Gaussian 09 GINC-KIMIK2030 CBGUSER 000226327 EM64L-G09RevD.01 12-Jan-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27249.inp" -scrdir="/scratch/" chk=000226327.chk nprocshared=4 mem=7500MB #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 000226327 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 4 10 5 12 6 13 5 6 7 8 9 15 9 16 17 11 18 19 14 20 21 22 23 24 25 26 27 28 1.3635 1.4257 1.3624 1.4262 1.3625 1.4261 1.3948 1.3948 1.3949 1.3949 1.3948 1.0846 1.395 1.0866 1.0862 1.4927 1.0979 1.0953 1.3377 1.0867 1.095 1.0954 1.0953 1.0946 1.0946 1.0935 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 4 5 6 1 1 5 2 2 4 3 3 4 5 5 9 6 6 9 7 7 8 1 1 1 11 11 18 10 10 14 2 2 2 21 21 22 3 3 3 24 24 25 11 11 27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 12 13 5 6 6 4 7 7 4 8 8 9 15 15 9 16 16 8 17 17 11 18 19 18 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 116.9927 117.0234 117.0261 119.992 120.003 120.0049 120.5742 119.4275 119.9983 120.5511 119.4471 120.0017 120.0015 124.0678 115.9307 119.9931 120.4057 119.6012 120.0004 120.0714 119.9282 108.7534 111.7995 107.7263 111.9014 109.2207 107.3212 123.9525 117.3922 118.6552 107.0891 111.6174 111.6377 106.8409 106.8684 112.403 110.5087 110.6235 108.2598 110.0949 108.6502 108.6396 120.4258 121.5384 118.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 12 12 5 5 5 13 13 6 6 6 1 1 6 6 1 1 5 5 2 2 4 4 3 3 4 4 5 5 15 15 6 6 16 16 1 1 18 18 19 19 10 10 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 4 4 10 10 10 5 5 12 12 12 6 6 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 5 6 11 18 19 4 7 21 22 23 4 8 24 25 26 2 7 2 7 3 8 3 8 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 14 20 14 20 14 20 27 28 27 28 -89.9945 89.892 117.6528 -6.407 -124.0842 -179.9964 0.004 -179.9859 -63.3796 63.3637 90.0005 -90.0936 61.5253 -60.664 -179.5964 -0.1043 179.8952 -179.9909 0.0087 0.0241 -179.8814 179.9106 0.0052 179.987 0.0115 -0.0126 -179.9881 -179.9216 0.0241 -0.0151 179.9306 0.0026 -179.9792 179.9801 -0.0017 0.0112 179.9931 -179.9349 0.0469 -119.8507 60.2654 4.1486 -175.7353 122.8336 -57.0503 -179.9812 0.1819 -0.0987 -179.9356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5946 LenP2D= 20064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.34D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00596 0.01227 0.01349 0.01470 0.01778 0.02102 0.02156 0.02157 0.02160 0.02164 0.02166 0.02190 0.02200 0.02251 0.02657 0.02943 0.02970 0.03320 0.06167 0.06839 0.09944 0.10221 0.10716 0.10783 0.11303 0.14108 0.14482 0.15455 0.15926 0.15998 0.16003 0.16005 0.16010 0.16018 0.16042 0.16045 0.16090 0.16167 0.20529 0.21187 0.22086 0.22794 0.23623 0.24733 0.24894 0.25040 0.27056 0.27588 0.32281 0.32934 0.34008 0.34046 0.34207 0.34213 0.34271 0.34294 0.34426 0.34641 0.35204 0.35222 0.35270 0.35406 0.35482 0.35699 0.36743 0.41500 0.42417 0.42676 0.43784 0.46487 0.47360 0.47700 0.48887 0.51848 0.52983 0.55350 0.59168 RFO step: Lambda=-2.51547923D-07. 1 2 3 0.00183678 0.00000156 0.00000000 0.00000093 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A40 A41 A42 A43 A44 A45 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 2.66708 2.83759 2.64894 2.76809 2.67654 2.79986 2.69516 2.68306 2.67883 2.67066 2.67129 2.06668 2.66196 2.06701 2.06990 2.84966 2.09096 2.08681 2.56330 2.07611 2.07851 2.09338 2.09297 2.09166 2.08695 2.08042 2.07087 2.07374 2.00227 2.04371 2.00546 2.08546 2.11665 2.08042 2.01819 2.17165 2.09325 2.11146 2.06129 2.10933 2.09072 2.10551 2.08687 2.08275 2.07073 2.12970 2.10954 2.08321 2.09041 1.94892 1.91031 1.78784 1.94762 1.94463 1.91817 2.15889 2.01559 2.10867 1.83163 1.94578 1.94349 1.91570 1.91443 1.91135 1.92004 1.93621 1.83877 1.91862 1.91752 1.93135 2.12371 2.12067 2.03880 -1.92988 1.25062 1.14278 -1.02266 -3.05753 -3.12724 0.02944 3.13077 -1.07968 1.06072 1.14561 -2.04620 1.11232 -1.01440 -3.10507 0.04471 -3.11125 -3.13498 -0.00775 -0.06537 3.12782 3.11502 0.02502 3.11133 -0.01617 -0.01456 3.14113 -3.11107 0.03461 -0.01962 3.12606 0.02025 -3.12969 -3.13528 -0.00204 -0.00323 -3.13643 3.13413 0.00093 -2.20819 0.92451 -0.06388 3.06882 