Gaussian 09 GINC-KIMIK2025 CBGUSER 000092283 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.06059999999997 0 1 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5965.inp" -scrdir="/scratch/" chk=000092283.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 7 11 8 17 9 19 10 20 11 12 8 10 13 9 14 11 15 12 16 18 1.4416 1.3717 1.4235 0.9721 1.4018 0.9722 1.4175 0.9726 1.2203 1.2268 1.5204 1.5182 1.0981 1.5149 1.0933 1.5072 1.096 1.5114 1.0945 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 8 9 10 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 11 4 4 4 7 7 12 1 1 5 6 6 10 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 17 19 20 8 10 13 10 13 13 7 9 14 9 14 14 8 11 15 11 15 15 7 12 16 12 16 16 5 9 9 10 18 18 109.541 108.6653 108.1317 107.6974 104.3144 109.3061 106.2554 115.292 110.8561 110.2679 110.7061 110.4966 107.9311 100.9381 113.5566 113.1368 114.1619 113.6041 108.9043 101.6994 110.9062 107.2421 108.7201 107.0621 107.0604 112.6565 111.9182 109.154 124.8621 108.8048 126.3314 124.5631 120.1064 115.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 11 11 11 7 7 17 17 17 19 19 19 20 20 20 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 8 8 15 15 4 4 7 7 16 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 11 11 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 8 10 13 5 9 7 9 14 8 11 15 7 12 16 2 9 14 2 9 14 2 9 14 4 12 16 4 12 16 4 12 16 3 11 15 3 11 15 3 11 15 1 5 1 5 1 5 6 18 6 18 6 18 22.0448 145.8645 -95.1572 -178.7843 1.6605 -54.7758 56.1931 -179.6222 -49.2145 66.7984 -173.7582 -172.623 65.4086 -51.5406 81.0142 -36.0062 -157.3948 -38.8506 -155.871 82.7404 -165.0096 77.97 -43.4185 58.4067 176.9063 -59.6441 175.4898 -66.0106 57.439 -58.051 60.4486 -176.1018 41.4225 -81.3341 164.8917 158.5968 35.8402 -77.934 -79.7194 157.524 43.7498 -147.6544 32.7987 -24.5166 155.9364 91.9595 -87.5874 2.2388 -176.5072 -117.2272 64.0269 117.8 -60.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3685 LenP2D= 13175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.99D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00413 0.00689 0.00913 0.01223 0.01346 0.01660 0.02440 0.03785 0.04016 0.04510 0.04753 0.05402 0.05804 0.05846 0.06094 0.06656 0.06853 0.07566 0.08218 0.08764 0.11125 0.14504 0.15527 0.15705 0.16047 0.16785 0.17343 0.18840 0.19129 0.20396 0.21637 0.22584 0.24231 0.27878 0.29652 0.29865 0.31321 0.32352 0.33475 0.33553 0.33982 0.34142 0.34424 0.34883 0.41793 0.43091 0.45725 0.46229 0.52658 0.52711 0.52946 0.92390 0.95085 RFO step: Lambda=-3.61367529D-07. 1 2 3 0.00100733 0.00000129 0.00000000 0.00000125 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.84857 2.70903 2.79255 1.87950 2.71691 1.88040 2.73028 1.88947 2.32858 2.37153 2.91627 2.91697 2.08885 2.93080 2.07709 2.94969 2.08935 2.90714 2.10327 2.09887 1.90464 1.91357 1.88795 1.87446 1.80414 1.88859 1.88618 2.05655 1.93204 1.88842 1.97338 1.91008 1.83191 1.78138 1.99015 1.98019 2.00282 2.01485 1.85187 1.77942 1.92897 1.88398 1.91319 1.93512 1.91236 1.95378 1.88442 1.86342 2.13187 1.88152 2.26962 2.09582 2.14099 2.04557 0.43303 2.62669 -1.61540 3.13993 -0.01963 -0.75733 1.21543 -2.93691 -0.65391 1.40834 -2.78912 2.18223 0.01644 -2.03598 1.38525 -0.66458 -2.80695 -0.69611 -2.74595 1.39488 -2.88196 1.35139 -0.79098 1.34965 -2.77868 -0.73259 -2.89717 -0.74232 1.30377 -0.69000 1.46485 -2.77224 0.73809 -1.45287 2.83103 2.83284 0.64189 -1.35740 -1.30122 2.79101 0.79172 -2.57992 0.54180 -0.39692 2.72480 1.63529 -1.52618 0.01202 -3.08783 -2.13043 