Gaussian 09 GINC-KIMIK2032 CBGUSER 000050919 EM64L-G09RevD.01 16-May-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 186.10059999999993 0 1 AuxInfo=1/0/N:14,13,9,10,8,12,6,7,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:23OOOO1NC3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s5;s1s6;s1;s6;s7;s4s5s8;s2s10;s9s12;s2;s8;s8;s10;s9;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23882.inp" -scrdir="/scratch/" chk=000050919.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 000050919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 10 12 13 14 14 14 7 8 12 14 5 20 11 6 11 7 9 10 11 15 16 13 18 12 17 13 19 21 22 23 1.3686 1.4157 1.3613 1.4229 1.4015 0.9725 1.2292 1.397 1.3661 1.3973 1.3988 1.3958 1.5199 1.0957 1.0969 1.3962 1.0865 1.3941 1.0872 1.3942 1.0847 1.0955 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 12 5 3 3 6 5 5 7 1 1 6 1 1 1 11 11 15 6 6 13 7 7 12 4 4 5 2 2 10 9 9 12 2 2 2 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 20 6 11 11 7 9 9 6 10 10 11 15 16 15 16 16 13 18 18 12 17 17 5 8 8 10 13 13 12 19 19 21 22 23 22 23 23 114.7251 116.4469 100.7406 118.3841 117.1795 124.3595 117.9021 122.42 119.6511 122.7122 116.8916 120.3105 118.7343 106.9141 108.3418 107.3535 107.6522 107.3506 119.9424 121.3329 118.7246 119.8782 120.1805 119.9412 125.4272 121.4755 113.0036 120.0018 119.9811 120.0162 120.1935 115.8436 123.9622 111.7459 107.1272 111.7481 106.7197 112.3657 106.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 14 14 12 12 12 20 20 3 3 11 11 3 3 6 6 5 5 9 9 5 5 7 7 1 1 6 6 1 1 15 15 16 16 6 6 18 18 7 7 17 17 2 2 10 10 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 7 7 8 8 8 12 12 14 14 14 5 5 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 6 10 11 15 16 10 13 21 22 23 6 11 7 9 7 9 4 8 4 8 1 10 1 10 13 18 13 18 12 17 12 17 4 5 4 5 4 5 12 19 12 19 2 13 2 13 9 19 9 19 22.6414 -160.7208 -35.1858 -156.6695 87.9138 -179.6599 -0.0086 -63.4579 179.9894 63.4254 106.2201 -70.7318 174.6964 -3.4123 -8.5886 173.3027 -3.4763 173.0292 179.7724 -3.7221 -1.1461 -177.6726 177.0168 0.4903 178.3806 -1.6775 0.3039 -179.7542 -177.7261 2.2603 -1.0029 178.9835 -157.2358 26.1028 -35.9743 147.3643 79.3232 -97.3382 -0.5865 179.7164 179.4701 -0.2269 -179.6299 0.7189 0.3836 -179.2676 -179.5773 0.094 0.074 179.7453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4819 LenP2D= 16805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.55D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.01091 0.01389 0.01704 0.01790 0.02078 0.02115 0.02135 0.02142 0.02154 0.02156 0.02164 0.02174 0.02204 0.02284 0.03705 0.05603 0.07354 0.10062 0.10729 0.11843 0.12625 0.15352 0.15902 0.16000 0.16037 0.16120 0.16160 0.20619 0.21913 0.22525 0.23074 0.23646 0.24349 0.24662 0.25127 0.25750 0.26772 0.29773 0.30578 0.34044 0.34149 0.34191 0.34207 0.34439 0.35157 0.35231 0.35524 0.37103 0.40070 0.42085 0.42637 0.44454 0.44834 0.46222 0.46404 0.47105 0.48374 0.49349 0.52133 0.53937 0.56334 0.90420 RFO step: Lambda=-3.57941045D-07. 