2.08751 -1.06297 -3.12278 0.01906 0.02815 -3.11319 -0.00007 0.00018 -0.00008 -0.00008 -0.00018 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00010 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00040 -0.00011 -0.00005 -0.00024 0.00015 0.00007 -0.00012 0.00005 0.00007 0.00017 -0.00001 0.00008 0.00003 -0.00003 -0.00012 -0.00003 0.00000 0.00007 -0.00003 0.00009 -0.00010 -0.00010 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00011 0.00021 -0.00021 0.00011 -0.00006 -0.00005 0.00015 -0.00018 0.00003 -0.00015 0.00012 0.00006 0.00005 0.00035 -0.00040 0.00006 0.00006 -0.00012 -0.00015 0.00018 -0.00002 -0.00020 -0.00021 -0.00020 0.00021 0.00021 0.00016 0.00019 -0.00008 -0.00011 -0.00005 -0.00005 -0.00009 -0.00018 -0.00016 0.00049 -0.00005 -0.00018 0.00000 0.00014 0.00010 -0.00003 -0.00010 0.00004 0.00006 0.00061 0.00051 0.00121 0.00123 0.00125 0.00033 0.00029 -0.00057 -0.00084 -0.00031 0.00001 0.00066 -0.00049 -0.00053 -0.00040 -0.00033 -0.00030 -0.00024 -0.00021 0.00076 0.00009 0.00067 -0.00001 0.00019 0.00014 0.00016 0.00010 -0.00038 -0.00038 0.00027 0.00027 0.00011 -0.00006 0.00017 0.00001 -0.00032 -0.00016 -0.00032 -0.00015 0.00021 -0.00009 -0.00005 -0.00036 0.00046 0.00015 -0.00025 -0.00011 0.00007 0.00021 -0.00007 0.00036 -0.00014 -0.00015 -0.00021 -0.00003 -0.00001 0.00011 -0.00008 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00008 -0.00002 -0.00004 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00012 0.00016 0.00011 0.00015 -0.00023 0.00007 -0.00003 0.00009 -0.00006 -0.00013 0.00017 -0.00008 0.00002 0.00007 -0.00008 -0.00002 0.00003 -0.00001 0.00006 -0.00004 -0.00001 -0.00001 -0.00012 0.00007 0.00018 -0.00010 -0.00005 0.00008 0.00002 -0.00010 0.00013 0.00002 0.00012 -0.00009 -0.00012 -0.00005 -0.00002 -0.00003 0.00002 0.00009 0.00001 -0.00007 -0.00011 0.00003 0.00009 0.00047 0.00050 -0.00030 -0.00044 -0.00038 0.00074 0.00068 -0.00063 -0.00065 -0.00062 0.00075 -0.00006 -0.00039 -0.00047 -0.00039 -0.00015 -0.00009 -0.00018 -0.00012 -0.00063 0.00019 -0.00060 0.00022 0.00018 0.00028 0.00011 0.00021 0.00050 0.00045 -0.00031 -0.00036 -0.00020 0.00023 -0.00030 0.00013 0.00030 -0.00013 0.00035 -0.00008 0.00101 0.00109 0.00098 0.00106 0.00098 0.00106 -0.00001 -0.00029 -0.00010 -0.00038 -0.00021 0.00077 -0.00026 -0.00021 -0.00045 0.00012 0.00005 0.00000 -0.00004 0.00005 0.00016 0.00000 0.00004 0.00003 -0.00004 -0.00020 -0.00005 -0.00004 0.00003 0.00000 0.00010 -0.00008 -0.00009 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00037 -0.00010 0.00026 -0.00028 0.00003 0.00012 -0.00009 -0.00003 -0.00028 0.00028 -0.00001 0.00007 0.00042 -0.00048 0.00005 0.00008 -0.00013 -0.00010 0.00014 -0.00004 -0.00021 -0.00033 -0.00013 0.00039 0.00011 0.00011 0.00027 -0.00006 -0.00021 0.00008 -0.00003 0.00003 -0.00028 -0.00028 0.00044 -0.00007 -0.00021 0.00002 0.00023 0.00010 -0.00009 -0.00022 0.00007 0.00015 0.00108 0.00101 0.00091 0.00079 0.00087 0.00106 0.00097 -0.00120 -0.00149 -0.00093 0.00075 0.00061 -0.00089 -0.00100 -0.00079 -0.00048 -0.00039 -0.00042 -0.00033 0.00014 0.00028 0.00007 0.00021 0.00037 0.00042 0.00027 0.00032 0.00012 0.00006 -0.00003 -0.00009 -0.00010 0.00017 -0.00013 0.00014 -0.00002 -0.00029 0.00004 -0.00023 0.00122 0.00100 0.00093 0.00070 0.00144 0.00121 -0.00026 -0.00040 -0.00002 -0.00017 2.66687 2.83836 2.64869 2.76788 2.67610 2.79998 2.69522 2.68306 2.67879 2.67070 2.67145 2.06668 2.66200 2.06704 2.06986 2.84946 2.09091 2.08677 2.56333 2.07611 2.07862 2.09330 2.09288 2.09161 2.08697 2.08040 2.07086 2.07370 2.00228 2.04408 2.00536 2.08572 2.11637 2.08045 2.01831 2.17156 2.09322 2.11118 2.06157 2.10932 2.09079 2.10593 2.08639 2.08280 2.07081 2.12957 2.10944 2.08335 2.09037 1.94872 1.90998 1.78771 1.94801 1.94475 1.91828 2.15915 2.01553 2.10847 1.83170 1.94575 1.94352 1.91542 1.91416 1.91179 1.91997 1.93601 1.83880 1.91885 1.91762 1.93126 2.12350 2.12074 2.03895 -1.92881 1.25163 1.14370 -1.02186 -3.05666 -3.12618 0.03041 3.12957 -1.08117 1.05980 1.14636 -2.04559 1.11143 -1.01540 -3.10586 0.04423 -3.11164 -3.13540 -0.00808 -0.06523 3.12810 3.11509 0.02523 3.11171 -0.01575 -0.01428 3.14144 -3.11095 