Gaussian 09 GINC-KIMIK2030 CBGUSER 000067864 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 161.05820959999994 0 1 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24693.inp" -scrdir="/scratch/" chk=000067864.chk nprocshared=4 mem=7GB #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 000067864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 6 7 7 7 7 9 10 10 10 11 11 11 8 9 8 9 12 13 8 10 14 15 11 16 17 18 1.3566 1.3568 1.3567 1.2298 1.2297 1.5167 1.514 1.0952 1.0952 1.5203 1.5179 1.0949 1.0951 1.5027 1.095 1.0944 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 12 8 8 8 10 10 14 4 4 6 5 5 6 7 7 7 16 16 17 1 1 1 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 12 13 12 13 13 10 14 15 14 15 15 6 7 7 6 11 11 16 17 18 17 18 18 2 3 9 3 9 9 116.5432 107.643 107.4579 107.735 107.6647 109.6938 112.7571 108.1344 108.1895 109.5371 109.4413 108.6916 122.3952 122.0574 115.5162 122.9711 120.7997 116.1933 111.0532 110.3878 111.0457 108.2045 107.826 108.2104 106.8811 106.9935 111.7445 106.8496 112.1875 111.848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 13 13 8 8 12 12 13 13 10 10 14 14 15 15 8 8 8 14 14 14 15 15 15 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 7 4 7 4 7 5 11 5 11 5 11 4 6 4 6 4 6 16 17 18 16 17 18 16 17 18 1 2 3 1 2 3 -1.2221 -179.2287 -122.2987 59.6947 119.6199 -58.3867 -3.7033 178.4636 117.3245 -60.5086 -124.4355 57.7314 0.8242 178.8382 122.0887 -59.8973 -120.3578 57.6562 -60.0782 179.9092 59.8942 179.4579 59.4454 -60.5697 60.3889 -59.6236 -179.6387 -177.8847 -57.865 62.1869 -0.0011 120.0186 -119.9295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 2966 LenP2D= 10484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.20D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00189 0.00436 0.00556 0.00571 0.02702 0.02994 0.04030 0.05247 0.05466 0.05657 0.05684 0.06231 0.09599 0.09881 0.10279 0.11587 0.13170 0.13728 0.15947 0.16005 0.16033 0.20239 0.21891 0.22357 0.23434 0.24683 0.25264 0.25720 0.26213 0.27818 0.29618 0.30711 0.32051 0.32751 0.34005 0.34175 0.34239 0.34263 0.34314 0.34618 0.35272 0.35559 0.44040 0.50642 0.54674 0.90173 0.90332 RFO step: Lambda=-5.43953980D-07. 1 2 3 0.00219461 0.00000324 0.00000000 0.00000309 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.68166 2.63164 2.67201 2.36290 2.36171 2.96669 2.86356 2.08987 2.07923 2.87522 2.90667 2.09463 2.10058 2.94942 2.08439 2.08571 2.08529 1.95064 1.87529 1.88985 1.87447 1.95197 1.92018 1.98488 1.89416 1.86355 1.95407 1.93267 1.82554 2.08661 2.16883 2.02744 2.18637 2.09116 2.00542 1.93856 1.92522 1.93720 1.89653 1.87365 1.89103 1.88121 1.86687 1.92228 1.88480 1.97431 1.93045 -1.93081 1.23604 2.30024 -0.81610 0.22683 -2.88951 -1.20455 1.91343 0.84808 -2.31712 2.95647 -0.20874 0.15962 -3.00856 2.34680 -0.82137 -1.97730 1.13770 -0.99989 -3.10382 1.08322 3.12840 1.02447 -1.07168 1.09847 -1.00546 -3.10160 -2.10267 0.00368 2.12055 1.06114 -3.11569 -0.99882 -0.00024 0.00014 0.00028 -0.00022 -0.00007 0.00010 -0.00012 -0.00002 0.00004 0.00008 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00006 0.00000 0.00011 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00008 0.00008 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00009 0.00001 -0.00007 -0.00001 0.00003 0.00007 -0.00007 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00008 0.00010 0.00033 -0.00003 -0.00011 -0.00036 0.00003 0.00020 -0.00002 0.00012 0.00005 -0.00011 0.00012 -0.00005 0.00008 0.00005 0.00004 0.00069 0.00001 -0.00021 0.00059 -0.00070 -0.00037 0.00009 0.00014 -0.00002 -0.00006 0.00006 -0.00024 -0.00035 -0.00007 0.00040 -0.00007 -0.00011 0.00018 -0.00007 0.00011 0.00004 0.00005 -0.00003 -0.00011 -0.00006 -0.00011 0.00033 -0.00017 0.00017 -0.00018 -0.00322 -0.00215 -0.00432 -0.00325 -0.00378 -0.00271 0.00060 0.00059 0.00135 0.00135 0.00086 0.00085 0.00256 0.00143 0.00265 0.00153 0.00243 0.00131 0.00292 0.00283 0.00286 0.00272 0.00262 0.00266 0.00301 0.00291 0.00295 -0.00204 -0.00177 -0.00201 -0.00204 -0.00176 -0.00200 -0.00063 0.00019 0.00063 -0.00019 0.00005 0.00039 -0.00029 -0.00015 0.00010 0.00005 -0.00008 -0.00001 -0.00001 -0.00023 -0.00002 -0.00002 0.00001 -0.00016 -0.00028 -0.00009 0.00024 0.00030 -0.00002 -0.00004 0.00016 -0.00034 0.00019 -0.00017 0.00020 0.00018 0.00013 -0.00032 0.00000 -0.00013 0.00012 0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00007 0.00018 0.00003 0.00048 -0.00002 -0.00028 -0.00037 0.00035 0.00105 0.00033 0.00102 0.00056 0.00125 0.00092 0.00021 0.00064 -0.00007 0.00094 0.00023 0.00037 -0.00036 0.00071 -0.00002 0.00086 0.00013 0.00162 0.00162 0.00169 0.00128 0.00129 0.00135 0.00103 0.00103 0.00110 -0.00192 -0.00154 -0.00203 -0.00125 -0.00087 -0.00136 -0.00055 0.00028 0.00096 -0.00022 -0.00006 0.00003 -0.00026 0.00005 0.00008 0.00016 -0.00003 -0.00012 0.00011 -0.00028 0.00006 0.00003 0.00006 0.00054 -0.00028 -0.00029 0.00082 -0.00040 -0.00039 0.00005 0.00030 -0.00035 0.00013 -0.00011 -0.00003 -0.00018 0.00006 0.00007 -0.00008 -0.00024 0.00031 -0.00003 0.00015 0.00004 0.00001 0.00001 -0.00018 0.00013 -0.00008 0.00081 -0.00019 -0.00012 -0.00055 -0.00286 -0.00110 -0.00400 -0.00224 -0.00322 -0.00146 0.00152 0.00080 0.00199 0.00128 0.00180 0.00109 0.00293 0.00107 0.00337 0.00151 0.00329 0.00143 0.00454 0.00445 0.00455 0.00400 0.00391 0.00401 0.00404 0.00394 0.00405 -0.00397 -0.00330 -0.00403 -0.00329 -0.00263 -0.00336 2.68111 2.63192 2.67297 2.36268 2.36165 2.96672 2.86330 2.08992 2.07932 2.87539 2.90664 2.09451 2.10069 2.94915 2.08445 2.08574 2.08535 1.95117 1.87501 1.88956 1.87530 1.95157 1.91979 1.98493 1.89445 1.86320 1.95420 1.93256 1.82551 2.08643 2.16889 2.02752 2.18629 2.09092 2.00572 1.93853 1.92536 1.93724 1.89654 1.87366 1.89085 1.88133 1.86679 1.92310 1.88461 1.97419 1.92989 -1.93367 1.23494 2.29624 -0.81833 0.22361 -2.89096 -1.20302 1.91424 0.85007 -2.31585 2.95827 -0.20765 0.16255 -3.00749 2.35017 -0.81987 -1.97401 1.13914 -0.99535 -3.09937 1.08777 3.13240 1.02838 -1.06766 1.10251 -1.00152 -3.09756 -2.10663 0.00038 2.11651 1.05785 -3.11832 -1.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000062 0.009587 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.723000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 6 6 6 7 7 7 7 9 10 10 10 11 11 11 8 9 8 9 12 13 8 10 14 15 11 16 17 18 1.4191 1.3926 1.414 1.2504 1.2498 1.5699 1.5153 1.1059 1.1003 1.5215 1.5381 1.1084 1.1116 1.5608 1.103 1.1037 1.1035 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 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 8 8 8 9 9 12 8 8 8 10 10 14 4 4 6 5 5 6 7 7 7 16 16 17 1 1 1 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 12 13 12 13 13 10 14 15 14 15 15 6 7 7 6 11 11 16 17 18 17 18 18 2 3 9 3 9 9 111.7633 107.446 108.2805 107.3995 111.8397 110.0185 113.7251 108.5273 106.7735 111.96 110.734 