1 2 3 0.00162469 0.00000288 0.00000000 0.00000251 0.00000156 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.66854 2.79765 2.64810 2.76850 2.71773 1.91405 2.41580 2.67372 2.59573 2.69570 2.65684 2.64234 2.88574 2.07772 2.09722 2.67051 2.06476 2.68150 2.06443 2.67920 2.06499 2.09264 2.07801 2.09248 2.01004 2.05030 1.76171 2.04215 2.04014 2.20088 2.03156 2.15707 2.09387 2.10333 2.07503 2.10303 1.98235 1.84635 1.91118 1.90139 1.91060 1.91021 2.09426 2.08022 2.10856 2.08268 2.10210 2.09838 2.10210 2.18624 1.99363 2.00273 2.17609 2.10436 2.08815 2.07826 2.11676 1.94273 1.83393 1.94222 1.91490 1.91391 1.91464 0.51963 -2.68599 -0.76899 -2.85356 1.37272 3.13880 0.00148 -1.06711 -3.13868 1.07350 3.13483 -0.00157 2.92738 -0.17434 -0.21994 2.96152 -0.00815 3.08315 3.13917 -0.05272 -0.02645 -3.10298 3.07680 0.00027 3.09801 -0.02600 -0.00235 -3.12637 -3.07398 0.05963 0.00359 3.13720 -2.65586 0.53883 -0.60295 2.59175 1.48530 -1.60319 0.00053 -3.13529 3.12426 -0.01156 3.14024 -0.00542 0.00662 -3.13905 3.14047 -0.00703 0.00338 3.13907 0.00006 -0.00004 0.00015 0.00013 -0.00006 0.00000 -0.00008 -0.00001 -0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00003 -0.00006 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00006 -0.00016 0.00005 -0.00006 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00001 0.00012 -0.00012 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00007 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00010 0.00011 0.00004 -0.00004 -0.00026 -0.00003 0.00017 -0.00014 0.00005 -0.00010 -0.00011 0.00010 0.00003 0.00003 -0.00002 0.00002 0.00009 -0.00001 -0.00006 0.00000 0.00006 -0.00006 0.00006 0.00020 -0.00016 -0.00005 -0.00014 -0.00009 0.00020 -0.00013 0.00014 0.00000 -0.00016 0.00008 0.00009 0.00018 -0.00023 0.00024 -0.00020 0.00000 0.00000 -0.00002 -0.00015 0.00016 -0.00016 0.00007 0.00010 -0.00008 0.00007 0.00006 -0.00009 -0.00001 0.00010 -0.00002 0.00029 -0.00027 0.00003 0.00005 0.00003 0.00015 -0.00038 0.00015 0.00040 0.00069 0.00053 0.00083 0.00083 -0.00007 0.00007 0.00031 0.00009 -0.00014 -0.00079 0.00045 0.00047 -0.00011 -0.00090 -0.00148 -0.00079 0.00048 0.00059 0.00185 -0.00031 -0.00060 0.00025 -0.00004 0.00047 0.00068 -0.00012 0.00009 -0.00007 -0.00011 0.00021 0.00016 -0.00028 -0.00162 -0.00059 -0.00193 -0.00072 -0.00205 0.00012 0.00016 -0.00010 -0.00005 -0.00008 -0.00021 -0.00004 -0.00016 -0.00010 -0.00014 0.00005 0.00001 0.00002 -0.00047 0.00008 -0.00009 -0.00014 0.00004 -0.00007 -0.00014 0.00014 -0.00013 -0.00002 0.00000 0.00009 0.00009 -0.00011 0.00005 -0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00003 0.00000 -0.00003 0.00024 0.00040 -0.00041 -0.00004 0.00004 -0.00002 0.00000 -0.00006 0.00007 -0.00009 0.00002 0.00005 0.00030 0.00027 -0.00004 0.00001 -0.00031 -0.00023 -0.00011 0.00017 -0.00006 -0.00006 0.00014 -0.00008 0.00042 -0.00058 0.00016 -0.00004 0.00005 -0.00001 0.00006 -0.00016 0.00010 0.00006 0.00000 0.00004 -0.00014 0.00014 -0.00013 0.00050 0.00001 0.00092 0.00055 0.00070 -0.00004 -0.00025 -0.00013 -0.00001 0.00012 -0.00398 -0.00039 0.00277 0.00262 -0.00118 -0.00133 -0.00137 -0.00136 0.00258 0.00259 -0.00044 0.00006 -0.00030 0.00020 0.00015 -0.00005 0.00000 -0.00021 0.00020 0.00029 -0.00030 -0.00020 -0.00231 -0.00235 -0.00178 -0.00182 -0.00224 -0.00228 -0.00009 -0.00002 0.00012 0.00019 0.00000 0.00020 -0.00009 0.00011 0.00021 0.00014 -0.00001 -0.00008 0.00023 -0.00057 0.00019 -0.00005 -0.00019 -0.00022 -0.00010 0.00003 0.00000 -0.00007 -0.00012 -0.00011 0.00019 0.00012 -0.00008 0.00002 0.00001 0.00011 -0.00005 -0.00009 -0.00005 0.00004 -0.00006 0.00003 0.00043 0.00023 -0.00046 -0.00017 -0.00004 0.00018 -0.00013 0.00008 0.00007 -0.00026 0.00011 0.00014 0.00047 0.00005 0.00020 -0.00019 -0.00031 -0.00023 -0.00013 0.00003 0.00010 -0.00022 0.00021 0.00001 0.00034 -0.00050 0.00022 -0.00013 0.00004 0.00010 0.00004 0.00013 -0.00017 0.00009 0.00006 0.00007 0.00001 -0.00024 0.00003 0.00090 0.00069 0.00145 0.00139 0.00153 -0.00011 -0.00018 0.00017 0.00008 -0.00002 -0.00477 0.00006 0.00324 0.00251 -0.00209 -0.00281 -0.00216 -0.00088 0.00316 0.00444 -0.00075 -0.00054 -0.00005 0.00016 0.00062 0.00063 -0.00013 -0.00012 0.00013 0.00018 -0.00009 -0.00004 -0.00260 -0.00397 -0.00238 -0.00375 -0.00295 -0.00433 0.00003 0.00014 0.00003 0.00014 -0.00008 -0.00001 -0.00013 -0.00006 0.00011 0.00000 0.00004 -0.00008 2.66877 2.79708 2.64828 2.76846 2.71754 1.91383 2.41570 2.67375 2.59573 2.69563 2.65671 2.64223 2.88592 2.07785 2.09714 2.67053 2.06476 2.68161 2.06439 2.67910 2.06494 2.09268 2.07795 2.09252 2.01047 2.05053 1.76125 2.04198 2.04009 2.20106 2.03143 2.15716 2.09394 2.10307 2.07514 2.10317 1.98283 1.84639 1.91138 1.90119 1.91029 1.90999 2.09413 2.08025 2.10867 2.08246 2.10231 2.09839 2.10244 2.18574 1.99385 2.00260 2.17612 2.10446 2.08820 2.07838 2.11659 1.94282 1.83399 1.94229 1.91491 1.91367 1.91467 0.52053 -2.68530 -0.76753 -2.85218 1.37425 3.13870 0.00130 -1.06694 -3.13860 1.07348 3.13006 -0.00152 2.93062 -0.17183 -0.22203 2.95871 -0.01031 3.08227 -3.14085 -0.04828 -0.02721 -3.10353 3.07674 0.00043 3.09863 -0.02538 -0.00248 -3.12649 -3.07385 0.05981 0.00350 3.13716 -2.65846 0.53486 -0.60533 2.58799 1.48235 -1.60752 0.00057 -3.13514 3.12429 -0.01142 3.14017 -0.00543 0.00649 -3.13911 3.14058 -0.00703 0.00341 3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000038 0.008565 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.497138e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 10 12 13 14 14 14 7 8 12 14 5 20 11 6 11 7 9 10 11 15 16 13 18 12 17 13 19 21 22 23 1.4121 1.4805 1.4013 1.465 1.4382 1.0129 1.2784 1.4149 1.3736 1.4265 1.4059 1.3983 1.5271 1.0995 1.1098 1.4132 1.0926 1.419 1.0925 1.4178 1.0927 1.1074 1.0996 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 12 5 3 3 6 5 5 7 1 1 6 1 1 1 11 11 15 6 6 13 7 7 12 4 4 5 2 2 10 9 9 12 2 2 2 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 20 6 11 11 7 9 9 6 10 10 11 15 16 15 16 16 13 18 18 12 17 17 5 8 8 10 13 13 12 19 19 21 22 23 22 23 23 115.1667 117.4736 100.9384 117.0067 116.8912 126.1014 116.3998 123.5913 119.9697 120.5118 118.8906 120.4948 113.5805 105.788 109.5027 108.9414 109.4694 109.4471 119.9924 119.1879 120.8119 119.3288 120.4415 120.2281 120.4414 125.2623 114.2265 114.748 124.6805 120.5711 119.6425 119.0753 121.2814 111.3103 105.0767 111.2811 109.7157 109.6589 109.7011 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 7 7 7 14 14 12 12 12 20 20 3 3 11 11 3 3 6 6 5 5 9 9 5 5 7 7 1 1 6 6 1 1 15 15 16 16 6 6 18 18 7 7 17 17 2 2 10 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 7 7 8 8 8 12 12 14 14 14 5 5 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 6 10 11 15 16 10 13 21 22 23 6 11 7 9 7 9 4 8 4 8 1 10 1 10 13 18 13 18 12 17 12 17 4 5 4 5 4 5 12 19 12 19 2 13 2 13 9 19 9 29.7728 -153.896 -44.0596 -163.4971 78.6509 179.8402 0.0847 -61.141 -179.8332 61.5071 179.6125 -0.0901 167.7266 -9.9889 -12.6017 169.6828 -0.4669 176.6516 -180.1389 -3.0205 -1.5157 -177.7878 176.2876 0.0155 177.5031 -1.4899 -0.1347 -179.1278 -176.1263 3.4163 0.2056 179.7482 -152.1697 30.873 -34.5464 148.4963 85.1013 -91.856 0.0306 -179.6387 179.007 -0.6623 179.9227 -0.3108 0.3791 -179.8544 179.9355 -0.4026 0.