0.03468 -0.01965 3.12597 0.02016 -3.12952 -3.13541 -0.00190 -0.00325 -3.13673 3.13417 0.00069 -2.20697 0.92551 -0.06296 3.06952 2.08894 -1.06176 -3.12304 0.01865 0.02813 -3.11336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000033 0.008069 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.159754e-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 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 4 10 5 12 6 13 5 6 7 8 9 15 9 16 17 11 18 19 14 20 21 22 23 24 25 26 27 28 1.4114 1.5016 1.4018 1.4648 1.4164 1.4816 1.4262 1.4198 1.4176 1.4133 1.4136 1.0936 1.4087 1.0938 1.0953 1.508 1.1065 1.1043 1.3564 1.0986 1.0999 1.1078 1.1076 1.1069 1.1044 1.1009 1.0959 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 A40 A41 A42 A43 A44 A45 4 5 6 1 1 5 2 2 4 3 3 4 5 5 9 6 6 9 7 7 8 1 1 1 11 11 18 10 10 14 2 2 2 21 21 22 3 3 3 24 24 25 11 11 27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 12 13 5 6 6 4 7 7 4 8 8 9 15 15 9 16 16 8 17 17 11 18 19 18 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 114.7216 117.096 114.9043 119.4883 121.2754 119.1993 115.6337 124.4266 119.9342 120.9776 118.103 120.8558 119.7895 120.6369 119.5687 119.3327 118.644 122.0228 120.8676 119.3592 119.7714 111.6651 109.4528 102.4356 111.5903 111.4193 109.9032 123.695 115.4849 120.8181 104.9444 111.4849 111.354 109.7615 109.6889 109.5123 110.0103 110.9368 105.354 109.9288 109.8658 110.6583 121.6797 121.5056 116.8147 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-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 10 10 4 4 4 12 12 5 5 5 13 13 6 6 6 1 1 6 6 1 1 5 5 2 2 4 4 3 3 4 4 5 5 15 15 6 6 16 16 1 1 18 18 19 19 10 10 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 4 4 10 10 10 5 5 12 12 12 6 6 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 5 6 11 18 19 4 7 21 22 23 4 8 24 25 26 2 7 2 7 3 8 3 8 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 14 20 14 20 14 20 27 28 27 -110.5742 71.6551 65.4765 -58.5938 -175.1836 -179.1778 1.6869 179.3798 -61.861 60.775 65.6383 -117.2383 63.731 -58.121 -177.9075 2.5614 -178.2615 -179.6213 -0.4442 -3.7454 179.2106 178.4776 1.4336 178.2663 -0.9263 -0.8341 179.9733 -178.2509 1.9833 -1.1239 179.1103 1.1604 -179.3183 -179.6383 -0.117 -0.1851 -179.7045 179.5725 0.0531 -126.5201 52.9707 -3.6603 175.8305 119.6054 -60.9039 -178.9224 1.092 1.6129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769366 0.000000 2.769136 4.788905 0.000000 1.363478 2.394728 2.394498 0.000000 2.388685 1.362399 3.664057 1.394791 0.000000 2.388802 3.664163 1.362471 1.394772 2.415892 0.000000 3.660736 2.381043 4.152129 2.415935 1.394915 2.789701 0.000000 3.660851 4.152126 2.381357 2.415975 2.789773 1.394931 2.416011 0.000000 4.153175 3.655242 3.655597 2.789698 2.415969 2.416050 1.394784 1.394980 0.000000 1.425660 3.392221 3.389799 2.378260 3.225661 3.224941 4.460905 4.460335 4.964302 0.000000 2.372540 3.367577 4.828444 3.382385 3.779316 4.508630 5.100536 5.662136 5.907893 1.492688 0.000000 4.193872 1.426151 6.029292 3.674910 2.378160 4.792556 2.696301 4.958232 4.090654 4.737686 4.535108 0.000000 3.393976 5.511579 1.426090 3.232956 4.467222 2.378203 4.966301 3.219348 4.457445 4.260933 5.587158 6.756084 0.000000 3.438722 3.551498 5.774822 4.136077 4.179215 5.285086 5.352767 6.254428 6.283101 2.499587 1.337691 4.399527 6.696109 0.000000 4.576728 2.687328 5.234320 3.424286 2.194759 3.872287 1.084552 3.369652 2.108232 5.313209 5.750725 2.393546 6.018922 5.815914 0.000000 4.543984 5.238704 2.626568 3.403398 3.876378 2.158913 3.398015 1.086625 2.150402 5.276826 6.575600 6.012409 3.299670 7.196836 4.252039 0.000000 5.239344 4.532801 4.531828 3.875868 3.400756 3.399885 2.154861 2.153515 1.086170 6.020514 6.946290 4.712741 5.266666 7.238905 2.413556 2.473636 0.000000 2.097703 3.525093 3.363137 2.463150 3.176454 3.087346 4.192739 4.125523 4.587361 1.097881 2.157784 4.743828 4.515860 2.651995 5.024093 4.895192 5.575270 0.000000 2.045262 4.434730 3.372525 3.104864 4.173029 3.637942 5.365149 4.960306 5.690341 1.095311 2.122334 5.806823 4.088131 3.210514 6.283698 5.628032 6.740966 1.766662 0.000000 2.732915 3.817251 