1.05290 2.09410 -1.00576 0.00004 0.00012 0.00001 -0.00004 -0.00008 -0.00002 -0.00006 0.00012 0.00000 0.00017 -0.00001 0.00000 0.00001 0.00006 -0.00001 -0.00010 0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00002 0.00007 -0.00013 0.00000 0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00008 0.00008 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00033 0.00030 0.00007 -0.00007 -0.00013 -0.00004 -0.00016 -0.00009 -0.00006 -0.00005 -0.00030 -0.00003 0.00000 -0.00007 0.00000 -0.00031 0.00001 0.00011 0.00011 0.00003 -0.00011 0.00004 -0.00010 0.00015 0.00004 0.00004 -0.00031 0.00006 0.00016 -0.00003 0.00010 -0.00014 -0.00005 0.00006 0.00000 0.00003 0.00001 0.00016 0.00001 -0.00005 -0.00004 -0.00010 0.00013 -0.00013 0.00012 0.00039 -0.00013 -0.00039 -0.00007 -0.00006 0.00012 -0.00011 -0.00021 0.00034 -0.00083 -0.00072 -0.00089 0.00133 0.00115 -0.00025 -0.00021 -0.00028 -0.00044 -0.00038 -0.00041 0.00319 0.00270 0.00318 0.00007 0.00015 0.00008 -0.00005 0.00004 -0.00004 -0.00020 -0.00011 -0.00019 0.00090 0.00109 0.00075 0.00102 0.00121 0.00087 0.00126 0.00145 0.00111 0.00062 0.00046 0.00061 0.00071 0.00054 0.00070 0.00076 0.00059 0.00075 -0.00103 -0.00124 -0.00097 -0.00117 -0.00108 -0.00128 -0.00102 -0.00174 -0.00136 -0.00209 -0.00117 -0.00190 0.00009 0.00019 -0.00001 -0.00003 -0.00009 -0.00001 -0.00017 0.00024 0.00003 0.00019 0.00005 0.00001 0.00003 0.00017 -0.00003 -0.00027 0.00005 0.00014 -0.00002 -0.00010 0.00001 0.00016 0.00058 -0.00068 0.00012 0.00015 -0.00022 -0.00030 0.00013 0.00011 0.00023 -0.00014 -0.00022 0.00009 0.00008 -0.00004 0.00015 0.00023 0.00012 -0.00007 -0.00034 -0.00014 0.00016 -0.00026 0.00009 -0.00030 0.00014 0.00019 -0.00009 0.00007 0.00001 0.00007 -0.00035 0.00027 -0.00108 -0.00128 -0.00119 0.00146 0.00116 -0.00177 -0.00161 -0.00186 -0.00119 -0.00099 -0.00094 -0.00217 -0.00172 -0.00185 0.00055 0.00056 0.00050 0.00045 0.00045 0.00039 0.00042 0.00042 0.00036 -0.00066 -0.00108 -0.00094 -0.00059 -0.00101 -0.00086 -0.00054 -0.00096 -0.00082 0.00018 -0.00014 0.00019 0.00043 0.00011 0.00044 0.00057 0.00025 0.00058 -0.00103 -0.00136 -0.00076 -0.00109 -0.00122 -0.00155 0.00041 0.00094 0.00060 0.00112 0.00048 0.00101 0.00042 0.00049 0.00006 -0.00010 -0.00022 -0.00005 -0.00033 0.00014 -0.00003 0.00014 -0.00025 -0.00001 0.00002 0.00009 -0.00003 -0.00058 0.00006 0.00025 0.00009 -0.00007 -0.00009 0.00020 0.00048 -0.00053 0.00016 0.00020 -0.00053 -0.00024 0.00029 0.00008 0.00033 -0.00028 -0.00027 0.00015 0.00008 0.00000 0.00016 0.00039 0.00013 -0.00012 -0.00038 -0.00024 0.00029 -0.00039 0.00021 0.00009 0.00000 -0.00021 -0.00016 0.00002 0.00013 -0.00005 -0.00056 0.00061 -0.00190 -0.00200 -0.00208 0.00279 0.00231 -0.00202 -0.00182 -0.00213 -0.00163 -0.00137 -0.00135 0.00102 0.00097 0.00133 0.00062 0.00071 0.00057 0.00040 0.00049 0.00035 0.00022 0.00031 0.00018 0.00024 0.00001 -0.00019 0.00044 0.00021 0.00001 0.00071 0.00048 0.00029 0.00081 0.00032 0.00080 0.00114 0.00065 0.00114 0.00133 0.00084 0.00132 -0.00206 -0.00260 -0.00172 -0.00226 -0.00230 -0.00283 -0.00061 -0.00081 -0.00077 -0.00097 -0.00069 -0.00089 2.84899 2.70952 2.79261 1.87939 2.71669 1.88035 2.72995 1.88961 2.32856 2.37167 2.91602 2.91696 2.08887 2.93090 2.07706 2.94911 2.08941 2.90739 2.10335 2.09880 1.90455 1.91377 1.88843 1.87393 1.80430 1.88879 1.88565 2.05631 1.93233 1.88850 1.97371 1.90980 1.83164 1.78153 1.99022 1.98019 2.00298 2.01524 1.85200 1.77929 1.92860 1.88374 1.91348 1.93473 1.91257 1.95386 1.88442 1.86321 2.13171 1.88154 2.26975 2.09578 2.14044 2.04618 