Gaussian 09 GINC-KIMIK2125 CBGUSER 000072265 EM64L-G09RevD.01 7-Jun-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 238.1353999999999 0 1 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28446.inp" -scrdir="/scratch/" chk=000072265.chk nprocshared=8 mem=31GB #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 000072265 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 16 16 18 18 18 9 11 12 28 15 17 9 13 15 15 17 27 14 10 11 14 20 10 19 21 22 12 23 24 25 16 26 17 18 29 30 31 1.433 1.4404 1.4178 0.9723 1.2328 1.2282 1.4342 1.3889 1.4113 1.3993 1.3865 1.0163 1.1602 1.5154 1.5293 1.4743 1.0955 1.5192 1.0966 1.0977 1.0953 1.5249 1.0966 1.093 1.0945 1.3387 1.0799 1.4872 1.4949 1.0951 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 9 9 13 15 15 17 10 10 10 11 11 14 1 1 1 5 5 10 8 8 8 9 9 21 1 1 1 8 8 12 2 2 2 11 11 24 5 5 16 3 3 5 13 13 17 4 4 6 16 16 16 29 29 30 1 2 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 28 13 15 15 17 27 27 11 14 20 14 20 20 5 10 19 10 19 19 9 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 16 26 26 5 6 6 17 18 18 6 16 16 29 30 31 30 31 31 109.163 107.7009 118.4654 121.1688 120.3658 126.9746 116.4334 116.5921 102.3847 111.1004 111.7572 111.0046 112.2962 108.2695 109.3881 107.071 107.3678 113.0057 109.6091 110.2141 102.8665 109.1607 114.733 110.7831 112.2255 107.0675 107.0229 107.7883 107.1663 112.5799 112.9132 109.0833 108.7899 108.4494 107.8786 113.0172 110.5557 108.0056 124.4553 117.3815 118.1615 123.8616 121.1112 115.0272 118.3527 123.6024 118.0449 123.5726 121.603 114.8244 111.9755 110.4428 110.4406 107.6592 107.6612 108.5333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 7 7 14 14 8 8 3 3 -1 -2 180.0022 estimate D2E/DX2|estimate D2E/DX2 180.0064 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 11 11 11 9 9 9 28 28 28 13 13 13 15 15 15 9 9 15 15 9 9 13 13 17 17 27 27 15 15 27 27 11 11 11 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 1 1 1 5 5 5 19 19 19 1 1 1 8 8 8 23 23 23 5 5 26 26 13 13 18 18 13 13 13 17 17 17 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 9 9 9 11 11 11 12 12 12 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 10 19 8 12 23 11 24 25 1 10 19 1 10 19 16 26 16 26 3 6 3 6 3 5 3 5 4 16 4 16 9 21 22 9 21 22 9 21 22 1 12 23 1 12 23 1 12 23 8 21 22 8 21 22 8 21 22 2 24 25 2 24 25 2 24 25 17 18 17 18 4 6 4 6 29 30 31 29 30 31 -134.9969 -12.2122 106.1319 -9.5672 111.7622 -130.949 -57.6797 65.6121 -177.6436 32.8201 -86.3575 150.2918 -147.1874 93.635 -29.7157 -179.9932 0.4972 0.0142 -179.4953 -0.0005 179.9963 179.9918 -0.0113 179.9827 -0.0142 0.0108 -179.9862 -179.9428 0.034 0.0291 -179.994 -33.2396 84.4501 -155.4074 85.321 -156.9893 -36.8468 -153.6284 -35.9387 84.2038 27.1487 -91.1028 144.8282 -91.4796 150.269 26.1999 147.1628 28.9114 -95.1577 28.9433 -87.5949 152.7881 149.4512 32.9131 -86.704 -87.5332 155.9287 36.3116 61.7292 -58.7841 -179.9819 179.5299 59.0166 -62.1812 -54.31 -174.8233 63.9789 0.0072 179.9961 179.5132 -0.4979 179.9481 -0.0292 -0.0414 179.9813 -0.0179 -119.9863 119.9516 179.971 60.0026 -60.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8183 LenP2D= 27235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.31D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00357 0.00568 0.00790 0.00834 0.01146 0.01427 0.01502 0.01535 0.01666 0.01787 0.02128 0.02419 0.03128 0.03608 0.04033 0.04304 0.04480 0.05007 0.05101 0.05161 0.05480 0.05716 0.05851 0.06256 0.06774 0.07052 0.07153 0.07332 0.07368 0.07783 0.08145 0.08707 0.09330 0.11425 0.12999 0.13884 0.14607 0.15676 0.15951 0.16005 0.16012 0.16040 0.16297 0.16961 0.19138 0.20872 0.22220 0.22381 0.23455 0.24026 0.24840 0.24995 0.25054 0.26767 0.27489 0.28599 0.30066 0.30381 0.32002 0.33041 0.33958 0.34018 0.34111 0.34151 0.34216 0.34227 0.34246 0.34272 0.34340 0.34434 0.35107 0.35249 0.36319 0.37392 0.40381 0.42345 0.42907 0.43302 0.44946 0.46008 0.48400 0.52764 0.56481 0.86992 0.90837 1.24638 RFO step: Lambda=-1.72520625D-07. 1 2 0.00108619 0.00000045 0.00000045 0.00000034 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 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 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 2.80483 2.82131 2.75331 1.87828 2.38143 2.38781 2.77785 2.64773 2.68895 2.64558 2.69648 1.93780 2.25401 2.94535 2.95973 2.78592 2.09044 2.92130 2.08558 2.08611 2.07959 2.90732 2.08466 2.10646 2.08580 2.59421 2.06568 2.78550 2.84971 2.08505 2.08810 2.08798 1.91707 1.88039 2.10643 2.05081 2.12531 2.23957 2.01329 2.03032 1.80154 1.95918 1.93513 1.95583 1.92751 1.88478 1.89898 1.83994 1.91517 2.00309 1.85211 1.95392 1.80447 1.91553 1.97017 1.93016 1.94654 1.89603 1.85293 1.87614 1.86493 1.97378 1.96516 1.92394 1.93166 1.94330 1.84792 1.91727 1.92716 1.89526 2.15836 2.00522 2.11921 2.15205 2.15171 1.97931 2.06844 2.15702 2.05766 2.09791 2.19010 1.99517 1.94749 1.93087 1.93229 1.89654 1.89932 1.85451 3.14658 3.14406 -2.48375 -0.32697 1.78006 -0.04800 2.06903 -2.14909 -0.79114 1.34671 -2.87979 0.89928 -1.15680 2.95894 -2.20473 2.02237 -0.14507 -3.12274 -0.01083 -0.02036 3.09155 -0.03398 3.12401 -3.13755 0.02044 -3.13165 -0.00645 0.00890 3.13411 3.13653 -0.00814 -0.00402 3.13450 -0.58444 1.47516 -2.69030 1.52502 -2.69856 -0.58084 -2.64848 -0.58888 1.52884 0.39694 -1.65616 2.43179 -1.71479 2.51529 0.32005 2.46629 0.41319 -1.78205 0.56741 -1.48196 2.68926 2.65662 0.60725 -1.50472 -1.51405 2.71976 0.60779 0.92840 -1.22455 2.96877 2.96787 0.81491 -1.27494 -1.09816 3.03207 0.94221 0.00394 3.13266 -3.10611 0.02262 -3.13546 0.00939 0.01825 -3.12008 0.01021 -2.10352 2.12847 3.13902 1.02528 -1.02591 0.00000 0.00009 0.00007 -0.00002 -0.00005 -0.00008 -0.00004 -0.00002 0.00006 -0.00004 0.00006 0.00000 -0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00008 0.00019 0.00011 -0.00003 0.00002 0.00000 0.00020 -0.00008 0.00002 -0.00010 0.00011 -0.00003 -0.00006 0.00001 -0.00007 0.00000 -0.00001 -0.00013 -0.00004 -0.00002 -0.00002 -0.00008 -0.00003 -0.00006 -0.00003 0.00003 -0.00002 -0.00008 0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00005 0.00005 -0.00006 0.00021 -0.00015 0.00002 0.00002 -0.00007 0.00000 -0.00001 0.00004 -0.00004 0.00009 -0.00002 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2.38139 2.38774 2.77793 2.64761 2.68910 2.64539 2.69668 1.93778 2.25392 2.94538 2.95953 2.78597 2.09041 2.92104 2.08560 2.08616 2.07959 2.90716 2.08462 2.10638 2.08582 2.59433 2.06571 2.78549 2.84974 2.08508 2.08805 2.08799 1.91700 1.88033 2.10639 2.05081 2.12536 2.23964 2.01362 2.02993 1.80152 1.95910 1.93504 1.95586 1.92762 1.88483 1.89881 1.84009 1.91504 2.00297 1.85204 1.95423 1.80468 1.91545 1.97014 1.93025 1.94666 1.89575 1.85293 1.87613 1.86458 1.97418 1.96534 1.92369 1.93156 1.94311 1.84791 1.91738 1.92739 1.89521 2.15841 2.00551 2.11886 2.15190 2.15194 1.97923 2.06835 2.15696 2.05781 2.09784 2.19017 1.99518 1.94737 1.93096 1.93230 1.89652 1.89923 1.85465 3.14666 3.14435 -2.48260 -0.32597 1.78145 -0.04891 2.06858 -2.15003 -0.79244 1.34535 -2.88131 0.89896 -1.15712 2.95835 -2.20539 2.02172 -0.14599 -3.12286 -0.01125 -0.02013 3.09148 -0.03363 3.12408 -3.13755 0.02016 -3.13163 -0.00615 0.00873 3.13421 3.13647 -0.00837 -0.00388 3.13446 -0.58433 1.47545 -2.69046 1.52510 -2.69830 -0.58102 -2.64846 -0.58868 1.52860 0.39736 -1.65595 2.43187 -1.71428 2.51560 0.32023 2.46665 0.41334 -1.78203 0.56676 -1.48267 2.68876 2.65580 0.60637 -1.50539 -1.51482 2.71894 0.60718 0.92802 -1.22471 2.96846 2.96770 0.81497 -1.27504 -1.09798 3.03248 0.94246 0.00378 3.13249 -3.10596 0.02276 -3.13551 0.00953 0.01823 -3.11991 0.00951 -2.10418 2.12758 3.13830 1.02461 -1.02682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.003900 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.768324e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 16 16 18 18 18 9 11 12 28 15 17 9 13 15 15 17 27 14 10 11 14 20 10 19 21 22 12 23 24 25 16 26 17 18 29 30 31 1.4843 1.493 1.457 0.9939 1.2602 1.2636 1.47 1.4011 1.4229 1.4 1.4269 1.0254 1.1928 1.5586 1.5662 1.4742 1.1062 1.5459 1.1036 1.1039 1.1005 1.5385 1.1032 1.1147 1.1038 1.3728 1.0931 1.474 1.508 1.1034 1.105 1.1049 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 12 9 9 13 15 15 17 10 10 10 11 11 14 1 1 1 5 5 10 8 8 8 9 9 21 1 1 1 8 8 12 2 2 2 11 11 24 5 5 16 3 3 5 13 13 17 4 4 6 16 16 16 29 29 30 1 2 5 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 28 13 15 15 17 27 27 11 14 20 14 20 20 5 10 19 10 19 19 9 21 22 21 22 22 8 12 23 12 23 23 11 24 25 24 25 25 16 26 26 5 6 6 17 18 18 6 16 16 29 30 31 30 31 31 109.8402 107.7382 120.6896 117.5029 121.7712 128.3179 115.3532 116.3289 103.2204 112.2529 110.8745 112.0611 110.4379 107.9898 108.8033 105.421 109.7309 114.7684 106.1183 111.9513 103.3887 109.752 112.8824 110.5901 111.5287 108.6348 106.1649 107.4951 106.8526 113.0891 112.5952 110.2339 110.6759 111.3426 105.8778 109.8517 110.4181 108.5904 123.6651 114.8908 121.4218 123.3034 123.2837 113.4058 118.5129 123.5879 117.8953 120.2015 125.4834 114.3148 111.5831 110.6306 110.7123 108.6637 108.8228 106.2556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A57 7 14 8 3 -1 180.2859 -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 11 11 11 9 9 9 28 28 28 13 13 13 15 15 15 9 9 15 15 9 9 13 13 17 17 27 27 15 15 27 27 11 11 11 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 1 1 1 5 5 5 19 19 19 1 1 1 8 8 8 23 23 23 5 5 26 26 13 13 18 18 13 13 13 17 17 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 9 9 9 11 11 11 12 12 12 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 5 10 19 8 12 23 11 24 25 1 10 19 1 10 19 16 26 16 26 3 6 3 6 3 5 3 5 4 16 4 16 9 21 22 9 21 22 9 21 22 1 12 23 1 12 23 1 12 23 8 21 22 8 21 22 8 21 22 2 24 25 2 24 25 2 24 25 17 18 17 18 4 6 4 6 29 30 31 29 30 -142.3083 -18.7338 101.99 -2.7502 118.5469 -123.134 -45.329 77.1609 -164.9999 51.5249 -66.2799 169.5348 -126.3216 115.8735 -8.3117 -178.92 -0.6203 -1.1668 177.1329 -1.9466 178.9926 -179.7684 1.1709 -179.4305 -0.3696 0.5101 179.5711 179.7099 -0.4661 -0.2302 179.5937 -33.4859 84.5207 -154.1431 87.3774 -154.6161 -33.2798 -151.7467 -33.7401 87.5961 22.7432 -94.8911 139.3311 -98.2504 144.1152 18.3375 141.3083 23.6739 -102.1038 32.5103 -84.9102 154.083 152.2132 34.7928 -86.214 -86.7488 155.8307 34.8239 53.1934 -70.1618 170.0982 170.0463 46.6911 -73.0489 -62.92 173.7248 53.9848 0.2256 179.4885 -177.967 1.2959 -179.6489 0.538 1.0459 -178.7673 0.5853 -120.523 121.9525 179.8524 58.7441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1353999999999 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793437 0.000000 4.124377 6.705763 0.000000 6.087350 7.273054 4.598779 0.000000 2.339848 4.516173 2.334587 4.063648 0.000000 4.647933 6.591355 2.293566 2.305306 