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13223 0.85941 0.94238 0.89003 1.00046 1.17098 1.29997 0.14112 0.34942 0.42841 1.13220 0.85947 0.93953 0.88058 0.99195 1.17152 1.31192 0.14754 0.32789 0.46819 1.13249 0.85920 0.96722 0.93735 1.33697 0.92375 1.13888 0.45288 0.25485 0.34052 1.13248 0.85920 0.97524 0.83812 1.05830 1.30758 1.02966 0.20996 0.42046 0.36668 1.15918 0.83093 0.83520 0.68491 1.00452 0.84498 1.22248 0.06405 0.07839 0.42802 1.17419 0.81405 0.75964 0.24374 0.82370 0.94046 0.88860 -0.07450 -0.10754 0.22244 1.17430 0.81395 0.77212 0.24983 0.89372 0.84789 0.85110 -0.06807 0.03703 0.19609 1.17427 0.81410 0.74921 0.62081 0.76436 0.92239 0.96682 0.07580 0.14610 0.20246 1.17430 0.81403 0.74595 0.55584 0.91669 0.94408 0.78176 0.08226 0.14329 0.24267 1.17422 0.81410 0.74193 0.56348 0.90266 0.94854 0.82417 0.09126 0.18521 0.24445 1.17438 0.81416 0.78863 0.20601 0.87306 0.90039 0.77416 0.07395 0.14798 0.15904 1.17437 0.81402 0.77827 0.24838 0.79491 0.95599 0.82410 -0.06947 -0.11067 0.19357 1.17424 0.81413 0.74439 0.52114 0.93193 0.92034 0.81881 0.07353 0.09091 0.28913 1.17427 0.81430 0.74841 0.67962 0.85850 0.83879 0.97351 0.16547 0.13214 0.18113 0.51129 0.22144 0.51548 0.24602 0.50914 0.21179 0.51447 0.21901 0.51894 0.22483 0.49334 0.13543 0.51661 0.26060 0.51627 0.23078 0.51644 0.25855 3.6013 1.7267 -2.4649 4.6933 -84.0968 -76.7511 -80.3969 9.2057 5.3330 -3.4377 -3.6818 3.6638 0.0180 9.2057 5.3330 -3.4377 131.8009 5.3598 1.7109 -12.7138 15.4603 -12.7624 -14.1372 -0.4251 -11.2813 9.1318 -3139.6911 -722.2792 -97.8798 112.6772 14.8371 -28.7032 -23.0192 -0.2508 1.2406 -594.9620 -517.4939 -139.6204 -28.1069 26.4403 -11.6272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,13,9,10,8,12,6,7,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:23OOOO1NC3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s5;s1s6;s1;s6;s7;s4s5s8;s2s10;s9s12;s2;s8;s8;s10;s9;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793681 0.000000 4.192051 6.478288 0.000000 3.687809 7.717834 2.677887 0.000000 2.773219 5.624660 1.438162 2.302264 0.000000 2.464654 4.215335 2.432728 3.632132 1.414871 0.000000 1.412131 3.667046 3.711592 4.148214 2.414869 1.426504 0.000000 1.480454 6.037393 3.765231 2.494047 2.437248 2.845620 2.442114 0.000000 3.744230 3.762828 2.855896 4.782939 2.485890 1.405937 2.452613 4.235866 0.000000 2.420168 2.375299 4.872999 5.546302 3.708841 2.452440 1.398268 3.691040 2.838425 0.000000 2.516435 6.464653 2.396263 1.278387 1.373601 2.485736 2.875319 1.527066 3.764748 4.272355 0.000000 3.716850 1.401312 5.089643 6.359172 4.229284 2.817228 2.431547 4.846959 2.447243 1.418989 5.122252 0.000000 4.235579 2.496930 4.262311 6.046784 3.761831 2.441330 2.824987 5.069883 1.413173 2.463745 4.924973 1.417771 0.000000 6.121454 1.465029 7.140791 8.737088 6.520805 5.119590 4.880078 7.285211 4.299363 3.719622 7.527260 2.450349 2.887008 0.000000 2.070352 6.853014 4.508333 2.694015 3.295860 3.825516 3.318260 1.099484 5.230747 4.478131 2.151928 5.729492 6.044645 8.159948 0.000000 2.126135 6.193261 4.236681 2.990172 2.967061 3.263894 2.865554 1.109803 4.537333 3.956918 2.166407 5.062437 5.304682 7.420434 1.803617 0.000000 2.651218 2.576667 5.835937 6.174913 4.580950 3.445655 2.167136 4.035951 3.930865 1.092450 4.914100 2.183536 3.452820 4.038681 4.644627 4.253900 0.000000 4.621273 4.671735 2.518255 4.893705 2.730980 2.160734 3.438622 4.875542 1.092621 3.930845 4.093276 3.444097 2.184647 4.971297 5.855973 5.165696 5.023271 0.000000 5.328045 2.791089 4.904019 6.945358 4.646216 3.424511 3.917669 6.131416 2.166108 3.460341 5.887013 2.193867 1.092745 2.587337 7.117791 6.333765 4.365014 2.503944 0.000000 4.506004 7.366228 1.012871 2.036281 1.909721 3.201721 4.318223 3.779189 3.827151 5.593038 