104.596 119.5538 124.2649 116.164 125.2698 119.8146 114.9019 111.0715 110.3068 110.9934 108.6629 107.3523 108.3483 107.7854 106.9638 110.1387 107.9913 113.1196 110.6064 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 12 12 13 13 8 8 12 12 13 13 10 10 14 14 15 15 8 8 8 14 14 14 15 15 15 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 4 7 4 7 4 7 5 11 5 11 5 11 4 6 4 6 4 6 16 17 18 16 17 18 16 17 18 1 2 3 1 2 -110.6271 70.82 131.794 -46.759 12.9965 -165.5565 -69.0154 109.6317 48.5915 -132.7614 169.3932 -11.9598 9.1454 -172.3778 134.4619 -47.0612 -113.2912 65.1856 -57.2892 -177.8356 62.064 179.2441 58.6977 -61.4027 62.9379 -57.6085 -177.7089 -120.4741 0.211 121.4985 60.799 -178.5159 -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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.179472 0.000000 2.180974 2.179117 0.000000 4.942408 5.095572 5.051841 0.000000 3.508049 2.876984 2.900916 2.621539 0.000000 2.675396 3.511732 3.506967 2.410705 2.414710 0.000000 5.058781 6.013262 5.988070 2.410065 4.392052 2.568717 0.000000 4.191384 4.784027 4.761533 1.229800 2.880456 1.516720 1.520294 0.000000 2.368314 2.374650 2.369846 2.869732 1.229698 1.514016 3.942755 2.577795 0.000000 6.509139 7.270995 7.229156 2.783320 5.271958 3.909764 1.517939 2.529980 5.107437 0.000000 1.356571 1.356783 1.356680 4.365284 2.379650 2.561044 5.129402 3.933034 1.502727 6.434697 0.000000 2.604669 3.458914 3.986511 3.100555 3.078141 1.095191 2.791826 2.122920 2.121763 4.197213 2.797543 0.000000 2.564280 3.964614 3.441525 3.084323 3.114327 1.095211 2.778864 2.120523 2.120862 4.175595 2.775446 1.790909 0.000000 5.031139 5.992485 6.290027 3.104933 4.797390 2.801781 1.094915 2.132213 4.222927 2.148159 5.261119 2.578327 3.127216 0.000000 4.983076 6.272446 5.937237 3.096653 4.808294 2.785652 1.095066 2.133037 4.204688 2.147052 5.225363 3.118753 2.546723 1.779469 0.000000 6.822437 7.553520 7.245903 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-0.03274 0.11340 0.00424 0.02123 -0.00035 -0.00045 0.01591 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00012 -0.00003 -0.00014 -0.00017 -0.00035 0.00010 -0.00004 0.00000 0.00042 0.00211 0.01084 0.04904 0.03946 -0.06929 0.08145 -0.02353 -0.01154 -0.06390 0.01362 -0.02737 -0.03269 -0.06664 0.05773 0.01397 -0.00484 -0.03992 -0.01035 0.03756 0.05799 0.00133 -0.05154 0.01353 0.10350 0.14380 -0.17805 0.00211 -0.00075 0.00504 -0.00899 -0.00869 0.01336 -0.02211 -0.01966 -0.01069 -0.01297 0.03810 -0.01432 -0.09927 0.04434 0.02087 0.04797 0.09752 0.06153 0.03291 -0.02475 0.01088 -0.01611 0.03553 0.08279 0.01946 0.02099 0.02421 -0.02500 0.00948 -0.01409 0.00035 0.00667 0.00230 -0.01779 -0.01994 0.08350 -0.05209 0.09137 0.04877 0.09592 -0.08875 0.00808 -0.05056 -0.02244 0.03892 0.03788 -0.04064 0.03731 -0.08451 0.08174 -0.01715 0.17205 -0.16803 0.01005 0.01962 0.12093 -0.19076 -0.65402 -0.17083 0.76323 0.61407 -0.43535 0.36858 0.18370 -0.38255 0.09012 0.46665 0.00379 0.00827 -0.00570 0.00402 0.02745 0.01126 0.00683 0.00049 0.01705 0.00343 -0.00514 -0.00080 -0.00106 0.00031 0.00037 -0.00134 -0.00002 -0.00007 0.00000 -0.00003 -0.00020 0.00044 0.00053 0.00022 0.00050 -0.00014 0.00368 -0.00031 0.00064 0.00006 -0.00043 0.00217 -0.00542 0.00375 0.00243 -0.01775 0.01651 -0.00582 -0.00521 -0.02513 -0.00273 -0.01714 -0.00671 -0.03398 0.02641 0.00753 -0.00664 -0.01511 -0.00811 0.02657 0.04789 0.00103 -0.02293 