5.305729 3.928008 4.355223 5.081525 5.736006 6.305235 6.579909 2.213997 1.086744 4.964246 5.821382 2.089178 6.373016 7.219306 7.639251 3.114408 2.540269 0.000000 4.671912 2.037301 6.824700 4.431379 3.272786 5.666963 3.776624 5.972230 5.171081 5.078278 4.547165 1.094955 7.508802 4.264624 3.470527 7.041526 5.807526 5.199904 6.131188 4.834674 0.000000 4.692295 2.093977 6.285415 4.036421 2.720023 5.011776 2.707339 5.004958 4.019251 5.033740 4.896575 1.095362 7.182727 4.542545 2.214501 6.008869 4.507748 4.801278 6.124571 5.504796 1.758891 0.000000 4.693333 2.094147 6.286159 4.036589 2.720162 5.011985 2.707379 5.005220 4.019407 5.475161 5.394112 1.095264 6.854140 5.406864 2.214594 6.009479 4.507978 5.539229 6.501288 5.724676 1.759126 1.820409 0.000000 4.169484 5.893778 2.079808 3.718446 4.751904 2.689996 4.974243 3.065798 4.260644 5.160770 6.469038 7.005661 1.094578 7.522494 5.965429 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168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78879 -18.76708 -18.76274 -9.95823 -9.95022 -9.94754 -9.94567 -9.93783 -9.93322 -9.89966 -9.89492 -9.89300 -9.89099 -9.88447 -0.99404 -0.97893 -0.96062 -0.77992 -0.71725 -0.69201 -0.68190 -0.64177 -0.62948 -0.60822 -0.54168 -0.53791 -0.50033 -0.49065 -0.46501 -0.45690 -0.43779 -0.42747 -0.41604 -0.41245 -0.40841 -0.39562 -0.39113 -0.37618 -0.36028 -0.34675 -0.33973 -0.32906 -0.31243 -0.29833 -0.28701 -0.27119 -0.26828 -0.22903 -0.21833 -0.20828 -0.20367 -0.18748 -0.03103 -0.01976 -0.01416 0.04538 0.07246 0.09404 0.10074 0.11339 0.11786 0.12595 0.13241 0.13587 0.14554 0.14619 0.16082 0.16362 0.17250 0.17870 0.18141 0.18559 0.18856 0.20135 0.20750 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13215 0.85958 0.93022 0.88835 1.18905 1.15640 1.14714 0.32290 0.27648 0.35614 1.13221 0.85944 0.93975 0.88678 1.09722 1.08482 1.28902 0.26668 0.22111 0.44684 1.13214 0.85962 0.92904 0.88802 1.28069 1.08142 1.12998 0.39399 0.25473 0.32559 1.17425 0.81388 0.76279 0.28600 0.89527 0.84929 0.86235 0.07844 -0.00602 0.19765 1.17434 0.81385 0.77595 0.26826 0.78857 0.96535 0.83081 0.01134 -0.08021 0.17760 1.17434 0.81389 0.76996 0.28483 0.92688 0.80321 0.84989 -0.00489 -0.03241 0.16549 1.17425 0.81408 0.74538 0.52425 0.91220 0.93168 0.82566 0.05165 0.14641 0.25778 1.17431 0.81406 0.74911 0.52552 0.92230 0.91509 0.81312 0.18830 0.04253 0.23899 1.17436 0.81408 0.75209 0.53047 0.91124 0.93243 0.78307 0.06468 0.04760 0.22556 1.17434 0.81413 0.75077 0.63224 0.85374 0.93167 0.84350 0.06011 0.16834 0.13876 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AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728175 0.000000 2.882629 4.861490 0.000000 1.411358 2.393495 2.468213 0.000000 2.451066 1.401760 3.760189 1.426220 0.000000 2.467473 3.700425 1.416366 1.419813 2.454736 0.000000 3.746318 2.494247 4.241980 2.461986 1.417576 2.826288 0.000000 3.759355 4.239856 2.426764 2.464017 2.840763 1.413250 2.454744 0.000000 4.242741 3.762891 3.716443 2.831629 2.449255 2.435582 1.413586 1.408651 0.000000 1.501588 3.673473 3.180397 2.453427 3.479508 3.162227 4.692538 4.457683 5.075252 0.000000 2.490114 3.476363 4.220002 3.021743 3.534579 3.878233 4.651147 4.908539 5.221813 1.507974 0.000000 4.192398 1.464809 6.172313 3.731160 2.445628 4.899733 2.873774 5.130189 4.286733 5.076853 4.646607 0.000000 3.072627 5.339227 1.481621 3.101127 4.424035 2.443089 5.074356 3.495141 4.692824 3.594217 4.935942 6.696563 0.000000 3.608178 4.391022 4.588165 3.797090 4.245382 4.319430 5.071733 5.120985 5.444364 2.526551 1.356439 5.397020 5.573776 0.000000 4.634943 2.775786 5.335331 3.457860 2.187610 3.919819 1.093639 3.439163 2.172562 5.573761 5.347683 2.557517 6.139829 5.732137 0.000000 4.627637 5.332478 2.621083 3.442860 3.934277 2.162348 3.456582 1.093815 2.194259 5.192303 5.718143 6.206322 3.673502 5.790396 4.355717 0.000000 5.338053 4.658199 4.595950 3.926959 3.438330 3.429283 2.171699 2.171718 1.095343 6.139077 6.209564 4.936145 5.582033 6.308643 2.490292 2.532646 0.000000 2.141433 4.454210 2.520320 2.718690 3.944911 2.896571 4.954960 4.163015 5.029504 1.106488 2.173994 5.858976 3.104679 