2.370779 0.000000 4.062559 5.782128 5.679549 9.379100 5.338458 7.391229 0.000000 2.388162 3.766250 4.880368 7.507850 3.623078 5.884678 2.634546 0.000000 1.433031 4.034000 2.847717 5.496628 1.434157 3.709859 3.936127 2.372678 0.000000 2.374825 4.337901 3.575220 6.246153 2.463305 4.525637 3.480171 1.515352 1.519217 0.000000 1.440443 2.393391 5.182704 7.207119 3.458057 5.825109 3.488283 1.529271 2.341715 2.372551 0.000000 2.396321 1.417802 6.088627 7.172676 4.009340 6.227174 4.837818 2.540650 3.323676 3.194690 1.524920 0.000000 2.675534 3.951149 3.574795 3.549734 1.388896 2.706256 6.279150 4.177054 2.425824 3.234942 3.676641 3.695259 0.000000 3.168116 4.821363 5.179769 8.505333 4.474217 6.641644 1.160201 1.474345 3.072240 2.465480 2.475622 3.772205 5.295031 0.000000 3.605608 5.915690 1.232792 3.610748 1.411279 1.399292 6.011491 4.688239 2.478628 3.352037 4.749208 5.404628 2.429506 5.309625 0.000000 3.977718 4.914205 4.094560 2.373736 2.413482 2.421936 7.585585 5.475601 3.687717 4.442522 4.984033 4.822468 1.338672 6.610130 2.861962 0.000000 4.902170 6.292785 3.594108 1.228199 2.835450 1.386548 8.155348 6.310019 4.268562 5.056950 6.031449 6.105625 2.427910 7.283102 2.492874 1.487205 0.000000 4.905205 5.035764 5.588935 2.846822 3.798260 3.785510 8.697172 6.403967 4.918183 5.559939 5.735070 5.197598 2.498366 7.660254 4.356569 1.494911 2.556777 0.000000 2.048005 4.828987 2.519961 5.983373 2.077251 3.960385 3.586191 2.847509 1.096612 2.159137 2.953859 4.193603 3.289538 3.009499 2.602427 4.445918 4.775064 5.765621 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85939 0.93884 0.91175 1.11134 1.11710 1.22291 0.28179 0.29831 0.38905 1.13228 0.85953 0.94430 0.89293 1.18202 1.17555 1.11155 0.36919 0.42523 0.31591 1.13246 0.85923 0.97104 0.84488 1.27438 1.06816 1.06136 0.40775 0.23117 0.38191 1.13246 0.85922 0.97237 0.84080 1.06526 1.31436 1.02236 0.20104 0.43882 0.36734 1.15909 0.83108 0.82490 0.67133 0.97554 0.98238 1.17452 0.07531 0.02961 0.42084 1.15915 0.83106 0.83339 0.71050 0.97826 1.01031 1.15372 0.10377 0.15031 0.45726 1.16039 0.82962 0.95147 0.73530 0.93420 0.93864 0.86139 0.17579 0.18059 0.19631 1.17421 0.81406 0.72863 0.58367 0.88283 0.87496 0.92512 0.01356 0.04447 0.14169 1.17436 0.81404 0.75344 0.53990 0.79718 0.86178 0.91414 0.01767 0.07919 0.12142 1.17421 0.81413 0.72807 0.63877 0.85615 0.95321 0.89627 0.06348 0.31059 0.10363 1.17440 0.81394 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-31.3281 -15.9737 -3.7730 5.2485 -13.2391 -3.6665 -5551.5365 -2017.1203 -272.7214 357.5885 129.5235 -55.3641 1.2832 5.5331 -8.4507 -1080.3952 -754.8553 -319.3174 3.5824 37.1635 1.9735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.796190 0.000000 3.941081 6.606778 0.000000 6.223507 7.603063 4.674126 0.000000 2.402147 4.649388 2.362625 4.117041 0.000000 4.606762 6.671004 2.341885 2.333817 2.359523 0.000000 4.255859 5.950102 5.738466 9.575630 5.505825 7.511468 0.000000 2.446223 3.862174 5.026791 7.741874 3.745020 6.050605 2.667006 0.000000 1.484253 4.120709 2.805196 5.586721 1.469973 3.710100 4.075444 2.436161 0.000000 2.411023 4.422288 3.875804 6.409814 2.540600 4.711602 3.563897 1.558612 1.545887 0.000000 1.492972 2.464279 5.149871 7.496894 3.616125 5.942469 3.565555 1.566220 2.436421 2.449261 0.000000 2.444778 1.456987 6.225780 7.670003 4.273501 6.526738 4.882465 2.590351 3.479665 3.324463 1.538490 0.000000 2.900602 4.299462 3.629697 3.632033 1.401120 2.718521 6.464413 4.275774 2.495266 3.175811 3.956726 4.092287 0.000000 3.303709 4.947356 5.264229 8.700102 4.609582 6.765111 1.192771 1.474245 3.171828 2.518527 2.522089 3.797271 5.431123 0.000000 3.529357 5.939856 1.260196 3.658733 1.422932 1.399980 6.134321 4.850348 2.473337 3.578908 4.825711 5.640318 2.467255 5.434414 0.000000 4.195229 5.315644 4.172380 2.435496 2.445442 2.437399 7.793666 5.633201 3.778014 4.459050 5.299632 5.295443 1.372795 6.781121 2.912198 0.000000 4.990781 6.529525 3.685121 1.263574 2.856045 1.426918 8.330784 6.490969 4.325840 5.178331 6.258627 6.509875 2.447284 7.444015 2.544255 1.474023 0.000000 5.204622 5.612595 5.679976 2.928898 3.843229 3.819593 8.931240 6.556965 5.031969 5.521586 6.124460 5.749234 2.539515 7.844681 4.419840 1.508000 2.554748 0.000000 2.127693 4.916374 2.251500 5.973590 2.068727 3.833592 3.765235 2.924073 1.103643 2.209829 3.040389 4.327703 3.360931 3.143512 2.447577 4.508149 4.754197 5.877356 0.000000 3.325534 4.066507 5.983793 8.331734 4.527739 6.820381 3.185147 1.106216 3.377566 2.209457 2.210603 2.631088 4.818914 2.098682 5.712003 6.124923 7.112454 6.865411 3.976109 0.000000 2.876818 4.349371 4.420415 6.072965 2.662011 4.722590 4.523891 2.193367 2.192881 1.103924 2.888806 3.249800 2.803683 3.420913 3.841942 3.986390 4.897429 4.840568 3.090766 2.402369 0.000000 3.350556 5.512001 3.771344 6.689284 3.038291 4.870226 3.453358 2.230289 2.202129 1.100470 3.410650 4.378669 3.858390 2.655692 3.720484 5.012401 5.506062 6.158473 2.440436 2.770568 1.790543 0.000000 2.097824 2.751632 5.643011 8.313877 4.419804 6.663920 3.365869 2.235549 3.168858 3.345134 1.103152 2.181250 4.882030 2.594837 5.488772 6.201749 7.080585 7.051055 3.476113 2.863842 3.936466 4.170577 0.000000 2.776821 2.132487 6.129353 7.111644 3.980081 6.155984 5.323797 2.740421 3.438028 3.056564 2.185001 1.114690 3.559647 4.155520 5.399893 4.687698 5.990362 5.022611 