Gaussian 09 GINC-KIMIK2156 CBGUSER 000005196 EM64L-G09RevD.01 14-Apr-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 70.03020000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26782.inp" -scrdir="/scratch/" chk=000005196.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005196 1 2 3 4 5 6 7 8 9 10 16 14 14 14 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 3 3 4 4 4 5 3 5 6 7 8 5 9 10 1.2304 1.3792 1.3861 1.0145 1.0192 1.0192 1.3838 1.0144 1.0145 estimate D2E/DX2|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 3 3 5 2 2 7 5 5 9 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 10 10 2 4 4 119.2911 118.6564 122.0524 106.8774 106.878 106.0127 121.5927 121.2214 117.1859 125.3861 122.7044 111.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 9 9 10 10 2 2 2 2 2 2 2 2 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 7 8 7 8 1 4 1 4 1 2 1 2 -123.4253 123.4151 56.5774 -56.5821 0.0038 -179.9815 -179.999 0.0156 -179.9942 -0.0084 0.0027 179.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 810 LenP2D= 3267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 8.80D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01572 0.01733 0.01875 0.01906 0.01906 0.02911 0.05335 0.14729 0.15998 0.16025 0.16119 0.19479 0.23456 0.25309 0.27827 0.44468 0.44505 0.45207 0.45322 0.46169 0.47623 0.48593 0.50906 0.86411 RFO step: Lambda=-3.29475419D-05 EMin= 1.57160809D-02 1 2 3 0.00291918 0.00000898 0.00000000 0.00001057 0.00000494 0.00000494 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.39473 2.66487 2.65462 1.92631 1.94595 1.94586 2.63673 1.92282 1.92042 2.12730 2.01792 2.13796 1.94165 1.94229 1.91898 2.16329 2.03942 2.08047 2.13186 2.14780 2.00351 -1.07452 1.07191 2.06741 -2.06934 -0.00305 -3.13971 3.13818 0.00152 -3.13856 -0.00196 0.00213 3.13873 0.00023 0.00159 -0.00072 0.00038 -0.00022 -0.00018 -0.00093 -0.00004 0.00006 -0.00054 -0.00015 0.00069 -0.00084 -0.00104 0.00110 -0.00016 0.00005 0.00011 0.00037 0.00005 -0.00042 -0.00004 0.00004 -0.00004 0.00003 0.00014 -0.00012 0.00014 -0.00012 -0.00016 0.00011 -0.00012 0.00014 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00515 -0.00186 0.00078 0.00000 0.00006 -0.00189 -0.00002 0.00004 -0.00216 -0.00248 0.00464 -0.00478 -0.00565 0.00356 -0.00178 0.00180 -0.00003 0.00071 0.00046 -0.00115 0.00164 -0.00125 0.00199 -0.00090 0.00242 -0.00099 0.00205 -0.00137 -0.00225 0.00120 -0.00179 0.00166 0.00019 0.00515 -0.00186 0.00078 0.00000 0.00006 -0.00189 -0.00002 0.00004 -0.00216 -0.00248 0.00464 -0.00479 -0.00566 0.00354 -0.00178 0.00180 -0.00003 0.00070 0.00046 -0.00115 0.00163 -0.00124 0.00198 -0.00089 0.00242 -0.00099 0.00205 -0.00136 -0.00225 0.00119 -0.00179 0.00166 2.39492 2.67002 2.65276 1.92709 1.94595 1.94592 2.63484 1.92280 1.92046 2.12515 2.01544 2.14260 1.93686 1.93663 1.92252 2.16151 2.04123 2.08044 2.13257 2.14825 2.00236 -1.07289 1.07067 2.06939 -2.07023 -0.00063 -3.14069 3.14022 0.00016 -3.14081 -0.00076 0.00034 3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001592 0.000507 0.008956 0.002922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647779e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 3 3 4 4 4 5 3 5 6 7 8 5 9 10 1.2672 1.4102 1.4048 1.0194 1.0298 1.0297 1.3953 1.0175 1.0162 -DE/DX = 0.0002|-DE/DX = 0.0016|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 3 3 5 2 2 7 5 5 9 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 10 10 2 4 4 121.8855 115.6182 122.4962 111.2485 111.285 109.9497 123.9475 116.8504 119.2021 122.1468 123.0596 114.7929 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = 0.0011|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 5 5 6 6 3 3 6 6 9 9 10 2 2 2 2 2 2 2 2 4 4 4 3 3 3 3 5 5 5 5 5 5 5 7 8 7 8 1 4 1 4 1 2 1 -61.5657 61.416 118.4539 -118.5645 -0.1749 -179.8919 179.8042 0.0872 -179.8263 -0.1122 0.122 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 70.03020000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.326034 0.000000 2.780554 1.379158 0.000000 2.295337 2.295130 3.581276 0.000000 1.230397 1.386120 2.386205 1.383781 0.000000 3.228712 1.014523 2.067200 2.477417 2.107883 0.000000 3.488586 1.938314 1.019211 4.123422 3.041259 2.336603 0.000000 3.488531 1.938328 1.019221 4.123236 3.041214 2.336642 1.628100 0.000000 3.203770 2.468753 3.847096 1.014410 2.101103 2.216444 4.269605 4.269406 0.000000 2.579902 3.244639 4.453263 1.014519 2.097494 3.491904 5.023494 5.023247 1.731663 0.000000 10.4191114 4.0932313 2.9850996 -0.96551 -0.91041 -0.82446 -0.72655 -0.55358 -0.52188 -0.48936 -0.46749 -0.43400 -0.36244 -0.33492 -0.21703 -0.21498 -0.21081 -0.19547 0.03433 0.03519 0.05616 0.10452 0.11779 0.13038 0.17007 0.18904 0.26415 0.29476 0.32084 0.39589 0.40832 0.43748 0.45849 0.47761 0.51053 0.54738 0.56151 0.57539 0.58552 0.64807 0.79828 0.80143 0.81927 0.84526 0.91726 0.92703 0.93330 0.98233 1.07895 1.14677 1.33730 1.42188 1.66344 22.36026 31.38085 31.45147 31.47322 41.56266 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 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 -18.70747 -14.03657 -14.02166 -14.00463 -10.01129 -0.96551 -0.91041 -0.82446 -0.72655 -0.55358 -0.52188 -0.48936 -0.46749 -0.43400 -0.36244 -0.33492 -0.21703 -0.21498 -0.21081 -0.19547 0.03433 0.03519 0.05616 0.10452 0.11779 0.13038 0.17007 0.18904 0.26415 0.29476 0.32084 0.39589 0.40832 0.43748 0.45849 0.47761 0.51053 0.54738 0.56151 0.57539 0.58552 0.64807 0.79828 0.80143 0.81927 0.84526 0.91726 0.92703 0.93330 0.98233 1.07895 1.14677 1.33730 1.42188 1.66344 22.36026 31.38085 31.45147 31.47322 41.56266 0.58055 0.00000 0.00000 0.00000 -0.00006 -0.08076 0.07387 0.05234 -0.01377 0.03390 0.00737 0.02417 0.00000 -0.00531 -0.00001 -0.06608 0.00505 0.00000 0.00000 -0.00263 0.01061 0.00007 -0.00271 -0.00333 0.00438 0.00000 0.01337 0.03367 0.05115 0.00000 0.00083 0.00121 0.00869 0.01897 -0.00001 -0.00689 0.00000 -0.02873 0.01900 0.00000 0.00276 -0.01839 0.00000 0.00053 0.00039 0.00165 0.00000 -0.01086 0.00187 0.02223 0.00108 -0.01193 0.00112 -0.02775 0.14769 -0.00674 -0.00217 -0.00181 0.00299 -1.73062 0.45930 0.00001 0.00000 0.00002 -0.00003 -0.10729 0.09836 0.06991 -0.01849 0.04561 0.00994 0.03251 0.00000 -0.00709 -0.00001 -0.08835 0.00699 0.00000 0.00000 -0.00357 0.01476 0.00010 -0.00358 -0.00398 0.00650 0.00000 0.01760 0.04429 0.06684 0.00000 0.00129 0.00035 0.01181 0.02697 -0.00001 -0.01027 0.00000 -0.03931 0.02816 -0.00001 -0.00023 -0.02409 0.00000 0.00065 0.00037 0.00311 0.00000 -0.01642 0.00289 0.03388 0.00121 -0.02084 0.00169 -0.04641 0.24763 0.00210 0.00149 0.00124 -0.00206 1.88553 0.00862 -0.00005 0.00005 -0.00012 0.00010 0.31087 -0.28813 -0.20793 0.05676 -0.13972 -0.03008 -0.09809 0.00001 0.02042 0.00004 0.25883 -0.02607 0.00000 -0.00002 0.01209 -0.05230 -0.00034 0.00865 0.00066 -0.03104 0.00000 -0.03968 -0.09512 -0.14380 0.00000 -0.00855 0.02998 -0.03521 -0.11078 0.00004 0.05400 0.00002 0.12412 -0.14236 0.00016 0.10172 0.04872 0.00003 -0.00196 -0.00022 -0.03276 -0.00003 0.09409 -0.01565 -0.19845 0.00295 0.19243 -0.00987 0.38906 -2.14199 -0.00207 0.00321 0.00457 -0.00661 -0.45383 -0.00665 -0.00031 -0.00017 -0.00010 -0.00073 0.21179 -0.18637 -0.12194 0.02103 -0.10041 -0.03969 -0.11300 0.00001 0.03036 0.00005 0.34434 0.00346 -0.00001 0.00000 0.00753 -0.05642 -0.00031 0.04793 0.14724 0.03793 -0.00002 -0.29934 -0.86836 -1.30256 -0.00015 0.03182 -0.23769 -0.24315 -0.17811 -0.00002 -0.11744 -0.00001 0.40952 0.22742 -0.00108 -0.91091 0.17910 0.00018 0.17670 0.34664 0.18129 -0.00002 0.07930 -0.04442 -0.21948 -0.12865 -0.67660 -0.04439 -0.71824 3.95852 0.04053 0.01887 -0.00387 -0.00047 0.52348 0.00007 0.00011 0.00002 -0.00011 -0.00003 0.01052 0.00194 -0.01789 -0.02578 0.01060 0.08571 -0.07467 0.00000 -0.07559 0.00002 -0.06183 0.00077 -0.00007 -0.00006 0.69674 -0.00741 -0.00013 0.08079 -0.12847 0.09235 0.00002 -0.01596 -0.06321 0.03532 0.00004 -0.27301 0.06280 0.05792 -0.00491 -0.00011 -0.20028 -0.00004 0.15728 0.02306 0.00013 0.09496 -0.05640 0.00015 0.50455 -0.35590 0.46328 -0.00022 0.27223 0.12811 0.05366 0.14951 -0.01982 -0.17070 -0.00570 0.00446 0.00249 -0.00164 0.00893 0.00177 -0.00014 -0.00178 0.00003 0.00001 0.00001 0.00048 -0.15727 0.13256 0.07467 -0.01194 -0.02279 0.00294 -0.03569 0.00000 0.00881 0.00004 0.54596 -0.04436 0.00004 0.00001 0.07093 0.09311 0.00064 -0.02643 0.02970 0.09493 0.00001 0.08265 0.22883 0.00851 0.00000 -0.02951 -0.08872 0.02481 0.06405 -0.00009 -0.16701 -0.00005 -0.14128 0.47702 -0.00050 -0.43725 0.21178 -0.00024 -0.24165 -0.41481 0.08307 0.00011 -0.30706 0.10220 0.43381 0.05631 0.04070 0.01510 0.00815 -0.12711 -0.03794 -0.00126 0.00060 0.00069 0.00208 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.04283 0.00001 0.31653 0.00001 0.00031 -0.23107 -0.50282 -0.00009 0.00297 -0.43942 -0.00025 0.00005 0.00005 -0.06065 0.00005 -0.00007 0.00003 -0.11231 0.00001 0.00003 0.00000 -0.00009 -0.11917 0.00005 0.15656 -0.00005 0.00004 0.06520 -0.00014 -0.00005 -0.86996 0.00052 0.00017 -0.00015 -0.00187 0.00003 0.00001 -0.00002 -0.00002 0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00092 -0.00037 0.00092 0.00008 0.00013 0.00369 0.00192 -0.00107 0.00402 0.01583 -0.01179 0.00000 -0.00825 0.00000 -0.02141 0.01420 -0.00004 -0.00002 0.31388 -0.01431 -0.00018 0.09601 -0.10019 0.05378 0.00003 0.01606 -0.06010 0.01995 0.00010 -0.63806 -0.14952 0.00940 0.02680 -0.00005 0.16525 -0.00001 0.14397 -0.13075 -0.00037 -0.24808 -0.10619 -0.00035 -1.03721 0.70690 -0.92685 0.00046 -0.52258 -0.30515 -0.06508 -0.12585 0.00461 0.97848 0.15228 0.09232 -0.00333 0.02597 -0.07071 0.00029 0.00775 0.00196 0.00041 0.00009 0.00051 0.00077 -0.01057 -0.00606 -0.02170 0.01296 -0.02997 0.00523 -0.00837 0.00000 0.00029 0.00001 0.15108 -0.02243 0.00001 0.00000 0.03421 0.11824 0.00079 -0.05418 -0.02141 0.07694 0.00001 0.10028 0.54585 0.14407 0.00004 -0.08151 -0.16034 0.31887 0.36681 -0.00016 0.09901 -0.00006 -0.45248 0.31835 0.00072 0.69609 -0.89509 0.00042 0.43277 0.75598 -0.21627 -0.00021 0.56691 -0.12992 -0.72217 -0.02692 0.31573 0.00098 0.36190 -0.66308 -0.02621 -0.02552 -0.01165 0.02125 -0.09177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01570 0.00000 0.09800 0.00000 0.00015 -0.10695 -0.23903 -0.00004 0.00255 -0.37675 -0.00022 0.00004 0.00004 -0.03467 0.00005 -0.00007 0.00008 -0.21926 0.00002 0.00000 0.00002 0.00004 -0.00358 0.00001 -0.02063 -0.00003 0.00000 0.12092 -0.00009 -0.00005 1.57158 -0.00096 -0.00032 0.00031 -0.03611 -0.00011 -0.00002 0.00007 0.00003 -0.00017 -0.00006 -0.00012 -0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.59303 -0.00104 0.00003 -0.00002 -0.06742 -0.07373 -0.01028 0.07643 0.03324 -0.00672 -0.01166 0.00000 0.00782 0.00000 -0.00742 0.00824 0.00000 0.00000 0.02133 0.05033 0.00032 0.01920 0.03160 -0.04824 -0.00001 -0.03410 0.03850 0.00496 -0.00001 0.02228 -0.02272 -0.03746 0.00184 0.00000 0.00732 0.00000 0.00511 0.00655 0.00000 0.00142 0.00507 0.00000 0.02220 -0.04396 -0.01605 0.00000 -0.00638 0.00649 -0.04480 -0.00320 -0.08811 0.09510 -0.03839 -0.01360 -0.01327 -1.12340 0.88521 1.02790 0.00233 0.00001 0.44317 -0.00073 0.00003 0.00006 -0.08634 -0.09476 -0.01299 0.09879 0.04321 -0.00901 -0.01516 0.00000 0.01037 0.00000 -0.00958 0.01140 0.00000 0.00001 0.02796 0.06565 0.00041 0.02521 0.04068 -0.06429 -0.00001 -0.04432 0.05036 0.00872 -0.00001 0.02866 -0.03219 -0.05184 0.00409 -0.00001 0.01044 0.00000 0.00866 0.00968 0.00001 0.00283 0.00741 0.00000 0.03318 -0.06714 -0.02319 0.00000 -0.00988 0.01092 -0.06751 -0.00645 -0.14626 0.16245 -0.06805 -0.02348 0.00854 1.22708 -0.96966 -1.12695 -0.00342 -0.00007 0.01434 -0.00015 -0.00010 -0.00025 0.24457 0.27377 0.03372 -0.29079 -0.13135 0.03350 0.04528 0.00000 -0.03137 0.00000 0.02419 -0.05354 0.00000 -0.00004 -0.07726 -0.17020 -0.00107 -0.06663 -0.08757 0.20156 0.00004 0.10593 -0.12635 -0.08329 0.00002 -0.06077 0.15084 0.24516 -0.05074 0.00005 -0.05717 -0.00001 -0.09010 -0.06597 -0.00006 -0.03207 -0.02728 0.00003 -0.19812 0.46220 0.12013 -0.00001 0.10523 -0.07175 0.45486 0.07701 1.33907 -1.66934 0.85632 0.26861 0.00751 -0.30711 0.25681 0.29881 0.00608 -0.00012 -0.01387 0.00218 -0.00030 0.00071 0.18802 0.16770 0.04403 -0.24827 -0.13878 0.01373 0.10132 0.00000 -0.01479 -0.00001 0.08580 0.06889 0.00001 0.00010 -0.26898 -1.06172 -0.00688 -0.27922 -0.86753 0.66824 0.00025 0.96156 -1.02551 0.63663 0.00016 -1.03957 0.18344 -0.95821 0.07000 -0.00007 0.28930 0.00000 0.32767 0.13226 0.00010 -0.01012 -0.48429 -0.00056 -0.54747 -0.80818 -0.19765 0.00035 -0.75089 -0.07058 -0.40052 0.34809 -2.64892 4.11500 -3.44440 -0.90373 -0.02233 0.36566 -0.35928 -0.54780 -0.01119 0.00008 0.00029 -0.00029 0.00002 0.00052 0.00589 0.10507 -0.09194 0.18911 -0.23409 0.04894 0.18991 0.00000 0.35149 -0.00005 -0.06752 -0.02023 0.00004 -0.00008 0.14076 -0.01074 -0.00004 -0.11242 -0.11681 0.04519 0.00003 0.42986 0.18421 -0.16666 -0.00005 0.12237 -0.25623 -0.21749 0.21591 -0.00011 -0.26490 0.00011 -0.35881 -0.66401 -0.00067 -0.35898 -0.00088 0.00015 0.24949 -0.07943 -0.02485 0.00005 -0.08264 -0.06329 -0.03505 -0.34672 0.07402 0.00813 0.03404 -0.04209 -0.02568 0.00561 -0.00082 0.00590 -0.00555 -0.00004 0.00016 -0.00013 -0.00002 -0.00028 0.04728 0.01725 -0.03228 0.03916 0.26857 0.44244 0.05695 -0.00004 0.06441 -0.00002 0.07414 -0.11860 0.00005 -0.00013 -0.10917 0.27368 0.00202 -0.11726 0.22440 0.03791 -0.00001 0.27985 -0.20171 -0.15117 0.00005 -0.09296 0.32623 0.30745 0.11710 0.00002 -0.02505 0.00013 0.23147 -0.18838 0.00011 0.12730 -0.34576 -0.00001 0.02419 -0.61435 -0.52841 0.00007 -0.23479 0.12609 -0.06397 0.02491 0.08973 -0.11537 0.02566 0.03699 0.01399 0.00096 0.00252 0.00417 0.00111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00005 0.00003 0.23739 0.00005 0.20779 -0.00003 -0.00041 -0.34715 0.52123 0.00000 0.00203 -0.29737 -0.00020 0.00005 0.00003 -0.03795 0.00009 -0.00007 -0.00003 -0.18431 0.00004 0.00005 0.00004 0.00002 0.06327 -0.00003 -0.89720 0.00000 -0.00013 -0.14866 0.00019 -0.00003 -0.16464 0.00007 -0.00002 -0.00009 0.06788 0.00001 0.00000 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00012 0.00347 0.00001 -0.00170 -0.02589 0.01769 -0.01865 -0.00786 -0.05978 0.02871 0.08082 -0.00001 0.06146 -0.00001 -0.07976 -0.04892 0.00001 -0.00008 0.13630 0.06671 0.00062 -0.49154 -0.18886 -0.01159 0.00010 0.96557 1.10937 -1.06836 -0.00013 0.54438 -0.56947 -0.16055 -0.34365 0.00017 0.71823 -0.00018 1.89112 1.65458 0.00189 1.03723 -0.30191 -0.00058 -0.92776 0.48435 0.31977 -0.00053 1.19637 0.42105 -0.91527 1.76957 1.13691 -0.28380 -2.11238 0.24680 0.07827 -0.15594 0.00599 -0.13919 0.03713 -0.00013 -0.00260 0.00083 -0.00037 -0.00090 -0.01452 -0.02890 0.02348 0.03313 0.07916 0.06750 0.04507 -0.00002 0.00290 -0.00002 -0.02999 0.12148 -0.00001 0.00006 -0.02689 0.62239 0.00453 -0.11890 0.63914 0.01965 0.00001 1.17748 -0.88603 -0.25783 0.00018 -1.35396 -0.00999 -0.55379 -0.04553 -0.00028 -0.11784 -0.00027 -1.01835 0.74810 -0.00072 -0.77634 1.38051 -0.00025 -0.75216 2.44944 2.06131 -0.00041 1.45428 -1.02482 -1.21343 1.34106 -1.01136 1.26259 -1.13500 0.21836 0.03965 0.05472 -0.05353 -0.12617 0.04404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.10671 0.00001 0.07265 -0.00002 -0.00025 -0.18159 0.35172 0.00002 0.00198 -0.28391 -0.00025 0.00006 0.00013 -0.34033 0.00024 -0.00011 -0.00003 -0.27081 0.00001 0.00006 -0.00010 -0.00026 -0.54250 0.00022 1.60058 0.00006 0.00041 -0.06716 0.00002 0.00019 0.71701 -0.00035 0.00008 0.00033 -0.21902 0.00009 -0.00007 -0.00023 -0.00004 -0.00007 -0.00005 -0.00032 0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00105 0.59305 0.00008 0.00000 -0.04531 -0.07950 0.02957 -0.07822 -0.02860 -0.00176 0.00780 0.00000 0.00050 0.00000 -0.00666 -0.05053 0.00000 -0.00004 0.00394 0.01346 0.00013 -0.07079 -0.02918 0.01251 0.00001 0.02992 -0.00645 -0.00328 0.00000 0.01052 0.00588 0.01039 0.00942 0.00001 0.00077 0.00000 0.00099 -0.02178 -0.00003 -0.01510 0.00367 -0.00001 -0.02407 0.01023 -0.01854 -0.00003 0.06132 0.07948 0.03102 -0.00408 -0.06660 0.00955 0.09205 0.01115 -0.00438 -1.20238 -0.03098 -1.28661 -0.00071 0.00000 0.00083 0.44324 0.00009 0.00004 -0.05786 -0.10190 0.03793 -0.10061 -0.03712 -0.00255 0.00991 0.00000 0.00059 0.00000 -0.00871 -0.06652 0.00000 -0.00005 0.00517 0.01713 0.00017 -0.09142 -0.03766 0.01662 0.00001 0.03915 -0.00862 -0.00292 0.00000 0.01463 0.00767 0.01633 0.01050 0.00001 -0.00132 0.00001 0.00017 -0.03195 -0.00004 -0.01896 0.00751 -0.00001 -0.03734 0.01564 -0.02959 -0.00005 0.09131 0.12254 0.05028 -0.00683 -0.11238 0.01566 0.15930 0.01968 0.00264 1.31246 0.03389 1.40965 0.00104 0.00004 -0.00020 0.01383 -0.00027 -0.00039 0.16138 0.29089 -0.10931 0.29321 0.11169 0.01631 -0.02174 -0.00001 0.00256 0.00000 0.02552 0.21675 -0.00001 0.00016 -0.01568 -0.03279 -0.00036 0.21548 0.08659 -0.05571 -0.00002 -0.10295 0.02797 -0.03053 0.00000 -0.07120 -0.03030 -0.12762 0.01661 -0.00006 0.07639 -0.00003 0.04396 0.19932 0.00009 0.02270 -0.10343 0.00007 0.26431 -0.11004 0.24365 0.00032 -0.56681 -0.88052 -0.45068 0.08496 1.04017 -0.08390 -1.76716 -0.23524 0.01775 -0.31971 -0.00050 -0.36920 -0.00295 0.00000 0.00254 -0.01253 0.00077 0.00136 0.13554 0.22623 -0.09306 0.27149 0.10858 -0.02427 -0.08306 0.00001 0.00884 -0.00001 0.06548 0.18576 0.00000 0.00013 -0.04651 -0.44945 -0.00394 1.69682 0.69756 -0.03766 -0.00017 -0.69240 -0.02232 0.53480 0.00006 0.09813 0.23929 0.39637 -0.15818 0.00002 -0.62700 0.00001 -0.85904 -0.89256 0.00019 0.31160 0.38632 0.00016 0.07387 -0.39629 -1.16618 -0.00016 0.06869 1.49840 1.56129 -1.30194 -1.63560 -0.64966 5.00207 0.45077 -0.06298 0.36598 0.04415 0.59901 -0.01715 0.00002 -0.00002 0.00001 0.00004 0.00008 -0.05191 -0.05616 -0.00026 0.12027 0.13535 -0.27103 -0.20656 -0.00008 -0.31511 0.00005 -0.03273 -0.11639 -0.00001 -0.00007 -0.01721 -0.18271 -0.00121 0.08563 0.06082 0.22127 -0.00004 0.47094 0.06716 -0.05776 0.00000 0.22471 -0.04923 0.58720 -0.02949 0.00014 -0.02572 0.00006 0.20435 -0.28989 -0.00062 -0.39810 -0.24019 -0.00006 -0.02679 0.06400 0.28050 0.00001 -0.13289 -0.30708 -0.14314 0.21136 -0.15911 0.18121 0.01288 -0.00282 -0.00368 -0.00205 -0.00440 -0.00555 0.00029 -0.00001 -0.00001 -0.00207 -0.00009 -0.00005 -0.06532 -0.12049 0.03683 -0.08547 0.05506 0.04963 -0.03574 -0.00004 -0.08045 0.00002 0.04176 0.63112 -0.00006 0.00045 -0.04101 -0.03023 -0.00008 -0.25141 -0.10688 0.02049 -0.00002 0.12677 0.03471 -0.12898 0.00000 -0.05387 -0.17498 0.23979 -0.51165 -0.00003 -0.59805 0.00001 -0.21620 -0.13011 0.00037 0.23911 0.07472 -0.00003 -0.11090 -0.00651 -0.15995 -0.00003 -0.01698 0.10952 -0.03193 -0.00246 -0.04185 0.02248 -0.17962 -0.01699 0.00188 0.00516 0.00338 -0.00067 0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.52151 -0.00008 -0.17149 0.00001 0.00012 0.08719 -0.11806 0.00000 0.00008 -0.01624 -0.00001 0.00008 -0.00001 0.57945 0.00005 -0.00001 0.00001 -0.11684 0.00009 0.00007 0.00006 -0.00022 -0.41539 0.00007 0.13131 0.00005 0.00006 -0.55776 0.00072 0.00008 0.03788 0.00005 -0.00004 0.00000 0.65071 0.00030 0.00003 0.00003 0.00008 0.00004 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00164 0.00087 -0.00109 -0.00172 0.00136 0.00787 0.00467 0.01870 0.03258 -0.04964 -0.01814 -0.00002 -0.07267 0.00001 -0.03593 -0.01822 0.00000 0.00000 0.00908 -0.19092 -0.00121 0.08108 0.20209 0.39872 -0.00010 1.38102 -0.06411 -0.52475 -0.00009 0.04857 0.44989 -1.25633 0.25601 -0.00031 -0.10055 -0.00004 -0.22003 1.08088 0.00202 1.32353 1.14759 0.00000 -0.11109 0.31665 -0.02670 -0.00021 0.60711 0.47927 -0.44312 0.21049 -0.35411 -0.01308 -1.35600 -0.12260 0.07351 0.02924 0.00749 -0.11936 0.00590 -0.00013 -0.00066 0.00316 0.00046 0.00010 -0.01474 -0.02264 0.00274 -0.03913 0.00138 0.03572 0.00527 -0.00001 -0.02110 0.00001 0.01697 0.35608 -0.00004 0.00026 -0.01256 -0.06425 -0.00027 -0.42191 -0.36254 0.05653 0.00000 0.24000 0.21433 -0.25650 -0.00006 -0.03286 -0.15461 -0.35060 0.66070 -0.00002 1.03045 0.00003 0.98813 0.25276 -0.00066 -0.38250 -0.75755 -0.00006 -0.01415 -0.15886 0.15483 -0.00004 0.18706 -0.04840 -0.04015 0.22154 0.65061 0.40235 -1.05543 -0.01607 -0.00161 -0.07495 -0.04208 -0.10810 0.01216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.08428 -0.00002 -0.03052 0.00000 0.00007 0.00567 -0.07334 0.00000 0.00048 -0.07464 -0.00005 0.00016 -0.00008 1.20680 0.00016 0.00005 -0.00015 0.31781 -0.00013 -0.00024 -0.00011 0.00061 1.24309 -0.00031 -0.50106 -0.00006 -0.00021 1.93405 -0.00248 -0.00034 -0.27626 -0.00004 0.00021 0.00008 -0.92545 -0.00039 0.00000 -0.00014 0.00010 -0.00025 -0.00013 -0.00044 -0.00006 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00008 0.59302 -0.00002 -0.03311 0.01547 -0.11349 -0.05058 0.01822 -0.01258 -0.00292 0.00000 -0.00675 0.00000 -0.00674 -0.00067 0.00000 0.00000 -0.02396 0.04194 0.00025 0.03933 -0.05464 0.00561 0.00001 -0.00476 0.03091 -0.01403 -0.00001 -0.01846 0.01734 -0.00759 0.01370 -0.00001 -0.02396 0.00000 0.01389 -0.00686 -0.00003 -0.01278 -0.00353 -0.00001 -0.01807 -0.00800 -0.03043 -0.00001 0.04630 -0.07012 0.03144 -0.00833 -0.08203 -0.08106 -0.04286 -0.01855 -0.01363 -0.62826 -1.52243 0.62404 0.00357 0.00002 -0.00001 -0.00004 0.44319 0.00006 -0.04226 0.01985 -0.14585 -0.06537 0.02365 -0.01641 -0.00403 0.00000 -0.00901 0.00000 -0.00872 -0.00077 0.00000 0.00000 -0.03145 0.05436 0.00032 0.05149 -0.07128 0.00724 0.00001 -0.00674 0.04030 -0.01709 -0.00001 -0.02332 0.02398 -0.01104 0.02048 -0.00002 -0.03293 0.00001 0.01936 -0.01011 -0.00004 -0.01672 -0.00392 -0.00002 -0.02756 -0.01223 -0.04657 -0.00002 0.06810 -0.10681 0.05051 -0.01465 -0.13745 -0.13949 -0.07374 -0.03110 0.00873 0.68533 1.66550 -0.68330 -0.00523 -0.00011 -0.00014 -0.00019 0.01411 -0.00029 0.11749 -0.05618 0.41757 0.19177 -0.07156 0.04995 0.01626 0.00000 0.02996 0.00000 0.02280 -0.00078 0.00000 -0.00002 0.08939 -0.13198 -0.00077 -0.13951 0.18304 -0.01677 -0.00002 0.03308 -0.09861 0.01068 0.00005 0.04225 -0.11688 0.06522 -0.11197 0.00009 0.13199 -0.00004 -0.07283 0.06671 0.00017 0.05798 -0.00905 0.00016 0.17571 0.09593 0.30732 0.00008 -0.39598 0.72953 -0.42646 0.16434 1.32243 1.44616 0.79398 0.32260 0.01033 -0.15577 -0.42273 0.17891 0.01005 0.00003 0.00005 0.00035 -0.01272 0.00101 0.10683 -0.04790 0.32269 0.15732 -0.06048 0.07188 -0.01384 0.00000 0.01650 -0.00001 0.06140 0.01481 0.00002 0.00001 0.27275 -0.96340 -0.00597 -0.71933 1.19819 -0.12904 -0.00020 -0.14025 -0.75099 0.75369 -0.00017 0.93062 0.78302 -0.38607 -0.28356 0.00025 -0.12172 0.00019 -0.56209 -0.26702 -0.00004 -0.02845 0.14090 0.00009 0.27100 -0.76353 -0.20229 -0.00003 0.09597 -1.00036 1.41509 -0.98195 -3.16363 -3.40092 -1.88629 -0.86343 -0.04053 0.20976 0.57609 -0.26039 -0.02337 -0.00005 0.00000 -0.00004 0.00011 -0.00049 0.03939 -0.00656 0.03948 -0.07175 0.27438 -0.20757 -0.09597 0.00002 0.40409 0.00006 0.03364 0.02069 0.00014 0.00001 0.11928 0.04250 0.00026 0.05416 -0.22675 -0.20074 0.00003 0.24890 -0.24327 -0.01323 -0.00001 0.10444 -0.07898 0.25983 -0.35935 0.00031 0.47916 -0.00002 -0.25127 0.20560 0.00000 -0.02372 0.12729 0.00038 0.51658 -0.01633 -0.34720 -0.00012 0.06320 -0.23965 0.38950 -0.13378 