0.43112 2.62469 -1.61748 -3.14046 -0.01732 -0.75935 1.21360 -2.93904 -0.65554 1.40697 -2.79047 2.18326 0.01742 -2.03465 1.38588 -0.66387 -2.80637 -0.69571 -2.74546 1.39522 -2.88174 1.35170 -0.79080 1.34989 -2.77867 -0.73278 -2.89673 -0.74211 1.30378 -0.68929 1.46534 -2.77196 0.73890 -1.45255 2.83183 2.83398 0.64254 -1.35627 -1.29989 2.79185 0.79304 -2.58198 0.53920 -0.39864 2.72254 1.63299 -1.52901 0.01142 -3.08864 -2.13119 1.05194 2.09340 -1.00665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000040 0.005433 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.550979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 7 11 8 17 9 19 10 20 11 12 8 10 13 9 14 11 15 12 16 18 1.5074 1.4336 1.4778 0.9946 1.4377 0.9951 1.4448 0.9999 1.2322 1.255 1.5432 1.5436 1.1054 1.5509 1.0992 1.5609 1.1056 1.5384 1.113 1.1107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 8 9 10 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 11 4 4 4 7 7 12 1 1 5 6 6 10 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 17 19 20 8 10 13 10 13 13 7 9 14 9 14 14 8 11 15 11 15 15 7 12 16 12 16 16 5 9 9 10 18 18 109.128 109.6393 108.1715 107.3987 103.3699 108.2082 108.07 117.8319 110.6977 108.1986 113.0666 109.4394 104.9605 102.0657 114.027 113.4565 114.7533 115.4424 106.1041 101.9531 110.522 107.9442 109.6178 110.8739 109.5703 111.9431 107.9692 106.7658 122.1471 107.8034 130.0398 120.0819 122.6699 117.2025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 11 7 7 17 17 17 19 19 19 20 20 20 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 8 8 15 15 4 4 7 7 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 7 7 11 11 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 8 10 13 5 9 7 9 14 8 11 15 7 12 16 2 9 14 2 9 14 2 9 14 4 12 16 4 12 16 4 12 16 3 11 15 3 11 15 3 11 15 1 5 1 5 1 5 6 18 6 18 6 24.8106 150.498 -92.5556 -180.0952 -1.125 -43.3919 69.639 -168.2724 -37.4664 80.6922 -159.805 125.0327 0.9421 -116.6529 79.3692 -38.0779 -160.8262 -39.8841 -157.3311 79.9205 -165.1242 77.4288 -45.3196 77.3293 -159.2068 -41.9745 -165.9955 -42.5315 74.7008 -39.534 83.9299 -158.8378 42.2893 -83.2432 162.2059 162.31 36.7775 -77.7735 -74.5544 159.9131 45.3622 -147.8184 31.0427 -22.7417 156.1195 93.6955 -87.4434 0.6889 -176.9199 -122.0644 60.3268 119.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.967871 0.000000 3.529590 2.747662 0.000000 2.782245 4.145270 5.896176 0.000000 2.298773 3.907814 2.878509 5.036634 0.000000 4.662318 4.612867 6.714657 2.646303 6.898590 0.000000 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13236 0.85923 0.95550 0.88061 1.01172 1.18591 1.24346 0.12742 0.33113 0.41753 1.13229 0.85947 0.94441 0.90931 1.31853 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-91.6271 -80.1977 -60.0743 -3.6197 5.7637 -1.1894 -14.3274 -2.8980 17.2254 -3.6197 5.7637 -1.1894 8.0845 2.0487 0.6068 17.3965 -4.9368 35.8766 -6.1470 -4.2513 -3.2522 -15.1026 -2287.3164 -583.0194 -154.3065 -72.5650 68.1079 11.6497 -9.1574 -2.4432 -0.4948 -433.0287 -308.4197 -121.8554 14.9427 4.0419 -9.9789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.060774 0.000000 3.660076 2.819441 0.000000 3.048953 4.406105 6.145564 0.000000 2.335241 4.028650 3.050457 5.369225 0.000000 4.810960 4.375293 6.630322 2.695235 7.027598 0.000000 1.507399 2.520378 3.723522 2.442885 3.572287 3.522913 0.000000 2.393663 1.477754 2.517873 3.857032 3.600644 4.128211 1.543224 0.000000 2.420712 2.472773 1.437729 4.830601 2.535657 5.585388 2.405718 1.550914 0.000000 2.471652 2.990917 5.010469 