4.441774 2.600895 2.623869 4.095177 3.100229 0.000000 3.409937 2.054517 7.187063 8.740189 5.311313 7.596991 4.960339 2.952464 4.401383 4.010366 2.184051 1.103760 5.152080 3.968323 6.670599 6.345146 7.584791 6.716372 5.171900 2.666699 3.948124 4.972205 2.489111 1.801470 0.000000 2.624880 3.432446 4.468757 4.569893 2.108860 3.808306 6.242067 3.802542 2.625664 2.993751 3.360259 3.176388 1.093113 5.121725 3.414227 2.155020 3.459135 2.795798 3.668944 4.180600 2.451570 3.879077 4.346988 2.543009 4.203897 0.000000 5.466737 7.625224 2.533837 2.523298 3.280980 1.025441 8.110348 6.881971 4.521600 5.532655 6.823508 7.495524 3.743960 7.465968 2.059347 3.363258 2.094175 4.636982 4.451289 7.690655 5.620959 5.558363 7.483092 7.158833 8.561842 4.833433 0.000000 2.284644 0.993945 5.873311 6.809023 3.974437 5.857482 6.015348 3.962559 3.622371 4.244737 2.521112 1.998289 3.656120 5.025171 5.179256 4.625484 5.744778 5.039296 4.380120 4.389385 4.232970 5.322387 2.865959 2.495341 2.866338 2.953387 6.785063 0.000000 4.982212 4.922414 6.187472 4.013899 4.076210 4.608353 8.693531 6.175886 5.017782 5.331914 5.681311 5.065734 2.675930 7.553790 4.946659 2.171536 3.493031 1.103358 5.984353 6.350552 4.554001 6.086225 6.622033 4.281973 5.951840 2.474067 5.512548 4.498450 0.000000 5.720834 5.964341 6.139768 2.914262 4.475782 4.156702 9.666200 7.345503 5.696771 6.378304 6.736777 6.340200 3.261430 8.601814 4.903873 2.160844 2.839172 1.104974 6.470011 7.717442 5.786226 7.053848 7.572635 5.732878 7.320614 3.556382 4.860218 5.313713 1.794067 0.000000 6.075882 6.567877 6.158318 2.904374 4.486618 4.170083 9.550124 7.185330 5.717456 6.037430 6.939164 6.569797 3.270027 8.469027 4.921654 2.161825 2.840674 1.104912 6.540926 7.418855 5.268417 6.541190 7.920247 5.737291 7.493185 3.580546 4.874625 6.054293 1.795802 1.767856 0.000000 0.6790877 0.2571366 0.2030341 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8120 LenP2D= 26800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.40D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -890.585990603440 -890.190111106826 0.395879496614 -890.873451826226 -0.683340719400 -890.971328299021 -0.097876472795 -890.983750076857 -0.012421777836 -890.992487682232 -0.008737605376 -890.993790164395 -0.001302482162 -890.993842025015 -0.000051860620 -890.993848610181 -0.000006585166 -890.993862237791 -0.000013627609 -890.993861310411 0.000000927380 -890.993862649025 -0.000001338614 -890.993862654808 -0.000000005783 -890.993862692014 -0.000000037207 -890.993862695565 -0.000000003551 -890.993862695628 -0.000000000064 -890.993862695665 -0.000000000036 -890.993862695633 0.000000000032 -890.993862696 18 8.882458884404e+02 -4.785678894952e+03 1.654277919683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97341977e-01 -1.09788897e+00 -1.30216315e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007340377 -0.006690459 0.020071501 -0.006977500 -0.027880204 0.009487450 -0.020170485 0.035882438 0.003999521 0.054574844 0.003500884 -0.004023702 0.027038426 -0.004065546 0.001912968 -0.007287298 0.003283822 0.000529361 -0.047189225 0.047475115 0.027470898 -0.020001333 0.011267656 0.000410904 -0.005869166 0.027354745 0.005285303 0.007854581 0.005645317 -0.017923851 -0.016670635 -0.017460163 -0.007238076 -0.009431034 0.003106345 -0.007153903 -0.014959897 -0.007084657 -0.003800166 0.042711772 -0.045855903 -0.028073822 0.006597101 -0.017791809 0.000714115 0.024913311 0.007855868 -0.001483846 -0.035460031 -0.031153692 0.000461326 -0.001584302 -0.000985985 -0.000054503 0.004682517 0.008189331 0.001163208 -0.002838252 -0.003464351 -0.003771304 0.004164268 -0.002570657 -0.002127794 -0.001182832 0.003329911 0.000808483 -0.003697533 -0.002307893 0.001728271 0.005975644 0.008538165 -0.012487651 -0.005263205 -0.003960349 -0.000728199 -0.008295851 -0.001308270 0.001722136 0.001802919 0.008033691 0.000744514 0.012129137 0.004487020 0.013349219 -0.005721627 -0.003316198 0.000186477 0.006541773 -0.001254470 0.002266331 0.006273536 -0.000799700 -0.003445171 0.054574844 0.016108755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.017402460412 -891.017430296799 -0.000027836387 -891.017430046512 0.000000250287 -891.017430608935 -0.000000562423 -891.017430648259 -0.000000039324 -891.017430663707 -0.000000015448 -891.017430664803 -0.000000001096 -891.017430664899 -0.000000000096 -891.017430664936 -0.000000000037 -891.017430665 9 8.869339934905e+02 -4.723427947284e+03 1.624093308650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 4160749568 MDV= 3933297584 LenX= 3933297584 LenY= 3933254707 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811952 -18.780640 -18.769828 -18.761382 -14.092790 -14.070000 -14.040644 -10.067430 -10.032144 -10.030638 -10.000286 -9.995130 -9.987714 -9.978788 -9.972942 -9.960111 -9.950053 -9.913691 -1.011781 -0.991445 -0.971448 -0.950057 -0.917321 -0.870934 -0.863149 -0.787877 -0.769203 -0.732731 -0.671773 -0.667096 -0.636665 -0.632397 -0.592510 -0.571885 -0.539208 -0.525010 -0.519028 -0.495108 -0.478377 -0.470279 -0.452879 -0.445372 -0.436023 -0.420867 -0.412230 -0.403547 -0.396190 -0.390838 -0.385469 -0.380883 -0.374119 -0.363121 -0.360374 -0.354404 -0.341390 -0.330299 -0.323102 -0.315759 -0.311501 -0.300227 -0.268386 -0.261370 -0.254520 -0.240397 -0.229726 -0.226875 -0.094746 -0.056124 -0.042200 -0.040021 -0.000194 0.023063 