0.00563 0.06360 0.11557 -0.13235 0.00529 0.00801 0.01076 -0.06698 0.06565 -0.18189 -0.55899 -0.39991 -0.21598 -0.21490 0.24641 0.12882 -1.07836 0.78295 -0.39096 0.54596 1.07850 1.42568 0.27059 -0.02959 0.24803 -0.12372 0.15973 0.21504 -0.02584 -0.16430 0.04499 -0.25231 -0.42729 0.22212 -0.03359 -0.34814 0.52399 -0.68112 -0.19714 0.45443 -0.37309 0.10034 0.28878 0.10044 -0.50306 -0.02141 -0.04862 0.22257 -0.00709 0.03979 0.28635 -0.09799 0.23805 -0.03483 0.04568 -1.34946 0.59051 -0.15210 0.01743 0.08035 0.41405 1.13413 0.33680 -1.15692 -1.05503 0.91169 -0.85234 0.26166 0.56320 -0.31360 0.01268 0.18420 0.13241 0.03710 0.01219 -0.06034 -0.04460 -0.02541 -0.00518 -0.11442 -0.00469 0.10745 0.00502 0.01278 -0.00433 -0.00092 0.00427 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13097 0.86127 1.02906 0.89928 1.42113 1.11153 1.40704 0.48578 0.29017 0.49660 1.13099 0.86125 1.03150 0.90140 1.31262 1.39481 1.22428 0.42380 0.47690 0.36630 1.13099 0.86125 1.03135 0.90165 1.32402 1.39514 1.21280 0.43069 0.47741 0.35912 1.13253 0.85913 0.98101 0.85734 1.36157 1.09213 0.92309 0.41667 0.19132 0.33074 1.13260 0.85902 0.99036 0.85797 1.37210 1.08608 0.89546 0.40147 0.17982 0.30448 1.17413 0.81410 0.72619 0.66696 0.88110 0.92282 0.93718 0.08128 0.15109 0.23445 1.17421 0.81417 0.72842 0.61519 0.87584 0.90353 0.92592 0.06429 0.16669 0.20753 1.17462 0.81386 0.79161 0.34084 0.92477 0.87865 0.66288 0.01656 0.00855 0.15670 1.17452 0.81390 0.79675 0.32887 0.92077 0.88597 0.69868 0.07830 0.03543 0.16748 1.17419 0.81437 0.72562 0.67577 0.86717 0.92211 0.94066 0.14111 0.17394 0.24025 1.17466 0.81375 0.82582 0.24416 0.90901 0.74379 0.72028 0.09773 0.08637 0.07165 0.50380 0.21951 0.50431 0.22107 0.51276 0.25528 0.51268 0.25500 0.51182 0.25331 0.51426 0.26807 0.51185 0.25309 -2.3006 -4.4198 -0.0940 4.9836 -65.5871 -69.4633 -60.3038 5.6676 0.1795 -0.0031 -0.4690 -4.3453 4.8143 5.6676 0.1795 -0.0031 11.3421 -0.0840 -0.2381 12.7665 -8.8687 -0.3879 6.9620 1.6106 0.1630 0.3343 -2263.9318 -372.4993 -139.5048 8.0049 1.7903 -10.2799 -0.4715 0.0718 0.1068 -451.0429 -405.4368 -76.4284 -0.6988 0.6881 -8.6197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.271649 0.000000 2.276829 2.270474 0.000000 4.773659 5.276079 3.580745 0.000000 3.398378 2.736017 3.407105 4.217641 0.000000 3.016540 3.819354 2.990381 2.442240 2.458703 0.000000 5.457519 5.451740 4.696874 2.453715 3.268665 2.624128 0.000000 4.350839 4.738643 3.534376 1.250393 3.169933 1.569903 1.521503 0.000000 2.444357 2.466217 2.447184 3.434589 1.249765 1.515333 3.230703 2.554390 0.000000 6.729749 6.535717 5.571565 2.875394 4.555195 3.990640 1.538146 2.562048 4.555196 0.000000 1.419073 1.392604 1.413968 4.103588 2.436711 2.593057 4.581150 3.620029 1.560768 5.739324 0.000000 3.572019 4.492887 4.017877 3.188605 2.706175 1.105912 2.760609 2.174551 2.126388 4.248008 3.378246 0.000000 2.649671 3.998385 2.776414 2.543608 3.337023 1.100284 3.522306 2.181478 2.178845 4.740763 2.623769 1.807416 0.000000 5.247181 4.881070 4.574849 3.215346 2.487270 2.767032 1.108429 2.148339 2.833844 2.206729 4.244824 2.887495 3.810533 0.000000 5.827808 6.082202 5.443099 3.090938 3.699058 2.878059 1.111578 2.127614 3.696323 2.193654 5.155381 2.580751 3.755315 1.756475 0.000000 7.151593 7.228971 5.989622 2.768809 5.371921 4.333203 2.191457 2.817218 5.174907 1.103010 6.289048 4.572432 4.897766 3.122656 2.566560 0.000000 7.549773 