26 23 23 26 1 1 24 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 17 17 16 18 18 15 29 29 11 12 13 12 13 13 15 27 28 27 28 28 8 10 10 9 10 10 16 19 19 9 11 11 8 14 14 20 30 30 21 31 32 31 32 32 20 33 33 19 34 34 22 23 23 21 24 24 25 35 35 26 36 36 26 37 37 24 25 25 122.7471 127.5519 108.8719 124.7401 117.6044 117.6274 115.0363 122.5861 122.3763 113.9192 112.1761 108.0209 111.6001 103.9516 106.4894 106.5189 109.4219 113.4451 107.7442 111.1813 108.3759 122.3415 119.0762 118.4125 127.1842 126.2043 106.5824 121.8892 107.955 130.1029 124.7386 128.1734 107.0793 120.0659 124.2593 115.6287 108.0894 122.0174 129.8932 112.9397 107.6355 105.5349 110.2879 110.3149 109.9858 107.3082 124.5949 128.0908 107.7537 125.3244 126.9209 121.5737 121.7505 116.6638 118.9204 117.2871 123.7885 121.7221 118.8828 119.3911 117.4024 120.1586 122.4388 118.8838 120.5323 120.5825 118.9399 119.5315 121.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 17 17 17 10 10 17 17 10 10 14 14 16 16 18 18 12 12 18 18 12 12 12 16 16 16 15 15 29 29 13 13 29 29 7 7 7 12 12 12 13 13 13 7 7 11 11 13 13 7 7 11 11 12 12 10 10 27 27 28 28 7 7 19 19 7 7 16 16 7 7 30 30 8 8 31 31 32 32 14 14 33 33 18 18 23 23 18 18 22 22 2 2 21 21 21 21 35 35 22 22 36 36 23 23 37 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 10 10 10 14 14 14 14 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 18 18 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 12 13 11 12 13 16 19 16 19 20 30 20 30 3 10 3 10 6 14 6 14 21 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 409.1020031999998 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0.51576 0.22165 0.50767 0.20755 0.50884 0.21616 0.51267 0.20526 0.51449 0.22510 0.51351 0.19438 0.51071 0.21360 0.51560 0.22872 1.1564 -0.8223 -1.9658 2.4244 -149.4216 -165.0154 -166.3484 3.3273 -9.7478 5.1131 10.8402 -4.7536 -6.0866 3.3273 -9.7478 5.1131 229.6101 -30.8954 69.8911 62.5914 2.4344 -18.8511 33.6638 -44.9597 38.0803 22.7571 -9122.3669 -2993.2874 -1552.7110 281.0076 -474.7632 84.1970 248.4875 -355.0775 53.3409 -1785.7680 -1813.1345 -804.6518 99.3786 -43.2293 -5.8866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.1020031999998 AuxInfo=1/0/N:20,19,23,25,17,24,11,18,21,26,22,14,15,16,13,12,10,1,2,9,8,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:37BrFO1O1O1O1NNNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s10;s3s8s10;s4s9s10;s7;s5s9s11;s6s8s14;s7;s8;s14;s17s19;s18;s2s21;s21;s22;s23;s1s24s25;s11;s11;s9;s17;s18;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312060 0.000000 7.086859 3.322660 0.000000 10.343727 6.357569 3.725766 0.000000 10.965567 7.951771 4.765341 4.694155 0.000000 7.657587 5.619936 4.675470 4.645234 7.908526 0.000000 8.882584 6.484900 3.649177 3.071016 4.555037 3.666571 0.000000 7.046619 3.978900 2.327789 3.450307 6.086965 2.349643 2.822584 0.000000 10.651995 6.966842 3.774367 2.369069 2.363618 6.260134 3.359242 4.580353 0.000000 8.602369 5.585455 2.430850 2.533004 3.680820 4.235046 1.469031 2.534619 2.398354 0.000000 8.795315 6.099225 2.844748 3.680268 2.500713 5.627965 2.527776 3.802318 2.372548 1.545962 0.000000 7.393483 4.068977 1.260921 3.043452 4.786967 3.644317 2.509191 1.395160 3.491278 1.553931 2.563866 0.000000 9.899352 6.194839 3.134767 1.245318 3.557735 4.914768 2.475818 3.358760 1.398668 1.589590 2.470180 2.518674 0.000000 8.554272 6.391719 4.129351 3.516671 5.934970 2.401168 1.405501 2.452806 4.517195 2.523339 3.804159 2.874606 3.368272 0.000000 10.195946 7.033399 3.751019 3.572381 1.247200 6.687441 3.439819 4.880131 1.419156 2.464676 1.529660 3.617405 2.377033 4.781089 0.000000 7.669101 5.278404 3.666161 3.703738 6.649331 1.263199 2.497296 1.446965 5.072478 2.975711 4.370146 2.518127 3.770117 1.451212 5.432315 0.000000 9.921657 7.845352 4.910838 3.854267 4.575809 4.675168 1.391945 4.197200 3.747925 2.566730 3.085254 3.851717 3.238456 2.275640 3.690692 3.657225 0.000000 6.320333 2.887955 2.776446 4.472492 7.229504 2.782931 4.316821 1.494999 5.729891 3.896997 5.017028 2.472737 4.549569 3.819089 6.061580 2.516938 5.688094 0.000000 9.432245 7.733086 5.508748 4.460182 6.678654 3.069532 2.274690 3.814825 5.393826 3.678052 4.766584 4.260861 4.378612 1.406972 5.628961 2.591544 2.289788 5.091002 0.000000 10.235104 8.528950 5.894416 4.630714 5.967195 4.416620 2.265356 4.669918 5.008242 3.693547 4.424976 4.717060 4.314641 2.283586 5.085234 3.710921 1.406584 6.086161 1.428140 0.000000 4.799083 2.426497 3.264443 5.798599 7.830000 3.553183 5.075837 2.514439 6.702651 4.690870 5.513370 3.238055 5.655278 4.615315 6.752690 3.406611 6.391771 1.521329 5.802620 6.775302 0.000000 4.219246 1.407215 3.515127 6.597012 8.159075 4.947045 6.106815 3.619103 7.245175 5.465410 6.025788 3.958873 6.369092 5.854121 7.194136 4.720255 7.429345 2.559165 7.097982 7.966656 1.410110 0.000000 4.244027 3.698477 4.270573 6.588685 8.456374 3.430691 5.255575 3.138787 7.461879 5.218974 6.009233 3.993739 6.391922 4.608861 7.392879 3.516839 6.425269 2.568131 5.557134 6.589596 1.417944 2.406970 0.000000 2.914551 2.402252 4.611827 