0.031769 0.036797 0.046382 0.056421 0.063437 0.076543 0.080699 0.085814 0.090612 0.100224 0.107455 0.111880 0.119763 0.126787 0.136272 0.146220 0.149484 0.157432 0.159874 0.161967 0.172050 0.177359 0.187604 0.199867 0.209158 0.211291 0.217891 0.233254 0.242560 0.247941 0.248910 0.261700 0.272964 0.280308 0.290478 0.297745 0.300102 0.316485 0.325875 0.330927 0.335234 0.335895 0.338953 0.345105 0.350537 0.358252 0.366785 0.374628 0.383959 0.398427 0.404963 0.427379 0.436547 0.446671 0.452627 0.468167 0.476332 0.482504 0.495367 0.501214 0.511397 0.533149 0.545261 0.564478 0.583527 0.592406 0.609200 0.625549 0.651368 0.659218 0.666657 0.703238 0.716694 0.749472 0.761223 0.769115 0.775652 0.792425 0.797131 0.811542 0.816573 0.849100 0.860788 0.865649 0.890007 0.902910 0.907395 0.931553 0.939511 0.965443 0.971951 0.984793 1.002191 1.024508 1.039654 1.053632 1.064826 1.074360 1.092422 1.098226 1.117341 1.156086 1.174260 1.197442 1.230443 1.253677 1.259467 1.309718 1.321898 1.363801 1.403095 1.490542 1.641453 1.659653 1.691436 1.758062 22.288226 22.371925 22.391125 22.482091 22.493104 22.524190 22.582903 22.593707 22.602418 22.614841 22.712467 31.439401 31.451877 31.462558 41.466776 41.520531 41.524767 41.543177 29.117139 29.118659 29.117453 29.117326 22.044597 22.043541 22.047866 15.958638 15.956715 15.959862 15.958567 15.957303 15.954535 15.958729 15.948437 15.955834 15.954354 15.956251 2.202509 2.350983 2.551955 2.544192 2.275750 2.202994 2.205871 1.667891 1.675833 1.692133 1.631897 1.693670 1.629605 1.597438 1.706167 1.645986 1.483100 1.307367 1.500317 1.463362 1.300255 1.462485 1.280725 1.576201 1.530535 1.337421 1.516897 1.405383 2.202646 1.204470 1.379825 1.723860 1.723952 1.515775 1.514076 1.473730 1.968626 1.525543 1.943911 1.603479 1.796680 2.069569 2.246951 2.172330 2.337208 2.231857 2.290721 1.977060 1.864672 2.203386 1.821680 1.788434 2.042497 1.604239 1.539142 1.889895 1.591076 1.677173 1.548561 1.608743 1.488643 1.822093 1.498259 1.542407 1.840113 1.784516 1.689140 1.588984 1.627294 1.383596 1.569663 1.572945 1.401909 1.253504 1.562295 1.664994 1.656506 1.602726 1.638139 1.767508 1.586774 1.869467 1.239344 1.655099 1.563358 1.744966 1.945466 2.158617 2.123274 1.707571 1.809669 1.905452 1.850365 1.733780 2.050006 2.152689 1.981132 2.171371 1.873765 2.423490 1.411712 1.819028 1.502256 1.965059 1.873888 2.097823 2.425131 1.661992 2.183581 1.783442 2.074763 2.555178 2.058432 2.159217 2.112010 2.993566 1.979411 2.249621 2.285890 2.143549 2.128611 2.327162 2.151207 2.226034 2.289394 2.601094 2.489484 2.575455 2.774157 2.627833 3.140037 2.901786 2.822564 2.821792 2.879343 3.037589 2.737946 2.703674 2.895176 3.063562 2.952841 3.109185 3.067569 3.027123 2.962465 3.001971 2.841079 2.946766 2.801340 2.545168 2.954378 2.783698 2.721697 2.726771 2.806275 2.813559 2.956302 3.008753 2.795850 3.061591 3.152345 3.115795 3.677828 3.571259 3.394132 3.651817 4.793361 4.967830 5.159003 5.290200 57.403781 57.407627 57.408358 57.406553 57.408161 57.393832 57.391287 57.397048 57.396496 57.375303 57.398984 80.074642 80.072736 80.063374 105.851084 105.844799 105.843893 105.843110 8.869339934905D+02 PT3057.400S Wed Jun 7 22:45:23 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.262769 -0.408466 -0.232341 -0.214035 -0.144592 -0.387721 0.036296 -0.183198 -0.073122 -0.538504 -0.106044 -0.378480 -0.202329 -0.194543 0.194337 0.193362 0.085150 -0.765125 0.312105 0.281352 0.261460 0.300019 0.291284 0.197426 0.240219 0.262199 0.364676 0.357275 0.210046 0.253840 0.250226 0.00000 -14.07000 -14.04064 -10.06743 -10.03214 -10.03064 -10.00029 -9.99513 -9.98771 -9.97879 -9.97294 -9.96011 -9.95005 -9.91369 -1.01178 -0.99144 -0.97145 -0.95006 -0.91732 -0.87093 -0.86315 -0.78788 -0.76920 -0.73273 -0.67177 -0.66710 -0.63666 -0.63240 -0.59251 -0.57189 -0.53921 -0.52501 -0.51903 -0.49511 -0.47838 -0.47028 -0.45288 -0.44537 -0.43602 -0.42087 -0.41223 -0.40355 -0.39619 -0.39084 -0.38547 -0.38088 -0.37412 -0.36312 -0.36037 -0.35440 -0.34139 -0.33030 -0.32310 -0.31576 -0.31150 -0.30023 -0.26839 -0.26137 -0.25452 -0.24040 -0.22973 -0.22687 -0.09475 -0.05612 -0.04220 -0.04002 -0.00019 0.02306 0.03177 0.03680 0.04638 0.05642 0.06344 0.07654 0.08070 0.08581 0.09061 0.10022 0.10746 0.11188 0.11976 0.12679 0.13627 0.14622 0.14948 0.15743 0.15987 0.16197 0.17205 0.17736 0.18760 0.19987 0.20916 0.21129 0.21789 0.23325 0.24256 0.24794 0.24891 0.26170 0.27296 0.28031 0.29048 0.29774 0.30010 0.31648 0.32587 0.33093 0.33523 0.33589 0.33895 0.34511 0.35054 0.35825 0.36679 0.37463 0.38396 0.39843 0.40496 0.42738 0.43655 0.44667 0.45263 0.46817 0.47633 0.48250 0.49537 0.50121 0.51140 0.53315 0.54526 0.56448 0.58353 0.59241 0.60920 0.62555 0.65137 0.65922 0.66666 0.70324 0.71669 0.74947 0.76122 0.76911 0.77565 0.79243 0.79713 0.81154 0.81657 0.84910 0.86079 0.86565 0.89001 0.90291 0.90739 0.93155 0.93951 0.96544 0.97195 0.98479 1.00219 1.02451 1.03965 1.05363 1.06483 1.07436 1.09242 1.09823 1.11734 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85931 0.94479 0.93000 1.06501 1.13282 1.20321 0.27900 0.34365 0.40062 1.13236 0.85947 0.94870 0.90352 1.17374 1.17099 1.09175 0.37080 0.44287 0.33382 1.13252 0.85918 0.97397 0.85895 1.25243 1.05784 1.07002 0.40467 0.26507 0.37965 1.13254 0.85915 0.97630 0.85658 1.03274 1.28761 1.05023 0.21002 0.44472 0.38414 1.15916 0.83107 0.82497 