7.212942 6.492600 3.960568 5.014339 4.798784 2.182295 3.508728 5.246534 1.103710 6.531062 4.888303 5.648392 2.545191 2.521346 1.792748 0.000000 6.706968 6.260391 5.230936 2.933811 4.623406 4.280200 2.190834 2.852612 4.610273 1.103490 5.581878 4.770263 4.966014 2.572427 3.114076 1.777737 1.789597 0.000000 1.9910742 0.5823891 0.5345722 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3014 LenP2D= 10637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -681.716586119733 -681.703862500986 0.012723618746 -681.800015251675 -0.096152750689 -679.536850262045 2.263164989630 -681.923008816009 -2.386158553964 -681.957684554456 -0.034675738447 -681.977329527289 -0.019644972833 -682.027747418876 -0.050417891587 -682.036136380182 -0.008388961305 -682.036375144082 -0.000238763901 -682.036383263539 -0.000008119456 -682.036384796735 -0.000001533196 -682.036320284037 0.000064512698 -682.036320221416 0.000000062621 -682.036320357667 -0.000000136250 -682.036320395860 -0.000000038193 -682.036320401269 -0.000000005410 -682.036320402588 -0.000000001318 -682.036320402632 -0.000000000045 -682.036320402640 -0.000000000007 -682.036320403 20 6.799624226243e+02 -2.898539426204e+03 8.913340152029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05114632e-01 -1.73889081e+00 -3.70012249e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.003356180 -0.051231269 -0.000246348 0.020227363 0.014672677 -0.037826899 0.019839573 0.014123450 0.039333729 -0.012819432 0.033382958 0.000689922 0.013908169 0.026970934 0.000314931 0.005548412 0.000598018 0.001114971 0.001090122 0.003901721 -0.001255902 -0.001013317 -0.014388274 0.002971815 -0.036697712 0.001400626 -0.004810635 -0.005650905 0.002440801 0.000057692 -0.003166559 0.006873633 0.001111536 0.002109212 -0.011807093 -0.002489526 0.001502000 -0.012310516 0.001528247 0.002368671 -0.009236611 -0.004806272 0.002942111 -0.009122991 0.004068605 -0.000812973 0.003994060 0.003454151 -0.005017218 -0.004446008 -0.000051408 -0.001001336 0.004183886 -0.003158607 0.051231269 0.014528271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -682.062040120602 -682.062102029001 -0.000061908399 -682.062102287565 -0.000000258564 -682.062161826755 -0.000059539190 -682.062158558745 0.000003268010 -682.062162145305 -0.000003586560 -682.062162230091 -0.000000084787 -682.062162245891 -0.000000015800 -682.062162248361 -0.000000002470 -682.062162248516 -0.000000000155 -682.062162248524 -0.000000000008 -682.062162248531 -0.000000000008 -682.062162249 12 6.791081133460e+02 -2.893864193201e+03 8.895054600843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O 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 -24.329919 -24.329057 -24.328985 -18.823167 -18.794555 -10.174388 -10.056555 -10.028863 -9.955680 -9.931364 -9.901241 -1.216160 -1.140927 -1.136674 -1.021068 -0.992005 -0.761872 -0.726199 -0.686496 -0.610928 -0.580549 -0.542470 -0.541654 -0.509764 -0.490649 -0.461470 -0.440268 -0.425284 -0.418328 -0.412647 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3.874882 2.679592 2.664331 1.685621 1.595289 2.172683 1.742701 2.113155 2.673798 2.714944 1.867802 1.498783 1.245289 1.803807 1.667777 1.915601 3.030118 2.806225 2.211851 2.743563 3.121101 2.841073 2.246517 3.512344 1.738287 1.433274 1.262088 1.206101 2.509507 2.337078 2.309053 2.147403 3.621919 3.730976 3.166383 1.440583 1.205612 1.686816 1.559228 1.435271 