7.900973 9.007763 5.965468 7.100707 4.823620 8.361579 6.523121 6.889708 5.101541 7.569947 6.862201 8.136126 5.804544 8.347776 3.873679 8.018976 8.856113 2.483947 1.405901 2.830125 0.000000 2.925847 4.200590 5.218301 7.893617 9.283465 4.748438 6.364271 4.460720 8.554078 6.311090 6.872645 5.124848 7.588913 5.808207 8.315518 4.849008 7.446197 3.871526 6.658856 7.610529 2.471554 2.793755 1.411728 2.460601 0.000000 1.959784 3.679491 5.340682 8.454953 9.521927 5.854806 7.187516 5.138391 8.941428 6.872374 7.256337 5.574654 8.093304 6.814709 8.637489 5.828917 8.329998 4.360566 7.799601 8.670775 2.839307 2.404558 2.431219 1.408193 1.411612 0.000000 8.109461 5.388668 2.317950 4.255356 2.884505 5.929496 3.343684 3.855730 3.014621 2.178986 1.105269 2.522540 3.113639 4.444373 2.142898 4.715291 4.087620 4.818573 5.542259 5.363582 5.113329 5.389110 5.712316 6.163712 6.451149 6.637693 0.000000 8.844143 6.794558 3.691546 4.503390 2.821939 5.901651 2.617009 4.350852 3.204461 2.226103 1.100679 3.290426 3.327456 3.898813 2.183584 4.680938 2.790460 5.627596 4.620106 4.081648 5.959404 6.532469 6.217767 7.255458 6.964555 7.433514 1.788895 0.000000 11.583933 7.657624 4.598033 2.705830 2.683331 7.033172 4.260562 5.425946 1.023866 3.386781 3.353924 4.395998 2.132388 5.353225 2.149053 5.897666 4.523693 6.499838 6.150083 5.715261 7.554702 8.056644 8.380928 9.209115 9.500948 9.857615 3.929177 4.139730 0.000000 10.496347 8.360630 5.231626 4.184514 3.834816 5.706525 2.174662 4.958572 3.456850 2.879051 2.884623 4.345224 3.377006 3.308952 3.174404 4.624076 1.088565 6.446105 3.357353 2.264397 7.117920 8.034579 7.225018 8.920555 8.181427 8.963577 3.955419 2.454543 4.156864 0.000000 6.772500 2.395597 2.512772 4.304007 7.060733 3.712477 4.784456 2.107699 5.510632 4.062521 5.086233 2.601276 4.432839 4.511894 5.935225 3.332202 6.173202 1.100302 5.849078 6.732182 2.164700 2.646593 3.467605 4.052198 4.636089 4.846365 4.781414 5.861820 6.179807 6.819717 0.000000 6.785177 3.655310 3.802250 4.761927 8.050345 2.295123 4.740006 2.081918 6.365017 4.568920 5.848427 3.319904 5.075590 3.953632 6.842205 2.519904 6.047891 1.102826 5.061841 6.224524 2.166941 3.286302 2.862043 4.515580 4.202600 4.856275 5.780286 6.423011 7.078729 6.910923 1.804541 0.000000 9.606335 8.193119 6.301159 5.246514 7.764491 2.985609 3.320413 4.359968 6.410652 4.669683 5.814632 5.054586 5.324967 2.213890 6.703397 2.967299 3.348625 5.441796 1.087928 2.267195 6.103938 7.468739 5.701202 8.348051 6.771999 8.015769 6.537654 5.664784 7.135055 4.392961 6.287841 5.211601 0.000000 11.086020 9.604527 6.950710 5.528378 6.562455 5.325701 3.313439 5.750208 5.783660 4.701074 5.278193 5.791179 5.229794 3.339244 5.814714 4.736355 2.220984 7.151439 2.256315 1.088215 7.807170 9.008810 7.534538 9.853616 8.494004 9.594962 6.254301 4.811453 6.406944 2.734536 7.814286 7.247103 2.753036 0.000000 5.095823 4.588360 4.636352 6.364375 8.509552 2.620584 4.823969 3.005508 7.397006 5.078573 6.020945 4.059159 6.243454 3.956818 7.400353 2.912175 5.899810 2.767758 4.730076 5.861895 2.170128 3.402488 1.094985 3.924956 2.170081 3.423151 5.922991 6.148697 8.316547 6.794661 3.827336 2.784614 4.743862 6.758139 0.000000 3.047477 2.617871 5.151494 8.585417 9.428397 6.995314 7.959291 5.706828 8.909793 7.249472 7.481421 5.832836 8.224737 7.823897 8.642572 6.787113 9.208117 4.730074 9.020803 9.803607 3.461320 2.170913 3.922142 1.092346 3.461422 2.196916 6.648043 7.887496 9.713081 9.709469 4.710342 5.404459 9.393172 10.809301 5.016936 0.000000 3.031583 5.293330 6.111872 8.600461 9.912576 5.103439 6.788993 5.180338 9.253094 6.932343 7.474483 5.891635 8.281443 6.150551 8.962683 5.316992 7.739331 4.747648 6.803449 7.751843 3.459666 3.886608 2.180602 3.449079 1.092895 2.181031 7.133957 7.427114 10.225022 8.499619 5.604526 4.957539 6.802335 8.542645 2.504384 4.366933 0.000000 0.3073580 0.0790223 0.0741101 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= 276 276 276 277 277 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15753 NPrTT= 81970 LenC2= 13598 LenP2D= 43171. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 5.63D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 274 274 274 274 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1230.72758163024 -1230.05373035339 0.673851276855 -1230.86696087141 -0.813230518022 -1231.29161135986 -0.424650488447 -1231.29661446781 -0.005003107957 -1231.31056975171 -0.013955283891 -1231.31157295507 -0.001003203363 -1231.31176115433 -0.000188199259 -1231.31178527925 -0.000024124923 -1231.31178899684 -0.000003717592 -1231.31178956798 -0.000000571134 -1231.31178973276 -0.000000164781 -1231.31178974376 -0.000000011006 -1231.31178974598 -0.000000002217 -1231.31178974657 -0.000000000593 -1231.31178974665 -0.000000000076 -1231.31178974658 0.000000000070 -1231.31178975 17 1.218738236250e+03 -7.522013323041e+03 2.747480076231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=819193254. IVT= 262853 IEndB= 262853 NGot= 2818572288 MDV= 2010832045 LenX= 2010832045 LenY= 2010751515 