Gaussian 09 GINC-KIMIK2030 CBGUSER 000291959 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.09269999999992 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,15,2,3,5,4,6,1/E:(8,9)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,14.1/rA:23OOOOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s1;s2s8;s8;s9;s10;s11s12;s3s5s7;s4s6s7;s7;s10;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19664.inp" -scrdir="/scratch/" chk=000291959.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 7 8 9 21 14 22 15 23 14 15 14 15 16 9 10 11 12 17 13 18 13 19 20 1.4424 1.4026 1.3554 1.0204 1.3653 1.0014 1.3728 0.9989 1.2058 1.1997 1.5266 1.531 1.1222 1.4123 1.3989 1.4094 1.3933 1.0899 1.391 1.0891 1.4062 1.0882 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 14 15 1 1 1 14 14 15 1 1 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 21 22 23 14 15 16 15 16 16 9 10 10 8 11 11 12 17 17 13 18 18 13 19 19 12 20 20 5 7 7 6 7 7 114.122 111.7469 113.0037 112.7822 106.2158 104.6128 112.4041 112.6351 110.1681 110.6478 117.0534 121.2299 121.4071 123.7134 117.0072 119.2773 118.7173 119.778 121.5021 119.0486 119.0117 121.9397 120.3307 119.9715 119.6966 121.2157 119.4425 119.3418 121.6949 109.7751 128.474 121.8781 107.2496 130.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 8 7 7 21 21 22 22 23 23 1 1 15 15 16 16 1 1 14 14 16 16 1 1 10 10 1 1 9 9 2 2 8 8 8 8 17 17 9 9 18 18 10 10 19 19 1 1 1 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 9 9 14 14 15 15 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 15 16 9 10 8 11 5 7 6 7 3 5 3 5 3 5 4 6 4 6 4 6 2 11 2 11 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 -109.026 131.6315 11.5227 109.3338 -76.9705 -3.072 177.4449 -3.389 179.116 -1.0832 178.7835 -170.8515 11.8711 -56.9019 125.8207 67.165 -110.1124 -105.9695 73.8808 139.1082 -41.0415 15.3065 -164.8432 -6.4348 173.0373 179.8814 -0.6465 -173.1713 6.247 0.2492 179.6676 -179.9109 0.0896 0.582 -179.4176 0.2038 179.8086 -179.2041 0.4007 -0.1414 179.8872 179.8582 -0.1132 -0.2593 179.7122 -179.8652 0.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5190 LenP2D= 17842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.31D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00482 0.01521 0.01874 0.01942 0.02037 0.02053 0.02066 0.02075 0.02097 0.02119 0.02131 0.02138 0.02145 0.02915 0.04137 0.04214 0.05903 0.06315 0.07244 0.08517 0.14840 0.15894 0.15989 0.16000 0.16038 0.16119 0.18633 0.19666 0.20611 0.20920 0.22002 0.22933 0.24478 0.24862 0.24939 0.25386 0.26420 0.26808 0.29380 0.31289 0.32203 0.34650 0.34845 0.34923 0.35029 0.36286 0.40331 0.41443 0.42395 0.43716 0.44594 0.45901 0.46219 0.46850 0.47488 0.47744 0.49122 0.51383 0.55179 0.65509 0.88847 1.03447 RFO step: Lambda=-1.21076667D-07. 1 2 0.00073939 0.00000031 0.00000037 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.76575 2.71346 2.61842 1.89743 2.60686 1.88108 2.63456 1.88164 2.36018 2.34961 2.90296 2.90383 2.08997 2.68962 2.66011 2.67728 2.66998 2.07093 2.66482 2.06763 2.67822 2.06838 2.07001 2.03439 1.95025 1.93956 1.91888 1.90089 1.85896 1.94619 1.94809 1.90454 1.90536 2.04102 2.11462 2.12484 2.14551 2.07302 2.06462 2.08374 2.07975 2.11946 2.09825 2.06179 2.12311 2.08554 2.09471 2.10282 2.10916 2.08171 2.09231 2.16447 1.93642 2.18185 2.16623 1.90883 2.20722 -1.81163 2.36820 0.29113 1.87748 -1.34163 -0.19497 2.95588 -0.05277 3.11933 -0.04111 3.05754 -3.04526 0.12721 -0.99769 2.17478 1.10972 -2.00100 -1.54569 1.55170 2.66478 -0.52103 0.55785 -2.62795 -0.08682 3.04556 3.13277 -0.01803 -3.05781 0.06047 0.00252 3.12080 -3.13216 0.00024 0.01825 -3.13254 0.01280 3.13801 -3.10494 0.02028 -0.00335 3.13750 -3.13542 0.00543 -0.01248 3.12986 -3.13762 0.00472 -0.00005 0.00008 0.00010 0.00004 0.00008 0.00001 0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00005 -0.00005 -0.00004 0.00001 0.00004 -0.00002 -0.00006 0.00001 0.00002 0.00006 -0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00004 0.00002 -0.00005 -0.00006 0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00011 -0.00010 -0.00013 -0.00003 -0.00003 -0.00011 -0.00017 -0.00013 0.00017 0.00005 -0.00011 -0.00002 0.00029 0.00000 0.00030 0.00000 0.00030 0.00026 0.00009 0.00022 0.00006 0.00025 0.00009 -0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00020 0.00010 0.00019 0.00004 0.00020 0.00003 0.00010 0.00008 -0.00002 0.00005 -0.00007 0.00006 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00004 -0.00002 -0.00005 -0.00002 -0.00001 0.00004 0.00016 -0.00027 -0.00024 0.00007 0.00020 -0.00007 -0.00032 0.00002 0.00010 0.00018 -0.00005 -0.00012 0.00004 -0.00011 0.00007 0.00009 -0.00001 -0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00009 0.00010 -0.00001 -0.00018 0.00021 -0.00002 0.00049 0.00072 0.00052 -0.00046 -0.00036 0.00020 0.00049 0.00008 -0.00029 0.00012 0.00018 -0.00091 -0.00129 -0.00082 -0.00119 -0.00088 -0.00125 -0.00100 -0.00094 -0.00102 -0.00096 -0.00092 -0.00086 0.00031 0.00002 0.00020 -0.00009 -0.00009 -0.00020 0.00004 -0.00008 -0.00021 -0.00014 0.00007 0.00014 0.00004 0.00010 0.00016 0.00021 0.00001 -0.00002 -0.00007 -0.00010 -0.00006 -0.00003 -0.00012 -0.00009 -0.00017 0.00015 0.00020 0.00007 0.00018 0.00003 0.00008 0.00009 -0.00001 0.00007 -0.00009 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00006 -0.00003 -0.00009 -0.00002 -0.00001 0.00008 0.00018 -0.00032 -0.00030 0.00011 0.00021 -0.00009 -0.00035 0.00000 0.00013 0.00019 -0.00003 -0.00015 0.00002 -0.00010 0.00008 0.00011 -0.00001 -0.00010 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00012 0.00016 -0.00004 -0.00021 0.00024 -0.00004 0.00038 0.00062 0.00039 -0.00050 -0.00039 0.00008 0.00032 -0.00005 -0.00012 0.00017 0.00007 -0.00093 -0.00100 -0.00082 -0.00089 -0.00088 -0.00095 -0.00074 -0.00084 -0.00081 -0.00091 -0.00066 -0.00076 0.00029 0.00005 0.00017 -0.00007 -0.00010 -0.00022 0.00003 -0.00009 -0.00019 -0.00011 0.00004 0.00012 0.00004 0.00011 0.00016 0.00023 0.00002 -0.00003 -0.00005 -0.00011 -0.00006 -0.00001 -0.00014 -0.00009 2.76557 2.71362 2.61862 1.89750 2.60704 1.88112 2.63463 1.88173 2.36017 2.34968 2.90287 2.90383 2.08998 2.68961 2.66013 2.67723 2.67002 2.07092 2.66488 2.06760 2.67813 2.06836 2.07000 2.03446 1.95043 1.93925 1.91858 1.90100 1.85917 1.94609 1.94774 1.90454 1.90549 2.04121 2.11459 2.12470 2.14553 2.07292 2.06470 2.08385 2.07973 2.11936 2.09826 2.06181 2.12307 2.08552 2.09471 2.10285 2.10913 2.08172 2.09234 2.16436 1.93658 2.18181 2.16602 1.90908 2.20719 -1.81125 2.36882 0.29152 1.87698 -1.34201 -0.19488 2.95620 -0.05283 3.11920 -0.04094 3.05762 -3.04619 0.12620 -0.99850 2.17390 1.10883 -2.00195 -1.54643 1.55086 2.66397 -0.52193 0.55719 -2.62872 -0.08653 3.04561 3.13294 -0.01810 -3.05791 0.06025 0.00255 3.12071 -3.13235 0.00013 0.01829 -3.13242 0.01283 3.13812 -3.10478 0.02051 -0.00332 3.13747 -3.13547 0.00532 -0.01255 3.12984 -3.13776 0.00463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000026 0.003944 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422471e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 7 8 9 21 14 22 15 23 14 15 14 15 16 9 10 11 12 17 13 18 13 19 20 1.4636 1.4359 1.3856 1.0041 1.3795 0.9954 1.3941 0.9957 1.249 1.2434 1.5362 1.5366 1.106 1.4233 1.4077 1.4168 1.4129 1.0959 1.4102 1.0941 1.4173 1.0945 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 7 9 14 15 1 1 1 14 14 15 1 1 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 21 22 23 14 