0.01312 0.11843 0.09198 0.01667 0.02392 0.00289 -0.00087 0.00341 0.00316 -0.00003 -0.00011 -0.00001 -0.00004 -0.00039 0.02970 -0.02514 -0.00414 0.00030 0.13923 -0.14967 0.47401 -0.00001 -0.12860 0.00001 0.10415 0.02785 0.00000 0.00002 0.13707 0.19119 0.00134 0.04518 0.02056 0.40696 0.00003 -0.08034 -0.14886 -0.06771 0.00002 0.12539 -0.18575 -0.04440 -0.21016 0.00013 0.40318 0.00001 -0.30598 -0.21024 0.00034 0.26557 -0.11599 -0.00043 -0.52650 -0.44213 0.34154 0.00000 0.21255 -0.19692 0.00105 -0.12832 0.02136 0.10341 0.00983 0.03782 0.01878 0.00338 -0.00398 -0.00307 0.00137 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00002 0.03532 -0.00009 0.28586 -0.00006 -0.00003 0.60519 0.11390 0.00002 0.00187 -0.27696 -0.00016 0.00007 0.00006 0.00472 -0.00003 -0.00002 0.00000 -0.20143 -0.00019 -0.00013 -0.00004 0.00020 0.75487 -0.00022 0.17986 0.00005 0.00013 -0.50041 0.00077 0.00012 -0.09123 0.00000 -0.00002 0.00005 -0.00060 -0.00002 0.00007 -0.00008 0.00000 0.00002 -0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00056 0.00082 -0.00182 0.00069 0.01884 -0.01201 -0.00335 -0.02545 0.04979 -0.06766 -0.05056 0.00000 0.09795 0.00003 0.05791 0.04470 0.00007 0.00006 0.09391 0.06854 0.00040 0.20210 -0.31082 -0.70079 0.00002 0.64555 -1.29494 0.94303 -0.00002 0.93238 -0.12468 -0.77992 0.48194 -0.00029 -1.02552 0.00012 0.31699 0.02230 0.00065 0.40377 -0.49630 -0.00149 -2.07635 -0.23213 1.23000 0.00024 -0.18333 0.54905 -0.37584 1.54491 -0.50937 -0.60462 -1.31790 -0.49344 -0.03136 0.00311 0.06740 -0.10064 -0.02312 -0.00012 0.00094 -0.00004 -0.00131 0.00023 0.00391 0.00858 -0.01629 -0.01497 0.04096 -0.01484 0.10073 0.00000 -0.03232 0.00000 -0.01641 0.03548 0.00001 0.00002 0.01321 0.36712 0.00264 -0.00970 0.24751 1.18796 0.00003 -0.37779 -0.70026 0.18673 -0.00017 1.35687 -0.19424 -0.18730 0.07248 -0.00007 -1.03970 -0.00008 0.75302 0.99747 -0.00069 -0.72607 0.48265 0.00194 2.39483 1.05244 -1.45153 0.00000 -0.52661 0.52207 -0.68453 -1.25319 -0.38586 -1.42637 0.07054 0.32935 -0.01129 -0.00211 0.09264 0.00503 0.03757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.01363 -0.00002 0.11590 -0.00004 -0.00004 0.37372 0.09856 0.00000 0.00217 -0.32252 -0.00024 0.00011 0.00017 -0.02917 -0.00006 0.00014 -0.00015 -0.16662 -0.00019 0.00014 0.00017 -0.00032 -1.08359 0.00046 -0.11537 0.00000 -0.00025 0.99164 -0.00164 -0.00026 0.49196 -0.00009 0.00013 -0.00010 -0.05159 0.00002 -0.00021 0.00006 -0.00017 -0.00005 0.00027 0.00023 0.00018 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.60040 -0.08244 0.03420 -0.02452 0.02855 -0.06990 0.00745 -0.01394 0.00001 0.00427 0.00001 0.04180 0.01348 0.00000 0.00001 -0.00097 -0.01480 -0.00007 -0.01358 0.00180 0.00804 0.00000 -0.00684 -0.07770 0.00894 0.00000 0.00064 -0.02789 0.07578 0.03580 -0.00001 0.04849 0.00000 0.03596 -0.03644 0.00011 0.07005 0.08940 0.00000 0.00446 -0.00598 -0.01519 -0.00001 0.02437 -0.01360 -0.01785 0.00705 0.01579 0.00111 -0.00741 0.00835 -1.76086 0.01614 0.00511 -0.00890 0.00650 0.00011 0.00008 0.00003 0.00009 0.43427 -0.10336 0.04271 -0.03084 0.03596 -0.08887 0.00941 -0.01812 0.00001 0.00549 0.00002 0.05483 0.01845 0.00000 0.00001 -0.00142 -0.01917 -0.00009 -0.01875 0.00154 0.01044 0.00000 -0.00969 -0.10187 0.01227 0.00000 0.00009 -0.04731 0.11122 0.06327 -0.00002 0.06655 0.00000 0.05505 -0.05459 0.00016 0.10430 0.14721 -0.00001 0.00536 -0.01352 -0.02532 -0.00002 0.03802 -0.02327 -0.02670 0.01111 0.02063 0.00238 -0.01648 0.02154 1.92625 -0.02437 -0.00770 0.01333 -0.01097 -0.00007 -0.00034 -0.00025 -0.00038 0.01709 0.30390 -0.12794 0.08681 -0.10703 0.27853 -0.02875 0.06037 -0.00002 -0.01735 -0.00005 -0.20142 -0.06618 0.00001 -0.00004 0.00445 0.04040 0.00018 0.08256 0.02689 -0.02719 -0.00001 0.03864 0.17617 -0.04210 0.00000 0.02569 0.45302 -0.70099 -0.64826 0.00031 -0.29097 0.00000 -0.38087 0.33685 -0.00108 -0.69746 -1.32868 0.00016 0.01864 0.20906 0.23656 0.00016 -0.30784 0.17794 0.17859 -0.12602 -0.33656 -0.02365 0.09110 -0.25777 -0.41711 0.03407 0.00932 -0.00959 -0.00642 0.00294 0.00521 0.00135 0.00576 -0.00839 0.02547 -0.02341 -0.01454 -0.03419 0.08539 0.01261 0.05164 -0.00001 -0.02832 -0.00001 -0.11343 -0.22236 0.00001 -0.00021 0.05316 0.21309 0.00091 -0.23742 -0.49491 -0.21658 0.00002 0.00294 4.26833 -1.17803 -0.00007 -0.41482 -1.15718 1.71741 0.97828 -0.00049 1.48972 -0.00019 0.86997 0.41442 0.00340 2.55534 0.43670 0.00002 0.23060 -0.46994 -1.15359 -0.00080 1.59220 0.13896 -0.55988 0.59930 4.27068 0.14216 1.71624 -0.79203 0.31354 -0.33363 -0.12592 0.24032 -0.19261 -0.00001 0.00036 0.00002 -0.00010 0.00005 0.01638 0.08517 -0.09272 -0.18709 0.01679 0.26771 -0.21681 -0.00001 -0.27311 0.00005 0.00668 -0.12373 -0.00001 -0.00009 0.06474 0.02986 0.00028 -0.00859 0.23424 -0.17610 -0.00004 0.13373 -0.01711 0.17655 -0.00001 0.32640 -1.00960 -0.36911 -0.31545 0.00001 0.24941 -0.00006 0.13214 -0.10598 0.00004 0.02607 -0.15933 0.00009 0.14163 -0.11365 -0.13637 0.00000 -0.00792 0.03678 0.15918 -0.17455 0.09409 -0.42655 0.08380 0.05167 -0.00356 -0.01009 0.01559 0.00965 0.00233 -0.00004 0.00002 -0.00001 0.00000 0.00051 0.09308 -0.16893 -0.23839 0.10769 -0.20112 0.06667 0.00770 0.00000 -0.02180 -0.00006 -0.37248 0.07489 -0.00001 0.00005 -0.01283 -0.03729 -0.00017 -0.09493 0.05507 0.10791 0.00001 0.08626 -0.17298 0.24068 0.00007 0.01172 -0.29781 0.46334 0.45744 -0.00025 0.01108 -0.00007 -0.64313 0.77671 0.00013 0.12707 -0.39498 -0.00012 -0.09384 -0.19187 -0.03017 0.00004 -0.14435 0.00819 0.23002 0.01064 -0.10126 -0.01072 0.06261 -0.45372 -0.02231 0.00027 0.00218 0.00146 -0.02353 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.10457 0.00003 0.48810 -0.00008 0.00006 -0.05497 -0.07286 -0.00001 -0.00523 0.77447 0.00045 -0.00007 -0.00007 0.08177 -0.00006 0.00020 0.00006 -0.71198 -0.00015 0.00000 0.00003 0.00010 0.02672 -0.00005 0.02380 -0.00002 -0.00001 0.25450 -0.00034 -0.00010 0.01114 -0.00002 -0.00001 0.00000 0.02951 0.00000 0.00002 0.00001 0.00002 0.00005 0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00412 0.00115 -0.00409 -0.00065 -0.00202 -0.00004 -0.00393 -0.00300 0.01242 0.02642 -0.04612 0.00001 -0.02914 0.00001 -0.02801 -0.04866 0.00001 -0.00005 0.18168 -0.05852 -0.00027 -0.19542 0.14070 0.27549 -0.00007 -0.37632 0.13143 -0.41381 -0.00054 3.43597 1.25708 -0.05409 0.14480 0.00053 -0.75293 0.00025 -0.20462 0.80902 0.00137 0.84298 0.83537 0.00102 1.88338 -0.89973 -0.19809 -0.00034 -0.09142 1.06031 -0.25658 -0.98742 0.09570 -3.74258 -0.64491 -0.02016 0.02639 -0.11303 0.30997 -0.00026 0.00718 0.00227 -0.00149 -0.00041 -0.00236 0.00182 0.00973 0.00829 0.01195 0.01372 -0.02481 -0.00757 -0.01708 0.00000 0.00356 0.00001 0.15826 0.01306 0.00002 0.00005 -0.00504 -0.19472 -0.00129 0.08373 -0.09478 -0.14150 0.00000 0.35445 -0.46227 2.53418 0.00012 0.34573 1.24134 -0.61568 -0.51445 0.00051 -0.29873 0.00025 -0.52122 -1.36556 0.00058 0.51270 0.02087 -0.00050 -0.59474 -1.02023 0.17463 0.00046 -1.10726 0.16261 1.23009 -0.09496 -0.96835 -0.12811 -0.42439 -2.15487 -0.08189 0.10321 0.06766 -0.09397 -0.22219 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00000 0.10977 0.00000 0.00005 -0.03931 -0.08627 -0.00002 -0.00357 0.52468 0.00033 -0.00013 -0.00014 0.08053 -0.00009 0.00037 -0.00014 1.47702 -0.00008 -0.00006 0.00000 0.00018 0.53241 -0.00010 -0.64070 -0.00005 -0.00002 -1.01909 0.00160 0.00024 -1.31825 0.00072 0.00015 -0.00031 0.16857 0.00019 0.00000 0.00006 0.00008 0.00039 0.00030 0.00027 -0.00015 0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00006 -0.00014 -0.00002 -0.00020 0.04629 0.06368 0.02053 -0.10409 -0.17035 -0.18977 -0.01873 0.00001 -0.04837 0.00000 -0.04627 0.11827 -0.00002 0.00008 0.04708 0.07404 0.00051 0.01335 0.12522 -0.05760 -0.00002 0.04073 0.01865 0.08348 0.00003 -0.06691 0.03903 -0.08369 -0.08692 0.00006 0.13573 -0.00002 -0.24675 0.04653 -0.00039 -0.31210 0.09183 0.00006 0.01307 -0.46679 -0.47957 -0.00010 0.14387 -0.00356 -0.84839 0.74700 0.02332 -0.40295 0.30941 0.18754 0.01004 0.00497 0.00263 0.00871 0.00663 0.00034 0.00017 0.00052 -0.00035 0.00009 -0.01588 -0.00947 0.03301 -0.00138 -0.07212 -0.13270 -0.01458 0.00000 -0.03337 0.00000 -0.05411 0.25469 -0.00005 0.00017 0.08636 1.32112 0.00920 -0.06582 1.29108 -0.40524 -0.00016 1.05773 -0.59608 0.00508 0.00020 -1.17945 0.39812 -0.28020 -0.01433 -0.00016 -0.04209 -0.00005 -0.55898 0.11209 -0.00046 -0.43549 0.87364 -0.00013 -0.54161 2.15970 1.87528 -0.00022 0.97881 -0.86469 0.30562 -0.01396 -0.24372 0.65491 -0.41569 -0.17901 -0.00409 -0.01426 0.02088 -0.01562 -0.00990 0.00002 -0.00015 0.00004 -0.00008 -0.00011 0.03243 0.06735 -0.03069 0.11076 0.06321 -0.06727 -0.05874 -0.21407 -0.07934 0.08737 -0.00615 -0.05746 -0.06615 0.08889 -0.00448 0.02911 -0.04631 -0.07651 -0.03172 -0.00580 0.09388 -0.05678 -0.03404 0.02837 0.06635 -0.03275 -0.01521 0.08238 -0.01660 0.13600 0.02422 0.06812 -0.08774 -0.05151 0.21706 -0.21696 -0.04562 0.00170 -0.09639 0.01433 -0.19898 0.96023 0.54056 0.52117 0.05488 -0.10176 0.27145 0.05289 -0.69064 -0.09887 0.00515 -0.00087 -0.00045 -0.01596 -0.00076 -0.00003 0.00031 0.00201 0.00051 0.00072 -0.00517 -0.00828 -0.00366 0.02088 0.02499 -0.04037 -0.04257 -0.15323 -0.06253 0.08074 0.00776 -0.03213 -0.09008 0.09304 -0.01772 0.33416 -0.16170 -0.92811 -0.51903 -0.20531 1.52223 -0.59566 -0.16478 0.19218 0.10319 -0.30853 -0.22071 0.16048 0.09782 0.43031 0.19481 -0.01729 0.11270 -0.43032 0.83657 -0.63206 -0.57159 -0.08291 0.18701 -0.16148 0.30941 -1.58122 -0.80910 -0.98342 -0.08590 0.07365 0.38056 0.20129 0.07896 -0.00545 -0.03035 -0.08404 -0.01931 -0.05397 -0.00140 0.00002 -0.00015 0.00004 -0.00008 -0.00011 0.03242 0.06735 -0.03068 0.11075 0.06323 -0.06726 -0.05874 0.21406 -0.07937 -0.08736 -0.00613 -0.05732 0.06616 -0.08898 -0.00448 0.02848 0.04680 -0.07646 -0.03176 -0.00578 -0.09387 -0.05677 -0.03404 0.02838 -0.06634 -0.03273 -0.01515 0.08234 -0.01672 -0.13599 0.02428 -0.06813 -0.08768 -0.05147 -0.21768 -0.21636 -0.04558 -0.00167 -0.09665 0.01438 -0.19896 -0.96083 0.53966 0.52096 0.05474 -0.10198 0.27147 0.05287 -0.69059 -0.09886 0.00515 -0.00087 -0.00045 -0.01596 -0.00076 -0.00003 0.00031 0.00201 0.00051 0.00072 -0.00517 -0.00828 -0.00366 0.02088 0.02500 -0.04036 -0.04257 0.15322 -0.06256 -0.08072 0.00778 -0.03199 0.09008 -0.09310 -0.01771 0.33193 0.16708 -0.92792 -0.51947 -0.20507 -1.52212 -0.59556 -0.16474 0.19220 -0.10314 -0.30846 -0.22050 0.16046 0.09743 -0.43033 0.19510 0.01732 0.11280 -0.43002 -0.83864 -0.62973 -0.57118 0.08296 0.18730 -0.16168 0.30928 1.58216 -0.80755 -0.98313 -0.08563 0.07395 0.38085 0.20155 0.07913 -0.00543 -0.03034 -0.08405 -0.01933 -0.05395 -0.00140 -0.00003 0.00007 -0.00010 0.00005 -0.00014 0.02188 -0.00708 0.11823 0.05631 -0.08258 0.07388 -0.23055 0.00001 0.10066 -0.00001 -0.06374 0.00001 0.00001 -0.00001 -0.06313 0.05928 0.00040 0.02204 -0.07537 0.12720 0.00003 0.02111 -0.01603 0.12379 0.00001 0.06776 0.05942 -0.03173 -0.08292 0.00005 -0.21693 -0.00006 0.17585 0.24837 -0.00003 -0.10135 -0.01926 -0.00016 -0.26992 -0.37489 0.00072 -0.00011 0.64269 -0.58317 -0.30168 -0.79731 0.31725 0.28199 0.38887 0.19770 0.00732 0.00326 -0.00106 0.01069 0.00673 0.00033 0.00036 0.00014 0.00080 0.00059 -0.00388 0.01596 0.01321 -0.00379 -0.04157 0.04053 -0.14707 0.00001 0.06116 -0.00001 -0.06602 0.04231 0.00001 0.00003 -0.13175 0.92614 0.00621 0.36814 -0.36635 1.77687 0.00018 -0.34600 -0.38103 0.25264 -0.00014 1.21683 -0.11001 -0.34106 -0.22137 0.00014 -0.51639 -0.00003 0.44765 0.40885 -0.00013 -0.24341 0.38308 0.00154 1.92683 0.99894 -1.04281 0.00010 -1.07984 