1.444802 4.730463 2.424250 1.543596 2.643586 3.831770 0.000000 1.433556 3.061217 2.536080 4.430685 1.232234 5.877313 2.396566 2.417547 1.560908 3.672931 0.000000 3.822618 3.142641 5.493254 2.457245 5.938743 1.254961 2.554232 3.014684 4.503116 1.538395 4.793962 0.000000 2.127853 3.456858 4.191007 2.527024 4.038739 3.647797 1.105371 2.192988 2.790300 2.161087 2.906558 2.981900 0.000000 3.378205 2.056821 2.954737 4.277181 4.580621 3.941092 2.229569 1.099151 2.229479 3.121437 3.403656 2.998837 2.507682 0.000000 2.937577 3.415902 2.042391 5.110558 3.027693 5.882897 2.792915 2.197734 1.105637 4.317194 2.173079 4.948509 2.731392 2.503446 0.000000 2.545042 2.861812 5.098251 2.098454 4.593084 3.108725 2.163678 3.003279 4.083932 1.113001 3.696111 2.143188 3.046260 3.682809 4.786340 0.000000 2.702898 0.994588 3.131563 4.274232 3.594164 4.687153 2.607824 2.039834 2.735605 2.933203 2.792389 3.434625 3.674334 2.888817 3.778434 2.479733 0.000000 4.150007 2.543376 5.073545 3.466963 5.994290 2.076855 2.916380 2.791212 4.336312 2.272100 4.857122 1.110675 3.512546 2.651283 4.899058 2.566653 3.016327 0.000000 3.834358 2.295909 0.995064 6.179129 3.393213 6.486194 3.855768 2.551752 1.987345 4.915515 2.880849 5.291999 4.530829 3.036019 2.851190 4.834923 2.569153 4.731274 0.000000 3.970448 4.917481 6.808546 0.999863 6.302781 2.093154 3.119929 4.390199 5.516049 1.987740 5.303927 2.342415 3.061850 4.595884 5.733476 2.718049 4.914175 3.448442 6.822804 0.000000 1.7742983 0.5819210 0.4755642 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3673 LenP2D= 13080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.36D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.627802332283 -683.697134203974 -0.069331871692 -683.801817592008 -0.104683388034 -683.033718320107 0.768099271902 -683.826468924759 -0.792750604652 -683.904773918179 -0.078304993421 -683.907414260917 -0.002640342738 -683.907578981395 -0.000164720478 -683.907598872848 -0.000019891453 -683.907608808300 -0.000009935452 -683.907674979359 -0.000066171059 -683.907675144481 -0.000000165122 -683.907675133152 0.000000011329 -683.907675167592 -0.000000034440 -683.907675170212 -0.000000002620 -683.907675170387 -0.000000000175 -683.907675170423 -0.000000000035 -683.907675170420 0.000000000003 -683.907675170 18 6.821303073950e+02 -3.133162380777e+03 1.003465152861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74183816e-01 1.07108569e+00 5.84943789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006782386 -0.034816161 0.016866868 0.002296038 0.026536704 0.014345795 -0.023063268 0.011879868 -0.014105510 -0.009056510 -0.030601792 -0.012711046 -0.018748358 -0.020348279 0.010328006 0.030421801 -0.011188522 -0.009656572 0.022718533 0.006811537 -0.013786969 0.014816802 0.007579504 -0.021501019 0.001049062 0.004181407 -0.010348914 0.009902491 -0.008409089 0.000305295 -0.016239208 -0.002066258 -0.005839530 -0.023814641 0.031333404 0.005792158 0.006372159 0.001271949 -0.005055091 0.002016668 0.003965489 0.001379363 -0.002830761 0.003866053 -0.005947862 -0.009382774 0.012839735 0.009673938 -0.002918670 -0.013478148 0.016595337 -0.004077861 0.009890510 0.001988346 -0.001184823 0.007235246 0.016938162 0.014940934 -0.006483157 0.004739246 0.034816161 0.014085325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.936197581610 -683.936240102559 -0.000042520950 -683.936236361745 0.000003740814 -683.936241223123 -0.000004861378 -683.936241453394 -0.000000230271 -683.936241489345 -0.000000035951 -683.936241493304 -0.000000003959 -683.936241493670 -0.000000000366 -683.936241493707 -0.000000000037 -683.936241493719 -0.000000000011 -683.936241494 10 6.810667309072e+02 -3.097421508570e+03 9.863254815001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834862 -18.825750 -18.821718 -18.796190 -18.792949 -18.786294 -10.053065 -10.032739 -10.013942 -10.012465 -10.005906 -10.004468 -1.037918 -1.016814 -0.996496 -0.974725 -0.963849 -0.957769 -0.766815 -0.732723 -0.658732 -0.615882 -0.562905 -0.551351 -0.523333 -0.504535 -0.498358 -0.484988 -0.465917 -0.442842 -0.430174 -0.428117 -0.408527 -0.393663 -0.383074 -0.372222 -0.358170 -0.338242 -0.318566 -0.315354 -0.299888 -0.285952 -0.277759 -0.260321 -0.252262 -0.237810 -0.127166 -0.084015 -0.020986 0.006949 0.027485 0.039369 0.055678 0.073718 0.079420 0.094748 0.095592 0.104387 0.121323 0.139123 0.145573 0.162662 0.172060 0.191906 0.208117 0.215785 0.237403 0.242732 0.271621 0.275457 0.294702 0.312678 0.319624 0.327754 0.342669 0.345805 0.352630 0.365545 0.378850 0.408070 0.421407 0.432150 0.459598 0.481006 0.491886 0.497686 0.540758 0.589192 0.610401 0.617087 0.678591 0.679402 0.689685 0.715553 0.738204 0.763847 0.765682 0.793045 0.795905 0.813189 0.840433 0.852086 0.865074 0.904525 0.912929 0.928333 0.953605 0.966562 0.979465 0.990127 1.003187 1.053869 1.075146 1.095325 1.139209 1.178132 1.233905 1.327774 1.560197 1.615594 1.652278 1.694046 1.702979 1.753615 22.318354 22.406747 22.453869 22.509485 22.559601 22.576047 41.439853 41.451420 41.472439 41.489121 41.499494 41.526364 29.115619 29.118211 29.117413 29.117747 29.116639 29.117903 15.956055 15.955257 15.958363 15.957756 15.957567 15.957682 2.382067 2.597367 2.532848 2.631182 2.694351 2.667397 1.845629 1.738763 1.835046 1.663996 1.665674 1.852029 1.427309 1.618150 1.606617 1.559475 1.495941 1.824804 1.492347 1.692957 2.204037 2.259076 1.845076 1.993678 2.101798 2.209621 2.333907 2.336733 2.251262 2.342749 2.389606 2.297698 2.296441 2.401523 2.048275 2.267124 1.777817 2.414338 1.813870 1.845396 1.748823 1.575573 1.641980 1.598564 2.263346 1.800788 2.071287 1.637879 1.758264 1.919800 1.909350 1.764238 1.999400 2.024930 2.425493 2.599031 1.502484 1.847308 2.169955 1.798390 1.777582 1.749216 1.679812 1.657967 1.825852 1.832082 2.063784 1.923955 2.017572 1.932335 3.281040 2.191554 2.234053 2.549898 2.710454 2.425883 2.532092 2.316133 2.481317 2.547421 2.497425 2.433245 2.647417 2.754321 2.832617 2.890593 2.868534 2.706189 3.004328 2.810397 2.894213 2.865439 2.727006 2.856173 2.545204 2.920996 2.904445 2.803570 2.976977 2.667294 2.878485 2.742768 2.734389 3.191313 2.960625 3.192501 4.929212 4.985539 4.946972 5.109137 4.864779 5.297621 57.413832 57.407074 57.406466 57.403164 57.386987 57.370748 105.849406 105.848499 105.848825 105.847006 105.845766 105.841154 6.810667309072D+02 PT1316.500S 2017-06-20T03:43:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C H H H H H H H H -0.144876 -0.408938 -0.379046 -0.405133 -0.147173 -0.139692 -0.165179 -0.222702 -0.249765 -0.110834 0.102361 -0.124437 0.299700 0.304388 0.296110 0.233726 0.351661 0.199623 0.347196 0.363008 0.00000 -18.78629 -10.05306 -10.03274 -10.01394 -10.01247 -10.00591 -10.00447 -1.03792 -1.01681 -0.99650 -0.97472 -0.96385 -0.95777 -0.76682 -0.73272 -0.65873 -0.61588 -0.56291 -0.55135 -0.52333 -0.50453 -0.49836 -0.48499 -0.46592 -0.44284 -0.43017 -0.42812 -0.40853 -0.39366 -0.38307 -0.37222 -0.35817 -0.33824 -0.31857 -0.31535 -0.29989 -0.28595 -0.27776 -0.26032 -0.25226 -0.23781 -0.12717 -0.08402 -0.02099 0.00695 0.02748 