15 16 15 16 16 9 10 10 8 11 11 12 17 17 13 18 18 13 19 19 12 20 20 5 7 7 6 7 7 116.5617 111.7414 111.1288 109.9436 108.9132 106.5106 111.5083 111.6173 109.1223 109.1691 116.9421 121.1589 121.7446 122.9285 118.7752 118.2943 119.3893 119.1607 121.4362 120.2207 118.1318 121.6454 119.4927 120.0179 120.4827 120.8462 119.2733 119.8804 124.0151 110.9489 125.0108 124.1161 109.3681 126.4645 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 21 21 22 22 23 23 1 1 15 15 16 16 1 1 14 14 16 16 1 1 10 10 1 1 9 9 2 2 8 8 8 8 17 17 9 9 18 18 10 10 19 1 1 1 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 9 9 14 14 15 15 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 15 16 9 10 8 11 5 7 6 7 3 5 3 5 3 5 4 6 4 6 4 6 2 11 2 11 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 -103.7986 135.688 16.6806 107.5714 -76.8696 -11.1707 169.3595 -3.0238 178.7242 -2.3552 175.1843 -174.4806 7.2884 -57.1632 124.6058 63.5821 -114.6489 -88.5613 88.9058 152.6804 -29.8526 31.9624 -150.5706 -4.9744 174.4978 179.4945 -1.0332 -175.1996 3.4648 0.1445 178.8089 -179.4598 0.0135 1.0456 -179.4811 0.7331 179.7948 -177.8999 1.1618 -0.1918 179.7656 -179.6463 0.3111 -0.7153 179.3275 -179.7726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.09269999999992 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,15,2,3,5,4,6,1/E:(8,9)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,14.1/rA:23OOOOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s1;s2s8;s8;s9;s10;s11s12;s3s5s7;s4s6s7;s7;s10;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.808273 0.000000 3.577898 4.814963 0.000000 3.158009 5.827492 3.723230 0.000000 2.725975 2.873529 2.246769 4.688423 0.000000 3.041432 5.573452 3.277037 2.250190 3.897028 0.000000 1.442405 3.662709 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0.000000 4.648654 5.329644 7.401863 5.592044 6.820511 7.234742 5.311435 3.428773 3.944483 2.177519 3.450413 1.094539 2.186422 6.485184 6.091686 4.795330 2.532121 4.366493 0.000000 5.328844 4.577573 7.993677 7.281169 6.824849 8.408175 6.194349 3.896865 3.438147 3.437790 2.167743 2.180679 1.095402 6.920707 7.360140 5.822103 4.359205 2.519964 2.518221 0.000000 2.384258 1.004078 4.014364 5.290661 1.882186 4.771792 3.056721 2.553025 1.989667 3.950183 3.261859 4.715249 4.433491 2.699849 4.320529 3.620812 4.652732 3.588769 5.794593 5.389038 0.000000 4.402573 5.140342 0.995427 4.921672 2.439871 3.842245 3.288868 5.291644 5.605481 6.267180 6.825114 7.366872 7.604462 1.970746 3.814693 3.615142 6.373726 7.311343 8.210281 8.589304 4.281598 0.000000 3.877038 6.685516 4.595800 0.995722 5.523358 2.433276 3.273333 4.783436 6.137519 4.702771 7.189119 6.017297 7.134199 4.464241 1.970309 3.441880 3.854835 8.201410 6.325621 8.133358 6.106097 5.524559 0.000000 0.9893778 0.4117868 0.3197058 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5174 LenP2D= 17695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.78D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -797.800513386477 -797.683727827532 0.116785558946 -798.023180840431 -0.339453012900 -798.022262017978 0.000918822453 -798.101271837185 -0.079009819207 -798.133896286286 -0.032624449101 -798.134312393742 -0.000416107456 -798.134402221354 -0.000089827612 -798.134414422579 -0.000012201225 -798.134355845229 0.000058577350 -798.134354919038 0.000000926191 -798.134356207288 -0.000001288250 -798.134356201047 0.000000006241 -798.134356229811 -0.000000028764 -798.134356231880 -0.000000002069 -798.134356232031 -0.000000000151 -798.134356232049 -0.000000000018 -798.134356232030 0.000000000019 -798.134356232 18 7.954151801769e+02 -3.873939333519e+03 1.279265370153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.47348498e-01 