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.54969242e-01 -3.23526396e-01 -7.73404175e-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 35 9 8 8 8 8 7 7 7 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 -0.018143616 0.008083773 -0.014820952 0.018168145 0.031280322 0.024749289 -0.005342173 0.020303347 0.014816327 0.022291045 -0.009369876 0.027898916 0.003075140 0.036016414 -0.026022742 -0.032947350 -0.035174248 0.005265457 -0.000157423 0.025669378 0.012856262 -0.001894993 0.011877026 0.005586012 0.018384271 0.011935842 0.006234373 -0.012647941 -0.011434415 -0.017026933 -0.007493310 -0.002429154 -0.000957896 0.013913302 -0.023527446 -0.007698944 -0.005930272 -0.004933624 0.006922526 -0.007027330 -0.008079857 0.001988516 -0.017247943 -0.010953819 -0.005808643 0.031216662 0.021409016 -0.008469172 0.009963571 0.020472920 -0.000696789 -0.014142106 -0.003029014 0.021220477 0.003248055 -0.024420676 -0.008814912 0.007473915 -0.018475911 -0.010536390 0.024131138 -0.010785087 0.020002929 -0.030325406 -0.021909790 -0.031352210 -0.010476747 -0.003343567 -0.007960801 -0.002924093 0.020129345 0.000706713 -0.007901744 -0.014026718 -0.009859275 0.010229827 -0.003696994 0.007989787 -0.004749188 0.001413349 -0.001127263 -0.001727110 -0.004107197 -0.002392964 0.005050339 0.005479076 0.002937708 0.004169317 0.003139022 -0.000108891 0.006245597 0.005159616 0.000958790 0.003483779 -0.005160246 -0.003775434 -0.002629165 -0.003854983 0.000817419 0.003521933 -0.002718027 -0.002122363 0.004448587 -0.004361357 0.002066814 -0.001690554 0.005226245 -0.000082195 -0.003616159 -0.001802684 -0.003383545 0.036016414 0.013899242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.34292787060 -1231.34320162787 -0.000273757262 -1231.34319939584 0.000002232023 -1231.34320281902 -0.000003423173 -1231.34320332550 -0.000000506483 -1231.34320340914 -0.000000083646 -1231.34320341661 -0.000000007464 -1231.34320341715 -0.000000000540 -1231.34320341726 -0.000000000107 -1231.34320341731 -0.000000000054 -1231.34320342 10 1.216966267770e+03 -7.391698260881e+03 2.683542606919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=819193254. IVT= 262853 IEndB= 262853 NGot= 2818572288 MDV= 2010832045 LenX= 2010832045 LenY= 2010751515 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= 40186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.287141 -18.803311 -18.795608 -18.788090 -18.776315 -14.100321 -14.092405 -14.086517 -10.064938 -10.060424 -10.054168 -10.045348 -10.026740 -10.009281 -9.981923 -9.970096 -9.968986 -9.962630 -9.957986 -9.946339 -9.938794 -9.934963 -9.934401 -9.932116 -9.930507 -1.116703 -1.024747 -1.008657 -1.003499 -0.985820 -0.956576 -0.914599 -0.892142 -0.821129 -0.805832 -0.769827 -0.738852 -0.732215 -0.710167 -0.703673 -0.681727 -0.653549 -0.635973 -0.609339 -0.602106 -0.587265 -0.575317 -0.565707 -0.555269 -0.548229 -0.502124 -0.489925 -0.482176 -0.471920 -0.462622 -0.461532 -0.453804 -0.440920 -0.433292 -0.431539 -0.425598 -0.424667 -0.414060 -0.410082 -0.407525 -0.399716 -0.397465 -0.390721 -0.389762 -0.385561 -0.377428 -0.376636 -0.373076 -0.359859 -0.356243 -0.354001 -0.347120 -0.343849 -0.323668 -0.291535 -0.287336 -0.282341 -0.269317 -0.265340 -0.262951 -0.254475 -0.247000 -0.246387 -0.241737 -0.233459 -0.230025 -0.116666 -0.110353 -0.073381 -0.070366 -0.059273 -0.058348 -0.050508 -0.024131 0.028456 0.032711 0.038949 0.040787 0.044284 0.052731 0.058088 0.059615 0.072069 0.077062 0.078604 0.087441 0.098671 0.100725 0.102149 0.110827 0.116915 0.123236 0.127738 0.128887 0.138128 0.142188 0.145565 0.155755 0.167772 0.169491 0.176252 0.179859 0.185300 0.191241 0.199369 0.206562 0.209475 0.219851 0.230931 0.235520 0.245182 0.246594 0.257062 0.266943 0.269168 0.273921 0.281042 0.286133 0.291877 0.296728 0.299965 0.306862 0.315203 0.321051 0.324613 0.330043 0.332475 0.336014 0.341004 0.344695 0.348745 0.351712 0.356560 0.363527 0.368461 0.373732 0.380440 0.383686 0.389567 0.391030 0.403162 0.404819 0.406819 0.410459 0.419278 0.422960 0.425803 0.432285 0.445302 0.450876 0.451164 0.458650 0.467798 0.475454 0.485394 0.489609 0.494686 0.498875 0.511744 0.513887 0.522341 0.547334 0.564677 0.569105 0.573949 0.581708 0.587070 0.595983 0.598122 0.618008 0.639199 0.662876 0.666593 0.679437 0.685329 0.692013 0.715804 0.716917 0.730501 0.736711 0.751222 0.767920 0.773104 0.781447 0.788765 0.792061 0.811155 0.816829 0.830097 0.847504 0.854858 0.873235 0.880854 0.892616 0.898499 0.901634 0.916857 0.929190 0.939429 0.948518 0.959595 0.964656 0.987838 0.995506 1.009796 1.024448 1.035602 1.042798 1.066809 1.086885 1.117716 1.132345 1.143534 1.154560 1.170760 1.176230 1.205330 1.231413 1.239964 1.287436 1.308690 1.360654 1.377751 1.393977 1.433588 1.493002 1.551635 1.636281 1.654991 1.717831 1.750836 1.940026 7.477439 22.248774 22.292377 22.343230 22.405472 22.432342 22.482834 22.490408 22.539266 22.545902 22.575006 22.581790 22.622403 22.635486 22.644899 22.663079 22.714377 22.753587 31.417116 31.479844 31.507360 41.491394 41.499043 41.543307 41.549775 52.983529 37.167610 29.116652 