0.03937 0.05568 0.07372 0.07942 0.09475 0.09559 0.10439 0.12132 0.13912 0.14557 0.16266 0.17206 0.19191 0.20812 0.21578 0.23740 0.24273 0.27162 0.27546 0.29470 0.31268 0.31962 0.32775 0.34267 0.34580 0.35263 0.36555 0.37885 0.40807 0.42141 0.43215 0.45960 0.48101 0.49189 0.49769 0.54076 0.58919 0.61040 0.61709 0.67859 0.67940 0.68969 0.71555 0.73820 0.76385 0.76568 0.79304 0.79591 0.81319 0.84043 0.85209 0.86507 0.90453 0.91293 0.92833 0.95360 0.96656 0.97947 0.99013 1.00319 1.05387 1.07515 1.09532 1.13921 1.17813 1.23391 1.32777 1.56020 1.61559 1.65228 1.69405 1.70298 1.75362 22.31835 22.40675 22.45387 22.50949 22.55960 22.57605 41.43985 41.45142 41.47244 41.48912 41.49949 41.52636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 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0.07372 0.07942 0.09475 0.09559 0.10439 0.12132 0.13912 0.14557 0.16266 0.17206 0.19191 0.20812 0.21578 0.23740 0.24273 0.27162 0.27546 0.29470 0.31268 0.31962 0.32775 0.34267 0.34580 0.35263 0.36555 0.37885 0.40807 0.42141 0.43215 0.45960 0.48101 0.49189 0.49769 0.54076 0.58919 0.61040 0.61709 0.67859 0.67940 0.68969 0.71555 0.73820 0.76385 0.76568 0.79304 0.79591 0.81319 0.84043 0.85209 0.86507 0.90453 0.91293 0.92833 0.95360 0.96656 0.97947 0.99013 1.00319 1.05387 1.07515 1.09532 1.13921 1.17813 1.23391 1.32777 1.56020 1.61559 1.65228 1.69405 1.70298 1.75362 22.31835 22.40675 22.45387 22.50949 22.55960 22.57605 41.43985 41.45142 41.47244 41.48912 41.49949 41.52636 0.58054 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08790 0.00621 0.01172 0.07070 -0.02595 0.03658 0.04274 0.01492 0.00296 0.01631 0.02095 -0.03088 0.00031 -0.01015 -0.00074 0.00701 -0.00125 -0.00760 -0.00713 0.01610 -0.00698 -0.00626 0.00056 -0.01607 0.03063 -0.02274 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85912 0.96232 0.90692 0.98250 1.17997 1.21669 0.16895 0.37232 0.42382 1.13237 0.85943 0.94652 0.92273 1.33085 1.13827 0.96206 0.53860 0.39618 0.21696 1.13236 0.85942 0.95114 0.90382 1.15573 1.14369 1.13928 0.41920 0.37667 0.32103 1.13234 0.85945 0.94649 0.91717 1.04915 1.08715 1.30638 0.26663 0.37939 0.48491 1.13257 0.85908 0.98671 0.84168 1.13802 1.18295 1.04432 0.27605 0.34442 0.34202 1.13260 0.85910 0.98293 0.86712 1.06473 1.33512 0.95007 0.21994 0.44404 0.33453 1.17446 0.81401 0.74532 0.56892 0.82058 0.80454 0.92070 -0.02853 0.04792 0.23246 1.17444 0.81407 0.74245 0.57923 0.89995 0.89746 0.75509 0.10272 0.18323 0.07647 1.17437 0.81406 0.73811 0.57052 0.81129 0.81315 0.95061 0.04798 0.04995 0.22435 1.17438 0.81408 0.74567 0.54516 0.85989 0.78931 0.92921 0.02694 0.03639 0.20413 1.17467 0.81393 0.80280 0.29757 0.80355 0.86230 0.76177 0.05090 0.13530 0.15333 1.17468 0.81395 0.80314 0.48025 0.83643 0.96731 0.66066 0.05250 0.16772 0.13917 0.50909 0.20887 0.51468 0.19005 0.50868 0.21458 0.50375 0.25694 0.48179 0.15925 0.50617 0.25459 0.47704 0.16433 0.47002 0.16473 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C H H H H H H H H -0.205133 -0.443955 -0.402350 -0.429048 -0.147824 -0.190188 -0.100386 -0.225116 -0.194385 -0.125156 0.143884 -0.095800 0.282039 0.295269 0.276736 0.239318 0.358963 0.239247 0.358636 0.365249 0.00000 8.16475410e-01 1.25709969e+00 -7.16915207e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0753 3.1952 -0.1822 3.8144 -91.8692 -81.3135 -61.6484 -3.5367 0.6531 4.4040 -13.5922 -3.0365 16.6287 -3.5367 0.6531 4.4040 27.1555 9.2253 -10.4982 5.9758 -6.0271 4.1032 -1.6277 -0.6451 -9.9406 -8.6240 -2297.0101 -642.8308 -155.1027 -97.2452 -30.7863 15.1695 