6.89237848e-01 -1.24117775e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001337512 -0.000450664 0.008658924 0.025946249 -0.022657536 0.014340262 0.022103633 0.001210580 -0.012825036 -0.004472710 0.024174204 -0.018082310 -0.037958829 -0.046383074 0.033384286 0.038247732 -0.019295613 0.056472968 0.003268406 -0.004158585 0.001062742 -0.014355164 0.002342602 0.002845401 -0.010093910 0.008252256 -0.004476955 0.006131368 0.001293534 0.000722191 0.000684796 -0.003299953 0.000282955 -0.007773850 0.009629269 -0.006338119 -0.011393847 0.005566364 -0.004463705 0.029651177 0.035670091 -0.029117712 -0.024878103 0.007029116 -0.049618699 0.005225675 -0.002729740 0.010015282 0.002567251 0.002901582 0.000975776 -0.000966155 -0.002916824 0.000438522 -0.001230698 0.004178426 -0.001467232 -0.002812587 0.000407026 -0.000627226 -0.012776467 -0.001241792 -0.005170558 -0.004320055 0.005200056 0.001388943 -0.002131424 -0.004721327 0.001599299 0.056472968 0.017126490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.148276453790 -798.148322799833 -0.000046346043 -798.148313036774 0.000009763059 -798.148323869108 -0.000010832334 -798.148324215885 -0.000000346777 -798.148324246965 -0.000000031080 -798.148324249215 -0.000000002250 -798.148324249444 -0.000000000228 -798.148324249447 -0.000000000003 -798.148324249447 0.000000000000 -798.148324249 10 7.946471246881e+02 -3.848259971941e+03 1.266930202422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.851977 -18.841891 -18.813847 -18.812576 -18.799263 -18.776204 -10.080394 -10.071886 -10.018010 -9.970700 -9.966415 -9.915807 -9.911179 -9.907990 -9.906313 -1.063620 -1.048813 -0.994239 -0.978449 -0.971095 -0.956454 -0.781228 -0.744947 -0.680310 -0.669257 -0.635959 -0.587579 -0.557290 -0.554355 -0.513804 -0.499429 -0.487174 -0.481093 -0.448805 -0.439774 -0.436631 -0.420288 -0.416054 -0.403575 -0.390556 -0.379706 -0.375526 -0.360231 -0.340558 -0.333295 -0.322886 -0.318604 -0.305329 -0.300887 -0.288763 -0.274620 -0.273373 -0.256521 -0.226613 -0.194656 -0.095133 -0.092356 -0.042999 -0.029498 0.004717 0.014322 0.039916 0.082919 0.094939 0.098807 0.104940 0.121522 0.132228 0.136339 0.140056 0.148239 0.162542 0.171510 0.193457 0.199229 0.220434 0.231892 0.234990 0.243202 0.256646 0.270876 0.274801 0.281266 0.294626 0.307786 0.333681 0.337502 0.348200 0.353193 0.362786 0.367635 0.376083 0.380376 0.392431 0.399968 0.408463 0.418479 0.433426 0.440688 0.445576 0.447487 0.465056 0.471669 0.501898 0.514302 0.530250 0.559527 0.573617 0.583561 0.593021 0.610576 0.619203 0.632892 0.635057 0.641818 0.681475 0.695442 0.703516 0.719809 0.744962 0.762619 0.776177 0.798821 0.823877 0.851148 0.886799 0.891112 0.902716 0.907458 0.939843 0.947488 0.964745 0.980969 1.004562 1.016562 1.031840 1.077127 1.108169 1.124434 1.157129 1.185356 1.213972 1.271442 1.317147 1.449981 1.544863 1.576989 1.642227 1.666430 1.751615 1.771220 22.255171 22.323434 22.431918 22.519420 22.559580 22.577556 22.634980 22.655842 22.763882 41.409955 41.421961 41.488534 41.492982 41.542213 41.553745 29.115708 29.115979 29.117013 29.116929 29.116767 29.116332 15.956911 15.957025 15.956350 15.956332 15.955698 15.954778 15.956414 15.956257 15.954901 2.496249 2.530512 2.537856 2.814251 2.857429 2.622852 1.597236 1.746931 1.695370 1.823578 1.921123 1.916881 1.644195 1.681170 1.424511 1.715040 1.708420 1.873177 2.263961 2.327568 1.421942 1.809523 1.562899 1.763556 1.295409 2.031031 2.223892 1.822017 1.577398 1.556837 1.992337 2.363038 2.424600 2.097389 1.595043 2.421627 2.343865 2.396626 1.367371 1.755458 2.406739 2.349358 1.484946 1.659636 1.687840 1.607723 2.208842 2.023953 2.055120 1.922363 2.126970 2.478054 1.538068 1.395093 1.856976 1.562780 1.910708 