29.116925 29.116531 29.116825 22.044354 22.043106 22.044190 15.956020 15.957670 15.955482 15.956365 15.956718 15.956282 15.957467 15.953050 15.955863 15.956919 15.953780 15.954324 15.953449 15.954430 15.954713 15.954990 15.955740 3.664962 2.362707 2.408231 2.644423 2.569181 1.962973 2.204871 2.236292 1.455374 1.598149 1.064166 1.474462 1.650694 1.618247 1.722401 1.832715 1.686594 1.941645 1.651184 1.592731 1.533310 1.743384 1.422298 1.676934 1.514559 1.501328 1.581302 1.542115 1.463372 1.729247 1.355362 1.665428 1.758775 1.878070 1.587287 1.468191 1.579977 1.342406 1.852609 1.832938 2.222250 1.894736 1.816950 1.742726 1.637441 1.522857 1.507534 1.580853 1.920113 1.985243 1.768276 1.476181 1.479128 2.301812 2.172032 1.161223 2.090704 2.063236 0.827966 2.201542 2.116790 1.872766 1.748395 2.264541 1.428854 1.298635 2.176727 2.137040 2.074587 1.515835 1.584786 1.590906 2.150458 1.636998 1.723153 1.648664 1.392341 0.671661 0.937361 1.388946 1.045800 1.648605 1.715623 1.562807 1.830430 1.785555 1.778334 1.757912 1.533555 1.588807 1.961023 1.494616 1.505187 1.540146 1.630733 1.687759 1.499247 1.716417 1.349658 1.880976 1.616123 1.712125 1.326781 1.746440 1.254117 1.437442 1.725959 1.396209 1.792281 1.838285 1.589835 1.473376 1.457156 1.855465 2.049233 1.806765 1.675641 1.686798 1.550329 1.671399 2.279096 2.182230 1.647634 1.591877 1.700479 1.624363 1.516122 1.495706 1.839264 2.115548 1.721798 1.901706 1.810375 1.982616 2.059047 2.146614 2.137332 2.088764 1.980221 2.107385 1.748401 1.758335 1.721200 1.682541 2.093994 2.135418 2.494478 2.303773 2.356977 2.334090 1.583114 2.142392 2.273849 1.844833 2.644476 2.112465 1.991727 2.209261 2.452895 2.312822 2.016159 2.440062 2.678491 2.457199 2.383899 2.221695 2.427432 2.984964 2.561984 2.242228 2.367439 2.157255 2.352829 2.407795 2.356951 2.369252 2.195664 2.211730 2.514422 2.257059 2.576790 2.644375 2.641006 2.685338 2.758185 2.642149 2.605651 2.711927 2.624284 2.701398 2.716462 2.779800 2.879544 2.896167 2.857835 2.907578 2.935240 3.019399 2.871517 2.982954 2.935523 2.969941 2.931319 2.929003 2.882374 2.988205 2.850509 2.972793 2.975783 2.856440 3.053188 2.967479 2.898716 3.013465 2.812102 2.875175 2.805899 2.777467 3.028965 3.007683 3.091941 3.060160 3.700953 2.934107 2.954665 4.057456 4.101211 5.080554 5.124326 5.190844 5.289380 6.427134 3.366384 57.405673 57.404315 57.404794 57.404449 57.404408 57.403800 57.400099 57.402474 57.405964 57.404501 57.402822 57.386322 57.393389 57.390223 57.396255 57.386832 57.383674 80.075662 80.072215 80.071530 105.844172 105.844842 105.841199 105.841075 135.434019 1.216966267770D+03 PT13908.700S Fri Sep 1 07:29:17 2017 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 Br F O O O O N N N 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 0.050002 -0.144999 -0.154495 -0.141279 -0.163649 -0.207520 -0.186508 -0.164691 -0.308367 0.073357 -0.573184 0.151243 0.105887 0.233434 0.141727 0.153942 -0.178111 -0.604265 -0.372821 -0.307194 0.305025 0.211940 -0.332577 -0.322617 -0.195226 -0.222644 0.301721 0.296672 0.366862 0.262591 0.284781 0.275003 0.282065 0.260412 0.292117 0.275690 0.255675 0.00000 -14.10032 -14.09240 -14.08652 -10.06494 -10.06042 -10.05417 -10.04535 -10.02674 -10.00928 -9.98192 -9.97010 -9.96899 -9.96263 -9.95799 -9.94634 -9.93879 -9.93496 -9.93440 -9.93212 -9.93051 -1.11670 -1.02475 -1.00866 -1.00350 -0.98582 -0.95658 -0.91460 -0.89214 -0.82113 -0.80583 -0.76983 -0.73885 -0.73222 -0.71017 -0.70367 -0.68173 -0.65355 -0.63597 -0.60934 -0.60211 -0.58726 -0.57532 -0.56571 -0.55527 -0.54823 -0.50212 -0.48993 -0.48218 -0.47192 -0.46262 -0.46153 -0.45380 -0.44092 -0.43329 -0.43154 -0.42560 -0.42467 -0.41406 -0.41008 -0.40752 -0.39972 -0.39747 -0.39072 -0.38976 -0.38556 -0.37743 -0.37664 -0.37308 -0.35986 -0.35624 -0.35400 -0.34712 -0.34385 -0.32367 -0.29154 -0.28734 -0.28234 -0.26932 -0.26534 -0.26295 -0.25447 -0.24700 -0.24639 -0.24174 -0.23346 -0.23002 -0.11667 -0.11035 -0.07338 -0.07037 -0.05927 -0.05835 -0.05051 -0.02413 0.02846 0.03271 0.03895 0.04079 0.04428 0.05273 0.05809 0.05961 0.07207 0.07706 0.07860 0.08744 0.09867 0.10073 0.10215 0.11083 0.11691 0.12324 0.12774 0.12889 0.13813 0.14219 0.14557 0.15575 0.16777 0.16949 0.17625 0.17986 0.18530 0.19124 0.19937 0.20656 0.20947 0.21985 0.23093 0.23552 0.24518 0.24659 0.25706 0.26694 0.26917 0.27392 0.28104 0.28613 0.29188 0.29673 0.29996 0.30686 0.31520 0.32105 0.32461 0.33004 0.33247 0.33601 0.34100 0.34470 0.34875 0.35171 0.35656 0.36353 0.36846 0.37373 0.38044 0.38369 0.38957 0.39103 0.40316 0.40482 0.40682 0.41046 0.41928 0.42296 0.42580 0.43229 0.44530 0.45088 0.45116 0.45865 0.46780 0.47545 0.48539 0.48961 0.49469 0.49887 0.51174 0.51389 0.52234 0.54733 0.56468 0.56910 0.57395 0.58171 0.58707 0.59598 0.59812 0.61801 0.63920 0.66288 0.66659 0.67944 0.68533 0.69201 0.71580 0.71692 0.73050 0.73671 0.75122 0.76792 0.77310 0.78145 0.78876 0.79206 0.81115 0.81683 0.83010 0.84750 0.85486 0.87323 0.88085 0.89262 0.89850 0.90163 0.91686 0.92919 0.93943 0.94852 0.95960 0.96466 0.98784 0.99551 1.00980 