2.263412 5.967581 5.230605 8.100354 4.346936 4.252573 6.481091 3.520170 5.907255 0.000000 6.413639 2.133488 7.061370 8.761650 6.531859 5.170091 5.111149 7.423994 4.220188 4.089592 7.584735 2.773421 2.870173 1.107377 8.380230 7.432187 4.536292 4.764375 2.379795 8.028474 0.000000 6.839675 2.047825 8.196767 9.681845 7.510075 6.098208 5.699218 8.076605 5.365649 4.422710 8.447257 3.325880 3.959209 1.099635 8.899866 8.185528 4.501851 6.067302 3.681029 9.143100 1.804738 0.000000 6.393215 2.133065 6.982875 8.780098 6.522189 5.174312 5.114111 7.549769 4.226128 4.092326 7.622660 2.775530 2.875922 1.107295 8.406170 7.817793 4.535977 4.765198 2.383274 7.966016 1.810364 1.804508 0.000000 1.7533576 0.3918479 0.3233829 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= 154 154 155 155 155 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5253 NPrTT= 27349 LenC2= 4803 LenP2D= 16665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.24D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.790358857858 -702.615560013090 0.174798844768 -702.985783844137 -0.370223831047 -703.027762150274 -0.041978306137 -703.050312750707 -0.022550600433 -703.053107547036 -0.002794796329 -703.053366727313 -0.000259180277 -703.053386563996 -0.000019836683 -703.053390541242 -0.000003977245 -703.053328230283 0.000062310959 -703.053328221507 0.000000008775 -703.053328461471 -0.000000239964 -703.053328539165 -0.000000077694 -703.053328573757 -0.000000034592 -703.053328574574 -0.000000000817 -703.053328574615 -0.000000000041 -703.053328574611 0.000000000005 -703.053328575 17 7.010420995698e+02 -3.426407218557e+03 1.131735164706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41687783e+00 6.79348740e-01 -9.69770130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008621537 -0.016448503 0.014893962 0.013688401 -0.031853691 0.001389613 0.006265579 0.016571463 0.015222184 -0.046111861 0.011492178 -0.001995201 -0.003777079 -0.008326210 0.003428376 0.005803065 0.013978130 -0.001545564 0.028442490 -0.005531596 0.002212262 -0.027896550 -0.010900268 -0.007787755 -0.001354368 0.003015313 -0.002088551 0.001895310 -0.011854681 -0.000460903 0.028366612 -0.018951576 0.004673696 -0.005241235 0.013170802 0.000536041 -0.010106395 0.021031350 -0.001297154 0.024044825 0.001978879 -0.000394954 -0.003125461 -0.001608743 0.001714564 -0.003431057 -0.000516260 -0.010249586 -0.000333166 -0.004113727 -0.000085005 -0.005090794 0.002845224 0.001062078 0.005728621 0.000123026 0.000069300 -0.013580426 0.015992801 -0.018844441 -0.002807498 0.007690975 -0.004148883 0.002789770 -0.005861124 0.000267546 -0.002790321 0.008076236 0.003428374 0.046111861 0.012398218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.079509632139 -703.079533917745 -0.000024285606 -703.079532729004 0.000001188741 -703.079534348491 -0.000001619487 -703.079534351199 -0.000000002708 -703.079534391518 -0.000000040320 -703.079534392356 -0.000000000838 -703.079534392423 -0.000000000067 -703.079534392416 0.000000000007 -703.079534392 9 6.999697428967e+02 -3.395405569230e+03 1.116973688068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829182 -18.812740 -18.802267 -18.765696 -14.112657 -10.024509 -9.984822 -9.984452 -9.978162 -9.968582 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85932 0.94783 0.91284 0.98609 1.17503 1.25672 0.18733 0.37693 0.42177 1.13233 0.85936 0.94569 0.90212 0.96205 1.15830 1.30895 0.16041 0.35467 0.47742 1.13254 0.85917 0.96579 0.94748 1.08382 0.90112 1.38599 0.27541 