1.964002 1.748441 2.199826 1.345629 1.599689 1.732751 1.452643 1.732265 1.461924 1.454894 1.782087 1.765371 1.876322 1.786210 1.404410 1.579805 1.672132 2.050375 1.837605 1.714107 1.817115 1.774610 1.881922 1.717016 1.975782 1.886414 2.212479 3.041860 2.460442 3.040849 2.073441 1.925145 1.932181 2.284345 2.508933 2.497252 2.583022 2.216751 3.249442 2.123391 2.548840 2.000485 2.329760 2.467706 2.422056 2.867766 2.665601 2.826443 2.694673 2.654961 2.892800 2.931162 3.045442 2.677472 2.841223 2.916037 2.846305 2.795655 2.953938 3.089387 2.848503 2.778682 2.772192 2.802296 2.913892 2.790052 2.675565 3.152348 2.708376 2.916535 2.754636 2.941450 2.865104 4.849148 4.800333 5.144823 5.206266 5.164178 5.402862 57.409152 57.405965 57.398238 57.401624 57.395555 57.401816 57.395488 57.395131 57.381848 105.855427 105.854029 105.844702 105.841226 105.840764 105.842856 7.946471246881D+02 PT1749.300S 2018-04-10T14:04:48.000+02:00 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 O O O O O O C C C C C C C C C H H H H H H H H -0.297680 -0.419466 -0.398819 -0.416290 -0.207846 -0.158019 -0.167657 0.177083 0.142256 -0.332874 -0.329615 -0.231626 -0.202273 0.196769 0.193773 0.292813 0.252841 0.258719 0.230907 0.230487 0.400194 0.397703 0.388619 0.00000 -18.77620 -10.08039 -10.07189 -10.01801 -9.97070 -9.96642 -9.91581 -9.91118 -9.90799 -9.90631 -1.06362 -1.04881 -0.99424 -0.97845 -0.97109 -0.95645 -0.78123 -0.74495 -0.68031 -0.66926 -0.63596 -0.58758 -0.55729 -0.55435 -0.51380 -0.49943 -0.48717 -0.48109 -0.44881 -0.43977 -0.43663 -0.42029 -0.41605 -0.40357 -0.39056 -0.37971 -0.37553 -0.36023 -0.34056 -0.33329 -0.32289 -0.31860 -0.30533 -0.30089 -0.28876 -0.27462 -0.27337 -0.25652 -0.22661 -0.19466 -0.09513 -0.09236 -0.04300 -0.02950 0.00472 0.01432 0.03992 0.08292 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85937 0.94208 0.92756 0.94850 1.35709 1.11583 0.17532 0.49062 0.35575 1.13226 0.85948 0.94440 0.89760 1.11187 1.09761 1.25766 0.29241 0.35231 0.48312 1.13234 0.85939 0.95480 0.88246 1.12305 1.12950 1.20055 0.33677 0.33515 0.43509 1.13237 0.85937 0.95576 0.88803 1.20257 1.01251 1.22940 0.42795 0.22854 0.47018 1.13253 0.85917 0.97473 0.86313 1.14505 1.16193 1.07221 0.38275 0.29781 0.35306 1.13257 0.85910 0.98314 0.84667 1.06815 1.27753 1.02159 0.27475 0.43244 0.29428 1.17438 0.81392 0.74552 0.61665 0.80825 0.88384 0.89001 0.02655 0.07416 0.11222 1.17438 0.81399 0.76096 0.33890 0.74519 0.94089 0.86520 0.00290 -0.02362 0.20101 1.17444 0.81398 0.77387 0.32423 0.93599 0.79671 0.80437 0.00405 0.06367 0.16486 1.17438 0.81409 0.75247 0.53476 0.92185 0.90306 0.79534 0.07639 0.13214 0.22368 1.17436 0.81413 0.75169 0.53216 0.89503 0.92793 0.80135 0.10231 0.10286 0.21520 1.17438 0.81420 0.75147 0.52387 0.89143 0.91937 0.80223 -0.00101 0.11882 0.23682 1.17443 0.81418 0.75622 0.52328 0.92808 0.89361 0.77929 0.13740 -0.01920 0.21814 1.17466 0.81395 0.81314 0.22127 0.76647 0.92084 0.73890 0.08593 0.11626 0.12990 1.17465 0.81395 0.81194 0.21038 0.84226 0.80998 0.77666 0.12426 0.08968 0.13916 0.50203 0.21714 0.51077 0.23505 0.51066 0.23533 0.51523 0.25548 0.51557 0.25505 0.45506 0.14506 0.46694 0.13306 0.46969 0.13846 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 O O O O O O C C C C C C C C C H H H H H H H H -0.304466 -0.428721 -0.389091 -0.406682 -0.242376 -0.190221 -0.145489 0.180212 0.143828 -0.328152 -0.317007 -0.231589 -0.205421 0.218689 0.207081 0.280832 0.254185 0.254011 0.229287 0.229378 0.399875 0.399995 0.391842 0.00000 7.86731520e-01 7.84111105e-01 -1.32725640e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9997 1.9930 -3.3735 4.3990 -78.1047 -76.6241 -90.3548 -3.6339 -2.7841 4.1657 3.5899 5.0704 -8.6603 -3.6339 -2.7841 