2.670390 5.930834 4.700716 6.043530 0.000000 2.046555 4.277113 3.903136 3.314947 4.312024 4.065036 5.615698 5.424702 6.065406 1.104293 2.170188 5.661371 3.952414 3.251530 6.463029 6.135448 7.146062 1.809894 0.000000 2.773175 3.031236 5.024047 3.363960 3.521459 4.487284 4.711915 5.464100 5.546290 2.215094 1.098630 4.036541 5.619897 2.138654 5.238274 6.382334 6.523076 3.127161 2.594629 0.000000 4.592627 2.046074 6.907252 4.439342 3.322078 5.727129 3.947025 6.113050 5.354706 5.375632 4.868664 1.099901 7.322526 5.711972 3.650953 7.201240 6.033223 6.286926 5.785158 4.054672 0.000000 4.732830 2.135754 6.445681 4.107048 2.775187 5.132380 2.856077 5.176804 4.201047 5.413250 4.742314 1.107769 7.180641 5.228342 2.342478 6.209251 4.712575 6.105115 6.119703 4.192071 1.805783 0.000000 4.696214 2.133970 6.437710 4.091578 2.765371 5.117939 2.861301 5.177907 4.213680 5.787157 5.554343 1.107552 6.860745 6.327886 2.360414 6.212720 4.735042 6.504932 6.369250 5.024340 1.804801 1.809261 0.000000 3.738506 5.637658 2.131354 3.519267 4.648384 2.754140 5.093493 3.469131 4.598612 4.528799 5.812775 6.883334 1.106857 6.473523 6.108456 3.534953 5.374276 4.131886 4.909532 6.413086 7.571203 7.408024 6.869692 0.000000 2.386624 4.807756 2.141080 2.839987 4.145974 2.725591 5.053868 3.981387 4.980740 3.043569 4.474150 6.205824 1.104369 5.337541 6.072935 4.408045 5.967886 2.857119 3.199319 5.017430 6.699799 6.804704 6.419595 1.810542 0.000000 3.870474 6.317748 2.066639 4.055776 5.429685 3.334371 6.082253 4.322941 5.615420 4.052662 5.431138 7.708626 1.100912 5.952024 7.162377 4.311418 6.458544 3.368600 4.270643 6.215546 8.301478 8.162318 7.926149 1.807017 1.813698 0.000000 4.502587 4.753714 5.589864 4.598885 4.769808 5.186277 5.474573 5.826897 5.947533 3.528205 2.145254 5.513705 6.627125 1.095855 5.964528 6.514484 6.717921 3.764134 4.177323 2.494957 5.751504 5.172654 6.514385 7.490260 6.383487 7.035040 0.000000 3.936427 5.101736 4.188460 4.014816 4.684071 4.174687 5.375652 4.924125 5.465538 2.784902 2.144742 6.181714 5.275422 1.097377 6.141014 5.409558 6.282492 2.465905 3.552065 3.121565 6.611437 5.999708 7.028915 6.206398 5.229419 5.505983 1.868182 0.000000 0.7434198 0.6324148 0.4424566 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5972 LenP2D= 20176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.080422482865 -652.152369674758 -0.071947191893 -652.276002887400 -0.123633212643 -652.288295624649 -0.012292737248 -652.296008550062 -0.007712925414 -652.296823488976 -0.000814938914 -652.296837127932 -0.000013638956 -652.296844311476 -0.000007183544 -652.296898318653 -0.000054007177 -652.296898450896 -0.000000132243 -652.296898646463 -0.000000195567 -652.296898702693 -0.000000056230 -652.296898713385 -0.000000010692 -652.296898713691 -0.000000000306 -652.296898713730 -0.000000000039 -652.296898713742 -0.000000000012 -652.296898714 16 6.502473186469e+02 -3.344894747403e+03 1.131930004096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 983040000 MDV= 882164401 LenX= 882164401 LenY= 882135736 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34820326e-02 -8.31871211e-01 3.36002917e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006784797 0.010774257 0.034793989 -0.023725723 0.022527066 0.011088316 -0.001733829 0.029532181 -0.025587257 -0.002926969 -0.000696149 -0.000649932 0.006014182 -0.025000691 -0.005396158 0.005936698 -0.018581772 0.000641370 0.016408270 -0.014747302 -0.006689880 0.015229699 -0.007194263 -0.004776788 0.005579031 -0.000075588 -0.002804399 -0.016291610 0.016252581 -0.013864488 -0.000553954 0.003960122 0.000298483 -0.017190844 -0.009421745 0.004896907 0.005238790 0.006771470 0.013557901 -0.009138897 -0.003264249 -0.005378186 -0.006473788 -0.002979208 0.002079220 0.004736826 0.004543891 -0.001456845 0.003335201 -0.004669906 -0.002085118 0.000221249 -0.003717795 -0.005043361 0.004137835 0.008326987 0.000179008 0.001468125 0.002977126 0.008271136 -0.004674394 0.004538277 0.002237848 0.004154840 -0.005757904 -0.006282065 0.006760809 -0.006532502 0.000971185 0.007546437 -0.005332962 0.004246157 -0.004093372 -0.000793913 0.008051469 