1.18237 -0.42352 0.17795 0.00819 -0.67018 -0.11881 -0.11238 -0.02569 -0.03492 -0.02318 0.01468 -0.01073 0.00001 -0.00017 -0.00002 0.00011 -0.00010 0.02193 -0.01507 0.10409 0.07755 -0.11015 0.07743 0.13007 -0.00001 -0.21037 0.00000 0.02849 -0.00828 -0.00001 0.00001 -0.00259 0.05876 0.00033 0.08562 -0.08033 -0.09770 0.00000 -0.00220 -0.07436 -0.05727 -0.00003 0.17362 0.02969 -0.14016 0.07285 0.00002 -0.21130 0.00008 -0.02647 -0.06809 0.00001 0.01042 -0.08122 0.00017 0.16419 0.05194 -0.39267 -0.00032 0.43324 -0.53180 0.66595 0.78089 0.26843 0.61238 0.09293 -0.03247 0.00552 0.00538 -0.00957 -0.00223 -0.00334 -0.00010 0.00038 0.00073 0.00060 0.00055 0.00569 -0.01285 0.00721 0.01511 -0.05788 0.01525 0.04831 -0.00001 -0.13435 0.00001 0.06156 -0.00039 -0.00001 0.00003 0.00987 0.34001 0.00192 0.59787 -1.16023 -1.33273 0.00008 0.84061 -0.72220 0.28920 -0.00011 0.84422 0.24028 -0.20845 0.23807 0.00007 -0.39399 0.00011 -0.00323 0.23410 0.00075 0.53307 -0.24878 -0.00146 -1.84198 -0.50485 1.55035 0.00038 -0.40062 1.10459 -1.05001 0.57703 0.25790 -0.58193 -0.68497 -0.12704 -0.02351 -0.06626 -0.01835 -0.01501 -0.00710 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13246 0.85926 0.97387 0.82182 1.29881 1.03739 1.07093 0.44815 0.21274 0.38893 1.15904 0.83138 0.82315 0.65190 0.90949 0.95407 1.27274 0.11167 0.17429 0.53865 1.15950 0.83083 0.86521 0.79823 0.84726 1.20383 0.97274 0.11060 0.50324 0.14557 1.15907 0.83141 0.82086 0.70885 0.96973 0.96669 1.22622 0.21932 0.16693 0.57917 1.17448 0.81460 0.79874 0.08169 0.85408 0.87715 0.78022 0.10962 0.05421 0.14429 0.50479 0.21955 0.51225 0.21386 0.51225 0.21386 0.50025 0.21551 0.48879 0.17380 0.8697 -6.2650 0.0003 6.3251 -19.2955 -30.5550 -30.0948 -1.2930 -0.0010 -0.0002 7.3529 -3.9066 -3.4463 -1.2930 -0.0010 -0.0002 -1.2503 -11.4821 -0.0002 -1.7355 -10.0082 0.0032 4.5962 3.3239 -0.0006 0.0001 -233.5244 -125.6729 -31.4630 -11.8598 -0.0098 5.2010 0.0011 0.0027 0.0001 -76.5526 -55.5231 -30.0054 -0.0029 -0.0011 -3.5807 0 0 0 0 0 0 0 0 0 0 70.03020000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.339591 0.000000 2.826688 1.410186 0.000000 2.341339 2.358834 3.681124 0.000000 1.267237 1.404766 2.460650 1.395299 0.000000 3.261117 1.019359 2.066586 2.569940 2.133328 0.000000 2.849012 2.025232 1.029751 4.040080 2.762500 2.748324 0.000000 2.845694 2.025620 1.029703 4.039067 2.762052 2.749205 1.686487 0.000000 3.268238 2.588753 3.998072 1.017510 2.137249 2.380798 4.464178 4.463748 0.000000 2.550328 3.275826 4.507547 1.016241 2.064094 3.580663 4.769385 4.767290 1.754157 0.000000 10.1784095 3.9953202 2.9165754 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 820 NPrTT= 4215 LenC2= 810 LenP2D= 3263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 9.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -280.046764487440 -279.893847051672 0.152917435769 -280.157399308024 -0.263552256352 -280.208681581099 -0.051282273075 -280.216734301367 -0.008052720268 -280.218249706360 -0.001515404993 -280.218363814167 -0.000114107807 -280.218368833272 -0.000005019106 -280.218406436913 -0.000037603641 -280.218406407696 0.000000029217 -280.218406476774 -0.000000069078 -280.218406483913 -0.000000007139 -280.218406485046 -0.000000001134 -280.218406485075 -0.000000000029 -280.218406485075 0.000000000000 -280.218406485 15 2.793957031658e+02 -1.022493638211e+03 2.803605690241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587597. IVT= 30450 IEndB= 30450 NGot= 2818572288 MDV= 2816866474 LenX= 2816866474 LenY= 2816862433 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42152915e-01 -2.46483365e+00 1.01882945e-04 1 2 3 4 5 6 7 8 9 10 8 7 7 7 6 1 1 1 1 1 -0.000905462 0.041311978 -0.000008828 -0.015136165 -0.009672803 -0.000011807 0.026465023 -0.005628300 0.000003566 -0.013350439 -0.017202904 -0.000007809 -0.009934743 -0.019235483 0.000031206 -0.007142546 -0.009498416 -0.000001121 0.009762147 0.009270219 -0.015254038 0.009752029 0.009268977 0.015251939 -0.001590207 -0.004274549 0.000000674 0.002080363 0.005661280 -0.000003783 0.041311978 0.012557991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -280.239348197783 -280.239348253843 -0.000000056059 -280.239373228555 -0.000024974712 -280.239373151223 0.000000077332 -280.239373266784 -0.000000115561 -280.239373269944 -0.000000003160 -280.239373273560 -0.000000003616 -280.239373273646 -0.000000000086 -280.239373273650 -0.000000000005 -280.239373274 9 2.790299870168e+02 -1.017261635290e+03 2.779178521599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587597. IVT= 30450 IEndB= 30450 NGot= 2818572288 MDV= 2816866474 LenX= 2816866474 LenY= 2816862433 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= 1830 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 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 -18.723013 -14.041958 -14.018018 -14.015833 -10.023836 -0.957739 -0.887420 -0.827661 -0.719098 -0.564232 -0.511402 -0.486374 -0.457384 -0.441505 -0.363298 -0.346216 -0.224299 -0.216393 -0.212227 -0.208844 0.011779 0.035281 0.065335 0.093714 0.106566 0.148958 0.149802 0.183026 0.244262 0.300378 0.322107 0.371357 0.410817 0.432095 0.454235 0.470628 0.494601 0.504769 0.530401 0.570295 0.597317 0.645484 0.777913 0.784680 0.807480 0.849534 0.904970 0.928568 0.935002 0.980273 1.051917 1.104149 1.348145 1.400225 1.652419 22.336074 31.368453 31.443886 31.458007 41.546568 29.118394 22.048215 22.046968 22.050881 15.961780 2.272387 2.257550 2.089284 2.006497 1.781359 1.495670 1.512672 1.311723 1.691765 1.440701 2.435800 1.878730 1.985357 1.940631 2.188627 2.297026 1.484208 1.404617 1.390151 1.545155 2.123945 1.377822 2.138954 1.180454 1.242964 1.551313 2.692125 2.095390 2.095490 2.316004 1.971198 2.985360 2.037886 3.135673 1.801374 2.035029 1.920819 2.666491 2.712289 2.898850 2.907758 3.054991 3.145040 2.724586 3.058536 2.533921 3.495429 3.574170 3.435122 5.073815 57.399873 80.093285 80.077169 80.052368 105.847685 2.790299870168D+02 PT295.300S 2017-04-14T06:09:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N N N C H H H H H -0.244378 -0.426370 -0.437015 -0.648249 0.310922 0.275666 0.273891 0.273891 0.284234 0.337409 0.00000 -0.95774 -0.88742 -0.82766 -0.71910 -0.56423 -0.51140 -0.48637 -0.45738 -0.44151 -0.36330 -0.34622 -0.22430 -0.21639 -0.21223 -0.20884 0.01178 0.03528 0.06533 0.09371 0.10657 0.14896 0.14980 0.18303 0.24426 0.30038 0.32211 0.37136 0.41082 0.43210 0.45424 0.47063 0.49460 0.50477 0.53040 0.57029 0.59732 0.64548 0.77791 0.78468 0.80748 0.84953 0.90497 0.92857 0.93500 0.98027 1.05192 1.10415 1.34814 1.40023 1.65242 22.33607 31.36845 31.44389 31.45801 41.54657 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 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 -18.72301 -14.04196 -14.01802 -14.01583 -10.02384 -0.95774 -0.88742 -0.82766 -0.71910 -0.56423 -0.51140 -0.48637 -0.45738 -0.44151 -0.36330 -0.34622 -0.22430 -0.21639 -0.21223 -0.20884 0.01178 0.03528 0.06533 0.09371 0.10657 0.14896 0.14980 0.18303 0.24426 0.30038 0.32211 0.37136 0.41082 0.43210 0.45424 0.47063 0.49460 0.50477 0.53040 0.57029 0.59732 0.64548 0.77791 0.78468 0.80748 0.84953 0.90497 0.92857 0.93500 0.98027 1.05192 1.10415 1.34814 1.40023 1.65242 22.33607 31.36845 31.44389 31.45801 41.54657 0.58057 0.00000 0.00000 0.00000 -0.00004 -0.08810 0.06712 0.05145 -0.01369 0.03472 0.01120 0.02673 0.00001 0.00290 -0.00008 -0.06316 0.00000 -0.00005 0.00391 0.00242 -0.00020 -0.00707 -0.01792 0.00164 -0.00003 -0.00211 0.00030 0.03690 0.04965 0.00009 0.00291 0.00251 0.01673 0.01233 0.01030 -0.00002 0.02313 0.00027 -0.01010 0.00001 -0.02330 0.00200 -0.00004 -0.00026 0.00282 0.00151 -0.00594 0.01248 -0.00016 0.01431 0.00860 -0.01783 0.00579 -0.02504 0.14832 -0.00545 -0.00398 -0.00218 0.00221 -1.73060 0.45930 0.00001 0.00002 0.00001 -0.00001 -0.11700 0.08939 0.06865 -0.01837 0.04665 0.01503 0.03582 0.00001 0.00388 -0.00011 -0.08442 0.00000 -0.00007 0.00522 0.00323 -0.00027 -0.01002 -0.02403 0.00281 0.00062 -0.00268 0.00039 0.04855 0.06483 0.00011 0.00395 0.00266 0.02396 0.01779 0.01508 -0.00002 0.03193 0.00038 -0.01675 0.00002 -0.02992 0.00055 -0.00006 -0.00064 0.00433 0.00253 -0.00952 0.01833 -0.00022 0.02181 0.01346 -0.03030 0.00990 -0.04156 0.24833 0.00169 0.00273 0.00149 -0.00153 1.88547 0.00855 -0.00008 -0.00016 -0.00003 0.00008 0.33869 -0.26218 -0.20325 0.05604 -0.14188 -0.04525 -0.10599 -0.00004 -0.01155 0.00035 0.24818 0.00000 0.00022 -0.01555 -0.00945 0.00083 0.04010 0.06606 -0.02136 -0.01618 0.00257 -0.00088 -0.10704 -0.14012 -0.00006 -0.01169 0.01015 -0.10262 -0.07973 -0.07493 0.00006 -0.10964 -0.00173 0.13064 -0.00011 0.04934 0.05542 0.00034 0.00968 -0.02880 -0.02017 0.06760 -0.08888 0.00084 -0.12858 -0.08766 0.25753 -0.08640 0.34260 -2.14063 -0.00480 0.00833 0.00542 -0.00451 -0.45334 -0.00664 -0.00021 0.00008 -0.00016 -0.00051 0.24208 -0.17834 -0.13206 0.02525 -0.11417 -0.04521 -0.13567 -0.00008 -0.00745 0.00028 0.31826 -0.00013 0.00007 -0.02586 -0.01783 0.00236 -0.00184 0.28717 0.09611 0.12342 0.08137 -0.00700 -0.88912 -1.24271 -0.00340 -0.05352 -0.21382 -0.14123 -0.04274 0.12716 0.00031 -0.30644 0.00101 -0.68543 -0.00085 0.52855 -0.36819 0.00494 -0.10126 0.44183 0.17375 -0.07645 -0.37508 0.00713 -0.15937 0.00198 -0.69005 0.20324 -0.60059 3.90539 0.03271 0.00175 -0.00994 -0.00455 0.51985 -0.00012 0.00012 -0.00010 -0.00006 0.00004 -0.01039 0.01988 -0.01040 -0.01918 0.01189 -0.11500 0.02888 0.00006 -0.04781 -0.00007 0.04252 -0.00223 0.00500 -0.35006 0.60219 -0.00020 -0.05322 0.02505 -0.13492 0.12418 0.02035 -0.00058 0.02716 0.02235 -0.00015 -0.27053 0.05079 0.02033 -0.00773 0.25302 -0.00072 -0.16383 -0.00019 -0.05160 0.00121 -0.03366 0.05233 -0.01032 0.61645 -0.24261 0.41441 0.00191 -0.13117 0.00378 0.07373 0.23610 -0.06688 0.14509 0.12386 -0.00496 -0.00305 0.00014 0.00877 0.00455 0.00004 -0.00167 0.00002 0.00002 0.00003 0.00047 -0.16393 0.10898 0.07086 -0.00445 -0.02767 -0.00884 -0.05124 -0.00005 -0.01463 0.00000 0.54277 0.00121 0.00135 -0.00135 -0.06503 -0.00101 -0.05637 -0.11125 0.09551 0.07001 -0.02433 0.00201 0.26911 0.01755 0.00000 0.05331 -0.05433 0.13414 0.02928 0.22126 -0.00037 0.17545 0.00395 -0.53581 -0.00081 0.26241 -0.30794 -0.00272 -0.06488 -0.45529 -0.17082 -0.23982 0.27180 -0.00428 0.30615 0.06884 0.02198 -0.04252 0.00387 -0.09209 -0.03287 -0.00097 -0.00071 0.00072 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00024 0.00019 -0.00005 0.00003 -0.00003 -0.00008 0.05306 -0.00005 0.31048 0.00102 -0.35467 -0.43234 -0.00403 -0.00016 -0.42882 0.00319 0.00132 0.00024 0.00075 0.00078 0.00600 -0.00082 0.00094 -0.11246 0.00010 0.00036 -0.00080 0.00001 -0.00020 -0.04584 0.00092 -0.20166 -0.00286 -0.18699 -0.00109 0.00024 -0.83878 -0.01214 0.00485 -0.00036 0.00176 0.00091 0.15099 -0.00091 -0.00002 0.00148 -0.00015 0.00049 0.00016 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00010 -0.00088 0.00100 -0.00011 0.00014 0.00030 0.00106 -0.00307 0.00168 -0.00010 -0.02196 0.00260 0.00007 -0.00748 -0.00002 0.01502 -0.00111 0.00230 -0.15699 0.28280 -0.00020 -0.03999 0.01275 -0.12892 0.08109 0.02671 0.00074 0.10602 0.03696 -0.00109 -0.61751 -0.15477 0.15963 -0.02727 -0.20774 -0.00077 0.00115 0.00063 -0.02753 -0.00069 0.00833 0.04022 0.02070 -1.27819 0.46330 -0.90269 -0.00891 0.18868 -0.00700 -0.10224 -0.33653 0.14910 -0.96667 -0.17360 0.00067 -0.00519 0.01206 -0.07492 -0.00837 -0.00382 0.00196 0.00045 0.00034 -0.00003 0.00060 -0.01438 -0.00464 -0.01600 0.01211 -0.02737 -0.00728 -0.00941 0.00000 -0.00871 0.00007 0.16191 0.00047 