4.1657 -29.7912 33.8146 10.1756 50.7122 0.9006 -30.6973 -0.6175 -4.4434 -9.1815 15.7819 -2725.6114 -976.5556 -282.8578 28.7491 -89.6160 47.2702 79.6513 -80.7719 40.4864 -464.0999 -569.2835 -217.6242 36.4924 -23.0826 -4.5730 0 -798.1483242 4.901E-9 3.717E-5 2.6689851,3.7697099,-6.438695,-2.7016925,-2.0699193,3.0971263 C01 [X(C9H8O6)] 0.7867315 0.7841111 -1.3272564 @ 0.000095295 0.000012080 -0.000057591 -0.000000125 -0.000064659 0.000024653 0.000075479 0.000016596 -0.000076281 -0.000023617 0.000024061 -0.000022275 0.000020441 0.000035669 -0.000006302 0.000031575 0.000014155 0.000033373 -0.000055521 -0.000016271 0.000081513 -0.000030995 -0.000053733 0.000022768 -0.000054453 0.000123607 -0.000064709 -0.000006493 -0.000015803 -0.000002244 0.000014433 -0.000051377 0.000014214 -0.000044730 -0.000008508 -0.000001384 0.000001702 0.000054601 -0.000012362 -0.000044854 0.000020781 0.000054055 -0.000017025 -0.000055867 -0.000035843 -0.000012712 -0.000002966 -0.000001875 -0.000011909 0.000002741 0.000006466 0.000004935 0.000011853 -0.000003869 0.000001621 -0.000009677 -0.000000948 0.000003839 -0.000002607 0.000000082 0.000037073 -0.000028776 0.000005682 -0.000014026 -0.000011685 0.000016242 0.000030068 0.000005785 0.000026636 204.09269999999992 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,15,2,3,5,4,6,1/E:(8,9)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,14.1/rA:23OOOOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s1;s2s8;s8;s9;s10;s11s12;s3s5s7;s4s6s7;s7;s10;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291959 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,15,2,3,5,4,6,1/E:(8,9)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,14.1/rA:23OOOOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s1;s2s8;s8;s9;s10;s11s12;s3s5s7;s4s6s7;s7;s10;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20356.inp" -scrdir="/scratch/" chk=000291959-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000097 0.000040 0.023900 0.007037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.5343026357 166 392 166 55 55 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 23 23 23 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 0 204.09269999999992 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,15,2,3,5,4,6,1/E:(8,9)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,14.1/rA:23OOOOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s1;s2s8;s8;s9;s10;s11s12;s3s5s7;s4s6s7;s7;s10;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.831488 0.000000 3.660137 4.849843 0.000000 3.072152 5.832681 3.949754 0.000000 2.755163 2.815557 2.321749 4.768153 0.000000 3.187428 5.602060 3.124428 2.331107 3.799372 0.000000 1.463570 3.697904 2.403784 2.392875 2.474119 2.485607 0.000000 1.435903 2.467733 4.579418 3.904978 3.524292 4.552146 2.466437 0.000000 2.437113 1.385608 5.097343 5.249204 3.517763 5.571461 3.436275 1.423286 0.000000 2.476899 3.752266 5.448246 3.872098 4.804614 5.170159 3.223881 1.407671 2.472957 0.000000 3.729759 2.411853 6.330012 6.292678 4.826938 6.897753 4.685486 2.438140 1.416754 2.835984 0.000000 3.758771 4.235176 6.606314 5.204684 5.823050 6.578625 4.529643 2.435131 2.849951 1.412893 2.458991 0.000000 4.233967 3.704492 6.981986 6.269697 5.823479 7.319382 5.120145 2.801479 2.450903 2.444690 1.410164 1.417253 0.000000 2.441187 3.553674 1.379491 3.699457 1.248953 2.938819 1.536178 3.380892 3.827578 4.434948 5.135868 5.595499 5.879748 0.000000 2.404494 5.027118 2.905378 1.394150 3.562722 1.243360 1.536641 3.604384 4.755228 4.072990 5.995561 5.471469 6.286081 2.541730 0.000000 2.133570 4.072657 2.697024 2.463644 3.141395 3.297539 1.105967 2.546028 3.554395 2.939316 4.582862 4.120359 4.806602 2.167053 