1.02445 1.03560 1.04280 1.06681 1.08688 1.11772 1.13235 1.14353 1.15456 1.17076 1.17623 1.20533 1.23141 1.23996 1.28744 1.30869 1.36065 1.37775 1.39398 1.43359 1.49300 1.55164 1.63628 1.65499 1.71783 1.75084 1.94003 7.47744 22.24877 22.29238 22.34323 22.40547 22.43234 22.48283 22.49041 22.53927 22.54590 22.57501 22.58179 22.62240 22.63549 22.64490 22.66308 22.71438 22.75359 31.41712 31.47984 31.50736 41.49139 41.49904 41.54331 41.54978 52.98353 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 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0.75117 0.52995 0.88037 0.89353 0.85157 0.16256 0.03412 0.19950 1.17433 0.81399 0.75247 0.38631 0.86964 0.88087 0.85595 -0.04080 -0.09424 0.05390 1.17452 0.81381 0.77925 0.35392 0.92271 0.78716 0.77659 0.03516 0.06414 0.11100 1.17439 0.81400 0.75464 0.55428 0.88054 0.90044 0.83086 0.11731 0.18288 0.10552 1.17431 0.81408 0.75049 0.54692 0.88419 0.91386 0.84487 0.11706 0.16998 0.09785 1.17437 0.81409 0.75282 0.52977 0.86835 0.88898 0.86366 0.02370 0.10384 0.18506 1.17454 0.81401 0.74885 0.66606 0.78440 0.91459 0.82216 0.05714 0.08260 0.12993 0.49571 0.17504 0.50497 0.21069 0.47923 0.16070 0.51145 0.22282 0.50620 0.21502 0.50306 0.21901 0.50878 0.20993 0.51086 0.23094 0.51152 0.21336 0.50573 0.21379 0.51159 0.23386 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 Br F O O O O N N N 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 0.027706 -0.187463 -0.195094 -0.157529 -0.174380 -0.224183 -0.215384 -0.191489 -0.352814 0.060124 -0.603395 0.168863 0.169973 0.291612 0.168053 0.144125 -0.187282 -0.538766 -0.358980 -0.291371 0.347585 0.181732 -0.314858 -0.313600 -0.204648 -0.194282 0.329252 0.284336 0.360066 0.265736 0.278782 0.277934 0.281288 0.258202 0.275119 0.280481 0.254547 0.00000 1.09624907e+00 -4.79536910e-01 -9.21976761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7864 -1.2189 -2.3434 3.8394 -155.3998 -168.4961 -161.0662 -2.5503 -3.1365 11.0048 6.2542 -6.8420 0.5878 -2.5503 -3.1365 11.0048 287.4282 -28.1782 49.6504 53.7679 -7.6995 22.0013 67.6448 -4.7264 17.3941 43.5992 -11121.1235 -2807.6359 -1492.9981 -346.3289 -114.8967 -418.2440 131.9339 -197.3444 -55.3960 -2302.2301 -2113.9074 -729.3471 211.2468 77.7768 -74.9526 0 -1231.3432034 8.74E-9 5.551E-5 4.6498553,-5.0868782,0.4370229,-1.8960969,-2.3319391,8.1817967 C01 [X(C17H11Br1F1N3O4)] 1.0962491 -0.4795369 -0.9219768 @ 0.000006688 -0.000007819 0.000004898 -0.000036378 -0.000052106 -0.000059152 0.000013021 0.000133988 -0.000017907 0.000052071 -0.000067789 -0.000000047 -0.000008138 0.000024951 0.000019741 0.000001538 -0.000005343 0.000014311 -0.000048227 -0.000069345 -0.000009073 0.000167491 -0.000152504 0.000016974 -0.000049034 -0.000100157 -0.000067629 0.000100684 -0.000058186 0.000056610 -0.000075363 0.000086688 -0.000040403 -0.000006297 -0.000164167 -0.000034179 -0.000094682 0.000222546 0.000078843 0.000035393 0.000088878 0.000027959 0.000071797 -0.000030233 0.000016468 -0.000073467 0.000074101 -0.000054870 -0.000063665 0.000019865 -0.000074853 -0.000138893 0.000026280 0.000065143 0.000001039 -0.000016607 -0.000042295 0.000046498 -0.000022164 0.000069324 0.000048895 0.000049137 0.000019940 -0.000031482 0.000078000 0.000064146 -0.000052675 -0.000007286 -0.000025421 0.000021814 -0.000017187 -0.000009264 0.000046339 -0.000038933 -0.000006119 -0.000012180 0.000002821 -0.000016009 0.000036641 0.000011120 -0.000012118 -0.000006048 -0.000042282 -0.000005107 0.000011619 0.000010875 0.000015182 -0.000007231 0.000023540 -0.000001353 0.000017194 -0.000008352 -0.000014917 0.000008641 0.000002241 -0.000015288 -0.000014476 0.000002107 -0.000004190 0.000015931 -0.000006494 0.000032340 0.000028133 0.000000304 0.000011545 0.000000378 0.000005890 0.000000265 -0.000013571 0.000003623 -0.000003494 409.1020031999998 AuxInfo=1/0/N:20,19,23,25,17,24,11,18,21,26,22,14,15,16,13,12,10,1,2,9,8,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:37BrFO1O1O1O1NNNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s10;s3s8s10;s4s9s10;s7;s5s9s11;s6s8s14;s7;s8;s14;s17s19;s18;s2s21;s21;s22;s23;s1s24s25;s11;s11;s9;s17;s18;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000153948 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H11BrFN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.1020031999998 0 1 AuxInfo=1/0/N:20,19,23,25,17,24,11,18,21,26,22,14,15,16,13,12,10,1,2,9,8,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:37BrFO1O1O1O1NNNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s10;s3s8s10;s4s9s10;s7;s5s9s11;s6s8s14;s7;s8;s14;s17s19;s18;s2s21;s21;s22;s23;s1s24s25;s11;s11;s9;s17;s18;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3532.inp" -scrdir="/scratch/" chk=000153948-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153948 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 79 19 16 16 16 16 14 14 14 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 78.9183361 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000076 0.074389 0.028364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2259.8462263797 