0.00057 -0.00430 -0.03086 -0.00157 -0.05682 -0.17997 0.06107 0.03353 -0.08479 0.00459 0.53040 0.14856 0.00120 0.06187 0.03793 0.45262 0.02747 0.12498 -0.00162 0.53889 0.00237 0.17972 -0.00016 -0.78621 0.76086 0.00404 0.14590 0.83379 0.33803 0.47787 -0.43171 0.00666 -0.55228 -0.13423 0.30589 0.03748 0.37416 -0.70012 -0.02183 -0.02163 -0.00173 0.02255 -0.09477 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00005 -0.00002 -0.00001 0.01660 -0.00002 0.10316 0.00041 -0.16904 -0.21658 -0.00202 -0.00004 -0.34911 0.00281 0.00092 -0.00009 0.00034 0.00103 0.03478 -0.00073 0.00186 -0.21677 0.00025 0.00039 0.00095 0.00011 0.00023 -0.02401 0.00075 -0.02711 0.00053 0.12992 -0.00062 0.00056 1.52274 0.02221 -0.00980 0.00022 -0.00419 -0.00075 -0.26306 0.00262 0.00016 -0.00389 0.00035 -0.00112 -0.00244 -0.00026 0.00017 0.00006 -0.00008 -0.00021 0.00000 0.59306 0.00005 -0.00040 -0.00001 -0.05825 -0.08528 -0.00203 0.07273 0.03237 0.00015 -0.01322 -0.00002 0.00842 -0.00001 -0.00864 -0.00006 0.00020 -0.01819 0.01390 -0.00058 -0.05578 0.00620 0.03235 -0.05264 -0.04294 0.00082 0.01737 -0.00041 0.00000 0.02189 -0.03113 -0.01252 0.00765 -0.00046 0.00002 0.01465 0.00000 0.00556 0.00005 0.01775 0.00424 -0.00064 0.03202 -0.01970 -0.02271 -0.01136 -0.03080 0.00064 -0.04875 0.00616 -0.07821 -0.08319 -0.06819 -0.01555 -0.01279 -1.03749 0.90961 1.09469 0.00272 0.00001 0.44318 0.00006 -0.00026 0.00007 -0.07453 -0.10958 -0.00243 0.09391 0.04199 0.00043 -0.01738 -0.00003 0.01109 -0.00001 -0.01124 -0.00008 0.00026 -0.02389 0.01811 -0.00076 -0.07301 0.00804 0.04188 -0.06994 -0.05560 0.00106 0.02280 0.00108 -0.00001 0.02742 -0.04377 -0.01678 0.01148 0.00095 0.00002 0.02121 -0.00001 0.00960 0.00007 0.02615 0.00569 -0.00097 0.04784 -0.03056 -0.03346 -0.01840 -0.04770 0.00101 -0.07421 0.00970 -0.12994 -0.14101 -0.11764 -0.02644 0.00817 1.13287 -0.99628 -1.19973 -0.00399 -0.00008 0.01415 -0.00012 -0.00015 -0.00028 0.21079 0.31627 0.00383 -0.27703 -0.12738 -0.00726 0.05738 0.00009 -0.03182 0.00006 0.03198 0.00020 -0.00087 0.07713 -0.04374 0.00210 0.19859 -0.02058 -0.10019 0.21702 0.13233 -0.00262 -0.05764 -0.04736 0.00030 -0.03593 0.21595 0.08391 -0.07918 -0.04534 0.00002 -0.11966 0.00035 -0.08005 -0.00037 -0.15364 -0.03126 0.00643 -0.28802 0.22816 0.21031 0.17636 0.37853 -0.00814 0.49050 -0.08063 1.17192 1.41735 1.32789 0.28731 0.00839 -0.27987 0.26268 0.31806 0.00717 -0.00006 -0.01349 -0.00021 0.00195 0.00084 0.16802 0.21839 0.02072 -0.23371 -0.14245 0.06078 0.05652 0.00007 -0.02610 -0.00024 0.07188 0.00081 -0.00093 0.10529 -0.23518 0.01033 1.01628 0.00496 -0.85903 0.75216 1.08455 -0.01931 -0.34829 0.56921 -0.00295 -1.20913 -0.57379 -0.82450 0.46012 0.05707 -0.00140 0.26661 0.00001 0.00360 0.00071 -0.08437 0.11995 0.00047 -0.32972 -0.75561 -0.60243 -0.67594 -0.62302 0.01166 -0.35449 0.61440 -2.09586 -3.28957 -4.20125 -0.82885 -0.02772 0.33271 -0.35804 -0.55035 -0.01238 0.00006 0.00017 0.00001 -0.00018 0.00043 -0.00953 0.08517 -0.07269 0.19278 -0.24911 0.11744 0.10438 -0.00050 0.35466 -0.00031 -0.03458 0.00011 -0.00095 0.02380 0.14819 -0.00062 0.07232 -0.20264 -0.01135 0.01908 0.31763 -0.00352 0.31917 -0.20654 -0.00068 0.23475 -0.31599 0.08175 0.34835 -0.18608 0.00263 -0.43293 -0.00183 0.06401 -0.00014 -0.36165 -0.46358 -0.00379 0.29527 0.05586 -0.23236 -0.04136 -0.02421 0.00054 0.03202 -0.36742 0.00050 -0.00759 0.02022 -0.02418 -0.02106 0.00554 -0.00179 0.00404 -0.00423 -0.00005 0.00020 -0.00005 -0.00008 -0.00033 0.04933 0.02364 -0.02624 0.05749 0.25702 -0.24896 0.35499 -0.00006 0.15807 0.00054 0.11443 0.00020 0.00033 0.01437 -0.13734 -0.00039 -0.12548 -0.13065 0.31887 0.05118 0.31132 -0.00561 -0.13702 -0.09864 -0.00045 -0.20127 0.39334 0.05247 0.10700 -0.11467 0.00001 -0.18208 0.00024 0.03429 0.00032 -0.10882 0.52516 -0.00561 0.23550 -0.37355 -0.60546 -0.15712 0.14010 -0.00251 -0.16693 0.05509 0.05174 0.11091 0.04644 0.04696 0.01637 0.00238 0.00354 0.00377 0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00017 -0.00051 0.00034 -0.00024 0.22826 0.00059 0.19618 -0.00075 -0.21420 0.58912 0.00720 -0.00117 -0.29708 0.00246 0.00086 -0.00029 0.00023 0.00220 0.10859 -0.00154 -0.00060 -0.22548 0.00207 -0.00007 -0.00073 -0.00006 0.00038 -0.45370 -0.00282 0.58238 0.00397 0.50396 -0.00086 -0.00137 -0.20362 -0.00394 0.00133 -0.00033 0.00067 0.00046 0.03543 0.00040 0.00000 0.00041 -0.00073 -0.00004 -0.00049 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00018 0.00022 0.00004 0.00225 -0.00175 -0.03149 0.00758 -0.01247 0.01067 -0.02877 0.01988 0.06190 -0.00013 0.05976 0.00003 -0.07702 -0.00067 0.00069 -0.13689 0.04824 -0.00106 0.22425 -0.42178 0.17286 0.10322 0.73369 -0.00627 1.13545 -1.21468 0.00060 0.53755 -0.53303 -0.27345 -0.49516 0.37569 -0.00398 0.93429 0.00078 0.17686 0.00327 1.78101 2.40417 0.01269 -0.97946 -0.10868 1.65252 0.46959 -0.52954 0.01028 -0.77727 1.52500 1.33014 0.53443 -1.19124 0.36591 0.07887 -0.12470 0.01813 -0.09224 0.03856 -0.00021 -0.00244 0.00023 0.00101 -0.00020 0.00379 -0.01171 0.02393 0.01734 0.03946 -0.00737 0.10610 0.00003 0.07526 0.00002 -0.01332 -0.00020 -0.00023 0.03906 -0.01739 -0.00223 -0.45620 -0.16903 0.81902 -0.03112 0.94281 -0.01602 -0.44480 -0.10563 -0.00294 -1.40467 -0.20413 -0.20913 -0.28427 0.58110 -0.00259 0.26780 0.00121 -0.50251 -0.00149 -0.08529 -2.73243 0.03550 -1.47215 1.35547 1.93344 1.24256 -1.40768 0.02106 -0.51618 0.61048 0.18137 -1.19579 -1.53808 0.22096 0.01022 0.00429 -0.07459 -0.14135 0.04420 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.08998 0.00015 0.07201 -0.00048 -0.09696 0.36455 0.00416 -0.00058 -0.25455 0.00264 0.00060 -0.00044 0.00108 0.00487 0.28656 -0.00161 -0.00098 -0.24056 0.00194 -0.00020 -0.00001 0.00025 -0.00113 0.27615 0.00354 -0.98631 -0.00662 -1.50380 0.00415 0.00536 0.87499 0.01760 -0.00476 0.00228 -0.00325 -0.00163 -0.11666 -0.00097 -0.00089 -0.00237 0.00478 -0.00033 0.00319 -0.00004 -0.00006 0.00025 -0.00001 0.00034 0.00000 0.00041 -0.00108 0.59309 0.00001 -0.03401 -0.08063 0.02613 -0.08805 -0.01583 -0.00889 0.01652 -0.00002 -0.00148 0.00000 0.00234 0.00003 -0.00037 0.03535 0.02125 0.00006 0.03541 -0.07470 -0.00022 -0.00285 0.02694 -0.00044 -0.00197 -0.01769 -0.00003 0.00263 0.00113 0.00275 -0.00315 0.00610 0.00008 -0.01987 -0.00012 0.00573 -0.00003 -0.00557 -0.00654 0.00007 -0.01574 -0.00140 0.02047 0.02949 0.08368 -0.00127 -0.04220 0.01104 -0.08712 -0.02050 0.08052 0.00195 -0.00603 -1.23728 0.09373 -1.24983 0.00113 0.00000 0.00035 -0.00078 0.44325 0.00005 -0.04341 -0.10339 0.03343 -0.11330 -0.02046 -0.01172 0.02130 -0.00003 -0.00208 -0.00001 0.00314 0.00004 -0.00048 0.04647 0.02798 0.00008 0.04609 -0.09673 -0.00062 -0.00339 0.03505 -0.00057 -0.00271 -0.02186 -0.00003 0.00437 0.00284 0.00577 -0.00426 0.00588 0.00011 -0.02817 -0.00017 0.00868 -0.00005 -0.00654 -0.00980 0.00012 -0.02529 -0.00188 0.02956 0.04342 0.12900 -0.00196 -0.06451 0.01847 -0.14449 -0.03497 0.13910 0.00449 0.00363 1.34953 -0.10253 1.36825 -0.00168 -0.00002 -0.00027 -0.00033 0.01352 -0.00053 0.12082 0.29646 -0.09468 0.33268 0.05827 0.04144 -0.05850 0.00008 0.01422 0.00002 -0.01333 -0.00016 0.00153 -0.15031 -0.08978 -0.00030 -0.12254 0.23876 0.01112 -0.00396 -0.08897 0.00147 0.01079 0.02252 0.00007 -0.04500 -0.05669 -0.08191 0.00694 0.05189 -0.00072 0.14567 0.00076 -0.05914 0.00030 0.00856 0.06876 -0.00088 0.19586 0.00142 -0.15638 -0.26286 -0.94829 0.01456 0.42907 -0.15067 1.29275 0.31124 -1.54553 -0.07699 0.02435 -0.31544 0.03241 -0.35092 0.00293 0.00022 0.00250 0.00068 -0.01119 0.00162 0.10106 0.22474 -0.08620 0.29101 0.07390 -0.00389 -0.09593 0.00010 -0.00688 0.00003 0.03786 0.00031 0.00116 -0.09145 -0.09894 0.00028 -0.59517 1.61348 -0.13426 0.24321 -0.56824 0.00876 -0.02002 0.77248 0.00088 0.29075 0.40884 0.37753 0.42112 -0.73825 0.00253 -0.34779 0.00074 0.09352 -0.00039 -0.46028 -0.39154 -0.00996 0.37776 -0.09482 -0.63204 0.11097 2.23876 -0.03573 -0.10958 -0.62041 -2.42080 -0.05980 4.21229 0.01461 -0.07580 0.34224 0.00641 0.54001 -0.03423 0.00000 -0.00007 0.00005 -0.00131 0.00007 -0.06194 -0.11820 0.02545 0.02118 0.11855 0.01363 -0.21377 -0.00042 -0.28746 0.00011 -0.06919 -0.00069 0.00356 -0.33213 -0.18725 0.00149 0.16325 -0.07043 0.03499 0.24015 0.38275 -0.00482 0.14874 0.04780 0.00016 0.25871 0.23881 0.42124 -0.17204 -0.27744 0.00225 -0.55270 0.00017 -0.22750 0.00061 -0.01865 -0.03402 0.00262 -0.16318 0.02989 0.09171 -0.04276 -0.34092 0.00475 -0.01546 0.17480 -0.07730 -0.18958 -0.08848 0.01075 -0.00366 0.00260 -0.00608 -0.00385 0.00163 -0.00003 0.00005 0.00001 0.00110 0.00006 0.00510 0.01420 -0.01730 0.12173 0.18132 -0.06590 -0.09722 0.00104 -0.23271 -0.00039 0.01289 0.00086 -0.00533 0.49615 0.21559 0.00049 0.02474 0.19276 0.02439 0.13468 0.21040 -0.00337 0.19949 -0.11631 0.00036 0.15017 0.03860 -0.06739 -0.36597 0.59525 -0.00034 -0.18714 -0.00366 0.34135 -0.00154 -0.24069 -0.14396 0.00174 -0.11940 -0.02118 -0.31009 -0.19471 -0.16645 0.00325 0.09955 0.00111 -0.03596 -0.06364 0.06143 0.03226 -0.00298 -0.00569 0.00015 -0.00370 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00023 0.00007 -0.00020 -0.00002 -0.00010 -0.00009 0.52119 0.00053 -0.18440 0.00015 0.06434 -0.11596 -0.00264 -0.00045 -0.03643 0.00067 -0.00038 0.00040 -0.00017 -0.00936 -0.58539 0.00355 0.00051 0.06474 -0.00066 -0.00022 0.00036 0.00055 -0.00156 -0.31475 -0.00259 0.31388 0.00208 -0.57447 0.00125 -0.00024 0.18765 0.00219 -0.00048 -0.00030 0.00053 0.00951 0.60721 0.00002 0.00017 -0.00008 0.00039 -0.00014 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00009 -0.00142 -0.00080 0.00244 -0.00122 -0.00842 -0.00616 0.01035 -0.00374 0.01862 0.02072 -0.03005 -0.00008 -0.05997 0.00002 -0.04989 -0.00046 0.00233 -0.22931 -0.12125 0.00196 0.23176 -0.17613 0.16114 0.38879 0.97627 -0.01276 0.35859 -0.50450 -0.00120 -0.02530 -0.31944 -0.91582 0.65187 0.51534 -0.00368 1.22725 -0.00053 0.53217 -0.00172 0.59779 0.26643 0.00030 0.07169 0.04649 0.66710 0.27282 0.10974 0.00072 -0.36178 0.15872 0.28970 0.24381 -1.51367 -0.19181 0.05330 -0.02022 0.00444 -0.14492 0.00026 0.00003 -0.00039 -0.00001 -0.00114 -0.00027 0.00200 0.01963 -0.01123 0.01839 0.04304 -0.03009 -0.00763 0.00023 -0.07009 -0.00007 -0.00198 0.00028 -0.00250 0.24135 0.13222 0.00097 0.10673 0.36866 -0.10431 0.37634 0.50244 -0.00748 0.59930 -0.34328 0.00026 0.25740 -0.31082 -0.13719 0.79946 -0.90702 0.00131 0.68093 0.00412 -0.17134 0.00593 1.06249 1.50360 -0.00499 0.10305 -0.15556 0.80880 0.10110 0.26825 -0.00368 -0.13342 0.34426 -0.19767 0.09399 -0.02431 -0.00715 0.01227 0.03252 -0.00993 0.01200 0.00160 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.11160 0.00012 -0.05483 0.00007 0.00946 -0.04203 -0.00114 -0.00056 -0.13487 0.00169 -0.00047 0.00077 -0.00073 -0.01854 -1.18210 0.00673 -0.00053 0.40316 -0.00222 -0.00065 0.00035 -0.00090 0.00258 1.01061 0.00589 -0.47954 -0.00403 2.36552 -0.00459 0.00054 -0.72935 -0.01430 0.00263 -0.00115 0.00080 -0.01281 -0.85158 0.00055 0.00105 0.00291 -0.00286 -0.00252 -0.00216 0.00005 -0.00014 -0.00009 -0.00024 -0.00020 0.00000 -0.00005 0.59304 0.00108 -0.00001 -0.03620 0.01108 -0.11706 -0.04091 0.02029 0.00721 -0.00498 0.00000 -0.00591 -0.00001 -0.00819 0.00006 -0.00011 0.00660 -0.02110 -0.00062 -0.05830 -0.02002 -0.05255 0.00646 -0.01111 0.00030 0.02850 -0.01765 -0.00008 -0.01482 0.01351 -0.00513 0.02184 0.00941 0.00009 -0.01963 -0.00002 -0.00291 -0.00003 0.00711 -0.00232 0.00026 -0.02139 -0.00583 -0.03555 0.07475 -0.02782 0.00021 0.03623 0.01766 -0.07250 0.09081 -0.03701 -0.02189 -0.01333 -0.70345 -1.50539 0.58380 0.00437 