16.2612 -26.9743 13.6231 -462.4552 -335.4708 -134.0453 58.2724 -21.9174 1.6957 0 -683.9362415 6.046E-9 7.195E-5 -10.1054624,-2.2575326,12.362995,-2.6294803,0.485527,3.2742514 C01 [X(C6H8O6)] 0.8164754 1.2570997 -0.0716915 @ 0.000061523 -0.000122049 -0.000007808 0.000000369 -0.000021305 0.000015757 0.000127808 -0.000017883 -0.000032367 -0.000105400 -0.000041862 0.000062266 0.000003830 0.000025436 0.000061077 0.000161323 0.000021699 -0.000041908 0.000040928 0.000078691 0.000022818 0.000124840 -0.000041831 -0.000023449 -0.000198437 -0.000016324 0.000144062 -0.000033622 -0.000058701 -0.000043731 -0.000067742 0.000113361 -0.000174159 -0.000193965 -0.000001903 0.000069310 -0.000016208 -0.000053077 0.000003836 -0.000018372 0.000008858 0.000014911 0.000024808 -0.000034332 -0.000012975 0.000005701 0.000008004 0.000024290 -0.000036201 0.000052500 -0.000031057 0.000078832 0.000010547 -0.000027716 -0.000052824 -0.000010729 -0.000021874 0.000092809 0.000100900 -0.000001280 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000092283 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6655.inp" -scrdir="/scratch/" chk=000092283-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000074 0.016412 0.004957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.0930468452 136 320 136 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.060774 0.000000 3.660076 2.819440 0.000000 3.048953 4.406105 6.145564 0.000000 2.335241 4.028650 3.050458 5.369225 0.000000 4.810961 4.375294 6.630322 2.695235 7.027598 0.000000 1.507398 2.520378 3.723521 2.442885 3.572286 3.522914 0.000000 2.393663 1.477754 2.517873 3.857032 3.600645 4.128211 1.543225 0.000000 2.420711 2.472772 1.437729 4.830600 2.535657 5.585388 2.405718 1.550914 0.000000 2.471652 2.990918 5.010469 1.444802 4.730463 2.424250 1.543596 2.643587 3.831770 0.000000 1.433555 3.061217 2.536080 4.430684 1.232234 5.877312 2.396565 2.417547 1.560908 3.672931 0.000000 3.822619 3.142641 5.493254 2.457245 5.938743 1.254962 2.554233 3.014684 4.503116 1.538395 4.793961 0.000000 2.127852 3.456858 4.191007 2.527024 4.038739 3.647797 1.105371 2.192988 2.790299 2.161087 2.906557 2.981901 0.000000 3.378205 2.056820 2.954737 4.277181 4.580621 3.941092 2.229569 1.099150 2.229479 3.121437 3.403656 2.998837 2.507682 0.000000 2.937577 3.415901 2.042391 5.110557 3.027693 5.882897 2.792915 2.197734 1.105637 4.317194 2.173079 4.948508 2.731392 2.503446 0.000000 2.545042 2.861813 5.098251 2.098454 4.593084 3.108725 2.163678 3.003280 4.083932 1.113002 3.696111 2.143189 3.046260 3.682809 4.786340 0.000000 2.702898 0.994588 3.131563 4.274232 3.594164 4.687153 2.607823 2.039834 2.735605 2.933204 2.792389 3.434624 3.674334 2.888817 3.778433 2.479733 0.000000 4.150008 2.543377 5.073545 3.466964 5.994290 2.076855 2.916381 2.791213 4.336312 2.272101 4.857122 1.110675 3.512546 2.651283 4.899057 2.566654 3.016327 0.000000 3.834358 2.295908 0.995064 6.179129 3.393213 6.486195 3.855769 2.551753 1.987345 4.915515 2.880849 5.292000 4.530829 3.036019 2.851189 4.834923 2.569154 4.731274 0.000000 3.970449 4.917482 6.808546 0.999864 6.302782 2.093154 3.119930 4.390200 5.516049 1.987741 5.303927 2.342416 3.061850 4.595884 5.733476 2.718050 4.914176 3.448443 6.822805 0.000000 C6H8O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,8,9,7,11,6,4,2,3,5,1/CRV:1.3,6.3,7.1,11.1/rA:20OOOOO1O1CCCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s7;s1s5s9;s6s10;s7;s8;s9;s10;s2;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.7742981 0.5819211 0.4755642 