1.260720 1.656242 0.913319 1.590803 1.151075 1.334356 1.305808 1.594126 1.481331 1.344967 1.939708 1.470401 1.691657 1.802014 1.818362 2.101593 1.732013 2.082903 1.585373 1.747734 2.482825 2.221356 2.514870 2.179020 2.435917 3.222035 1.751882 2.295519 2.810753 2.564552 2.613845 2.763635 2.820540 3.227594 2.807787 2.949907 2.875136 2.856229 2.977420 3.059458 3.098748 3.118861 3.369913 2.996137 3.028924 2.879365 3.006663 2.805675 2.747778 3.156493 3.351909 2.929847 2.861985 2.786276 2.702776 5.072108 5.149358 6.287669 6.379009 6.460204 57.408002 57.398900 57.400399 57.397425 57.392004 57.379848 105.846097 105.844497 135.442207 135.436842 135.433400 6.791081133460D+02 PT1619.200S Thu Jun 1 18:16:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C H H H H H H H -0.132825 -0.123835 -0.124411 -0.145536 -0.079348 -0.589322 -0.475783 0.230945 0.099333 -0.675191 0.312767 0.276690 0.274618 0.231957 0.232324 0.234876 0.217672 0.235068 0.00000 -10.17439 -10.05655 -10.02886 -9.95568 -9.93136 -9.90124 -1.21616 -1.14093 -1.13667 -1.02107 -0.99200 -0.76187 -0.72620 -0.68650 -0.61093 -0.58055 -0.54247 -0.54165 -0.50976 -0.49065 -0.46147 -0.44027 -0.42528 -0.41833 -0.41265 -0.41040 -0.40006 -0.38649 -0.38500 -0.37674 -0.37026 -0.36787 -0.35474 -0.34444 -0.33729 -0.32139 -0.26601 -0.23672 -0.14238 -0.09317 0.01614 0.02540 0.04923 0.06423 0.07489 0.09767 0.11514 0.12243 0.12446 0.13800 0.15765 0.16834 0.17364 0.18048 0.18503 0.20143 0.21393 0.24778 0.24935 0.26548 0.27272 0.29413 0.31759 0.32327 0.34633 0.35993 0.36731 0.37130 0.40184 0.41998 0.44624 0.46405 0.47957 0.49167 0.53329 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13105 0.86122 1.03240 0.91223 1.27379 1.25618 1.37386 0.42088 0.41786 0.48058 1.13104 0.86120 1.03500 0.90497 1.33658 1.29594 1.27619 0.44650 0.42735 0.41337 1.13105 0.86122 1.03322 0.91219 1.39660 1.30549 1.20129 0.49106 0.43860 0.37765 1.13258 0.85909 0.98396 0.86075 1.29250 0.98509 1.07871 0.41990 0.33114 0.22108 1.13260 0.85906 0.98607 0.86270 1.20428 1.08600 1.06007 0.38750 0.35860 0.20562 1.17422 0.81411 0.72746 0.71495 0.88178 0.89292 0.93326 0.12672 0.15623 0.18001 1.17424 0.81422 0.72692 0.63131 0.87319 0.91309 0.90088 0.07896 0.17468 0.17444 1.17474 0.81387 0.79849 0.36540 0.87324 0.68769 0.85811 0.01992 0.12974 0.03824 1.17463 0.81392 0.79922 0.34835 0.82750 0.77367 0.85801 0.09262 0.14193 0.03063 1.17422 0.81441 0.72451 0.68863 0.87289 0.90949 0.93024 0.15773 0.19330 0.20126 1.17492 0.81372 0.82431 0.32362 0.83249 0.72588 0.71913 0.08898 0.07893 0.07993 0.49981 0.23417 0.50403 0.20322 0.50378 0.21859 0.50418 0.26121 0.50824 0.25773 0.50972 0.27036 0.50866 0.26040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C H H H H H H H -0.160044 -0.128154 -0.148368 -0.164792 -0.142493 -0.601644 -0.461933 0.240563 0.139533 -0.666666 0.338094 0.266022 0.292749 0.277627 0.234604 0.234034 0.219926 0.230943 0.00000 -9.01159976e-01 -1.00124051e+00 -3.52727208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2905 -2.5449 -0.8965 3.5393 -62.2093 -58.9620 -73.2956 1.2187 4.9630 -0.3057 2.6130 5.8603 -8.4733 1.2187 4.9630 -0.3057 33.7408 24.0763 -6.9037 14.0695 6.3195 -12.5836 28.8805 8.6886 -1.8009 1.3096 -1794.0201 -251.5064 -450.0593 -62.1660 85.9880 -73.0968 11.3686 87.3728 6.6931 -347.5468 -388.7434 -110.6450 7.6038 20.5504 -30.0072 0 -682.0621622 3.665E-9 1.177E-4 1.9427113,4.357013,-6.2997243,0.906071,3.6898476,-0.2272995 