283 663 283 91 91 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 37 37 37 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 0 409.1020031999998 AuxInfo=1/0/N:20,19,23,25,17,24,11,18,21,26,22,14,15,16,13,12,10,1,2,9,8,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:37BrFO1O1O1O1NNNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s10;s3s8s10;s4s9s10;s7;s5s9s11;s6s8s14;s7;s8;s14;s17s19;s18;s2s21;s21;s22;s23;s1s24s25;s11;s11;s9;s17;s18;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312060 0.000000 7.086859 3.322660 0.000000 10.343726 6.357568 3.725766 0.000000 10.965566 7.951770 4.765341 4.694155 0.000000 7.657587 5.619936 4.675471 4.645233 7.908526 0.000000 8.882584 6.484900 3.649177 3.071016 4.555036 3.666571 0.000000 7.046618 3.978900 2.327789 3.450307 6.086965 2.349643 2.822584 0.000000 10.651994 6.966842 3.774367 2.369069 2.363617 6.260134 3.359242 4.580353 0.000000 8.602369 5.585454 2.430850 2.533004 3.680820 4.235046 1.469031 2.534619 2.398354 0.000000 8.795315 6.099225 2.844748 3.680268 2.500712 5.627965 2.527776 3.802318 2.372548 1.545963 0.000000 7.393482 4.068976 1.260921 3.043452 4.786967 3.644317 2.509191 1.395160 3.491279 1.553931 2.563867 0.000000 9.899351 6.194838 3.134767 1.245318 3.557734 4.914768 2.475818 3.358760 1.398668 1.589589 2.470179 2.518674 0.000000 8.554272 6.391719 4.129351 3.516671 5.934969 2.401169 1.405502 2.452805 4.517196 2.523339 3.804159 2.874607 3.368273 0.000000 10.195946 7.033398 3.751019 3.572381 1.247199 6.687441 3.439819 4.880131 1.419156 2.464676 1.529660 3.617405 2.377033 4.781089 0.000000 7.669101 5.278403 3.666161 3.703737 6.649331 1.263199 2.497296 1.446964 5.072478 2.975711 4.370146 2.518127 3.770117 1.451212 5.432315 0.000000 9.921656 7.845352 4.910838 3.854267 4.575808 4.675168 1.391944 4.197200 3.747926 2.566730 3.085254 3.851717 3.238456 2.275640 3.690692 3.657225 0.000000 6.320333 2.887955 2.776446 4.472492 7.229504 2.782931 4.316820 1.494999 5.729891 3.896997 5.017028 2.472737 4.549568 3.819088 6.061579 2.516937 5.688093 0.000000 9.432244 7.733086 5.508749 4.460182 6.678654 3.069533 2.274691 3.814825 5.393827 3.678053 4.766584 4.260862 4.378613 1.406972 5.628961 2.591545 2.289789 5.091001 0.000000 10.235104 8.528950 5.894416 4.630713 5.967194 4.416621 2.265356 4.669918 5.008242 3.693548 4.424975 4.717060 4.314641 2.283586 5.085233 3.710922 1.406584 6.086161 1.428141 0.000000 4.799083 2.426496 3.264443 5.798599 7.830000 3.553184 5.075838 2.514440 6.702651 4.690870 5.513371 3.238055 5.655278 4.615315 6.752691 3.406611 6.391772 1.521329 5.802621 6.775303 0.000000 4.219246 1.407215 3.515128 6.597012 8.159075 4.947046 6.106815 3.619103 7.245176 5.465411 6.025788 3.958872 6.369092 5.854121 7.194136 4.720255 7.429345 2.559165 7.097983 7.966656 1.410110 0.000000 4.244026 3.698476 4.270574 6.588685 8.456374 3.430692 5.255576 3.138787 7.461880 5.218975 6.009233 3.993739 6.391922 4.608861 7.392879 3.516839 6.425269 2.568131 5.557135 6.589596 1.417944 2.406970 0.000000 2.914550 2.402252 4.611827 7.900973 9.007763 5.965468 7.100707 4.823621 8.361579 6.523121 6.889709 5.101541 7.569947 6.862201 8.136126 5.804544 8.347776 3.873679 8.018976 8.856113 2.483947 1.405901 2.830124 0.000000 2.925847 4.200589 5.218301 7.893617 9.283465 4.748438 6.364271 4.460719 8.554077 6.311089 6.872645 5.124848 7.588913 5.808207 8.315518 4.849007 7.446197 3.871525 6.658856 7.610529 2.471554 2.793755 1.411727 2.460600 0.000000 1.959784 3.679491 5.340682 8.454953 9.521927 5.854806 7.187516 5.138391 8.941428 6.872373 7.256338 5.574654 8.093303 6.814708 8.637489 5.828917 8.329998 4.360566 7.799601 8.670775 2.839306 2.404558 2.431218 1.408193 1.411612 0.000000 8.109461 5.388667 2.317950 4.255356 2.884505 5.929497 3.343684 3.855731 3.014621 2.178986 1.105269 2.522541 3.113638 4.444373 2.142899 4.715290 4.087620 4.818573 5.542259 5.363582 5.113330 5.389111 5.712316 6.163712 6.451149 6.637693 0.000000 8.844143 6.794558 3.691546 4.503390 2.821939 5.901651 2.617009 4.350852 3.204462 2.226103 1.100680 3.290426 3.327456 3.898812 2.183584 4.680938 2.790460 5.627596 4.620106 4.081647 5.959405 6.532470 6.217768 7.255459 6.964555 7.433514 1.788896 0.000000 11.583932 7.657624 4.598033 2.705830 2.683331 7.033172 4.260561 5.425946 1.023866 3.386781 3.353924 4.395998 2.132388 5.353225 2.149054 5.897666 4.523693 6.499837 6.150083 5.715261 7.554702 8.056645 8.380928 9.209115 9.500948 9.857614 3.929177 4.139730 0.000000 10.496347 8.360629 5.231626 4.184515 3.834816 5.706525 2.174662 4.958572 3.456850 2.879051 2.884622 4.345224 3.377006 3.308952 3.174404 4.624076 1.088565 6.446104 3.357353 2.264397 7.117920 8.034579 7.225018 8.920554 8.181427 8.963577 3.955418 2.454542 4.156864 0.000000 6.772500 2.395596 2.512773 4.304007 7.060733 3.712476 4.784456 2.107699 5.510633 4.062521 5.086233 2.601276 4.432839 4.511894 5.935225 3.332202 6.173202 1.100302 5.849078 6.732183 2.164700 2.646592 3.467605 4.052198 4.636088 4.846364 4.781414 5.861821 6.179807 6.819717 0.000000 6.785176 3.655310 3.802250 4.761927 8.050344 2.295123 