0.00002 -0.00002 0.44318 0.00084 0.00007 -0.04625 0.01425 -0.15049 -0.05293 0.02634 0.00916 -0.00653 0.00001 -0.00784 -0.00001 -0.01060 0.00008 -0.00014 0.00870 -0.02754 -0.00081 -0.07604 -0.02618 -0.06878 0.00817 -0.01544 0.00041 0.03680 -0.02167 -0.00011 -0.01869 0.01869 -0.00646 0.03137 0.01326 0.00011 -0.02662 -0.00004 -0.00236 -0.00005 0.01044 -0.00453 0.00037 -0.03217 -0.00887 -0.05559 0.11150 -0.04228 0.00030 0.05735 0.02820 -0.12130 0.15599 -0.06323 -0.03684 0.00850 0.76739 1.64726 -0.63920 -0.00642 -0.00014 -0.00016 0.01407 -0.00029 -0.00032 0.12915 -0.04093 0.43238 0.15629 -0.07918 -0.02373 0.01993 0.00000 0.02504 0.00007 0.02775 -0.00027 0.00037 -0.02571 0.07476 0.00216 0.19862 0.06803 0.18421 -0.01495 0.06696 -0.00130 -0.08313 0.01891 0.00048 0.03366 -0.08801 0.02845 -0.16016 -0.05505 -0.00040 0.10430 0.00051 -0.02308 0.00035 -0.04581 0.07147 -0.00156 0.19313 0.06819 0.40978 -0.69424 0.28633 -0.00177 -0.46128 -0.22767 1.15804 -1.62518 0.67436 0.38951 0.01145 -0.17597 -0.42110 0.16725 0.01300 0.00020 0.00018 -0.01271 0.00093 0.00114 0.11700 -0.03154 0.33411 0.12809 -0.07468 -0.06549 0.03875 -0.00015 0.02911 -0.00019 0.07806 -0.00015 0.00156 -0.06610 0.26672 0.01150 1.18290 0.44432 1.03774 -0.19394 -0.12630 -0.00222 -0.74462 0.88611 0.00113 0.81635 0.41004 -0.69945 0.22949 -0.07154 0.00214 0.00621 -0.00019 -0.06589 -0.00177 -0.48175 -0.54074 -0.01079 0.52572 -0.46793 -0.73344 0.61844 -0.12734 -0.00134 1.35377 0.06278 -2.91337 3.87066 -1.64005 -1.06115 -0.04652 0.23250 0.57902 -0.24469 -0.03539 -0.00006 -0.00004 0.00011 -0.00005 -0.00053 0.04338 -0.00124 0.03106 -0.07278 0.27652 0.17289 -0.24394 -0.00021 0.33735 0.00074 0.06584 0.00080 0.00031 -0.01352 0.13608 0.00012 -0.08063 -0.03117 -0.18251 -0.09306 0.36724 -0.00741 -0.17768 0.00972 0.00052 0.12558 0.02552 0.02629 -0.60373 -0.29433 -0.00123 0.40322 0.00170 -0.09913 -0.00031 -0.02861 -0.05447 -0.00465 0.40847 0.15546 -0.27204 0.27025 0.08696 -0.00161 0.36194 -0.09470 -0.09057 -0.14787 0.06416 0.02915 0.02566 0.00415 -0.00214 0.00177 0.00392 -0.00003 -0.00010 0.00002 0.00000 -0.00028 0.02805 -0.02251 0.00018 0.01017 0.08471 0.42255 0.27747 0.00036 -0.17383 0.00022 0.10580 -0.00012 0.00071 -0.03852 0.10280 -0.00048 -0.15010 -0.10280 0.09782 0.40006 -0.10842 0.00039 -0.19174 -0.05136 0.00013 0.11051 -0.21936 -0.02376 -0.17300 -0.29106 -0.00051 0.16316 -0.00134 0.24008 -0.00059 -0.35377 -0.03658 0.00113 -0.31598 -0.75722 0.21852 0.16712 -0.17504 0.00287 0.01571 -0.12272 0.00040 -0.07560 -0.00267 0.03557 0.01370 0.00201 -0.00456 -0.00329 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00008 -0.00044 -0.00042 0.00032 0.04137 -0.00063 0.29705 -0.00078 0.60768 -0.03796 -0.00209 0.00128 -0.28361 0.00241 0.00107 0.00015 0.00052 0.00046 0.03257 -0.00098 -0.00022 -0.25291 -0.00127 -0.00027 0.00030 -0.00165 0.00094 0.68806 -0.00002 0.56247 0.00496 -0.17058 0.00083 0.00001 -0.11377 -0.00111 0.00025 0.00069 -0.00039 -0.00039 -0.02740 -0.00053 -0.00009 0.00040 0.00080 -0.00015 -0.00037 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00019 -0.00028 -0.00193 0.00092 0.00100 0.01921 -0.00637 -0.00726 -0.02439 0.05363 0.02904 -0.08427 -0.00011 0.08326 0.00014 0.06092 0.00065 0.00052 -0.01056 0.09429 0.00044 -0.20694 0.03520 -0.24630 -0.41316 0.89535 -0.02121 -1.09757 1.04931 0.00189 0.88496 -0.48943 -0.34855 1.14200 0.96357 0.00390 -0.40053 -0.00045 -0.05635 -0.00222 -0.15347 0.28525 0.01342 -1.22182 -0.90795 0.74645 -0.70957 -0.05992 0.00091 -0.54205 1.03587 -0.03700 1.00514 -0.99557 -0.51601 -0.04493 0.00771 0.08408 -0.08426 -0.02880 -0.00024 0.00108 -0.00137 0.00013 -0.00009 0.00096 0.01192 -0.01507 -0.01084 0.02812 0.07714 0.08835 0.00002 -0.03687 -0.00001 -0.02539 0.00016 -0.00072 0.04308 0.03354 -0.00102 -0.24304 -0.30976 0.42719 1.17563 -0.44622 0.00133 -0.79474 0.10210 0.00162 1.05608 -0.10204 -0.08540 0.13623 0.87053 0.00197 -0.32277 0.00421 -0.86127 0.00157 1.30735 0.25640 -0.01201 1.83286 2.65510 -0.94391 -0.43889 0.15646 -0.00147 -0.58277 -1.40609 -0.62545 1.49163 0.28591 0.40106 0.00253 0.00190 0.09789 0.01757 0.04868 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00009 -0.00004 0.00010 0.01046 -0.00017 0.12061 -0.00048 0.37965 -0.00007 -0.00100 0.00067 -0.31168 0.00296 0.00120 0.00061 0.00088 -0.00029 0.00455 0.00022 -0.00121 -0.11290 -0.00163 0.00084 -0.00006 0.00089 -0.00256 -0.98239 0.00018 -1.05745 -0.00953 0.17931 -0.00098 -0.00021 0.55702 0.00623 -0.00116 -0.00120 0.00007 -0.00016 0.02278 0.00110 -0.00031 -0.00230 -0.00349 0.00010 0.00266 -0.00006 0.00015 -0.00025 0.00000 0.00028 0.00000 0.00001 0.00001 0.00000 0.60045 -0.08462 0.01985 -0.02287 0.03075 -0.07076 -0.01592 -0.01229 0.00005 -0.00857 0.00017 0.03975 0.00001 -0.00016 0.01576 0.00755 0.00055 0.02071 0.00984 0.00308 0.01047 0.03151 -0.00103 -0.07953 0.01251 -0.00006 -0.01130 0.02045 0.07542 -0.02506 -0.02137 -0.00025 0.01451 -0.00091 0.10763 0.00017 0.06288 -0.00391 -0.00038 0.01879 -0.00767 -0.00380 0.03287 0.00633 -0.00007 -0.01357 -0.00604 0.02534 0.00208 -0.01163 0.00853 -1.76079 0.01694 0.00438 -0.00755 0.00497 0.00009 0.00009 0.00010 0.00005 0.43431 -0.10626 0.02489 -0.02880 0.03888 -0.08998 -0.02039 -0.01599 0.00007 -0.01114 0.00022 0.05204 0.00002 -0.00021 0.02094 0.01007 0.00070 0.02716 0.01155 0.00399 0.01318 0.04127 -0.00135 -0.10496 0.01653 -0.00009 -0.01570 0.02651 0.11961 -0.03066 -0.02634 -0.00037 0.02150 -0.00139 0.16578 0.00028 0.10400 -0.01262 -0.00069 0.03046 -0.01530 -0.00909 0.05323 0.01006 -0.00011 -0.01996 -0.00827 0.03669 0.00346 -0.02263 0.02135 1.92495 -0.02568 -0.00660 0.01132 -0.00848 -0.00005 -0.00040 -0.00042 -0.00039 0.01676 0.31324 -0.07590 0.08245 -0.11703 0.28285 0.06668 0.05458 -0.00024 0.03933 -0.00073 -0.19008 -0.00001 0.00076 -0.07047 -0.03478 -0.00147 -0.07887 0.02040 -0.00394 -0.02060 -0.09575 0.00306 0.22009 -0.03614 0.00057 0.05832 -0.07937 -0.97560 0.05517 0.04846 0.00243 -0.15402 0.00990 -1.21396 -0.00224 -0.94350 0.20102 0.00778 -0.27253 0.21615 0.10997 -0.47211 -0.15915 0.00192 0.14403 0.06423 -0.48494 -0.00641 0.10413 -0.22366 -0.41138 0.03943 0.00762 -0.00926 -0.00502 0.00276 0.00497 0.00552 0.00031 -0.00876 0.02755 -0.03333 -0.00741 -0.03052 0.13513 0.00756 0.04028 0.00001 -0.02942 -0.00008 -0.11052 -0.00087 0.00146 -0.19910 -0.08421 -0.01185 -0.01798 -0.61457 -0.29900 -0.27587 -1.00934 0.03782 3.66169 -1.45556 0.00083 0.11989 0.05526 2.12055 -0.73787 -0.62164 -0.00864 1.45039 -0.01039 2.21064 0.00539 1.31360 2.74024 -0.01563 0.62239 -0.45928 0.25779 1.42184 0.54396 -0.00714 -0.49003 0.05407 3.55678 -0.64696 2.45136 -0.63161 0.33093 -0.28661 -0.11341 0.27276 -0.18299 -0.00001 0.00035 -0.00013 -0.00005 0.00008 0.02515 0.07290 -0.13932 -0.14641 0.01389 -0.36520 0.13357 0.00001 -0.20019 -0.00011 -0.03885 -0.00042 0.00166 -0.14490 -0.02075 0.00002 -0.00100 0.05334 0.21492 -0.19530 0.10943 -0.00168 -0.04693 0.16592 0.00051 0.34282 -1.06235 0.14552 -0.34381 -0.12320 -0.00107 0.04723 -0.00004 -0.02730 0.00040 0.00621 0.25729 -0.00292 0.15057 -0.00772 -0.13646 -0.06739 0.02723 -0.00058 0.16095 -0.11707 -0.09349 0.40193 0.27191 -0.00625 -0.00491 -0.00325 0.01789 0.01554 -0.00099 0.00007 -0.00004 0.00000 0.00000 0.00043 0.10041 -0.17091 -0.19964 0.12746 -0.19490 0.00883 0.05005 -0.00008 0.00875 -0.00088 -0.37974 0.00010 -0.00115 0.09644 0.04274 0.00039 0.08281 -0.04953 0.07392 0.14292 0.13994 -0.00245 -0.07816 0.25610 0.00110 -0.04745 0.13679 0.73362 0.07957 0.37743 -0.00255 0.73360 0.00621 -0.47198 -0.00201 -0.44700 0.08566 -0.00086 -0.01366 -0.14549 -0.10851 -0.03909 0.03869 -0.00089 0.09157 0.03291 -0.08210 -0.05623 0.00795 -0.45496 -0.01894 0.00253 -0.00049 -0.00154 -0.02732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00019 -0.00004 -0.00006 0.00000 -0.00002 0.00002 0.11665 -0.00003 0.48364 -0.00100 -0.06977 -0.03397 -0.00002 0.00001 0.75228 -0.00607 -0.00289 0.00000 -0.00118 -0.00559 -0.25182 0.00522 0.00125 -0.70882 0.00136 -0.00006 0.00083 0.00036 0.00077 -0.01292 0.00135 -0.19019 -0.00218 0.07339 -0.00059 0.00079 0.03411 0.00025 -0.00007 0.00016 0.00018 0.00092 0.05131 -0.00013 0.00011 0.00095 -0.00012 0.00092 -0.00067 -0.00007 -0.00005 -0.00002 0.00006 -0.00006 0.00043 0.00414 -0.00463 0.00163 -0.00037 -0.00439 -0.00481 -0.00171 -0.00019 0.01919 -0.06662 0.00989 -0.00012 -0.02144 -0.00003 0.00483 -0.00014 0.00108 -0.08722 0.16831 0.00062 0.16750 -0.21339 0.18696 0.11549 -0.39681 0.00089 -0.39086 0.10516 0.00613 3.40254 1.32499 -0.76811 0.76960 0.61209 0.00645 0.58219 0.00070 0.23566 -0.00241 0.40101 0.73976 -0.03491 2.27477 -0.19075 0.28239 -0.60369 0.71759 -0.00669 -0.26435 -0.60380 -0.16767 3.99063 0.03005 -0.46881 0.01375 -0.07297 0.34254 0.01699 -0.03560 0.00241 -0.00195 -0.00184 0.00016 0.00191 0.01027 0.00664 0.00945 0.01292 -0.03339 0.00330 -0.01244 -0.00001 0.00044 -0.00010 0.15740 0.00073 0.00020 0.06612 0.01706 0.00143 0.11652 -0.03791 -0.22001 -0.25249 0.26464 -0.00438 -0.13611 2.57416 0.00202 -0.22860 0.28366 -1.11868 0.29317 -0.47151 0.00408 -0.64528 -0.00464 0.77489 0.00070 -1.14460 -0.64895 -0.00314 -0.26691 -1.20103 -0.60373 -0.65997 0.80052 -0.01478 0.98402 0.28591 -0.76973 -0.25554 -0.73853 -2.20243 -0.08559 0.11146 0.02745 -0.10154 -0.22739 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00013 0.00001 -0.00005 0.00004 -0.00007 -0.00002 -0.00001 0.01896 -0.00005 0.11465 0.00006 -0.06249 -0.05960 -0.00056 -0.00007 0.48905 -0.00406 -0.00226 -0.00033 -0.00103 -0.00045 0.05439 0.00504 -0.00271 1.46475 -0.00159 -0.00101 0.00143 -0.00077 0.00020 0.29976 -0.00155 1.19864 0.01186 0.33409 0.00044 0.00080 -1.40363 -0.02039 0.00717 -0.00042 0.00501 0.00025 0.07494 -0.00176 0.00050 0.00759 -0.00134 0.00330 -0.00376 0.00038 -0.00040 -0.00011 0.00031 -0.00058 -0.00005 0.00008 0.00002 -0.00011 -0.00019 0.03828 0.07192 0.01076 -0.10834 -0.14541 0.10076 -0.15402 0.00019 -0.11308 -0.00022 -0.06343 -0.00015 -0.00053 0.05536 0.08977 -0.00079 -0.07463 0.02800 0.13549 -0.05205 0.03463 -0.00005 0.06998 0.07416 0.00009 -0.02934 -0.02983 -0.11764 -0.06152 -0.12835 0.00002 0.10467 0.00186 -0.19403 0.00045 0.02423 -0.24439 -0.00092 0.17069 -0.21480 -0.55280 0.21419 -0.27738 0.00349 -0.98113 0.54113 0.31184 0.29749 0.29277 0.18636 0.00985 0.00186 0.00040 0.00727 0.00781 0.00031 0.00022 0.00003 0.00055 0.00042 -0.00615 0.00048 0.02809 -0.01719 -0.07373 0.07346 -0.08770 0.00013 -0.04777 -0.00025 -0.06214 -0.00027 -0.00077 0.08119 0.14522 -0.00734 -1.02839 -0.21138 1.51787 -0.41224 0.90510 -0.01386 -0.14134 0.05353 -0.00241 -1.23260 0.11533 -0.28520 -0.09884 0.09679 -0.00123 -0.03945 0.00023 -0.17887 0.00069 -0.07872 -1.61107 0.02634 -1.20955 1.13710 1.94459 0.89009 -0.51938 0.00711 0.83931 -0.18524 0.24268 -0.59958 -0.66217 -0.17133 -0.01768 -0.04728 0.00880 -0.02897 -0.00904 0.00003 -0.00019 -0.00018 0.00005 -0.00026 0.02370 0.06387 -0.02369 0.11488 0.06921 0.00065 -0.06948 -0.21014 -0.08962 0.08754 -0.01040 -0.04236 0.09587 0.05152 0.01945 -0.05256 0.04251 -0.08869 -0.01285 -0.03702 -0.03678 -0.09106 -0.03232 -0.03375 0.05803 -0.02577 -0.05114 0.02957 -0.11732 0.02712 0.16170 -0.15409 -0.07003 -0.16300 0.17848 -0.12442 0.02631 0.12346 0.07508 -0.04681 0.17610 0.33673 0.62330 0.95002 -0.30413 -0.12211 0.19932 0.10933 -0.63915 -0.09393 0.01255 0.00595 0.00317 -0.01581 -0.00191 -0.00019 0.00010 0.00051 0.00173 0.00046 -0.00056 -0.00790 -0.00279 0.02198 0.02242 0.00458 -0.04993 -0.13414 -0.06089 0.05838 0.00126 -0.04225 0.12199 0.02573 0.01190 -0.20898 0.21151 -0.92626 -0.08011 -0.44903 -0.44940 -1.48685 -0.48912 0.04268 0.41997 -0.51272 -0.04896 0.18662 -0.31227 0.16168 0.49530 -0.38582 -0.17625 -0.06590 0.99846 -0.47021 -0.54367 -0.49723 -0.10704 0.04023 -0.66391 -0.42585 -1.02934 -1.49381 0.50974 -0.06677 0.39829 -0.34098 0.05163 0.16966 -0.01897 -0.07636 -0.01843 -0.05419 0.01238 0.00003 -0.00019 -0.00018 0.00005 -0.00026 0.02370 0.06384 -0.02369 0.11489 0.06932 0.00048 -0.06950 0.21023 -0.08926 -0.08757 -0.01012 0.04246 -0.09691 0.04924 0.01991 0.05262 0.04173 -0.08913 -0.01297 -0.03707 -0.03387 0.09195 -0.03305 -0.03359 -0.05794 -0.02484 -0.05097 0.02908 -0.11708 0.02713 -0.16166 -0.15568 0.07107 -0.16177 -0.17874 -0.12375 0.02618 -0.12552 0.07481 -0.04642 0.17936 0.33551 0.59279 -0.96860 -0.30555 -0.12278 0.19908 0.10734 -0.63932 -0.09306 0.01255 0.00597 0.00311 -0.01580 -0.00187 -0.00019 0.00010 0.00050 0.00173 0.00046 -0.00053 -0.00792 -0.00278 0.02196 0.02243 0.00446 -0.04995 0.13416 -0.06059 -0.05841 0.00152 0.04217 -0.12244 0.02260 0.01283 0.20700 0.20726 -0.92763 -0.08158 -0.44800 -0.40168 1.49627 -0.50775 0.04239 -0.42147 -0.50847 -0.04704 0.18536 -0.31251 0.16213 -0.49562 -0.39039 0.17345 -0.06292 -0.99980 -0.46724 -0.54669 0.50223 -0.09102 0.03745 -0.66582 -0.42512 -0.98340 1.52259 0.51012 -0.06711 0.39586 -0.33457 0.05242 0.17105 -0.01897 -0.07631 -0.01819 -0.05420 0.01259 -0.00007 0.00007 0.00006 -0.00014 -0.00018 0.02374 -0.00434 0.11929 0.04773 -0.08086 -0.21424 -0.12126 -0.00017 0.08528 -0.00009 -0.06795 0.00018 -0.00059 0.03540 -0.04852 -0.00072 -0.06394 -0.07168 -0.06276 0.12480 0.00767 -0.00021 -0.00219 0.12586 0.00039 0.05158 0.02924 -0.13805 0.02282 0.21188 0.00063 -0.08772 0.00146 -0.20253 0.00033 0.17734 0.17122 0.00122 -0.06975 -0.43191 -0.01478 0.77161 -0.41788 0.00645 -0.03569 -0.89047 0.08451 -0.29555 0.33794 0.23265 0.00963 0.00253 -0.00100 0.01004 0.00937 0.00030 0.00048 0.00056 0.00040 0.00048 -0.00500 0.01551 0.01106 -0.00303 -0.03722 -0.12966 -0.07186 -0.00015 0.04854 -0.00015 -0.07106 0.00043 -0.00147 0.10154 -0.06880 -0.00693 -0.95123 -0.70180 -0.13534 1.60726 -0.37176 -0.00010 -0.71673 0.31109 0.00190 1.10135 -0.25365 -0.34444 0.08910 0.45913 0.00241 -0.22479 0.00092 -0.26263 0.00082 0.73141 0.20231 -0.00863 1.27082 2.04079 -0.48625 -1.30410 0.65666 -0.00870 -0.67113 0.04284 0.05399 0.77740 -0.05815 -0.12724 -0.02213 -0.03385 -0.00884 0.01672 -0.00809 0.00000 -0.00019 0.00015 -0.00010 -0.00008 0.02613 -0.01395 0.11068 0.06840 -0.10471 0.03338 0.17687 0.00021 -0.18750 -0.00002 0.02694 -0.00001 0.00028 -0.02069 -0.01296 -0.00075 -0.10172 0.01401 -0.09504 -0.08819 0.04684 -0.00126 -0.08323 -0.04239 0.00007 0.17276 -0.05184 -0.07360 0.19767 0.08834 0.00137 -0.08824 0.00003 -0.03049 -0.00110 -0.07299 0.07411 0.00111 0.09813 0.19574 -0.30822 0.72901 0.13158 -0.00329 0.56428 0.77263 0.29729 -0.70284 0.06338 -0.00831 0.00419 0.00601 -0.01250 -0.00202 -0.00280 0.00005 0.00052 0.00071 0.00078 0.00080 0.00527 -0.01450 0.00883 0.01627 -0.05074 0.01309 0.06735 0.00010 -0.12287 -0.00007 0.05999 0.00003 0.00063 -0.03973 -0.01401 -0.00409 -0.61232 0.00103 -1.13996 -1.18374 1.17331 -0.02205 -0.32648 0.30225 0.00156 0.74787 0.22896 -0.21708 0.53071 0.40366 0.00227 0.22321 0.00086 0.11600 -0.00233 -0.33105 0.27362 0.00751 -1.15511 -1.63363 1.31461 -1.13055 -0.06642 0.00351 -1.00723 0.20575 0.59442 0.66759 -0.38795 -0.18126 -0.03404 -0.06739 -0.01521 -0.00157 -0.01776 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.13252 0.85923 0.97251 0.84177 1.29216 1.01244 1.07963 0.46783 0.22831 0.41368 1.15911 0.83138 0.82236 0.66871 0.88200 0.96695 1.25498 0.12756 0.15277 0.51706 1.15939 0.83111 0.84795 0.75911 0.92490 1.13697 0.97727 0.27874 0.39424 0.19500 1.15908 0.83143 0.81968 0.71206 0.95778 0.97519 1.22115 0.20838 0.18026 0.57077 1.17455 0.81461 0.79954 0.11824 0.84583 0.86412 0.76892 0.12345 0.06339 0.16164 0.49624 0.19546 0.49792 0.19938 0.49789 0.19930 0.49398 0.20320 0.48755 0.17141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N N N C H H H H H -0.300070 -0.382880 -0.504676 -0.635767 0.265723 0.308299 0.302705 0.302814 0.302818 0.341034 0.00000 -4.81042414e-01 -1.26591085e+00 -7.45409581e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2227 -3.2176 -0.0019 3.4421 -24.9808 -29.3522 -30.0497 6.0739 -0.0175 0.0013 3.1468 -1.2247 -1.9222 6.0739 -0.0175 0.0013 -31.9897 1.0168 0.0182 -8.4473 15.4845 -0.0047 1.9911 8.9419 0.0130 0.0201 -318.3491 -123.5299 -31.6862 43.6630 -0.1944 17.0868 -0.0276 -0.0518 -0.0163 -82.2251 -57.9863 -32.2893 0.0199 -0.0187 2.2842 0 -280.2393733 9.458E-9 8.869E-4 2.3395794,-0.910505,-1.4290744,4.5157968,-0.0130334,0.0009522 C01 [X(C1H5N3O1)] -0.4810424 -1.2659109 -0.0007454 @ -0.000112253 0.000241319 -0.000275426 -0.002988364 -0.000178656 -0.000136405 0.002775480 0.001763933 -0.000116149 0.000754042 0.000268683 -0.000149975 0.000283609 -0.000424567 0.000683663 0.000408292 -0.000412633 -0.000021208 -0.000570110 -0.000679314 -0.000301760 -0.000659103 -0.000668001 0.000362535 0.000140075 0.000031905 -0.000031052 -0.000031669 0.000057331 -0.000014224 70.03020000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000005196 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(CH5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 70.03020000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28500.inp" -scrdir="/scratch/" chk=000005196-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 000005196 1 2 3 4 5 6 7 8 9 10 16 14 14 14 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 (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| 0.002975 0.000885 0.016090 0.004917 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.542959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 180.0744184171 60 140 60 20 20 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 70.03020000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 2.339591 0.000000 2.826688 1.410185 0.000000 2.341339 2.358835 3.681124 0.000000 1.267238 1.404766 2.460650 1.395299 0.000000 3.261117 1.019360 2.066586 2.569940 2.133328 0.000000 2.849013 2.025232 1.029752 4.040081 2.762501 2.748325 0.000000 2.845694 2.025621 1.029703 4.039068 2.762052 2.749206 1.686487 0.000000 3.268238 2.588753 3.998072 1.017510 2.137249 2.380797 4.464178 4.463748 0.000000 2.550328 3.275826 4.507546 1.016240 2.064093 3.580663 4.769385 4.767290 1.754157 0.000000 CH5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 70.03020000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 10.1784086 3.9953202 2.9165754 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= 820 NPrTT= 4215 LenC2= 810 LenP2D= 3263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 9.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -280.080662919147 -279.941552787152 0.139110131995 -280.179749713707 -0.238196926555 -280.228997652507 -0.049247938800 -280.237055847676 -0.008058195169 -280.239231777184 -0.002175929509 -280.239341179842 -0.000109402658 -280.239347873064 -0.000006693222 -280.239373356773 -0.000025483709 -280.239373220479 0.000000136294 -280.239373395848 -0.000000175369 -280.239373399638 -0.000000003790 -280.239373401535 -0.000000001897 -280.239373401551 -0.000000000016 -280.239373401555 -0.000000000004 -280.239373402 15 2.790299933331e+02 -1.017261651568e+03 2.779178664162e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587337. IVT= 30190 IEndB= 30190 NGot= 402653184 MDV= 400947630 LenX= 400947630 LenY= 400943589 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= 1830 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402653020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2558532. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.42D-15 3.03D-09 XBig12= 5.75D+01 4.69D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.42D-15 3.03D-09 XBig12= 3.38D+01 1.47D+00. 30 vectors produced by pass 2 Test12= 2.42D-15 3.03D-09 XBig12= 1.73D-01 9.71D-02. 30 vectors produced by pass 3 Test12= 2.42D-15 3.03D-09 XBig12= 1.11D-04 2.09D-03. 18 vectors produced by pass 4 Test12= 2.42D-15 3.03D-09 XBig12= 1.38D-08 1.85D-05. 2 vectors produced by pass 5 Test12= 2.42D-15 3.03D-09 XBig12= 4.00D-13 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 2.73D-15 Solved reduced A of dimension 140 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 35.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.266 -3.317 39.491 -0.008 -0.004 21.386 65.685 -5.763 78.712 -0.007 -0.032 29.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73.100S 2017-04-14T06:09:42.000+02:00 -18.72301 -14.04196 -14.01802 -14.01583 -10.02384 -0.95774 -0.88742 -0.82766 -0.71910 -0.56423 -0.51140 -0.48637 -0.45738 -0.44151 -0.36330 -0.34622 -0.22430 -0.21639 -0.21223 -0.20884 0.01178 0.03528 0.06533 0.09372 0.10657 0.14896 0.14980 0.18303 0.24426 0.30038 0.32211 0.37136 0.41082 0.43209 0.45423 0.47063 0.49460 0.50477 0.53040 0.57029 0.59732 0.64549 0.77792 0.78469 0.80748 0.84954 0.90497 0.92857 0.93500 0.98027 1.05192 1.10415 1.34815 1.40022 1.65241 22.33608 31.36845 31.44389 31.45801 41.54657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 O N N N C H H H H H -0.300073 -0.382881 -0.504681 -0.635765 0.265729 0.308300 0.302706 0.302814 0.302819 0.341033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N N N C -0.300073 -0.074581 0.100839 0.008086 0.265729 0.00000 4.57276731e-01 -1.27467649e+00 2.19406368e-04 4.52664192e+01 -3.31738941e+00 3.94913908e+01 -7.91044092e-03 -3.54959252e-03 2.13863242e+01 -11.4894 -7.3066 0.0005 0.0006 0.0009 8.7202 83.7925 149.4375 263.0172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.2797 149.2875 263.0164 345.6150 447.9308 470.4993 521.5294 646.0771 728.2418 776.7049 921.9429 1035.9879 1231.4818 1291.0137 1323.9491 1457.5310 1598.3379 1655.1152 1693.7710 3395.7612 3504.9674 3543.8667 3559.4191 3701.6900 1.0782 3.8557 3.7948 1.1430 3.1315 1.0924 1.1982 5.2102 6.0845 1.6198 2.6323 2.3247 4.0996 1.1541 1.7993 2.1087 1.2922 4.0905 1.0662 1.0429 1.0991 1.0486 1.0756 1.1039 0.0044 0.0506 0.1547 0.0804 0.3702 0.1425 0.1920 1.2814 1.9012 0.5757 1.3182 1.4700 3.6631 1.1333 1.8582 2.6394 1.9450 6.6021 1.8021 7.0856 7.9551 7.7592 8.0290 8.9123 9.7966 9.6340 26.9084 15.4464 7.1798 249.0384 321.5114 2.2254 2.4836 144.6700 4.8026 6.5260 4.0217 0.0040 114.2616 257.7442 92.4510 315.6025 16.6775 0.8162 0.7652 38.0250 10.1309 35.9905 8 7 7 7 6 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.54 0.22 0.42 -0.21 -0.22 -0.42 -0.21 0.00 0.00 -0.40 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.34 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 0.08 0.00 0.00 0.32 -0.34 0.06 -0.34 0.34 -0.06 -0.34 0.00 0.00 -0.41 0.00 0.00 -0.20 0.24 0.14 0.00 0.00 0.12 0.00 -0.13 -0.25 0.00 -0.10 -0.08 0.00 0.01 0.14 0.00 0.21 0.12 0.00 -0.39 -0.37 0.02 -0.39 -0.37 -0.02 -0.29 -0.10 0.00 0.01 -0.25 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.20 -0.15 -0.33 0.19 0.15 0.33 0.19 0.00 0.00 -0.79 0.00 0.00 0.01 0.19 -0.10 0.00 -0.14 -0.01 0.00 -0.19 0.01 0.00 0.14 0.16 0.00 -0.02 -0.11 0.00 -0.20 -0.02 0.00 -0.18 0.01 0.00 -0.18 0.01 0.00 0.60 0.19 0.00 -0.13 0.57 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.08 0.04 0.08 -0.06 -0.04 -0.08 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.98 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.80 0.12 0.22 -0.11 -0.12 -0.22 -0.11 0.00 0.00 -0.42 0.00 0.00 0.15 0.23 0.03 0.00 0.01 -0.22 0.00 0.22 0.01 0.00 -0.32 0.16 0.00 -0.22 -0.01 0.00 0.09 -0.21 0.00 0.34 0.03 0.00 0.35 0.04 0.00 -0.11 0.18 0.00 -0.46 0.36 0.00 