C01 [X(C6H7F3O2)] -0.90116 -1.0012405 -0.3527272 @ -0.000139855 0.000188073 -0.000043007 0.000037556 0.000089045 -0.000103095 -0.000063744 0.000161407 0.000221296 0.000027186 -0.000158033 -0.000176129 0.000014305 0.000060507 0.000073448 0.000088296 -0.000041392 -0.000318876 -0.000029900 -0.000014512 -0.000071700 -0.000042046 0.000253477 0.000255178 -0.000041599 -0.000072373 0.000099475 0.000027831 -0.000022624 -0.000003150 0.000191323 -0.000446705 -0.000090148 -0.000048535 -0.000017736 0.000089713 0.000034832 0.000015449 0.000018245 -0.000008599 -0.000003758 0.000027369 -0.000013128 -0.000011821 -0.000007476 -0.000010693 -0.000004089 0.000024316 -0.000024032 0.000007192 0.000002925 0.000000802 0.000017892 0.000001615 161.05820959999994 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000067864 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 161.05820959999994 0 1 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19581.inp" -scrdir="/scratch/" chk=000067864-Freq.chk nprocshared=4 mem=3GB #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 000067864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000462 0.000119 0.058588 0.017828 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.151707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.1884129999 124 292 124 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.271649 0.000000 2.276830 2.270474 0.000000 4.773659 5.276080 3.580745 0.000000 3.398378 2.736017 3.407105 4.217641 0.000000 3.016540 3.819354 2.990381 2.442241 2.458703 0.000000 5.457518 5.451740 4.696874 2.453715 3.268665 2.624128 0.000000 4.350839 4.738643 3.534375 1.250394 3.169932 1.569904 1.521502 0.000000 2.444358 2.466217 2.447184 3.434590 1.249765 1.515333 3.230703 2.554390 0.000000 6.729749 6.535717 5.571564 2.875394 4.555194 3.990641 1.538146 2.562048 4.555196 0.000000 1.419073 1.392604 1.413968 4.103588 2.436712 2.593057 4.581151 3.620029 1.560769 5.739324 0.000000 3.572019 4.492887 4.017877 3.188606 2.706175 1.105912 2.760609 2.174552 2.126388 4.248008 3.378246 0.000000 2.649671 3.998385 2.776414 2.543608 3.337024 1.100283 3.522305 2.181478 2.178845 4.740763 2.623769 1.807417 0.000000 5.247181 4.881071 4.574848 3.215347 2.487270 2.767033 1.108429 2.148339 2.833843 2.206729 4.244825 2.887495 3.810533 0.000000 5.827808 6.082202 5.443099 3.090938 3.699058 2.878060 1.111578 2.127614 3.696323 2.193654 5.155381 2.580752 3.755315 1.756475 0.000000 7.151593 7.228972 5.989621 2.768809 5.371921 4.333203 2.191458 2.817219 5.174907 1.103011 6.289049 4.572433 4.897766 3.122657 2.566560 0.000000 7.549773 7.212942 6.492600 3.960569 5.014339 4.798784 2.182295 3.508728 5.246534 1.103710 6.531062 4.888303 5.648392 2.545191 2.521346 1.792749 0.000000 6.706968 6.260391 5.230935 2.933810 4.623406 4.280200 2.190834 2.852611 4.610272 1.103490 5.581878 4.770263 4.966013 2.572427 3.114076 1.777736 1.789597 0.000000 C6H7F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:10,7,6,8,9,11,1,2,3,4,5/E:(7,8,9)/CRV:4.3,5.3,10.1,11.1/rA:18FFFO1O1CCC3C3CCHHHHHHH/rB:;;;;;;s4s6s7;s5s6;s7;s1s2s3s9;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.9910737 0.5823891 0.5345722 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= 3240 NPrTT= 16905 LenC2= 3014 LenP2D= 10637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -681.744918704297 -681.737679256438 0.007239447859 -681.041344327647 