0.28759 0.54551 1.13255 0.85917 0.97290 0.87272 1.04212 1.26071 1.06409 0.24975 0.44630 0.39988 1.15926 0.83090 0.83861 0.70452 0.99727 0.84819 1.19160 0.10540 0.07882 0.40460 1.17423 0.81412 0.75802 0.28384 0.80588 0.93178 0.88814 -0.07839 -0.11802 0.21648 1.17439 0.81396 0.77032 0.30398 0.87905 0.83274 0.83935 -0.05324 0.01292 0.20296 1.17438 0.81411 0.74793 0.65135 0.75705 0.90896 0.93910 0.07710 0.13284 0.19238 1.17434 0.81407 0.74766 0.56640 0.90713 0.94210 0.77695 0.05184 0.13939 0.23535 1.17427 0.81410 0.74383 0.57550 0.89605 0.94232 0.81602 0.09511 0.17756 0.24535 1.17443 0.81421 0.78854 0.21190 0.84606 0.88968 0.78171 0.06468 0.07375 0.17087 1.17447 0.81405 0.77652 0.30933 0.77637 0.93847 0.81399 -0.06676 -0.09665 0.19999 1.17429 0.81418 0.74310 0.53833 0.92195 0.90572 0.81603 0.07497 0.07361 0.28438 1.17435 0.81432 0.74844 0.68847 0.81424 0.85689 0.96430 0.14072 0.14952 0.18580 0.50814 0.22721 0.50802 0.24937 0.50593 0.21517 0.50998 0.21729 0.51461 0.23782 0.45933 0.15729 0.51154 0.26606 0.51271 0.23934 0.51153 0.26509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C H H H H H H H H H -0.256223 -0.261291 -0.384416 -0.300192 -0.159171 0.323928 0.223545 -0.395187 -0.355234 -0.480116 0.184168 0.360231 -0.346573 -0.537047 0.264645 0.242615 0.278906 0.272728 0.247572 0.383384 0.222394 0.247948 0.223387 0.00000 1.30710943e+00 3.95331659e-01 -4.50758849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3223 1.0048 -1.1457 3.6552 -76.8579 -77.9708 -82.6496 8.5814 0.4294 1.2299 2.3015 1.1886 -3.4902 8.5814 0.4294 1.2299 122.9818 -7.9657 9.1640 -15.4298 20.0808 2.6291 -10.6240 -6.3470 -1.1502 -3.6885 -3114.9304 -744.2512 -107.4766 70.9891 -57.0468 -6.6001 12.0626 -27.9855 19.0051 -587.1088 -556.5215 -150.3567 7.5166 -5.2451 2.3400 0 -703.0795344 7.262E-9 6.544E-5 1.7111208,0.8837247,-2.5948455,6.3800771,0.3192253,0.9143951 C01 [X(C9H9N1O4)] 1.3071094 0.3953317 -0.4507588 @ -0.000080207 -0.000017947 -0.000036327 0.000027404 -0.000114955 0.000015717 0.000024565 0.000033283 -0.000023811 0.000049451 -0.000124174 0.000059740 -0.000000988 -0.000012328 0.000191069 0.000038311 -0.000067868 0.000035668 0.000066302 0.000105610 -0.000038620 0.000017625 -0.000032199 -0.000029049 -0.000069294 0.000014304 -0.000019552 -0.000039017 -0.000086753 0.000010956 -0.000031847 0.000223567 -0.000167188 -0.000155084 0.000127241 -0.000026277 0.000044872 -0.000048715 0.000001414 0.000133071 0.000110859 -0.000016411 -0.000019741 -0.000005866 0.000022545 -0.000004107 -0.000001022 0.000062316 0.000024356 0.000025935 -0.000008490 0.000008666 0.000002512 0.000008395 -0.000024350 -0.000016867 0.000005248 0.000012275 -0.000081402 -0.000043137 -0.000003689 -0.000017357 0.000010096 -0.000015516 0.000005844 -0.000004679 -0.000003057 -0.000021701 -0.000009623 186.10059999999993 AuxInfo=1/0/N:14,13,9,10,8,12,6,7,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:23OOOO1NC3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s5;s1s6;s1;s6;s7;s4s5s8;s2s10;s9s12;s2;s8;s8;s10;s9;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000050919 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,13,9,10,8,12,6,7,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:23OOOO1NC3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s5;s1s6;s1;s6;s7;s4s5s8;s2s10;s9s12;s2;s8;s8;s10;s9;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24493.inp" -scrdir="/scratch/" chk=000050919-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 