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.61 0.00 0.00 0.55 -0.17 -0.16 0.06 0.17 0.16 0.06 0.00 0.00 0.32 0.00 0.00 -0.18 -0.02 -0.06 0.00 -0.04 0.07 0.00 0.17 0.07 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.00 0.01 0.07 0.00 -0.53 -0.41 0.11 -0.53 -0.40 -0.11 0.12 0.01 0.00 -0.09 0.12 0.00 -0.03 -0.11 0.00 0.14 0.25 0.00 -0.02 -0.08 0.00 -0.11 -0.05 0.00 -0.05 -0.07 0.00 0.31 0.28 0.00 0.25 0.17 -0.08 0.24 0.17 0.08 0.42 0.00 0.00 -0.41 0.41 0.00 -0.02 0.19 0.00 -0.05 -0.06 0.00 0.04 0.01 0.00 0.07 -0.20 0.00 -0.09 0.03 0.00 0.07 -0.06 0.00 0.04 -0.02 0.01 0.04 -0.02 -0.01 0.82 -0.15 0.00 -0.28 0.35 0.00 -0.02 0.00 0.00 0.30 -0.17 0.00 -0.21 0.19 0.00 -0.14 -0.02 0.00 0.15 0.02 0.00 0.19 -0.19 0.00 -0.44 -0.13 0.13 -0.45 -0.13 -0.13 0.17 0.01 0.00 -0.34 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.65 -0.20 0.17 -0.65 0.20 0.17 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.05 -0.07 0.00 -0.09 0.00 0.00 0.22 -0.02 0.00 -0.88 -0.03 0.00 0.02 0.03 -0.06 0.02 0.03 0.06 0.03 0.02 0.00 -0.28 0.28 0.00 0.02 0.03 0.00 0.18 0.03 0.00 -0.01 -0.01 0.00 0.07 0.00 0.00 -0.22 -0.06 0.00 -0.92 -0.01 0.00 -0.10 -0.01 -0.01 -0.10 -0.01 0.01 -0.08 -0.03 0.00 0.14 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.08 0.03 0.00 0.01 0.11 0.00 -0.17 -0.02 0.00 -0.02 0.05 -0.04 -0.02 0.05 0.04 0.74 0.08 0.00 0.31 -0.54 0.00 -0.01 0.21 0.00 0.00 0.05 0.00 -0.02 0.01 0.00 -0.09 0.10 0.00 0.06 -0.43 0.00 0.30 0.06 0.00 0.01 -0.09 0.06 0.01 -0.09 -0.06 0.32 0.12 0.00 0.37 -0.61 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.13 0.02 0.00 0.39 -0.45 0.36 0.39 -0.45 -0.37 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.13 0.34 0.61 -0.13 0.34 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.11 -0.39 -0.58 -0.11 0.39 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.30 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.74 0.00 -0.49 -0.34 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.94 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.03 -0.02 0.24 0.00 -0.17 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.61 0.00 -0.66 -0.42 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 8 7 7 7 6 1 1 1 1 1 15.99491 14.00307 14.00307 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 75.04326 177.31074 451.71378 618.78779 0.99894 -0.04598 -7.0E-5 0.04598 0.99894 3.0E-5 7.0E-5 -3.0E-5 1.0 asymmetric 1 0.48849 0.19174 0.13997 10.17841 3.99532 2.91658 205440.8 119.82 214.79 378.42 497.26 644.47 676.94 750.36 929.56 1047.78 1117.50 1326.47 1490.55 1771.83 1857.48 1904.87 2097.06 2299.65 2381.34 2436.96 4885.74 5042.86 5098.83 5121.20 5325.90 0.078248 0.084504 0.085448 0.048889 -280.161125 -280.154870 -280.153925 -280.190485 53.027 20.941 76.946 0.000 0.000 0.000 0.889 2.981 38.862 0.889 2.981 25.408 51.250 14.979 12.675 1 0.600 1.961 3.812 2 0.618 1.903 2.681 3 0.670 1.741 1.642 4 0.724 1.584 1.186 5 0.807 1.365 0.802 6 0.828 1.316 0.736 7 0.877 1.202 0.606 0.325716e-22 -22.487161 -51.778601 0.319495e+14 13.504464 31.095178 0.159956e-34 -34.796000 -80.120751 1 0.247163e+01 0.392984 0.904879 2 0.135852e+01 0.133067 0.306399 3 0.737377e+00 -0.132310 -0.304656 4 0.535342e+00 -0.271368 -0.624849 5 0.383486e+00 -0.416251 -0.958453 6 0.358350e+00 -0.445693 -1.026246 7 0.309067e+00 -0.509948 -1.174198 0.156901e+02 1.195625 2.753028 1 0.302170e+01 0.480251 1.105820 2 0.194761e+01 0.289503 0.666605 3 0.139091e+01 0.143300 0.329960 4 0.123252e+01 0.090795 0.209064 5 0.113013e+01 0.053128 0.122331 6 0.111515e+01 0.047335 0.108993 7 0.108781e+01 0.036554 0.084168 0.100000e+01 0.000000 0.000000 0.255519e+08 7.407423 17.056221 0.796923e+05 4.901416 11.285929 000005196 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1623 -3.2399 0.0006 3.4421 -24.9159 -30.5001 -30.0497 -6.3137 -0.0206 0.0009 3.5727 -2.0115 -1.5611 -6.3137 -0.0206 0.0009 23.3548 -18.4412 -0.0037 1.4752 8.2851 -0.0009 -5.6184 2.5938 -0.0196 0.0178 -307.3730 -129.8731 -31.6862 -31.8507 -0.1807 -12.9235 0.0103 -0.0246 -0.0057 -75.0413 -59.0025 -29.7546 -0.0122 -0.0057 -1.8619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -280.2393734 6.89E-9 8.847E-4 0.0782483 0.0845039 C01 [X(C1H5N3O1)] -0.4810378 -1.2659006 -0.0007442 -0.6275861 -0.0405547 0.0000842 0.0278735 -1.1304567 0.000914 -0.0000361 -0.0016437 -0.4089906 -0.6176687 0.2486635 0.0005629 0.597835 -0.2897951 -0.0006143 -0.0004293 -0.0001578 -0.5419679 -0.2519429 0.1949438 -0.000649 0.3118695 -0.3156571 0.0008216 -0.0008654 0.0005837 -0.0154487 -1.1390038 -0.3525264 -0.000986 -0.3420881 -0.4343397 -0.0000882 0.0000361 0.0002955 -0.8017831 1.7927361 0.0592076 0.0001788 -0.151517 1.5434791 -0.0008144 -0.0002668 0.0003231 0.3557706 0.0634453 -0.0545828 -0.0002758 -0.0699713 0.0726794 0.0001227 -0.0007818 0.0003678 0.378385 0.1985764 -0.0315435 -0.067755 -0.1781487 0.1515471 0.1381136 -0.0355478 0.0791365 0.1057399 0.1984152 -0.0308993 0.068184 -0.1772359 0.1507912 -0.1385365 0.036601 -0.0792147 0.1070721 0.1840443 0.0041177 0.0003713 -0.0055651 0.0874628 0.0000625 0.0006088 0.0002852 0.4129556 0.1989841 0.0031741 0.0002846 -0.0130518 0.164289 0.000019 0.0006814 0.0000245 0.4082672 45.3884741|3.2070731|39.3693332|-0.0017454|0.0103929|21.386327 0.09102247 0.04316886 0.63310839 0.00008038 0.00086503 0.03446312 0.00355533 0.01950637 -0.00004729 0.59071116 0.03949457 -0.06939508 -0.00002343 0.03586486 0.79931696 0.00002325 -0.00007011 0.01787796 0.00028625 -0.00046102 0.06289598 0.00210501 -0.00683732 0.00000120 -0.21697932 -0.05826886 -0.00010386 0.35095399 0.00973503 0.00501252 0.00001811 -0.12934131 -0.11550777 -0.00012864 0.20404002 0.37622107 -0.00001085 -0.00000112 -0.00277121 0.00003755 -0.00007229 -0.06606236 -0.00071471 0.00097740 0.66977083 -0.00091963 -0.02734621 0.00001666 -0.05582098 -0.01176041 0.00004518 -0.00104543 0.00312297 0.00001927 0.73431889 -0.05465619 -0.04868380 -0.00001146 0.01739216 0.02138789 -0.00000405 0.00627620 -0.00035887 0.00000866 -0.05131001 0.83080960 -0.00004179 -0.00007869 0.01581994 -0.00006215 0.00001571 0.01172750 0.00000585 0.00000485 0.00373024 -0.00088794 0.00003974 0.03282162 -0.09468391 -0.03546567 -0.00006170 -0.20728898 0.07115704 -0.00018458 -0.04667082 0.00939212 -0.00005973 -0.27481553 -0.06748406 0.00029273 0.62718743 -0.03667817 -0.52236157 -0.00086833 0.06981676 -0.16904969 0.00016118 -0.01009373 -0.00155185 0.00000295 -0.06728233 -0.16036346 0.00012221 0.03891275 0.85484236 -0.00006069 -0.00068823 -0.07268975 -0.00003221 0.00010339 -0.04786233 -0.00003850 -0.00002138 -0.00180170 0.00012962 0.00004680 -0.04911239 -0.00001579 0.00055322 0.18374804 -0.00475092 0.00356632 -0.00000304 -0.05213381 -0.01274004 -0.00007192 -0.01783332 -0.03233742 -0.00000611 -0.00059987 -0.00182633 0.00000746 0.01085928 0.02757194 -0.00000560 0.07124086 0.00316303 0.00177181 0.00001343 -0.01608726 -0.43700009 0.00041295 -0.00496153 -0.00028741 -0.00002411 -0.00073494 0.00074793 -0.00000686 -0.00968375 -0.01287693 -0.00001877 0.02515346 0.44856053 0.00000256 -0.00002694 0.00592106 -0.00004897 0.00041937 -0.00147518 -0.00000149 -0.00004647 -0.00279598 -0.00001634 -0.00000583 -0.00198062 0.00001019 0.00005323 -0.00772037 0.00006081 -0.00038702 0.00715758 0.00231693 0.00325642 -0.00105832 -0.03002830 -0.02896211 0.02786921 -0.03547484 -0.03295019 0.01568824 -0.00031437 0.00090781 -0.00115331 0.00054389 -0.00891468 0.00459441 -0.00223447 0.00079380 0.00170661 0.06267819 -0.00198925 -0.00035250 0.00097959 0.00175355 -0.01391844 0.00382239 -0.06414540 -0.13157889 0.17888762 -0.00029136 -0.00069909 0.00039098 0.00294331 0.00350958 -0.00236477 -0.00425675 -0.00101132 0.00436002 0.05889714 0.13878488 -0.00130068 -0.00077419 -0.00034030 -0.00358699 -0.00052387 0.01149006 0.04994120 0.13918697 -0.30108101 -0.00092763 -0.00015060 -0.00036009 -0.00033667 0.00100431 -0.00002260 -0.00134367 -0.00145004 -0.00058683 -0.04496680 -0.16170989 0.31627647 0.00232133 0.00326689 0.00107893 -0.02989173 -0.02903822 -0.02786909 -0.03535594 -0.03274292 -0.01495617 -0.00030995 0.00091201 0.00114884 0.00054165 -0.00893428 -0.00459098 -0.00223842 0.00078807 -0.00171196 0.00235594 0.00677116 0.00254349 0.06242027 -0.00198517 -0.00035801 -0.00097966 0.00180702 -0.01395417 -0.00373067 -0.06395089 -0.13281984 -0.17977211 -0.00028104 -0.00070149 -0.00039550 0.00294558 0.00352175 0.00237236 -0.00424446 -0.00101929 -0.00436926 0.00669220 0.00524691 0.02455937 0.05869885 0.14006571 0.00131423 0.00078576 -0.00034381 0.00346271 0.00054144 0.01144050 -0.04908933 -0.13999357 -0.30010008 0.00092573 0.00015363 -0.00035931 0.00032437 -0.00104022 -0.00003448 0.00136304 0.00145951 -0.00057913 -0.00249011 -0.02465297 -0.02550359 0.04416838 0.16260279 0.31535095 -0.00553663 -0.00276213 0.00000518 -0.00147898 0.00101283 -0.00000814 0.00124090 0.00078265 -0.00000060 -0.07295279 -0.03311708 0.00014078 0.00968250 -0.03065837 -0.00000491 -0.00276701 0.00127197 -0.00000070 0.00025962 0.00008745 0.00005920 0.00025852 0.00008745 -0.00005969 0.06339473 -0.00285385 0.00328147 0.00001471 0.00172260 0.00059687 -0.00000212 -0.00074242 0.00042090 -0.00000534 -0.02835006 -0.44544056 0.00020032 0.00637073 -0.01211344 -0.00001925 -0.00034274 0.00118608 0.00000303 0.00024369 -0.00004141 -0.00011116 0.00024299 -0.00004260 0.00011283 0.03500931 0.46057784 -0.00000869 -0.00002806 0.00585278 0.00000850 -0.00000806 -0.00139705 0.00000272 0.00000007 -0.00155318 0.00013195 0.00023702 -0.00478589 -0.00001029 0.00005252 -0.00499370 -0.00000220 0.00000432 0.00286647 0.00040243 0.00022133 0.00001442 -0.00040167 -0.00022079 0.00001441 -0.00010839 -0.00021290 0.00445916 0.00457002 -0.00035353 -0.00001199 -0.00064437 -0.00675963 0.00001371 -0.00094023 0.00029906 0.00000310 -0.32754033 0.18290548 0.00054953 -0.02535551 0.02626011 0.00002467 0.00045768 0.00029715 -0.00000072 -0.00010259 0.00023013 -0.00008146 -0.00010166 0.00023045 0.00008068 0.00789913 -0.01130027 -0.00001435 0.34175786 0.00260113 -0.00202323 -0.00000799 -0.00243474 -0.00247648 0.00000010 -0.00131608 0.00045014 -0.00000166 0.18423339 -0.19669816 -0.00029277 -0.01908805 0.01644324 0.00003665 -0.00054399 -0.00007130 -0.00000013 0.00003592 0.00006028 -0.00003090 0.00003546 0.00006103 0.00003081 0.02828592 -0.00842515 -0.00004546 -0.19180895 0.19267963 0.00000229 0.00001655 -0.00378978 -0.00001741 0.00000877 0.00136493 -0.00000309 0.00000266 0.00266445 0.00056350 -0.00031390 -0.00750099 0.00004147 -0.00004108 0.00048928 0.00000124 -0.00000341 -0.00080700 -0.00059235 0.00006570 0.00011348 0.00059023 -0.00006653 0.00011455 -0.00002272 0.00001988 -0.00047742 -0.00056315 0.00031136 0.00782849 0.00011610 -0.00024112 0.00027520 0.00297527 0.00018508 0.00013618 -0.00276906 -0.00176551 0.00011611 -0.00074930 -0.00026551 0.00014988 -0.00028458 0.00041891 -0.00068338 -0.00040834 0.00040909 0.00002135 0.00057124 0.00067901 0.00030185 0.00066035 0.00066792 -0.00036247 -0.00014291 -0.00003119 0.00003111 0.00003123 -0.00005670 0.00001418 -0.000116100 0.000241120 -0.000275197 -0.002975270 -0.000185083 -0.000136178 0.002769063 0.001765507 -0.000116110 0.000749302 0.000265505 -0.000149881 0.000284582 -0.000418909 0.000683377 0.000408336 -0.000409088 -0.000021347 -0.000571240 -0.000679014 -0.000301846 -0.000660351 -0.000667924 0.000362475 0.000142906 0.000031186 -0.000031115 -0.000031227 0.000056699 -0.000014177 70.03020000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,5.1/rA:10O1NNNC3HHHHH/rB:;s2;;s1s2s4;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;