0.696334928791 -681.656717458688 -0.615373131041 -682.014089692352 -0.357372233664 -682.037451606598 -0.023361914247 -682.059715770765 -0.022264164167 -682.061790030749 -0.002074259984 -682.061996366462 -0.000206335714 -682.062016394813 -0.000020028350 -682.062020746604 -0.000004351792 -682.062144787971 -0.000124041367 -682.062144303882 0.000000484089 -682.062144898075 -0.000000594193 -682.062144925250 -0.000000027175 -682.062144934042 -0.000000008792 -682.062144935226 -0.000000001184 -682.062144935314 -0.000000000087 -682.062144935316 -0.000000000003 -682.062144935326 -0.000000000010 -682.062144935 20 6.791081762036e+02 -2.893864150548e+03 8.895054164089e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31063417. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.11D-15 1.75D-09 XBig12= 1.39D+02 8.33D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.11D-15 1.75D-09 XBig12= 7.54D+01 1.65D+00. 54 vectors produced by pass 2 Test12= 6.11D-15 1.75D-09 XBig12= 2.97D-01 8.05D-02. 54 vectors produced by pass 3 Test12= 6.11D-15 1.75D-09 XBig12= 2.74D-04 2.60D-03. 38 vectors produced by pass 4 Test12= 6.11D-15 1.75D-09 XBig12= 3.56D-08 2.03D-05. 5 vectors produced by pass 5 Test12= 6.11D-15 1.75D-09 XBig12= 5.38D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 6.11D-15 1.75D-09 XBig12= 1.16D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.940 -5.952 75.239 -3.416 0.991 57.609 129.790 -28.966 178.584 -7.254 7.730 97.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.600S Thu Jun 1 18:18:25 2017 -24.32992 -24.32905 -24.32898 -18.82317 -18.79456 -10.17439 -10.05656 -10.02886 -9.95568 -9.93136 -9.90124 -1.21616 -1.14093 -1.13667 -1.02107 -0.99201 -0.76187 -0.72619 -0.68650 -0.61093 -0.58055 -0.54247 -0.54165 -0.50977 -0.49065 -0.46147 -0.44027 -0.42528 -0.41833 -0.41265 -0.41040 -0.40007 -0.38649 -0.38500 -0.37674 -0.37026 -0.36787 -0.35474 -0.34444 -0.33729 -0.32139 -0.26602 -0.23672 -0.14239 -0.09317 0.01614 0.02540 0.04923 0.06423 0.07489 0.09767 0.11514 0.12242 0.12446 0.13799 0.15765 0.16834 0.17364 0.18048 0.18502 0.20142 0.21392 0.24776 0.24934 0.26547 0.27272 0.29412 0.31760 0.32326 0.34633 0.35992 0.36727 0.37128 0.40182 0.41998 0.44624 0.46408 0.47955 0.49167 0.53329 0.57837 0.63563 0.66579 0.68342 0.70162 0.72591 0.75248 0.77808 0.79588 0.83666 0.84481 0.87807 0.89481 0.91159 0.92444 0.93796 0.97112 1.00317 1.04235 1.06619 1.07198 1.08178 1.11324 1.13816 1.14119 1.16442 1.25612 1.32439 1.58670 1.63556 1.76375 1.84365 2.13172 22.22926 22.37213 22.47180 22.54902 22.58873 22.63523 41.46544 41.49450 52.87652 52.91330 53.02209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C H H H H H H H -0.160045 -0.128150 -0.148369 -0.164800 -0.142432 -0.601651 -0.461961 0.240659 0.139355 -0.666605 0.338131 0.266029 0.292760 0.277631 0.234593 0.234006 0.219923 0.230925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F O O C C C C C C -0.160045 -0.128150 -0.148369 -0.164800 -0.142432 -0.042862 0.050263 0.240659 0.139355 0.018250 0.338131 0.00000 9.63261960e-01 4.14125228e-01 9.16297388e-01 8.89397273e+01 -5.95234818e+00 7.52393942e+01 -3.41609060e+00 9.91147197e-01 5.76092093e+01 -8.5482 0.0005 0.0011 0.0012 2.5027 6.8411 18.0370 30.0402 54.2990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3500 29.9552 54.2919 60.0426 143.1048 183.0823 187.5356 213.5499 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