0.000565877 0.004726543 -0.003409637 -0.008188508 -0.002180082 -0.000271000 0.000873223 -0.003984467 -0.007617874 0.034793989 0.010068784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.321720466805 -652.321731478567 -0.000011011762 -652.321730890670 0.000000587897 -652.321731671872 -0.000000781202 -652.321731675906 -0.000000004034 -652.321731677687 -0.000000001781 -652.321731677845 -0.000000000157 -652.321731677850 -0.000000000005 -652.321731678 8 6.491419602626e+02 -3.332650423914e+03 1.126588665955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 983040000 MDV= 882164401 LenX= 882164401 LenY= 882135736 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790395 -18.773961 -18.771229 -9.963259 -9.954558 -9.951272 -9.949793 -9.943611 -9.933493 -9.905804 -9.903688 -9.903286 -9.896982 -9.896361 -0.969838 -0.952925 -0.933023 -0.768789 -0.711382 -0.683414 -0.673841 -0.634103 -0.621297 -0.604159 -0.537772 -0.533663 -0.501683 -0.477043 -0.453366 -0.443483 -0.425624 -0.416579 -0.412763 -0.403098 -0.396039 -0.388355 -0.380621 -0.375842 -0.367919 -0.343980 -0.334593 -0.329211 -0.314617 -0.296745 -0.288996 -0.274149 -0.267096 -0.241344 -0.233899 -0.210488 -0.197129 -0.186144 -0.036638 -0.029792 -0.021255 0.033246 0.054830 0.077851 0.091056 0.095600 0.106438 0.124340 0.125080 0.134438 0.141632 0.145608 0.153822 0.163005 0.166904 0.168699 0.171074 0.176490 0.179625 0.185564 0.201270 0.209364 0.222970 0.225756 0.241840 0.246688 0.254990 0.259402 0.267759 0.284885 0.291828 0.296273 0.301993 0.305505 0.311521 0.317241 0.341896 0.347740 0.351988 0.365446 0.366587 0.377588 0.383627 0.389673 0.402996 0.408231 0.417203 0.425348 0.430856 0.441374 0.480157 0.490761 0.511141 0.519492 0.536274 0.553042 0.562055 0.576666 0.602880 0.610617 0.620889 0.639743 0.664796 0.710288 0.744470 0.765151 0.799611 0.827756 0.840712 0.846727 0.868873 0.884608 0.893503 0.917471 0.941067 0.950423 0.984390 0.988117 1.015907 1.042748 1.047002 1.050376 1.083112 1.093493 1.114472 1.125610 1.145668 1.151580 1.168911 1.179779 1.182413 1.201983 1.231310 1.286749 1.326742 1.375786 1.443472 1.729300 1.768443 1.806489 22.271358 22.407200 22.515498 22.529886 22.553826 22.582491 22.601091 22.653692 22.680256 22.697105 22.782236 41.551445 41.570278 41.581392 29.116395 29.117626 29.117140 15.955832 15.956035 15.954823 15.958221 15.958624 15.958607 15.955913 15.956308 15.954706 15.954497 15.957046 2.482625 2.476644 2.625133 1.600971 1.577905 1.722800 1.714139 1.655304 1.635448 1.657590 1.631658 1.639371 1.370234 1.485807 1.559409 1.453619 1.558339 1.166141 1.219394 1.272013 1.210101 1.391268 1.236367 1.376190 1.282236 1.382797 1.347690 1.273314 1.255059 1.693160 1.923654 2.088139 1.702924 2.054256 1.196204 2.203289 1.776238 1.801782 1.539110 1.522162 1.655538 2.058024 1.867208 1.950710 1.177015 1.745476 1.199403 1.570048 1.174564 1.183245 1.199326 1.298799 1.267163 1.431111 1.520189 1.308352 1.777366 1.506651 1.739291 1.181200 1.581006 1.961442 1.144769 1.189765 1.316151 1.281660 1.505354 1.414760 1.577341 1.457703 1.541116 1.453935 2.152584 1.638575 1.648568 1.708217 1.817021 1.861698 1.397803 1.896261 1.335074 1.410089 1.632906 2.001229 2.241295 1.936725 1.876970 1.787997 1.592363 2.102878 1.996625 1.898047 2.227911 2.012552 1.787335 2.169806 1.817577 2.502957 2.594046 2.793449 2.097894 2.268044 2.055345 2.797365 2.498994 2.470951 2.638031 2.846599 2.774825 2.924680 2.857274 2.978319 2.719095 2.881363 2.871655 2.945838 2.929485 2.793388 2.797082 2.831497 2.607842 2.538773 2.852105 2.761554 2.702369 2.685493 2.666692 2.774876 2.723732 2.747206 2.932011 2.763458 2.870011 2.737992 2.847075 2.835432 2.887066 5.394159 5.378515 5.465163 57.407724 57.397246 57.390554 57.391660 57.404831 57.397060 57.407776 57.394861 57.396959 57.396622 57.383025 105.842416 105.841756 105.839802 6.491419602626D+02 PT2056.800S 2018-01-12T03:02:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.258407 -0.223863 -0.275221 0.086096 0.274138 0.248807 -0.383338 -0.383341 -0.235588 -0.367602 -0.010717 -0.563204 -0.530910 -0.570051 0.252301 0.249132 0.227999 0.204465 0.220673 0.228355 0.251119 0.220185 