Gaussian 09 GINC-KIMIK2033 CBGUSER 000253588 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06449999999995 0 1 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4902.inp" -scrdir="/scratch/" chk=000253588.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 7 10 10 5 5 8 11 18 19 9 12 13 10 11 14 15 16 17 1.4725 1.3861 1.2074 1.2158 1.2158 1.4749 1.3635 1.0065 1.0093 1.5128 1.104 1.104 1.4637 1.373 1.0976 1.0983 1.0983 1.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 11 11 18 1 1 1 9 9 12 5 5 10 7 7 7 14 14 15 1 1 2 6 6 8 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 4 8 8 18 19 19 9 12 13 12 13 13 10 11 11 14 15 16 15 16 16 2 8 8 8 17 17 116.0096 125.2688 117.3209 117.3247 121.3537 122.5117 116.1346 103.8554 107.5247 107.525 113.7331 113.7332 109.9247 115.9885 122.4437 121.5678 110.9806 111.541 111.5407 107.7753 107.7752 107.0245 121.1904 109.2461 129.5635 125.191 116.8767 117.9324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 3 3 4 4 18 18 19 19 1 1 1 12 12 12 13 13 13 5 5 11 11 5 5 10 10 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 12 13 2 8 10 11 10 11 8 17 8 17 14 15 16 14 15 16 14 15 16 1 2 1 2 6 17 6 17 179.9991 -59.1638 59.1617 -0.0027 -179.9968 -91.6959 88.3018 91.4882 -88.5141 -179.9976 0.0046 -0.02 179.9821 179.9998 -59.8091 59.809 63.4335 -176.3754 -56.7573 -63.4334 56.7577 176.3757 -179.9795 0.0271 0.0227 -179.9707 -0.0096 179.9882 179.9881 -0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3175 LenP2D= 11156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00516 0.00604 0.00738 0.01026 0.01504 0.01865 0.01982 0.02256 0.02345 0.04894 0.05405 0.05591 0.05720 0.05840 0.06400 0.09139 0.11128 0.13501 0.14554 0.15924 0.15995 0.16002 0.16042 0.16306 0.19173 0.22181 0.22718 0.23782 0.24576 0.26375 0.28482 0.29822 0.31154 0.32594 0.33216 0.33248 0.33605 0.33875 0.33955 0.34997 0.37602 0.38536 0.43424 0.46356 0.46477 0.50215 0.53859 0.63749 0.86557 0.91303 0.97031 RFO step: Lambda=-3.45718350D-07. 1 2 3 0.00170031 0.00000142 0.00000000 0.00000128 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.82361 2.67806 2.36032 2.50778 2.42253 2.73521 2.55266 1.92485 1.95579 2.88229 2.08732 2.08866 2.80739 2.65171 2.08849 2.08607 2.08531 2.06572 2.00752 2.12444 2.04487 2.11359 2.11241 2.02563 2.14508 1.86421 1.88951 1.89258 1.96450 1.96493 1.88562 2.08204 2.10650 2.09459 1.91329 1.94086 1.93646 1.88774 1.88908 1.89500 2.13240 1.91255 2.23790 2.21418 2.05522 2.01377 -3.09995 -0.98033 1.06139 0.02619 -3.08967 -3.00740 0.12294 0.15916 -2.99369 3.12792 -0.00887 -0.02605 3.12035 3.13382 -1.06278 1.04833 1.06242 -3.13418 -1.02308 -1.07396 1.01263 3.12374 -2.90051 0.26881 0.25226 -2.86161 -0.04227 3.09462 3.08799 -0.05831 0.00002 0.00000 0.00015 -0.00011 0.00009 0.00001 0.00002 -0.00004 -0.00010 -0.00001 0.00000 -0.00001 0.00002 0.00011 0.00001 -0.00003 -0.00003 0.00000 0.00005 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00023 0.00016 0.00007 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00012 -0.00013 0.00011 -0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00009 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00009 -0.00010 0.00001 -0.00002 0.00005 -0.00003 -0.00007 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00009 -0.00004 0.00013 -0.00009 0.00004 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 -0.00005 0.00001 -0.00013 0.00054 0.00050 0.00052 0.00048 0.00016 0.00010 -0.00024 -0.00031 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00006 -0.00002 -0.00016 -0.00031 -0.00011 -0.00027 -0.00007 -0.00001 -0.00011 -0.00005 0.00009 -0.00018 0.00027 -0.00010 0.00006 0.00003 0.00002 -0.00004 -0.00012 -0.00004 0.00000 -0.00002 0.00020 0.00004 0.00004 -0.00006 -0.00005 -0.00002 0.00012 -0.00003 -0.00007 0.00010 -0.00005 -0.00012 0.00016 0.00002 -0.00006 -0.00003 0.00003 0.00006 -0.00003 -0.00036 0.00035 0.00001 -0.00015 0.00000 -0.00003 0.00008 0.00006 0.00004 -0.00010 0.00032 -0.00020 0.00034 -0.00014 -0.00020 0.00018 0.00019 0.00011 -0.00005 -0.00085 -0.00183 -0.00193 -0.00186 -0.00196 0.00036 0.00106 0.00000 0.00071 -0.00039 -0.00038 -0.00035 -0.00034 -0.00033 -0.00030 -0.00037 -0.00036 -0.00033 -0.00178 -0.00265 -0.00169 -0.00256 0.00105 0.00036 0.00096 0.00027 0.00009 -0.00016 0.00031 -0.00013 0.00008 0.00012 0.00003 -0.00007 -0.00014 -0.00003 -0.00001 -0.00003 0.00020 0.00001 0.00002 -0.00006 -0.00005 0.00002 0.00012 0.00006 -0.00017 0.00011 -0.00007 -0.00007 0.00013 -0.00005 -0.00006 -0.00003 0.00006 0.00010 -0.00003 -0.00045 0.00031 0.00014 -0.00024 0.00004 0.00001 0.00010 0.00007 0.00004 -0.00008 0.00033 -0.00022 0.00032 -0.00015 -0.00017 0.00013 0.00014 0.00006 -0.00004 -0.00099 -0.00130 -0.00143 -0.00134 -0.00148 0.00052 0.00116 -0.00024 0.00040 -0.00040 -0.00041 -0.00033 -0.00033 -0.00034 -0.00027 -0.00041 -0.00043 -0.00035 -0.00193 -0.00296 -0.00180 -0.00283 0.00098 0.00036 0.00084 0.00022 2.82370 2.67791 2.36062 2.50765 2.42261 2.73533 2.55270 1.92479 1.95565 2.88226 2.08731 2.08863 2.80759 2.65172 2.08851 2.08602 2.08527 2.06573 2.00764 2.12450 2.04471 2.11370 2.11234 2.02556 2.14520 1.86417 1.88945 1.89254 1.96456 1.96503 1.88559 2.08159 2.10681 2.09473 1.91305 1.94089 1.93646 1.88783 1.88915 1.89503 2.13232 1.91288 2.23767 2.21450 2.05507 2.01361 -3.09982 -0.98018 1.06145 0.02616 -3.09066 -3.00869 0.12151 0.15782 -2.99517 3.12845 -0.00771 -0.02628 3.12075 3.13342 -1.06319 1.04799 1.06209 -3.13453 -1.02334 -1.07437 1.01220 3.12338 -2.90244 0.26585 0.25046 -2.86443 -0.04129 3.09498 3.08883 -0.05809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000054 0.006983 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.125941e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 7 10 10 5 5 8 11 18 19 9 12 13 10 11 14 15 16 17 1.4942 1.4172 1.249 1.3271 1.2819 1.4474 1.3508 1.0186 1.035 1.5252 1.1046 1.1053 1.4856 1.4032 1.1052 1.1039 1.1035 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 3 3 4 11 11 18 1 1 1 9 9 12 5 5 10 7 7 7 14 14 15 1 1 2 6 6 8 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 4 8 8 18 19 19 9 12 13 12 13 13 10 11 11 14 15 16 15 16 16 2 8 8 8 17 17 115.0226 121.7217 117.1627 121.0996 121.0322 116.06 122.9038 106.8116 108.2609 108.4367 112.5575 112.5822 108.0381 119.2921 120.6934 120.0113 109.6236 111.2029 110.9508 108.1594 108.2365 108.5755 122.1774 109.5812 128.2222 126.8634 117.7554 115.3807 -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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 10 10 10 7 7 3 3 4 4 18 18 19 19 1 1 1 12 12 12 13 13 13 5 5 11 11 5 5 10 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 7 7 7 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 12 13 2 8 10 11 10 11 8 17 8 17 14 15 16 14 15 16 14 15 16 1 2 1 2 6 17 6 -177.6139 -56.1686 60.8134 1.5006 -177.0251 -172.3113 7.0438 9.1192 -171.5258 179.2168 -0.5081 -1.4924 178.7827 179.5546 -60.8929 60.0647 60.872 -179.5755 -58.618 -61.5331 58.0193 178.9769 -166.1868 15.4016 14.4537 -163.9579 -2.4219 177.3086 176.9285 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 152.06449999999995 