4.740006 2.081918 6.365017 4.568920 5.848427 3.319904 5.075589 3.953631 6.842204 2.519903 6.047890 1.102825 5.061841 6.224524 2.166941 3.286302 2.862043 4.515580 4.202600 4.856275 5.780286 6.423011 7.078728 6.910923 1.804541 0.000000 9.606334 8.193118 6.301159 5.246513 7.764490 2.985608 3.320413 4.359966 6.410652 4.669683 5.814631 5.054585 5.324967 2.213889 6.703397 2.967298 3.348625 5.441795 1.087927 2.267196 6.103938 7.468738 5.701202 8.348050 6.771999 8.015768 6.537654 5.664784 7.135054 4.392961 6.287840 5.211600 0.000000 11.086020 9.604526 6.950711 5.528379 6.562455 5.325702 3.313439 5.750207 5.783660 4.701074 5.278193 5.791179 5.229794 3.339245 5.814714 4.736355 2.220984 7.151438 2.256315 1.088215 7.807171 9.008810 7.534538 9.853616 8.494004 9.594961 6.254301 4.811452 6.406944 2.734536 7.814286 7.247103 2.753037 0.000000 5.095822 4.588360 4.636353 6.364374 8.509552 2.620585 4.823969 3.005509 7.397007 5.078573 6.020946 4.059159 6.243454 3.956818 7.400353 2.912175 5.899809 2.767759 4.730076 5.861895 2.170128 3.402488 1.094986 3.924956 2.170081 3.423150 5.922991 6.148697 8.316547 6.794661 3.827336 2.784614 4.743861 6.758139 0.000000 3.047477 2.617871 5.151494 8.585416 9.428397 6.995314 7.959291 5.706827 8.909792 7.249471 7.481421 5.832835 8.224736 7.823896 8.642572 6.787112 9.208117 4.730074 9.020802 9.803607 3.461319 2.170913 3.922141 1.092346 3.461422 2.196916 6.648043 7.887496 9.713080 9.709468 4.710341 5.404458 9.393171 10.809300 5.016936 0.000000 3.031583 5.293330 6.111872 8.600461 9.912576 5.103439 6.788993 5.180338 9.253094 6.932343 7.474483 5.891635 8.281442 6.150550 8.962683 5.316992 7.739331 4.747648 6.803448 7.751843 3.459666 3.886608 2.180602 3.449079 1.092895 2.181031 7.133957 7.427114 10.225022 8.499619 5.604526 4.957539 6.802334 8.542644 2.504384 4.366933 0.000000 C17H11BrFN3O4 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 0 409.1020031999998 AuxInfo=1/0/N:20,19,23,25,17,24,11,18,21,26,22,14,15,16,13,12,10,1,2,9,8,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:37BrFO1O1O1O1NNNCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s7;s10;s3s8s10;s4s9s10;s7;s5s9s11;s6s8s14;s7;s8;s14;s17s19;s18;s2s21;s21;s22;s23;s1s24s25;s11;s11;s9;s17;s18;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3073580 0.0790223 0.0741101 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= 15753 NPrTT= 81970 LenC2= 13598 LenP2D= 43171. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 283 RedAO= T EigKep= 5.63D-04 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 274 274 274 274 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1230.76480258291 -1229.88032117139 0.884481411525 -1230.76219048464 -0.881869313251 -1231.31758734535 -0.555396860709 -1231.31513993337 0.002447411975 -1231.32211408715 -0.006974153772 -1231.34307382849 -0.020959741343 -1231.34316841689 -0.000094588397 -1231.34319207160 -0.000023654714 -1231.34319892524 -0.000006853644 -1231.34319967506 -0.000000749818 -1231.34319980055 -0.000000125488 -1231.34319980868 -0.000000008132 -1231.34319981119 -0.000000002506 -1231.34319981137 -0.000000000180 -1231.34319981142 -0.000000000051 -1231.34319981146 -0.000000000043 -1231.34319981 17 1.216966323505e+03 -7.391698789859e+03 2.683543040163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=819193714. IVT= 263313 IEndB= 263313 NGot= 2818572288 MDV= 2010831585 LenX= 2010831585 LenY= 2010751055 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=818941801. 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.14D+02 8.93D+00. AX will form 113 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.47D+02 2.12D+00. 111 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 8.84D-01 8.54D-02. 111 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.14D-04 3.42D-03. 105 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.28D-07 4.00D-05. 30 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.39D-11 4.55D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 4.69D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 584 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.493 -5.242 227.751 2.699 -0.727 179.068 442.510 -2.863 502.799 20.761 26.446 383.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3801.800S Fri Sep 1 07:37:17 2017 -24.28714 -18.80332 -18.79561 -18.78808 -18.77630 -14.10032 -14.09240 -14.08652 -10.06493 -10.06043 -10.05417 -10.04535 -10.02673 -10.00928 -9.98192 -9.97011 -9.96899 -9.96263 -9.95799 -9.94633 -9.93879 -9.93496 -9.93440 -9.93211 -9.93051 -1.11670 -1.02475 -1.00865 -1.00350 -0.98581 -0.95657 -0.91460 -0.89214 -0.82113 -0.80583 -0.76982 -0.73885 -0.73221 -0.71016 -0.70367 -0.68172 -0.65355 -0.63597 -0.60934 -0.60211 -0.58726 -0.57532 -0.56571 -0.55527 -0.54823 -0.50212 -0.48992 -0.48217 -0.47192 -0.46262 -0.46153 -0.45380 -0.44092 -0.43329 -0.43154 -0.42560 -0.42466 -0.41406 -0.41008 -0.40752 -0.39971 -0.39746 -0.39072 -0.38976 -0.38556 -0.37743 -0.37663 -0.37307 -0.35986 -0.35624 -0.35400 -0.34712 -0.34385 -0.32366 -0.29153 -0.28733 -0.28234 -0.26931 -0.26533 -0.26294 -0.25447 -0.24700 -0.24639 -0.24173 -0.23346 -0.23002 -0.11666 -0.11035 -0.07339 -0.07036 -0.05927 -0.05834 -0.05051 -0.02414 0.02846 0.03271 0.03896 0.04079 0.04429 0.05271 0.05811 0.05963 0.07207 0.07707 0.07860 0.08745 0.09867 0.10073 0.10215 0.11083 0.11692 0.12324 0.12774 0.12888 0.13813 0.14219 0.14557 0.15576 0.16777 0.16949 0.17623 0.17985 0.18531 0.19126 0.19939 0.20657 0.20944 0.21985 0.23089 0.23554 0.24519 0.24666 0.25705 0.26697 0.26917 0.27392 0.28105 0.28615 0.29187 0.29675 0.29998 0.30685 0.31522 0.32103 0.32458 0.33002 0.33246 0.33603 0.34099 0.34470 0.34877 0.35171 0.35657 0.36353 0.36845 0.37374 0.38042 0.38368 0.38956 0.39104 0.40317 0.40485 0.40681 0.41045 0.41927 0.42295 0.42583 0.43227 0.44528 0.45086 0.45115 0.45869 0.46778 0.47546 0.48537 0.48960 0.49472 0.49888 0.51173 0.51390 0.52234 0.54733 0.56466 0.56913 0.57394 0.58168 0.58704 0.59598 0.59810 0.61798 0.63919 0.66287 0.66661 0.67943 0.68533 0.69202 0.71585 0.71694 0.73052 0.73673 0.75121 0.76793 0.77313 0.78145 0.78878 0.79207 0.81117 0.81684 0.83007 0.84753 0.85485 0.87324 0.88086 0.89262 0.89851 0.90164 0.91685 0.92920 0.93945 0.94852 0.95962 0.96466 0.98785 0.99548 1.00982 1.02445 1.03558 1.04281 1.06683 1.08693 1.11773 1.13235 1.14353 1.15464 1.17077 1.17623 1.20536 1.23143 1.23996 1.28747 1.30871 1.36062 1.37770 1.39395 1.43359 1.49297 1.55162 1.63625 1.65494 1.71786 1.75081 1.94003 7.47745 22.24877 22.29238 22.34323 22.40547 22.43234 22.48284 22.49041 22.53926 22.54590 22.57501 22.58179 22.62241 22.63548 22.64490 22.66308 22.71437 22.75359 31.41712 31.47984 31.50736 41.49139 41.49904 41.54332 41.54979 52.98353 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 Br F O O O O N N N 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 0.027723 -0.187471 -0.195140 -0.157476 -0.174308 -0.224227 -0.215241 -0.191497 -0.352846 0.060219 -0.603519 0.168982 0.169984 0.291321 0.167927 0.144351 -0.187328 -0.538795 -0.359052 -0.291402 0.347678 0.181674 -0.314855 -0.313573 -0.204620 -0.194285 0.329307 0.284353 0.360083 0.265717 0.278762 0.277966 0.281289 0.258244 0.275063 0.280469 0.254523 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 Br F O O O O N N N C C C C C C C C C C C C C C C C C 0.027723 -0.187471 -0.195140 -0.157476 -0.174308 -0.224227 -0.215241 -0.191497 0.007237 0.060219 0.010142 0.168982 0.169984 0.291321 0.167927 0.144351 0.078389 0.017933 -0.077763 -0.033158 0.347678 0.181674 -0.039793 -0.033104 0.049903 -0.194285 0.00000 -9.97376668e-01 5.92432703e-01 -9.67473690e-01 2.78492835e+02 -5.24218055e+00 2.27751119e+02 2.69898976e+00 -7.26933453e-01 1.79068440e+02 -6.9074 -4.1102 -0.0006 -0.0001 0.0006 2.3885 11.0808 22.9251 27.2378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2212 22.8867 27.2356 38.3236 40.5160 67.3660 88.2726 107.8098 137.9328 149.3414 152.4993 178.8254 195.9382 202.6643 247.4015 254.5638 279.3523 285.9569 292.0385 319.5466 349.3952 372.1250 385.0154 396.4515 436.5480 439.6391 466.0747 512.7924 517.8311 534.6807 552.4666 578.8151 596.0320 596.7032 604.6003 617.0119 633.6902 661.7140 673.7528 706.6720 720.3597 731.0871 740.6564 751.4689 773.4927 791.2398 829.6943 835.6688 839.0337 848.6135 856.8777 863.3581 881.1038 906.8414 911.1072 949.7831 969.0729 986.5222 1022.3877 1035.6177 1060.9976 1066.2661 1088.4479 1123.2611 1137.8114 1159.3632 1176.9803 1188.5409 1210.3572 1215.8181 1231.0931 1256.3528 1268.3322 1286.2761 1293.6215 1316.8063 1331.2506 1338.6945 1361.6260 1383.0236 1388.9749 1392.0936 1421.2229 1426.8403 1447.0152 1454.0266 1471.2173 1530.9703 1579.3433 1600.7966 1607.3927 1628.3890 1676.7214 1714.9716 3020.7542 3047.8697 3104.0929 3118.5484 3150.9867 3179.1862 3188.4494 3216.2306 3231.8756 3247.9054 3539.0711 10.7278 8.3613 7.9460 7.9255 10.4580 8.8919 7.3438 7.6570 11.3776 8.0662 9.7039 5.5186 6.5690 10.3704 6.8441 11.9243 4.3459 6.6832 4.8765 4.4124 6.0877 3.2605 8.1401 7.1349 4.3498 3.8493 8.8540 6.2972 2.6549 5.6557 5.9192 5.2209 3.9441 5.2558 7.5053 8.3043 5.5179 5.3123 5.3683 4.3244 5.2697 5.5385 1.2753 1.4312 3.4531 4.4397 1.6281 1.5380 3.9497 5.1079 3.8097 1.4957 4.1391 1.3802 3.7630 2.2791 1.5227 3.7977 2.2718 1.8659 2.0137 1.9779 2.8639 2.2488 2.7032 3.5890 1.7261 1.6649 2.1868 2.3971 2.4098 5.5621 1.6463 2.3951 1.7862 3.4021 1.6958 2.9140 2.0488 5.9272 3.7615 2.2532 4.2778 1.0898 1.1473 3.9062 2.5173 6.6220 7.6953 10.4017 7.6701 10.7889 8.2269 12.6399 1.0639 1.0605 1.0987 1.1031 1.0900 1.0958 1.0937 1.0908 1.0981 1.1083 1.0793 0.0007 0.0026 0.0035 0.0069 0.0101 0.0238 0.0337 0.0524 0.1275 0.1060 0.1330 0.1040 0.1486 0.2510 0.2468 0.4553 0.1998 0.3220 0.2450 0.2655 0.4379 0.2660 0.7109 0.6607 0.4884 0.4384 1.1332 0.9756 0.4194 0.9526 1.0644 1.0306 0.8255 1.1026 1.6164 1.8627 1.3055 1.3705 1.4358 1.2724 1.6112 1.7441 0.4122 0.4762 1.2172 1.6376 0.6603 0.6328 1.6382 2.1672 1.6481 0.6569 1.8933 0.6688 1.8405 1.2113 0.8425 2.1776 1.3991 1.1791 1.3356 1.3249 1.9991 1.6717 2.0619 2.8423 1.4088 1.3857 1.8875 2.0877 2.1518 5.1726 1.5604 2.3347 1.7611 3.4756 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