0.69623 0.96498 0.99305 1.14222 0.09262 0.07765 0.38895 1.15920 0.83105 0.83201 0.73089 0.97022 1.01416 1.13146 0.10113 0.19947 0.43624 1.16047 0.82958 0.95729 0.75725 0.91920 0.94968 0.82968 0.18756 0.18361 0.21322 1.17428 0.81409 0.72676 0.60228 0.86991 0.86645 0.91347 0.02954 0.05576 0.11656 1.17448 0.81403 0.75243 0.56835 0.76605 0.88477 0.87105 0.00686 0.07751 0.09540 1.17428 0.81416 0.72728 0.65857 0.83702 0.94527 0.88873 0.06737 0.30529 0.11288 1.17450 0.81396 0.74970 0.56690 0.77516 0.88168 0.87368 0.09601 0.02112 0.14507 1.17440 0.81421 0.74432 0.60366 0.93995 0.83935 0.81215 0.22259 0.08300 0.08832 1.17437 0.81403 0.76250 0.46792 0.95975 0.84371 0.79122 0.05015 0.13474 0.22172 1.17463 0.81374 0.78555 0.32209 0.85344 0.86911 0.79148 0.17610 0.16486 0.22478 1.17444 0.81439 0.79301 0.12185 0.85281 0.85758 0.79719 0.13239 0.08572 0.15006 1.17432 0.81404 0.74964 0.41446 0.89802 0.89346 0.81652 -0.10823 -0.07354 0.18976 1.17454 0.81399 0.79122 0.25418 0.87538 0.85253 0.76356 0.07869 0.12925 0.16682 1.17418 0.81435 0.72376 0.73478 0.93189 0.86927 0.93397 0.19615 0.15235 0.23065 0.50789 0.19721 0.50610 0.22251 0.51310 0.22622 0.50858 0.20549 0.51319 0.20848 0.51466 0.31028 0.51316 0.25439 0.51362 0.22047 0.48040 0.15413 0.47933 0.15770 0.51004 0.27841 0.50487 0.24238 0.50514 0.24488 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.290826 -0.428023 -0.254302 -0.234016 -0.170911 -0.405827 0.012449 -0.169107 -0.010933 -0.530861 -0.097789 -0.321953 -0.220114 -0.175772 0.220558 0.231547 0.099848 -0.761354 0.294899 0.271392 0.260685 0.285929 0.278338 0.175057 0.232456 0.265915 0.365473 0.362969 0.211546 0.252749 0.249978 0.00000 -3.07374928e-01 -1.25726332e+00 -1.55481189e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7813 -3.1956 -3.9519 5.1420 -134.0566 -121.3826 -103.0295 7.5880 6.2612 3.0410 -14.5670 -1.8930 16.4601 7.5880 6.2612 3.0410 -45.2039 20.8952 -6.0858 63.0650 -47.8431 -11.2798 -1.1582 5.0163 -25.4767 -9.4327 -5917.6453 -1961.3072 -383.0449 334.6202 -54.3273 -48.8624 19.9420 -54.9624 -22.9812 -1141.1037 -821.5906 -351.4636 66.7681 21.2495 -13.1264 0 -891.0174307 7.351E-9 5.148E-5 -10.8302298,-1.4074331,12.2376629,5.6414935,4.6550558,2.2609273 C01 [X(C11H13N3O4)] -0.3073749 -1.2572633 -1.5548119 @ 0.000083981 0.000023523 0.000098237 0.000025579 -0.000034661 0.000067167 -0.000004983 -0.000060582 0.000009057 -0.000078361 0.000008882 0.000013095 -0.000039292 -0.000078164 0.000019130 -0.000135171 0.000022606 0.000040923 0.000038480 -0.000045577 0.000000260 0.000009636 -0.000054322 0.000035282 -0.000018474 0.000010873 -0.000095150 0.000010784 0.000008564 0.000122993 -0.000077571 -0.000025249 -0.000165391 -0.000025612 0.000071595 -0.000016225 -0.000121075 0.000116176 -0.000002748 -0.000055425 0.000074389 0.000011237 0.000075846 0.000134438 0.000007558 0.000040177 -0.000081476 -0.000010253 0.000151899 0.000003009 -0.000028469 0.000053786 0.000017927 0.000024900 0.000014612 0.000009352 0.000033313 0.000007091 0.000016804 -0.000000472 0.000007071 0.000012745 -0.000044053 0.000002913 -0.000002623 -0.000024513 0.000021965 -0.000025282 0.000016833 -0.000001669 -0.000005834 0.000002568 0.000000588 -0.000020985 -0.000021464 0.000024861 -0.000049142 -0.000011043 0.000030885 -0.000018949 0.000001832 0.000002468 -0.000019306 -0.000034182 -0.000014972 -0.000010635 -0.000011382 -0.000013630 -0.000002720 -0.000016130 -0.000016386 0.000004625 -0.000022911 238.1353999999999 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000072265 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29879.inp" -scrdir="/scratch/" chk=000072265-Freq.chk nprocshared=8 mem=31GB #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 000072265 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000189 0.000056 0.011595 0.003618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.874741e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.3832048638 206 484 206 66 66 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 31 31 31 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 0 238.1353999999999 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.796190 0.000000 3.941080 6.606779 0.000000 6.223507 7.603064 4.674126 0.000000 2.402147 4.649389 2.362624 4.117041 0.000000 4.606761 6.671004 2.341885 2.333818 2.359523 0.000000 4.255859 5.950102 5.738466 9.575630 5.505825 7.511467 0.000000 2.446224 3.862174 5.026791 7.741874 3.745021 6.050605 2.667006 0.000000 1.484253 4.120710 2.805196 5.586721 1.469973 3.710100 4.075443 2.436161 0.000000 2.411023 4.422288 3.875804 6.409815 2.540600 4.711602 3.563897 1.558612 1.545888 0.000000 1.492973 2.464279 5.149871 7.496895 3.616126 5.942469 3.565555 1.566220 2.436421 2.449261 0.000000 2.444778 1.456987 6.225780 7.670002 4.273500 6.526737 4.882465 2.590350 3.479664 3.324462 1.538490 0.000000 2.900602 4.299463 3.629696 3.632033 1.401120 2.718520 6.464412 4.275775 2.495266 3.175812 3.956727 4.092287 0.000000 3.303709 4.947356 5.264229 8.700103 4.609582 6.765111 1.192771 1.474245 3.171828 2.518527 2.522089 3.797271 5.431124 0.000000 3.529357 5.939857 1.260196 3.658733 1.422932 1.399980 6.134321 4.850349 2.473338 3.578909 4.825711 5.640318 2.467255 5.434414 0.000000 4.195228 5.315645 4.172379 2.435497 2.445441 2.437399 7.793665 5.633200 3.778013 4.459050 5.299632 5.295443 1.372794 6.781121 2.912198 