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.261079 0.000000 4.356659 3.446877 0.000000 4.355433 3.444427 2.159484 0.000000 3.678227 2.906039 1.215812 1.215788 0.000000 4.000532 4.835108 3.454270 3.457210 2.952957 0.000000 1.472498 2.672940 5.526090 5.524259 4.911041 5.467111 0.000000 2.324072 2.419012 2.302123 2.302150 1.474944 2.429430 3.693279 0.000000 2.350245 4.136077 6.657984 6.656595 6.028452 5.907361 1.512785 4.652117 0.000000 1.386094 1.207394 3.183438 3.181851 2.491990 3.759320 2.424783 1.463733 3.651670 0.000000 2.643058 3.622755 3.178944 3.180436 2.496697 1.363499 4.113527 1.373022 4.656084 2.476272 0.000000 2.089539 2.621457 5.815566 5.467429 5.071432 5.931801 1.104030 4.006310 2.202681 2.671544 4.589163 0.000000 2.089543 2.621398 5.469795 5.813682 5.071560 5.931522 1.104030 4.006272 2.202682 2.671534 4.588933 1.807904 0.000000 3.335369 4.819026 7.591262 7.589601 6.985801 7.003564 2.163835 5.659111 1.097568 4.538599 5.742626 2.582302 2.582302 0.000000 2.601033 4.551066 6.629228 6.909832 6.137224 5.701363 2.171346 4.725470 1.098261 3.920376 4.540943 3.114025 2.550384 1.773930 0.000000 2.601029 4.551095 6.910737 6.627989 6.137118 5.701648 2.171343 4.725500 1.098263 3.920380 4.541170 2.550377 3.114024 1.773930 1.765971 0.000000 2.230793 3.880387 4.158501 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13233 0.85935 0.94455 0.88797 0.97700 1.18876 1.27853 0.16154 0.39350 0.48123 1.13244 0.85922 0.97307 0.83582 1.29961 1.08187 1.03291 0.42428 0.20645 0.37056 1.13263 0.85887 0.98752 0.89485 1.21632 1.10079 1.02345 0.36743 0.35369 0.21455 1.13263 0.85887 0.98754 0.89482 1.21689 1.10030 1.02334 0.36778 0.35326 0.21447 1.15948 0.83060 0.89716 0.58554 1.02151 0.99995 0.96545 0.21817 0.26591 0.06079 1.15902 0.83143 0.82092 0.71834 0.98193 0.99348 1.19079 0.16941 0.19166 0.51944 1.17443 0.81421 0.75265 0.59207 0.69349 0.90863 0.98117 0.01481 0.08093 0.20415 1.17414 0.81412 0.74882 0.32981 0.79762 0.87841 0.97219 -0.02144 -0.07184 0.24824 1.17420 0.81434 0.72724 0.67437 0.90863 0.88782 0.93585 0.18212 0.15811 0.22424 1.17448 0.81402 0.80570 0.14342 0.87240 0.86705 0.77048 0.05000 0.10028 0.16773 1.17445 0.81419 0.76933 0.46620 0.90104 0.92396 0.74524 0.06063 0.10282 0.19604 0.51342 0.25683 0.51342 0.25684 0.51049 0.27273 0.51116 0.26029 0.51116 0.26028 0.49646 0.21260 0.49685 0.17189 0.49448 0.16611 1.8561 -6.7820 0.0003 7.0314 -56.3497 -58.3439 -68.4831 10.9571 0.0028 0.0027 4.7092 2.7150 -7.4242 10.9571 0.0028 0.0027 12.5633 -48.0398 0.0130 -26.2625 -26.5540 -0.0175 6.7709 2.7308 0.0216 -0.0088 -1741.1920 -490.8044 -152.7168 123.9716 0.1288 81.9431 0.0452 0.0613 0.0779 -379.5689 -360.1950 -132.6238 0.0219 -0.0308 13.1579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.335321 0.000000 4.736736 4.293306 0.000000 4.202113 2.777995 2.278916 0.000000 3.711045 2.994732 1.327058 1.281948 0.000000 4.022179 4.890680 2.595950 4.232943 2.957363 0.000000 1.494192 2.730691 6.104028 5.205844 4.970488 5.500137 0.000000 2.372042 2.462356 2.368509 2.378072 1.447410 2.463326 3.750327 0.000000 2.424308 4.223680 7.137172 6.528354 6.129982 6.036228 1.525243 4.784198 0.000000 1.417170 1.249025 3.719367 2.849637 2.531031 3.786981 2.456075 1.485605 3.735298 0.000000 2.684318 3.673435 2.773505 3.642313 2.477398 1.350811 4.165571 1.403225 4.809666 2.502281 0.000000 2.118248 2.623666 6.318537 5.086934 5.091691 6.057773 1.104563 4.067815 2.199769 2.683602 4.721274 0.000000 2.121043 2.707966 6.342903 5.374296 5.201787 5.878734 1.105271 4.059551 2.200618 2.721090 4.557439 