2.168062 0.000000 2.699125 4.629722 5.464599 3.113252 5.207898 4.767096 3.181531 2.164683 3.454805 1.095887 3.931308 2.193704 3.448992 4.608726 3.640114 2.854662 0.000000 4.593267 2.611595 6.940046 7.299130 5.242409 7.727245 5.529773 3.423142 2.160120 3.929959 1.094143 3.458875 2.191970 5.751517 6.896026 5.474799 5.025087 0.000000 4.648653 5.329643 7.401862 5.592044 6.820511 7.234741 5.311434 3.428773 3.944482 2.177518 3.450413 1.094539 2.186422 6.485184 6.091686 4.795330 2.532121 4.366492 0.000000 5.328844 4.577573 7.993677 7.281169 6.824850 8.408175 6.194349 3.896865 3.438147 3.437790 2.167743 2.180678 1.095402 6.920707 7.360140 5.822103 4.359204 2.519964 2.518221 0.000000 2.384258 1.004079 4.014364 5.290661 1.882186 4.771791 3.056720 2.553025 1.989667 3.950183 3.261859 4.715248 4.433491 2.699848 4.320528 3.620812 4.652731 3.588769 5.794592 5.389038 0.000000 4.402574 5.140342 0.995427 4.921673 2.439871 3.842245 3.288868 5.291643 5.605480 6.267181 6.825114 7.366872 7.604462 1.970745 3.814694 3.615142 6.373726 7.311342 8.210281 8.589304 4.281597 0.000000 3.877038 6.685516 4.595800 0.995721 5.523359 2.433277 3.273334 4.783436 6.137518 4.702771 7.189119 6.017297 7.134199 4.464242 1.970309 3.441880 3.854835 8.201409 6.325620 8.133358 6.106097 5.524560 0.000000 C9H8O6 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 0 204.09269999999992 AuxInfo=1/0/N:13,12,11,10,9,8,7,14,15,2,3,5,4,6,1/E:(8,9)(11,13)(12,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,14.1/rA:23OOOOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s1;s2s8;s8;s9;s10;s11s12;s3s5s7;s4s6s7;s7;s10;s11;s12;s13;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9893777 0.4117868 0.3197058 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= 5671 NPrTT= 29742 LenC2= 5174 LenP2D= 17695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.78D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -797.813845806303 -797.629707919394 0.184137886910 -798.010620790051 -0.380912870657 -797.955026901565 0.055593888486 -798.113772992653 -0.158746091088 -798.147269996095 -0.033497003442 -798.148089057898 -0.000819061803 -798.148201258566 -0.000112200668 -798.148280473541 -0.000079214975 -798.148282613481 -0.000002139940 -798.148336171938 -0.000053558457 -798.148336101152 0.000000070787 -798.148336357891 -0.000000256739 -798.148336407138 -0.000000049247 -798.148336412809 -0.000000005671 -798.148336413336 -0.000000000527 -798.148336413369 -0.000000000033 -798.148336413390 -0.000000000021 -798.148336413 18 7.946470900713e+02 -3.848259847494e+03 1.266930118373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 2.61D+02 9.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 9.00D+01 1.66D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 4.09D-01 7.68D-02. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 3.74D-04 1.99D-03. 60 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 1.07D-07 2.33D-05. 14 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 1.17D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 2.00D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.248 2.972 125.757 7.468 11.395 66.034 264.201 4.655 261.263 23.704 50.395 122.