0.000000 4.990781 6.529525 3.685121 1.263574 2.856045 1.426919 8.330784 6.490969 4.325840 5.178331 6.258628 6.509875 2.447283 7.444015 2.544255 1.474022 0.000000 5.204622 5.612596 5.679975 2.928897 3.843229 3.819593 8.931240 6.556965 5.031970 5.521586 6.124461 5.749234 2.539515 7.844682 4.419840 1.508000 2.554747 0.000000 2.127693 4.916375 2.251500 5.973590 2.068727 3.833592 3.765234 2.924073 1.103643 2.209829 3.040389 4.327703 3.360932 3.143512 2.447577 4.508148 4.754198 5.877356 0.000000 3.325534 4.066507 5.983792 8.331733 4.527739 6.820380 3.185147 1.106215 3.377566 2.209456 2.210603 2.631088 4.818914 2.098682 5.712003 6.124922 7.112453 6.865411 3.976109 0.000000 2.876818 4.349372 4.420415 6.072964 2.662011 4.722589 4.523891 2.193368 2.192881 1.103924 2.888807 3.249799 2.803683 3.420913 3.841942 3.986389 4.897428 4.840568 3.090766 2.402369 0.000000 3.350556 5.512001 3.771344 6.689284 3.038292 4.870226 3.453357 2.230289 2.202130 1.100470 3.410650 4.378668 3.858390 2.655692 3.720484 5.012401 5.506063 6.158473 2.440435 2.770567 1.790543 0.000000 2.097824 2.751633 5.643011 8.313877 4.419805 6.663920 3.365868 2.235549 3.168858 3.345133 1.103152 2.181251 4.882030 2.594837 5.488772 6.201749 7.080584 7.051055 3.476114 2.863842 3.936466 4.170576 0.000000 2.776821 2.132487 6.129353 7.111644 3.980081 6.155984 5.323796 2.740421 3.438027 3.056563 2.185001 1.114689 3.559647 4.155520 5.399893 4.687698 5.990361 5.022612 4.441774 2.600894 2.623869 4.095177 3.100228 0.000000 3.409937 2.054517 7.187063 8.740190 5.311313 7.596991 4.960338 2.952463 4.401383 4.010365 2.184051 1.103761 5.152081 3.968323 6.670599 6.345146 7.584791 6.716373 5.171900 2.666699 3.948125 4.972204 2.489111 1.801470 0.000000 2.624880 3.432446 4.468757 4.569893 2.108860 3.808306 6.242067 3.802542 2.625664 2.993751 3.360260 3.176388 1.093114 5.121725 3.414227 2.155019 3.459135 2.795798 3.668945 4.180599 2.451570 3.879077 4.346988 2.543009 4.203897 0.000000 5.466737 7.625225 2.533837 2.523298 3.280979 1.025441 8.110348 6.881972 4.521600 5.532656 6.823509 7.495523 3.743959 7.465968 2.059346 3.363258 2.094176 4.636982 4.451289 7.690654 5.620959 5.558363 7.483091 7.158832 8.561842 4.833433 0.000000 2.284644 0.993946 5.873311 6.809023 3.974438 5.857482 6.015347 3.962558 3.622371 4.244737 2.521112 1.998289 3.656120 5.025171 5.179256 4.625484 5.744777 5.039297 4.380120 4.389385 4.232970 5.322387 2.865959 2.495340 2.866338 2.953387 6.785063 0.000000 4.982213 4.922415 6.187472 4.013899 4.076211 4.608353 8.693531 6.175886 5.017783 5.331915 5.681312 5.065734 2.675931 7.553790 4.946659 2.171537 3.493031 1.103359 5.984354 6.350552 4.554001 6.086226 6.622034 4.281974 5.951841 2.474067 5.512548 4.498450 0.000000 5.720834 5.964342 6.139768 2.914262 4.475783 4.156703 9.666200 7.345503 5.696772 6.378304 6.736778 6.340199 3.261430 8.601815 4.903874 2.160845 2.839172 1.104974 6.470012 7.717442 5.786226 7.053849 7.572636 5.732878 7.320615 3.556382 4.860219 5.313713 1.794067 0.000000 6.075882 6.567877 6.158318 2.904374 4.486618 4.170083 9.550123 7.185330 5.717456 6.037430 6.939165 6.569796 3.270027 8.469027 4.921653 2.161826 2.840674 1.104912 6.540926 7.418854 5.268417 6.541190 7.920247 5.737292 7.493186 3.580546 4.874625 6.054293 1.795802 1.767856 0.000000 C11H13N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:18,10,14,13,12,16,8,11,9,17,15,7,6,5,2,4,3,1/CRV:3.2,4.3,6.3,10.3,11.3,12.1,16.1,17.1/rA:31OOO1O1NNN1CCCCCC3C2C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s8s9;s1s8;s2s11;s5;s7s8;s3s5s6;s13;s4s6s16;s16;s9;s8;s10;s10;s11;s12;s12;s13;s6;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6790877 0.2571366 0.2030341 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= 9045 NPrTT= 46777 LenC2= 8120 LenP2D= 26800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.40D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -890.616542145591 -890.082145253234 0.534396892358 -890.695309801093 -0.613164547859 -891.000800227469 -0.305490426376 -890.999739041203 0.001061186266 -891.015636533473 -0.015897492270 -891.017168964790 -0.001532431317 -891.017310655827 -0.000141691037 -891.017344657361 -0.000034001534 -891.017350344617 -0.000005687256 -891.017395266970 -0.000044922353 -891.017394369448 0.000000897521 -891.017395660022 -0.000001290574 -891.017395645994 0.000000014029 -891.017395704025 -0.000000058031 -891.017395709380 -0.000000005355 -891.017395709705 -0.000000000326 -891.017395709692 0.000000000013 -891.017395709720 -0.000000000027 -891.017395710 19 8.869341520100e+02 -4.723428303652e+03 1.624093551069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 4160749568 MDV= 3933297244 LenX= 3933297244 LenY= 3933254367 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 3.89D+02 1.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 2.34D+02 2.37D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 6.43D-01 8.95D-02. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 6.19D-04 2.79D-03. 72 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 1.05D-07 4.56D-05. 11 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 5.72D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 1.24D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.095 18.116 153.443 1.932 10.274 93.972 367.799 55.621 282.980 12.242 31.593 160.