1.788225 0.000000 3.395521 4.855191 8.131766 7.344848 7.063938 7.128121 2.163336 5.766282 1.105182 4.589811 5.884813 2.544292 2.549254 0.000000 2.688253 4.682500 7.186280 6.872708 6.306229 5.784705 2.182401 4.887767 1.103902 4.039086 4.658729 3.116635 2.550605 1.788991 0.000000 2.677409 4.628163 7.154355 6.641273 6.205807 5.955936 2.178927 4.884719 1.103501 4.005716 4.808678 2.549489 3.114818 1.789538 1.792320 0.000000 2.219002 3.864310 3.862297 4.486767 3.434459 2.096410 3.599214 2.116350 3.967501 2.632669 1.093131 4.315804 4.053841 5.058757 3.692532 3.968320 0.000000 4.550069 5.733003 3.551276 5.248391 3.974797 1.018588 5.977552 3.371612 6.285100 4.569762 2.069019 6.627624 6.384247 7.381477 5.899462 6.151693 2.386870 0.000000 4.652267 5.074530 1.820394 3.834878 2.596049 1.034960 6.135630 2.654442 6.834646 4.121081 2.030807 6.585939 6.467745 7.911670 6.663499 6.767509 2.992610 1.803886 0.000000 1.8900640 0.6504649 0.4919717 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3166 LenP2D= 11069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -604.547575775009 -604.037005562167 0.510570212842 -604.480700221906 -0.443694659740 -602.367006430072 2.113693791834 -604.818848839446 -2.451842409374 -604.820477288642 -0.001628449196 -604.894379138126 -0.073901849484 -604.897218440087 -0.002839301961 -604.897680402751 -0.000461962664 -604.897713030832 -0.000032628081 -604.897730168460 -0.000017137628 -604.897733694311 -0.000003525850 -604.897701208135 0.000032486176 -604.897701170581 0.000000037554 -604.897701290456 -0.000000119876 -604.897701316717 -0.000000026261 -604.897701321477 -0.000000004759 -604.897701326946 -0.000000005469 -604.897701327220 -0.000000000274 -604.897701327233 -0.000000000013 -604.897701327240 -0.000000000008 -604.897701327 21 6.031686584625e+02 -2.677653094092e+03 8.400908807888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30228235e-01 -2.66825268e+00 1.32271194e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004305553 -0.017591525 -0.000008703 -0.001751441 0.075400684 0.000020708 -0.038244386 0.024862426 0.092929677 -0.038009785 0.025157800 -0.092929033 0.060627285 -0.045605456 0.000000112 -0.001240863 -0.003543856 -0.000005384 -0.002205089 -0.000820027 0.000002647 0.020246913 -0.002994550 -0.000001349 0.008629511 -0.003014719 -0.000002806 -0.008980779 -0.057393368 -0.000029749 0.003473010 -0.004481841 0.000012399 0.003901690 0.002000254 0.001249355 0.003902839 0.002000978 -0.001248101 0.004787655 0.002144208 0.000000519 -0.001325293 -0.000245806 0.004226514 -0.001325545 -0.000242732 -0.004225355 -0.011568914 0.007944030 -0.000000574 0.002723323 -0.008872444 -0.000001253 -0.007945683 0.005295945 0.000010374 0.092929677 0.025688290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -604.935187357574 -604.935212032046 -0.000024674472 -604.935209955718 0.000002076328 -604.935212296741 -0.000002341023 -604.935212339471 -0.000000042730 -604.935212384806 -0.000000045335 -604.935212391027 -0.000000006220 -604.935212391079 -0.000000000052 -604.935212391097 -0.000000000018 -604.935212391103 -0.000000000007 -604.935212391 10 6.023421653940e+02 -2.659851132769e+03 8.318897589193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.808771 -18.789853 -18.786200 -18.763769 -14.204384 -14.066801 -10.040541 -10.003230 -9.976660 -9.962568 -9.903991 -1.096135 -1.009424 -0.940242 -0.932302 -0.895836 -0.777430 -0.709467 -0.655441 -0.612859 -0.561809 -0.551907 -0.506886 -0.490500 -0.466928 -0.459077 -0.440940 -0.438496 -0.409674 -0.398784 -0.383299 -0.363736 -0.358038 -0.357343 -0.326804 -0.311538 -0.261162 -0.258064 -0.254014 -0.237358 -0.235044 -0.219954 -0.123903 -0.080525 0.014546 0.027171 0.042908 0.070553 0.081807 0.098250 0.116634 0.117784 0.144884 0.154856 0.159722 0.162575 0.183107 0.184685 0.196595 0.209750 0.231465 0.240781 0.255667 0.263065 0.271131 0.277462 0.285733 0.298661 0.335901 0.338122 0.356423 0.359415 0.390766 0.395772 0.432772 0.450242 0.458971 0.463912 0.488375 0.502185 0.527258 0.549573 0.555151 0.592607 0.654587 0.669434 0.702414 0.711740 0.726195 0.743715 0.782026 0.802582 0.827120 0.848903 0.862732 0.895972 0.915048 0.919772 0.936819 0.957789 0.990322 1.033998 1.057140 1.071281 1.075043 1.087230 1.167131 1.229495 1.274776 1.353567 1.407474 1.556296 1.658720 1.730873 1.753934 22.264778 22.482424 22.531503 22.606534 22.628235 31.336767 31.419802 41.458547 41.501605 41.544538 41.565041 29.116158 29.116576 29.117503 29.116731 22.047551 22.045494 15.957522 15.956303 15.954561 15.959895 15.956611 2.470589 2.478422 2.705126 2.820520 2.041723 1.924735 1.591676 1.944088 1.733587 1.714635 1.409515 1.845440 1.923686 1.975373 1.845507 1.815200 1.312732 2.002087 2.227373 1.447743 1.580843 1.279784 1.421806 1.257618 2.052390 2.244505 2.401438 2.422042 2.404952 1.901517 2.629529 2.490894 2.185553 1.901483 1.701152 2.483547 2.678361 1.246341 1.152793 1.829616 2.030793 2.117417 1.170149 1.412434 1.939266 1.267713 1.613178 2.265216 2.053356 1.174440 1.424890 2.533171 1.504439 1.486375 1.401866 1.495408 1.958613 1.760101 1.906836 1.599149 2.019497 1.660404 2.325480 2.765502 2.819618 2.253221 2.261206 2.326081 2.452920 2.682659 2.168572 2.360306 2.477975 2.489946 2.625250 2.581488 2.497560 2.331060 2.367933 2.616598 2.797177 2.755234 2.769929 2.929220 2.619016 2.802599 2.863260 2.765007 3.021106 3.025961 2.820779 2.485102 2.629649 2.635545 2.618546 2.820966 2.892751 2.835935 3.725804 3.627903 4.915395 5.087638 5.373034 5.339767 57.412544 57.405440 57.400294 57.382449 57.387475 80.066906 80.071633 105.852432 105.848771 105.840630 105.839754 6.023421653940D+02 PT1542.900S 2018-02-12T12:27:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C H H H H H H H H -0.304759 -0.216237 -0.150101 -0.149912 -0.004590 -0.576425 -0.216537 0.129941 -0.686904 0.234451 -0.153914 0.229747 0.229741 0.216778 0.228550 0.228560 0.290937 0.331259 0.339416 0.00000 -14.06680 -10.04054 -10.00323 -9.97666 -9.96257 -9.90399 -1.09613 -1.00942 -0.94024 -0.93230 -0.89584 -0.77743 -0.70947 -0.65544 -0.61286 -0.56181 -0.55191 -0.50689 -0.49050 -0.46693 -0.45908 -0.44094 -0.43850 -0.40967 -0.39878 -0.38330 -0.36374 -0.35804 -0.35734 -0.32680 -0.31154 -0.26116 -0.25806 -0.25401 -0.23736 -0.23504 -0.21995 -0.12390 -0.08052 0.01455 0.02717 0.04291 0.07055 0.08181 0.09825 0.11663 0.11778 0.14488 0.15486 0.15972 0.16257 0.18311 0.18468 0.19659 0.20975 0.23146 0.24078 0.25567 0.26307 0.27113 0.27746 0.28573 0.29866 0.33590 0.33812 0.35642 0.35942 0.39077 0.39577 0.43277 0.45024 0.45897 0.46391 0.48837 0.50218 0.52726 0.54957 0.55515 0.59261 0.65459 0.66943 0.70241 0.71174 0.72620 0.74371 0.78203 0.80258 0.82712 0.84890 0.86273 0.89597 0.91505 0.91977 0.93682 0.95779 0.99032 1.03400 1.05714 1.07128 1.07504 1.08723 1.16713 1.22949 1.27478 1.35357 1.40747 1.55630 1.65872 1.73087 1.75393 22.26478 22.48242 22.53150 22.60653 22.62823 31.33677 31.41980 41.45855 41.50160 41.54454 41.56504 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 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 -18.80877 -18.78985 -18.78620 -18.76377 -14.20438 -14.06680 -10.04054 -10.00323 -9.97666 -9.96257 -9.90399 -1.09613 -1.00942 -0.94024 -0.93230 -0.89584 -0.77743 -0.70947 -0.65544 -0.61286 -0.56181 -0.55191 -0.50689 -0.49050 -0.46693 -0.45908 -0.44094 -0.43850 -0.40967 -0.39878 -0.38330 -0.36374 -0.35804 -0.35734 -0.32680 -0.31154 -0.26116 -0.25806 -0.25401 -0.23736 -0.23504 -0.21995 -0.12390 -0.08052 0.01455 0.02717 0.04291 0.07055 0.08181 0.09825 0.11663 0.11778 0.14488 0.15486 0.15972 0.16257 0.18311 0.18468 0.19659 0.20975 0.23146 0.24078 0.25567 0.26307 0.27113 0.27746 0.28573 0.29866 0.33590 0.33812 0.35642 0.35942 0.39077 0.39577 0.43277 0.45024 0.45897 0.46391 0.48837 0.50218 0.52726 0.54957 0.55515 0.59261 0.65459 0.66943 0.70241 0.71174 0.72620 0.74371 0.78203 0.80258 0.82712 0.84890 0.86273 0.89597 0.91505 0.91977 0.93682 0.95779 0.99032 1.03400 1.05714 1.07128 1.07504 1.08723 1.16713 1.22949 1.27478 1.35357 1.40747 1.55630 1.65872 1.73087 1.75393 22.26478 22.48242 22.53150 22.60653 22.62823 31.33677 31.41980 41.45855 41.50160 41.54454 41.56504 0.58055 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00231 -0.09057 -0.03595 0.08090 0.00560 0.00963 0.01970 0.01437 0.01452 -0.01737 -0.02191 0.02825 -0.01101 -0.00497 0.00343 -0.00167 0.00090 0.01176 -0.02275 -0.00459 -0.01393 -0.01641 0.00190 0.00145 0.03295 0.00104 0.00092 0.00167 -0.00196 -0.00449 0.00353 0.00019 -0.00028 -0.01033 0.01442 -0.05740 -0.01205 -0.01299 0.00114 -0.00138 0.00483 0.01471 -0.00239 0.00419 -0.00490 0.00020 -0.00105 0.02305 -0.00259 -0.00753 -0.01728 0.00465 -0.00021 0.00652 -0.00153 -0.00394 0.01640 -0.00575 0.00870 0.01128 0.00064 0.00401 0.00239 0.00112 -0.00073 0.00844 0.00901 -0.00101 0.00364 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13240 0.85930 0.94763 0.90513 0.97074 1.17247 1.26962 0.18356 0.39752 0.48323 1.13256 0.85910 0.97987 0.86143 1.30319 1.05214 1.01312 0.42494 0.21675 0.37129 1.13272 0.85894 0.97928 0.94385 0.98810 1.19612 1.11448 0.27893 0.38139 0.42702 1.13278 0.85878 0.99506 0.93193 1.37467 0.88542 1.02163 0.43487 0.19079 0.34438 1.15965 0.83052 0.89325 0.64038 0.97498 0.96111 0.97616 0.14490 0.08079 0.29182 1.15914 0.83125 0.83247 0.73669 1.01767 1.00148 1.11302 0.19113 0.19581 0.46888 1.17444 0.81422 0.75084 0.59840 0.68709 0.90600 0.97924 0.01807 0.09056 0.19893 1.17420 0.81419 0.75095 0.35952 0.80917 0.87300 0.94006 -0.05273 -0.06585 0.23931 1.17422 0.81436 0.72595 0.68271 0.89776 0.88908 0.93332 0.17240 0.16098 0.22550 1.17458 0.81404 0.80291 0.20424 0.85584 0.84887 0.75541 0.06150 0.06032 0.17426 1.17447 0.81414 0.77528 0.45764 0.92592 0.92090 0.71679 0.08552 0.09513 0.18260 0.51217 0.25213 0.51303 0.25672 0.50696 0.27552 0.50929 0.26768 0.50872 0.26089 0.50649 0.19527 0.49133 0.18081 0.45839 0.16006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C H H H H H H H H -0.321613 -0.214394 -0.300832 -0.170329 0.046435 -0.547540 -0.217802 0.158180 -0.676278 0.248030 -0.148397 0.235694 0.230250 0.217523 0.223035 0.230383 0.298242 0.327862 0.381550 0.00000 1.29165750e+00 -2.85696425e+00 4.84540688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2831 -7.2617 1.2316 8.0639 -62.0078 -60.7350 -63.7456 10.2333 -2.3299 -1.0254 0.1550 1.4278 -1.5828 10.2333 -2.3299 -1.0254 52.4800 -55.3908 8.6641 -22.4968 -18.7888 9.2294 -2.3788 4.5935 13.0521 -0.8065 -1942.0077 -554.2606 -93.8502 85.9317 -28.9248 84.6507 17.0874 -8.1196 39.1700 -408.7319 -344.6847 -125.4750 12.5116 -20.9126 1.4028 0 -604.9352124 4.9E-9 5.212E-5 0.115214,1.0615592,-1.1767732,7.608216,-1.7322066,-0.7623563 