000050919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000217 0.000065 0.013121 0.003584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.3826102129 158 372 158 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,13,9,10,8,12,6,7,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:23OOOO1NC3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s5;s1s6;s1;s6;s7;s4s5s8;s2s10;s9s12;s2;s8;s8;s10;s9;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793681 0.000000 4.192051 6.478288 0.000000 3.687809 7.717835 2.677887 0.000000 2.773219 5.624660 1.438162 2.302265 0.000000 2.464654 4.215335 2.432728 3.632133 1.414871 0.000000 1.412131 3.667047 3.711591 4.148214 2.414868 1.426504 0.000000 1.480454 6.037394 3.765230 2.494047 2.437247 2.845620 2.442115 0.000000 3.744229 3.762828 2.855896 4.782939 2.485889 1.405937 2.452613 4.235866 0.000000 2.420168 2.375299 4.872999 5.546302 3.708840 2.452440 1.398267 3.691039 2.838425 0.000000 2.516435 6.464653 2.396263 1.278387 1.373601 2.485736 2.875319 1.527066 3.764747 4.272354 0.000000 3.716850 1.401312 5.089643 6.359172 4.229284 2.817228 2.431547 4.846960 2.447244 1.418990 5.122252 0.000000 4.235579 2.496931 4.262311 6.046784 3.761831 2.441330 2.824986 5.069883 1.413174 2.463745 4.924972 1.417772 0.000000 6.121454 1.465029 7.140791 8.737088 6.520805 5.119590 4.880078 7.285211 4.299364 3.719622 7.527261 2.450349 2.887008 0.000000 2.070351 6.853014 4.508333 2.694015 3.295860 3.825516 3.318259 1.099484 5.230747 4.478131 2.151928 5.729492 6.044644 8.159948 0.000000 2.126135 6.193262 4.236680 2.990172 2.967061 3.263894 2.865554 1.109802 4.537333 3.956917 2.166406 5.062437 5.304681 7.420434 1.803616 0.000000 2.651217 2.576667 5.835936 6.174913 4.580950 3.445654 2.167136 4.035951 3.930864 1.092450 4.914099 2.183536 3.452819 4.038682 4.644626 4.253900 0.000000 4.621273 4.671735 2.518255 4.893705 2.730981 2.160735 3.438622 4.875542 1.092621 3.930845 4.093276 3.444097 2.184647 4.971297 5.855973 5.165696 5.023270 0.000000 5.328045 2.791089 4.904019 6.945359 4.646216 3.424511 3.917669 6.131417 2.166108 3.460341 5.887014 2.193867 1.092746 2.587338 7.117790 6.333766 4.365013 2.503944 0.000000 4.506004 7.366228 1.012870 2.036281 1.909721 3.201721 4.318222 3.779188 3.827150 5.593037 2.263412 5.967581 5.230605 8.100354 4.346936 4.252573 6.481091 3.520170 5.907255 0.000000 6.413639 2.133488 7.061370 8.761650 6.531859 5.170091 5.111149 7.423994 4.220189 4.089592 7.584735 2.773421 2.870174 1.107377 8.380230 7.432188 4.536292 4.764375 2.379794 8.028474 0.000000 6.839674 2.047824 8.196767 9.681845 7.510075 6.098207 5.699217 8.076605 5.365649 4.422710 8.447257 3.325880 3.959209 1.099634 8.899865 8.185528 4.501851 6.067302 3.681029 9.143100 1.804738 0.000000 6.393215 2.133065 6.982875 8.780098 6.522189 5.174312 5.114111 7.549769 4.226129 4.092327 7.622660 2.775530 2.875923 1.107295 8.406170 7.817793 4.535977 4.765198 2.383274 7.966016 1.810364 1.804508 0.000000 C9H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,13,9,10,8,12,6,7,11,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:23OOOO1NC3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s5;s1s6;s1;s6;s7;s4s5s8;s2s10;s9s12;s2;s8;s8;s10;s9;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7533578 0.3918479 0.3233829 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= 5253 NPrTT= 27349 LenC2= 4803 LenP2D= 16665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.24D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.831903282342 -702.608072541826 0.223830740516 -703.004451651786 -0.396379109960 -703.033238240817 -0.028786589032 -703.072293181948 -0.039054941130 -703.078925723645 -0.006632541698 -703.079502935958 -0.000577212313 -703.079539198811 -0.000036262853 -703.079549945657 -0.000010746846 -703.079540161686 0.000009783971 -703.079540140561 0.000000021125 -703.079540353682 -0.000000213121 -703.079540382985 -0.000000029303 -703.079540419182 -0.000000036197 -703.079540421723 -0.000000002541 -703.079540421765 -0.000000000043 -703.079540421777 -0.000000000012 -703.079540421795 -0.000000000018 -703.079540422 18 6.999696601903e+02 -3.395405395022e+03 1.116973584197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 5.81D+02 1.91D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.16D+02 2.57D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.18D+00 1.21D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 1.27D-03 3.58D-03. 56 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 2.15D-07 5.39D-05. 10 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 2.31D-11 6.79D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 3.79D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.003 -7.300 116.799 0.835 0.110 56.633 407.703 -18.269 245.628 2.052 5.379 86.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949S 2017-05-16T09:55:42.000+02:00 -18.82918 -18.81274 -18.80227 -18.76570 -14.11266 -10.02451 -9.98483 -9.98445 -9.97817 -9.96858 -9.95877 -9.92611 -9.91843 -9.91619 -1.04064 -0.99029 -0.97840 -0.95403 -0.84844 -0.78952 -0.71432 -0.70580 -0.65935 -0.65358 -0.60202 -0.57902 -0.53841 -0.51775 -0.49026 -0.47071 -0.46286 -0.45233 -0.42748 -0.42098 -0.40849 -0.40342 -0.38746 -0.38284 -0.37839 -0.36815 -0.36113 -0.34883 -0.32595 -0.30690 -0.30432 -0.29107 -0.27993 -0.24138 -0.23579 -0.21722 -0.18423 -0.06834 -0.04797 -0.01995 -0.01304 0.03285 0.04556 0.06767 0.08338 0.08528 0.09485 0.11073 0.12879 0.14143 0.14479 0.14802 0.15865 0.16112 0.17392 0.17683 0.20384 0.20565 0.22136 0.22359 0.23258 0.24666 0.25388 0.27073 0.28088 0.28538 0.29289 0.30413 0.31089 0.32013 0.33510 0.34714 0.35287 0.36300 0.36894 0.37886 0.38561 0.39928 0.40795 0.41422 0.43209 0.44078 0.45587 0.46264 0.47137 0.48653 0.50377 0.53927 0.57204 0.58341 0.59109 0.60274 0.62506 0.63005 0.65698 0.68706 0.71422 0.73974 0.75150 0.77704 0.79158 0.82613 0.84978 0.86161 0.86478 0.87438 0.91173 0.91478 0.92715 0.95617 0.97153 0.98667 1.00889 1.03602 1.03958 1.04974 1.07538 1.08783 1.09772 1.13584 1.18028 1.23750 1.25922 1.32411 1.41736 1.43714 1.61699 1.64335 1.73626 1.79955 22.23849 22.39038 22.50446 22.51816 22.54426 22.57556 22.62387 22.69084 22.76285 31.45036 41.45241 41.51652 41.53115 41.55891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C H H H H H H H H H -0.256240 -0.261286 -0.384414 -0.300203 -0.159204 0.323974 0.223572 -0.395157 -0.355294 -0.480140 0.184203 0.360233 -0.346598 -0.537072 0.264636 0.242606 0.278922 0.272754 0.247583 0.383380 0.222401 0.247950 0.223395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.256240 -0.261286 -0.001034 -0.300203 -0.159204 0.323974 0.223572 0.112085 -0.082540 -0.201218 0.184203 0.360233 -0.099015 0.156674 0.00000 -1.29584686e+00 4.20571591e-01 4.60297190e-01 2.05003145e+02 -7.30002651e+00 1.16799209e+02 8.34798035e-01 1.10078472e-01 5.66327636e+01 -7.7302 0.0005 0.0008 0.0010 2.9904 11.8401 60.2069 91.3933 107.6176 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 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