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= 3916 NPrTT= 20376 LenC2= 3673 LenP2D= 13080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.36D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -683.663175235826 -683.720795248297 -0.057620012470 -683.816613024213 -0.095817775916 -683.009644402895 0.806968621318 -683.854398899134 -0.844754496239 -683.931002817126 -0.076603917992 -683.935802630266 -0.004799813140 -683.936138426457 -0.000335796191 -683.936153946691 -0.000015520234 -683.936162998565 -0.000009051874 -683.936222874990 -0.000059876425 -683.936222585174 0.000000289816 -683.936223075908 -0.000000490734 -683.936223113755 -0.000000037847 -683.936223126066 -0.000000012311 -683.936223126467 -0.000000000401 -683.936223126550 -0.000000000082 -683.936223126564 -0.000000000015 -683.936223126573 -0.000000000009 -683.936223127 19 6.810668282308e+02 -3.097421673142e+03 9.863255749399e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 1.45D+02 4.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 9.11D+01 2.16D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 1.86D-01 5.65D-02. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 1.63D-04 1.09D-03. 48 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 2.61D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 1.94D-12 1.02D-07. 1 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 5.39D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.241 4.310 74.858 6.511 0.191 60.937 186.404 12.005 128.039 23.233 2.892 106.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.300S 2017-06-20T03:46:02.000+02:00 -18.83486 -18.82574 -18.82172 -18.79619 -18.79295 -18.78630 -10.05307 -10.03274 -10.01394 -10.01246 -10.00590 -10.00446 -1.03792 -1.01681 -0.99649 -0.97472 -0.96385 -0.95777 -0.76681 -0.73272 -0.65873 -0.61588 -0.56290 -0.55135 -0.52333 -0.50453 -0.49836 -0.48499 -0.46592 -0.44284 -0.43017 -0.42812 -0.40853 -0.39366 -0.38307 -0.37222 -0.35817 -0.33824 -0.31857 -0.31535 -0.29988 -0.28595 -0.27776 -0.26032 -0.25226 -0.23781 -0.12716 -0.08402 -0.02099 0.00696 0.02749 0.03937 0.05568 0.07372 0.07942 0.09476 0.09560 0.10439 0.12133 0.13913 0.14557 0.16266 0.17207 0.19191 0.20813 0.21579 0.23741 0.24273 0.27161 0.27547 0.29471 0.31269 0.31962 0.32776 0.34268 0.34582 0.35263 0.36555 0.37884 0.40809 0.42142 0.43216 0.45960 0.48102 0.49190 0.49769 0.54078 0.58919 0.61040 0.61709 0.67859 0.67941 0.68969 0.71555 0.73821 0.76385 0.76567 0.79304 0.79591 0.81318 0.84044 0.85209 0.86506 0.90453 0.91293 0.92833 0.95361 0.96657 0.97946 0.99012 1.00318 1.05388 1.07515 1.09533 1.13920 1.17813 1.23390 1.32778 1.56020 1.61560 1.65228 1.69404 1.70298 1.75362 22.31836 22.40675 22.45387 22.50949 22.55960 22.57605 41.43985 41.45143 41.47244 41.48912 41.49949 41.52637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C H H H H H H H H -0.205130 -0.443969 -0.402356 -0.429060 -0.147812 -0.190192 -0.100383 -0.225089 -0.194361 -0.125014 0.143853 -0.095810 0.282009 0.295236 0.276723 0.239289 0.358956 0.239235 0.358632 0.365244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.205130 -0.085013 -0.043723 -0.063816 -0.147812 -0.190192 0.181626 0.070147 0.082362 0.114275 0.143853 0.143425 0.00000 -7.78485408e-01 -1.28177322e+00 -5.60521882e-02 1.07240924e+02 4.30978296e+00 7.48581502e+01 6.51128985e+00 1.90936127e-01 6.09366511e+01 -17.4902 -10.2631 0.0003 0.0004 0.0007 9.7569 50.3173 75.6114 101.1768 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 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