C01 [X(C5H8N2O4)] 1.2916575 -2.8569642 0.4845407 @ 0.000010380 0.000044720 -0.000005711 -0.000036122 0.000166763 -0.000054860 0.000096363 0.000057431 -0.000008230 0.000041145 0.000102080 0.000003959 -0.000080366 -0.000034037 0.000018459 -0.000096796 -0.000057997 0.000009108 0.000071533 0.000001341 0.000007326 -0.000026601 -0.000011480 -0.000003625 -0.000021286 -0.000080338 -0.000008444 0.000020985 -0.000190572 0.000082565 -0.000053551 -0.000048921 0.000005352 -0.000004736 0.000001340 0.000006258 -0.000010027 -0.000009940 -0.000005003 -0.000002970 0.000020275 -0.000001331 -0.000002873 0.000012416 -0.000023921 -0.000003766 0.000009973 0.000018086 -0.000001678 0.000003154 -0.000016481 0.000012468 0.000043385 -0.000017492 0.000087896 -0.000029594 -0.000006016 152.06449999999995 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253588 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06449999999995 0 1 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5793.inp" -scrdir="/scratch/" chk=000253588-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 000253588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000209 0.000060 0.111939 0.038752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.870967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.6839954412 126 296 126 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.335321 0.000000 4.736736 4.293306 0.000000 4.202113 2.777995 2.278916 0.000000 3.711045 2.994733 1.327058 1.281948 0.000000 4.022179 4.890680 2.595950 4.232944 2.957364 0.000000 1.494192 2.730690 6.104028 5.205844 4.970488 5.500137 0.000000 2.372042 2.462357 2.368508 2.378072 1.447410 2.463326 3.750328 0.000000 2.424308 4.223680 7.137172 6.528354 6.129982 6.036227 1.525243 4.784198 0.000000 1.417170 1.249026 3.719367 2.849636 2.531030 3.786981 2.456075 1.485605 3.735298 0.000000 2.684317 3.673435 2.773505 3.642313 2.477399 1.350812 4.165570 1.403225 4.809665 2.502281 0.000000 2.118248 2.623667 6.318537 5.086934 5.091691 6.057773 1.104562 4.067815 2.199769 2.683602 4.721273 0.000000 2.121043 2.707967 6.342903 5.374296 5.201787 5.878735 1.105272 4.059551 2.200618 2.721091 4.557439 1.788225 0.000000 3.395521 4.855190 8.131766 7.344847 7.063938 7.128120 2.163336 5.766282 1.105182 4.589811 5.884812 2.544292 2.549253 0.000000 2.688253 4.682500 7.186280 6.872707 6.306229 5.784705 2.182401 4.887767 1.103902 4.039086 4.658728 3.116634 2.550605 1.788991 0.000000 2.677410 4.628164 7.154355 6.641273 6.205808 5.955936 2.178927 4.884720 1.103501 4.005716 4.808678 2.549489 3.114818 1.789538 1.792320 0.000000 2.219001 3.864310 3.862297 4.486767 3.434459 2.096410 3.599214 2.116350 3.967501 2.632668 1.093130 4.315803 4.053841 5.058757 3.692531 3.968320 0.000000 4.550069 5.733004 3.551277 5.248391 3.974798 1.018588 5.977552 3.371612 6.285099 4.569762 2.069020 6.627624 6.384247 7.381476 5.899461 6.151692 2.386869 0.000000 4.652267 5.074530 1.820394 3.834877 2.596049 1.034960 6.135630 2.654442 6.834646 4.121081 2.030808 6.585939 6.467746 7.911670 6.663499 6.767510 2.992611 1.803887 0.000000 C5H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:9,7,11,8,10,6,5,2,3,4,1/E:(9,10)/CRV:3.3,4.3,5.3,8.1,9.1,10.1/rA:19OO1O1O1NNCC3CC3C3HHHHHHHH/rB:;;;s3s4;;s1;s5;s7;s1s2s8;s6s8;s7;s7;s9;s9;s9;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 1.8900636 0.6504650 0.4919717 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= 3403 NPrTT= 17646 LenC2= 3166 LenP2D= 11069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -604.564066283020 -604.591854770470 -0.027788487449 -604.414966407443 0.176888363026 -604.104684529815 0.310281877628 -604.104745921893 -0.000061392078 -604.232341878412 -0.127595956519 -603.803697863678 0.428644014734 -600.729801395901 3.073896467778 -604.761997265052 -4.032195869152 -604.522711229747 0.239286035306 -604.882148869015 -0.359437639268 -604.920243393659 -0.038094524644 -604.933202089959 -0.012958696300 -604.934877433918 -0.001675343960 -604.935193611359 -0.000316177441 -604.935199176959 -0.000005565600 -604.935201047955 -0.000001870996 -604.935201127857 -0.000000079901 -604.935201149049 -0.000000021192 -604.935201156366 -0.000000007317 -604.935201158190 -0.000000001824 -604.935201158316 -0.000000000125 -604.935201158319 -0.000000000003 -604.935201158 23 6.023422202224e+02 -2.659851271362e+03 8.318898545397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33048944. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.88D-15 1.67D-09 XBig12= 4.47D+02 1.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.88D-15 1.67D-09 XBig12= 2.31D+02 3.49D+00. 57 vectors produced by pass 2 Test12= 5.88D-15 1.67D-09 XBig12= 1.90D+00 1.74D-01. 57 vectors produced by pass 3 Test12= 5.88D-15 1.67D-09 XBig12= 1.17D-03 4.68D-03. 41 vectors produced by pass 4 Test12= 5.88D-15 1.67D-09 XBig12= 1.68D-07 4.46D-05. 5 vectors produced by pass 5 Test12= 5.88D-15 1.67D-09 XBig12= 1.33D-11 8.48D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.67D-09 XBig12= 3.24D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.217 -5.566 112.788 -1.006 -1.805 44.810 193.929 -28.996 316.516 -0.632 -9.122 68.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.900S 2018-02-12T12:30:06.000+01:00 -18.80877 -18.78985 -18.78619 -18.76377 -14.20438 -14.06681 -10.04054 -10.00323 -9.97666 -9.96257 -9.90399 -1.09613 -1.00942 -0.94024 -0.93230 -0.89584 -0.77743 -0.70946 -0.65544 -0.61286 -0.56181 -0.55191 -0.50689 -0.49050 -0.46693 -0.45907 -0.44094 -0.43849 -0.40967 -0.39878 -0.38330 -0.36373 -0.35804 -0.35734 -0.32680 -0.31154 -0.26116 -0.25806 -0.25401 -0.23736 -0.23504 -0.21995 -0.12390 -0.08053 0.01454 0.02717 0.04291 0.07055 0.08181 0.09825 0.11664 0.11779 0.14488 0.15486 0.15973 0.16257 0.18310 0.18469 0.19660 0.20973 0.23147 0.24083 0.25566 0.26306 0.27115 0.27750 0.28576 0.29866 0.33591 0.33811 0.35646 0.35942 0.39077 0.39581 0.43277 0.45025 0.45898 0.46393 0.48838 0.50219 0.52726 0.54958 0.55516 0.59260 0.65460 0.66943 0.70242 0.71174 0.72621 0.74375 0.78202 0.80258 0.82710 0.84890 0.86273 0.89600 0.91504 0.91978 0.93681 0.95780 0.99035 1.03404 1.05714 1.07128 1.07504 1.08725 1.16722 1.22948 1.27476 1.35358 1.40744 1.55630 1.65874 1.73087 1.75394 22.26478 22.48243 22.53151 22.60654 22.62824 31.33677 31.41980 41.45855 41.50160 41.54454 41.56504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C H H H H H H H H -0.321626 -0.214412 -0.300840 -0.170341 0.046420 -0.547583 -0.217825 0.158258 -0.676199 0.248125 -0.148465 0.235679 0.230252 0.217503 0.223010 0.230365 0.298238 0.327880 0.381564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N C C C C C -0.321626 -0.214412 -0.300840 -0.170341 0.046420 0.161861 0.248105 0.158258 -0.005321 0.248125 0.149773 0.00000 1.32449285e+00 2.88161284e+00 -8.80906645e-02 1.15216919e+02 -5.56597129e+00 1.12787930e+02 -1.00628472e+00 -1.80491924e+00 4.48095629e+01 -9.2210 -0.0012 -0.0012 -0.0011 2.5895 4.1579 22.7221 56.6089 70.1203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1392 56.5841 70.1107 108.3452 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