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.800S 2018-04-10T14:09:14.000+02:00 -18.85197 -18.84189 -18.81387 -18.81258 -18.79926 -18.77621 -10.08039 -10.07189 -10.01802 -9.97070 -9.96641 -9.91581 -9.91117 -9.90799 -9.90631 -1.06362 -1.04881 -0.99424 -0.97845 -0.97109 -0.95646 -0.78123 -0.74495 -0.68031 -0.66926 -0.63596 -0.58758 -0.55729 -0.55435 -0.51380 -0.49943 -0.48718 -0.48109 -0.44881 -0.43977 -0.43663 -0.42029 -0.41605 -0.40357 -0.39055 -0.37971 -0.37553 -0.36023 -0.34056 -0.33329 -0.32289 -0.31860 -0.30533 -0.30089 -0.28876 -0.27462 -0.27338 -0.25653 -0.22661 -0.19466 -0.09513 -0.09236 -0.04299 -0.02950 0.00472 0.01432 0.03992 0.08291 0.09494 0.09881 0.10494 0.12152 0.13222 0.13632 0.14006 0.14823 0.16254 0.17150 0.19346 0.19923 0.22044 0.23190 0.23497 0.24321 0.25665 0.27089 0.27482 0.28127 0.29462 0.30779 0.33371 0.33748 0.34821 0.35316 0.36280 0.36766 0.37606 0.38037 0.39247 0.40004 0.40848 0.41847 0.43340 0.44067 0.44558 0.44750 0.46506 0.47167 0.50190 0.51428 0.53025 0.55953 0.57362 0.58356 0.59301 0.61058 0.61920 0.63289 0.63503 0.64181 0.68147 0.69542 0.70352 0.71979 0.74497 0.76261 0.77617 0.79882 0.82388 0.85113 0.88679 0.89109 0.90272 0.90746 0.93984 0.94749 0.96476 0.98098 1.00456 1.01654 1.03183 1.07714 1.10819 1.12446 1.15714 1.18536 1.21396 1.27145 1.31715 1.44998 1.54486 1.57698 1.64221 1.66641 1.75162 1.77120 22.25517 22.32344 22.43192 22.51942 22.55957 22.57755 22.63498 22.65584 22.76389 41.40996 41.42196 41.48853 41.49298 41.54220 41.55374 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 O O O O O O C C C C C C C C C H H H H H H H H -0.304437 -0.428734 -0.389082 -0.406648 -0.242376 -0.190218 -0.145719 0.180170 0.143780 -0.328037 -0.316956 -0.231575 -0.205405 0.218681 0.207129 0.280877 0.254179 0.253998 0.229290 0.229371 0.399877 0.399993 0.391841 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 O O O O O O C C C C C C C C C -0.304437 -0.028857 0.010912 -0.014807 -0.242376 -0.190218 0.135158 0.180170 0.143780 -0.073858 -0.062958 -0.002285 0.023967 0.218681 0.207129 0.00000 -6.90310811e-01 9.11788945e-01 1.29900056e+00 1.53247946e+02 2.97185588e+00 1.25757474e+02 7.46776265e+00 1.13950789e+01 6.60337049e+01 -6.3881 -0.0005 0.0000 0.0006 3.5300 6.3097 27.1738 43.4757 63.0370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0909 43.4690 63.0345 85.2619 101.1244 147.6882 170.6106 216.9746 222.1080 288.7095 322.0683 367.4286 406.0732 450.9645 466.9543 501.3001 519.2031 552.9223 575.7909 586.8324 602.6309 621.8723 653.0003 682.4116 690.9303 717.0638 756.7922 766.3100 835.7273 849.4641 892.2944 928.0069 934.2020 970.8622 971.7093 1023.8310 1055.3459 1070.6739 1082.4906 1158.1044 1165.1058 1211.5640 1225.9028 1246.7496 1262.0987 1325.0873 1331.9009 1341.1455 1397.9189 1454.5576 1478.2970 1591.3889 1611.0017 1659.1035 1675.6082 3030.8887 3135.4600 3145.0539 3163.3311 3175.8699 3321.2875 3517.7762 3520.2247 6.7638 9.8451 6.6660 5.9775 10.1569 7.1230 6.0600 6.9997 7.7092 5.8020 7.7151 7.3721 5.4820 4.6814 4.2096 2.9601 4.1954 4.5691 3.7064 3.6338 1.6533 1.7776 1.2623 3.0530 3.7945 3.7480 1.2862 5.8956 6.3248 1.4340 5.1429 2.6587 1.8142 6.2600 1.3450 2.0266 2.3480 2.2881 2.4876 1.6893 1.2263 1.6379 1.3621 2.0772 1.3017 2.1056 1.7445 2.4093 3.7690 2.3308 3.1089 6.2221 6.6826 9.9857 9.5676 1.0835 1.0855 1.0909 1.0952 1.0995 1.0676 1.0642 1.0645 0.0029 0.0110 0.0156 0.0256 0.0612 0.0915 0.1039 0.1942 0.2241 0.2849 0.4715 0.5864 0.5326 0.5609 0.5408 0.4383 0.6663 0.8230 0.7240 0.7373 0.3538 0.4050 0.3171 0.8377 1.0673 1.1355 0.4340 2.0398 2.6027 0.6097 2.4125 1.3490 0.9328 3.4765 0.7482 1.2516 1.5408 1.5454 1.7174 1.3349 0.9808 1.4165 1.2060 1.9023 1.2216 2.1782 1.8233 2.5533 4.3396 2.9055 4.0030 9.2841 10.2185 16.1949 15.8270 5.8646 6.2873 6.3573 6.4570 6.5341 6.9385 7.7592 7.7721 0.1213 2.1209 0.1870 2.7024 2.7294 2.4954 0.2895 1.2787 1.0681 1.7732 8.0951 5.5877 5.8047 7.4598 0.2846 30.0010 1.1997 7.9808 16.9881 70.0417 133.0626 116.2755 130.4243 153.3748 8.6956 13.4758 87.1936 18.6531 12.9480 0.5098 15.7753 13.4312 9.2051 93.1849 3.2669 23.0736 214.0561 189.5162 48.9163 40.6487 13.2635 134.3319 4.8056 46.7653 4.3461 18.5248 59.1750 57.7483 31.8107 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