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.900S Wed Jun 7 22:49:05 2017 -18.81193 -18.78064 -18.76983 -18.76138 -14.09279 -14.07000 -14.04064 -10.06743 -10.03214 -10.03063 -10.00028 -9.99513 -9.98772 -9.97879 -9.97294 -9.96011 -9.95005 -9.91369 -1.01178 -0.99144 -0.97145 -0.95005 -0.91732 -0.87093 -0.86315 -0.78787 -0.76920 -0.73273 -0.67177 -0.66710 -0.63666 -0.63239 -0.59251 -0.57188 -0.53921 -0.52501 -0.51902 -0.49511 -0.47838 -0.47028 -0.45288 -0.44537 -0.43602 -0.42087 -0.41223 -0.40355 -0.39619 -0.39084 -0.38547 -0.38088 -0.37412 -0.36312 -0.36037 -0.35440 -0.34138 -0.33030 -0.32310 -0.31576 -0.31150 -0.30023 -0.26838 -0.26137 -0.25452 -0.24039 -0.22973 -0.22687 -0.09474 -0.05612 -0.04220 -0.04001 -0.00019 0.02307 0.03177 0.03681 0.04639 0.05643 0.06344 0.07655 0.08070 0.08582 0.09061 0.10023 0.10746 0.11189 0.11976 0.12679 0.13627 0.14622 0.14949 0.15744 0.15988 0.16197 0.17206 0.17736 0.18760 0.19988 0.20916 0.21130 0.21790 0.23326 0.24257 0.24795 0.24891 0.26173 0.27295 0.28031 0.29049 0.29775 0.30011 0.31649 0.32588 0.33094 0.33527 0.33590 0.33896 0.34511 0.35054 0.35827 0.36680 0.37463 0.38396 0.39840 0.40496 0.42738 0.43655 0.44668 0.45264 0.46818 0.47634 0.48251 0.49536 0.50120 0.51140 0.53315 0.54527 0.56449 0.58353 0.59240 0.60921 0.62555 0.65138 0.65922 0.66665 0.70324 0.71669 0.74947 0.76124 0.76911 0.77565 0.79244 0.79713 0.81153 0.81658 0.84911 0.86079 0.86565 0.89001 0.90291 0.90740 0.93155 0.93951 0.96545 0.97195 0.98481 1.00218 1.02450 1.03966 1.05363 1.06483 1.07437 1.09242 1.09823 1.11734 1.15609 1.17426 1.19745 1.23044 1.25368 1.25948 1.30973 1.32190 1.36379 1.40310 1.49055 1.64146 1.65966 1.69144 1.75806 22.28823 22.37193 22.39113 22.48209 22.49311 22.52419 22.58290 22.59371 22.60242 22.61484 22.71247 31.43940 31.45188 31.46256 41.46678 41.52053 41.52478 41.54318 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 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.290915 -0.428018 -0.254306 -0.234028 -0.170915 -0.405795 0.012439 -0.169156 -0.010779 -0.530906 -0.097631 -0.322015 -0.220116 -0.175761 0.220514 0.231594 0.099838 -0.761350 0.294862 0.271384 0.260686 0.285930 0.278322 0.175066 0.232461 0.265905 0.365474 0.362969 0.211535 0.252742 0.249974 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 O O O O N N N C C C C C C C C C C C -0.290915 -0.065050 -0.254306 -0.234028 -0.170915 -0.040320 0.012439 0.102228 0.284083 0.015709 0.180691 0.085511 0.045789 -0.175761 0.220514 0.231594 0.099838 -0.047100 0.00000 -3.89181520e-01 1.27323277e+00 1.52316889e+00 2.00094648e+02 1.81164139e+01 1.53442964e+02 1.93230886e+00 1.02740143e+01 9.39724318e+01 -0.0002 0.0001 0.0002 0.9219 4.1732 7.7385 17.7064 29.3872 48.2185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6882 29.2535 48.1921 60.8811 101.8021 103.6937 127.6972 141.4847 153.8936 173.8372 191.5412 259.2008 262.6721 275.5057 287.4356 357.1909 370.8145 380.4562 410.2594 447.5781 459.9564 469.6883 497.3293 535.4926 572.5829 599.6629 636.7969 697.4447 705.7578 717.6935 730.7505 754.0986 782.5260 810.1945 832.2066 859.1987 879.2935 910.9817 950.6528 972.2845 997.0946 1000.0095 1017.2757 1050.5064 1057.6575 1071.8474 1085.1203 1125.2962 1141.3040 1170.1586 1181.5755 1202.5217 1226.2283 1245.7676 1258.6765 1290.5837 1294.4022 1313.5659 1326.2807 1340.1728 1348.7663 1368.9224 1381.0075 1385.8101 1408.6219 1432.8883 1450.3346 1461.1144 1468.1603 1472.6141 1621.2009 1643.4421 1671.6347 2198.9293 2917.9818 2989.0398 3020.7058 3033.2668 3054.6977 3055.9727 3070.4702 3070.8038 3097.0698 3112.2508 3166.1478 3522.4741 3523.4506 6.8553 6.0115 7.0968 8.2012 4.2424 3.4236 1.1983 4.7542 4.4741 6.3565 3.8517 4.9267 5.0072 3.8568 3.8571 4.9896 3.9822 9.9989 4.8006 3.2148 6.2132 1.3114 3.2997 4.3269 4.2062 6.1457 4.1690 2.8245 4.8331 4.0584 5.6132 6.2449 2.0737 3.8207 3.0204 3.2821 1.3890 3.3303 2.3795 2.9190 3.8189 2.3868 1.8562 1.4745 2.5318 3.6462 2.3799 2.7388 4.6614 1.3794 1.2544 1.4155 4.4321 1.2081 2.2116 1.2387 1.4329 1.4151 1.3407 1.9171 1.3724 1.6872 2.0033 1.3735 1.2659 2.0184 1.0430 1.0900 1.0899 1.0842 6.2996 8.9840 6.2639 12.5481 1.0704 1.0363 1.0773 1.0712 1.0856 1.0869 1.0931 1.0975 1.1007 1.1030 1.0928 1.0770 1.0654 0.0013 0.0030 0.0097 0.0179 0.0259 0.0217 0.0115 0.0561 0.0624 0.1132 0.0833 0.1950 0.2035 0.1725 0.1878 0.3751 0.3226 0.8527 0.4761 0.3794 0.7745 0.1705 0.4809 0.7310 0.8125 1.3021 0.9961 0.8095 1.4184 1.2316 1.7660 2.0923 0.7482 1.4777 1.2325 1.4275 0.6327 1.6284 1.2670 1.6258 2.2370 1.4063 1.1317 0.9587 1.6686 2.4680 1.6510 2.0434 3.5774 1.1129 1.0318 1.2060 3.9264 1.1047 2.0643 1.2156 1.4145 1.4386 1.3895 2.0287 1.4710 1.8629 2.2511 1.5542 1.4800 2.4417 1.2927 1.3710 1.3841 1.3852 9.7552 14.2965 10.3128 35.7480 5.3697 5.4552 5.7918 5.8067 5.9682 5.9805 6.0719 6.0974 6.2204 6.2948 6.4544 7.8730 7.7931 0.9366 1.2272 3.5045 1.8535 3.3864 0.6669 1.8689 2.3749 4.1922 8.7578 2.2282 2.8765 10.7078 1.7478 2.8816 1.8884 7.3340 14.3356 0.6434 23.2144 7.5406 114.8204 1.7757 17.4020 9.2757 7.4254 5.6472 8.3900 5.3792 6.2716 6.7778 9.9929 105.7428 28.9793 13.1482 7.3249 14.3450 82.2590 13.6779 61.7257 136.4208 21.2288 10.6685 6.2724 78.1942 8.5862 5.0121 53.7327 15.8199 6.3676 35.9505 38.9050 9.9490 9.0464 158.3050 7.6862 28.3833 64.1361 24.8149 69.0810 5.8798 36.7075 42.3951 22.2323 16.4817 63.7273 12.1606 6.2389 16.3645 4.7930 208.2798 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