0.223424 0.214102 0.235742 0.230468 0.216844 0.218393 0.00000 -9.95127 -9.94979 -9.94361 -9.93349 -9.90580 -9.90369 -9.90329 -9.89698 -9.89636 -0.96984 -0.95292 -0.93302 -0.76879 -0.71138 -0.68341 -0.67384 -0.63410 -0.62130 -0.60416 -0.53777 -0.53366 -0.50168 -0.47704 -0.45337 -0.44348 -0.42562 -0.41658 -0.41276 -0.40310 -0.39604 -0.38836 -0.38062 -0.37584 -0.36792 -0.34398 -0.33459 -0.32921 -0.31462 -0.29675 -0.28900 -0.27415 -0.26710 -0.24134 -0.23390 -0.21049 -0.19713 -0.18614 -0.03664 -0.02979 -0.02126 0.03325 0.05483 0.07785 0.09106 0.09560 0.10644 0.12434 0.12508 0.13444 0.14163 0.14561 0.15382 0.16300 0.16690 0.16870 0.17107 0.17649 0.17962 0.18556 0.20127 0.20936 0.22297 0.22576 0.24184 0.24669 0.25499 0.25940 0.26776 0.28488 0.29183 0.29627 0.30199 0.30551 0.31152 0.31724 0.34190 0.34774 0.35199 0.36545 0.36659 0.37759 0.38363 0.38967 0.40300 0.40823 0.41720 0.42535 0.43086 0.44137 0.48016 0.49076 0.51114 0.51949 0.53627 0.55304 0.56205 0.57667 0.60288 0.61062 0.62089 0.63974 0.66480 0.71029 0.74447 0.76515 0.79961 0.82776 0.84071 0.84673 0.86887 0.88461 0.89350 0.91747 0.94107 0.95042 0.98439 0.98812 1.01591 1.04275 1.04700 1.05038 1.08311 1.09349 1.11447 1.12561 1.14567 1.15158 1.16891 1.17978 1.18241 1.20198 1.23131 1.28675 1.32674 1.37579 1.44347 1.72930 1.76844 1.80649 22.27136 22.40720 22.51550 22.52989 22.55383 22.58249 22.60109 22.65369 22.68026 22.69710 22.78224 41.55144 41.57028 41.58139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79040 -18.77396 -18.77123 -9.96326 -9.95456 -9.95127 -9.94979 -9.94361 -9.93349 -9.90580 -9.90369 -9.90329 -9.89698 -9.89636 -0.96984 -0.95292 -0.93302 -0.76879 -0.71138 -0.68341 -0.67384 -0.63410 -0.62130 -0.60416 -0.53777 -0.53366 -0.50168 -0.47704 -0.45337 -0.44348 -0.42562 -0.41658 -0.41276 -0.40310 -0.39604 -0.38836 -0.38062 -0.37584 -0.36792 -0.34398 -0.33459 -0.32921 -0.31462 -0.29675 -0.28900 -0.27415 -0.26710 -0.24134 -0.23390 -0.21049 -0.19713 -0.18614 -0.03664 -0.02979 -0.02126 0.03325 0.05483 0.07785 0.09106 0.09560 0.10644 0.12434 0.12508 0.13444 0.14163 0.14561 0.15382 0.16300 0.16690 0.16870 0.17107 0.17649 0.17962 0.18556 0.20127 0.20936 0.22297 0.22576 0.24184 0.24669 0.25499 0.25940 0.26776 0.28488 0.29183 0.29627 0.30199 0.30551 0.31152 0.31724 0.34190 0.34774 0.35199 0.36545 0.36659 0.37759 0.38363 0.38967 0.40300 0.40823 0.41720 0.42535 0.43086 0.44137 0.48016 0.49076 0.51114 0.51949 0.53627 0.55304 0.56205 0.57667 0.60288 0.61062 0.62089 0.63974 0.66480 0.71029 0.74447 0.76515 0.79961 0.82776 0.84071 0.84673 0.86887 0.88461 0.89350 0.91747 0.94107 0.95042 0.98439 0.98812 1.01591 1.04275 1.04700 1.05038 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85937 0.94283 0.91758 1.19668 1.09652 1.12607 0.37615 0.26600 0.36900 1.13234 0.85934 0.94677 0.90435 1.12684 1.06972 1.22932 0.32634 0.24574 0.41304 1.13233 0.85942 0.94042 0.91686 1.28958 1.03279 1.10272 0.44203 0.25681 0.33553 1.17434 0.81392 0.75883 0.34668 0.86704 0.85042 0.84368 0.11082 -0.01118 0.14076 1.17444 0.81388 0.77256 0.34308 0.78165 0.94055 0.81323 0.05839 -0.06776 0.11865 1.17444 0.81394 0.76724 0.33931 0.87769 0.77637 0.88088 0.06301 -0.04293 0.09639 1.17430 0.81413 0.74435 0.53818 0.87413 0.92178 0.84533 0.12643 0.15120 0.17983 1.17435 0.81410 0.74881 0.54895 0.87811 0.90317 0.84771 0.20253 0.04690 0.21342 1.17440 0.81414 0.75247 0.53498 0.85817 0.92159 0.82795 0.10521 0.04054 0.18078 1.17444 0.81410 0.74912 0.65832 0.85712 0.81744 0.90947 0.08628 0.12301 0.18719 1.17449 0.81413 0.76581 0.44113 0.84092 0.80417 0.92864 0.10495 0.15571 0.00070 1.17435 0.81430 0.74817 0.68822 0.94114 0.72627 0.96751 0.20255 0.07390 0.20338 1.17438 0.81432 0.74675 0.69505 0.93409 0.91551 0.77593 0.17937 0.18492 0.10820 1.17448 0.81428 0.75843 0.58003 0.87680 0.79934 0.92391 0.24320 0.27904 0.10681 0.51569 0.24230 0.51153 0.23880 0.51589 0.26042 0.51081 0.25843 0.51358 0.27013 0.51186 0.25245 0.51320 0.24267 0.51169 0.26885 0.51156 0.26662 0.51295 0.26728 0.50903 0.23423 0.51435 0.25949 0.51292 0.26962 0.51169 0.26708 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 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.282564 -0.253787 -0.308501 0.104704 0.251325 0.253661 -0.369669 -0.378036 -0.210236 -0.376490 -0.030643 -0.539787 -0.528516 -0.556328 0.242004 0.249673 0.223690 0.230759 0.216287 0.235690 0.244134 0.219456 0.221817 0.219764 0.256746 0.226164 0.217452 0.221228 0.00000 -2.03094407e-01 -6.20789028e-01 2.31762598e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5162 -1.5779 0.0589 1.6612 -76.8397 -68.3701 -85.0113 4.7748 0.7661 1.1336 -0.0993 8.3702 -8.2709 4.7748 0.7661 1.1336 10.6521 -15.2997 -7.8912 -2.7025 -3.1307 1.2580 2.1013 1.1102 15.6798 16.0667 -1466.1820 -1508.4371 -573.8675 19.8113 49.5598 29.1047 60.4900 62.4536 44.2436 -506.5363 -311.4673 -350.3820 40.6501 -7.3544 -18.6229 0 -652.3217317 8.953E-9 5.626E-5 -0.0738414,6.2230623,-6.1492209,3.5499359,0.5695901,0.8428317 C01 [X(C11H14O3)] -0.2030944 -0.620789 0.0231763 @ 0.000142686 -0.000152055 0.000007781 0.000056601 -0.000111551 -0.000094112 -0.000092584 -0.000153144 0.000056282 -0.000041781 0.000059410 0.000066926 -0.000060801 -0.000003786 0.000064751 0.000099381 0.000189191 -0.000029232 -0.000094240 0.000025630 0.000067362 -0.000018478 -0.000009383 0.000010449 0.000068706 -0.000047189 -0.000038957 -0.000142415 0.000121370 -0.000104532 0.000048276 0.000029452 0.000015513 0.000080019 0.000075965 -0.000032644 0.000030113 -0.000014324 -0.000000445 -0.000005034 -0.000003138 -0.000046846 0.000037679 -0.000008707 -0.000039472 0.000012734 -0.000003345 -0.000001167 0.000001591 0.000015596 -0.000003845 0.000008239 -0.000004072 0.000023228 -0.000002167 -0.000011877 0.000002501 -0.000013091 0.000003013 -0.000002427 -0.000022095 -0.000026149 0.000009548 -0.000030117 0.000016797 0.000010221 -0.000023909 0.000011309 0.000015689 -0.000006644 -0.000000132 0.000002438 -0.000023174 0.000011888 0.000004546 -0.000010053 -0.000000117 0.000017009 0.000001391 -0.000012493 0.000011553 -0.000000832 0.000001841 0.000007882 180.11589999999995 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000226327 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27973.inp" -scrdir="/scratch/" chk=000226327-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 000226327 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000340 0.000081 0.088957 0.021077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.010440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.5980734212 168 392 168 52 52 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 28 28 28 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 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728176 0.000000 2.882628 4.861489 0.000000 1.411358 2.393495 2.468213 0.000000 2.451067 1.401760 3.760190 1.426220 0.000000 2.467473 3.700426 1.416366 1.419814 2.454737 0.000000 3.746318 2.494247 4.241980 2.461986 1.417576 2.826289 0.000000 3.759355 4.239855 2.426764 2.464017 2.840763 1.413250 2.454744 0.000000 4.242741 3.762890 3.716444 2.831629 2.449255 2.435582 1.413586 1.408651 0.000000 1.501588 3.673473 3.180397 2.453426 3.479508 3.162227 4.692538 4.457682 5.075253 0.000000 2.490115 3.476364 4.220002 3.021743 3.534580 3.878233 4.651147 4.908539 5.221814 1.507975 0.000000 4.192398 1.464809 6.172313 3.731161 2.445628 4.899734 2.873774 5.130189 4.286733 5.076854 4.646608 0.000000 3.072626 5.339227 1.481620 3.101126 4.424036 2.443088 5.074357 3.495141 4.692824 3.594216 4.935941 6.696564 0.000000 3.608178 4.391021 4.588164 3.797089 4.245382 4.319430 5.071732 5.120984 5.444364 2.526551 1.356439 5.397020 5.573775 0.000000 4.634943 2.775786 5.335331 3.457860 2.187610 3.919820 1.093639 3.439163 2.172561 5.573761 5.347684 2.557518 6.139829 5.732136 0.000000 4.627636 5.332477 2.621084 3.442860 3.934277 2.162348 3.456582 1.093816 2.194260 5.192303 5.718143 6.206323 3.673502 5.790395 4.355717 0.000000 5.338053 4.658198 4.595950 3.926958 3.438329 3.429283 2.171698 2.171717 1.095343 6.139077 6.209564 4.936145 5.582033 6.308642 2.490292 2.532646 0.000000 2.141432 4.454210 2.520319 2.718689 3.944911 2.896570 4.954959 4.163014 5.029504 1.106488 2.173994 5.858976 3.104678 2.670390 5.930834 4.700716 6.043529 0.000000 2.046555 4.277113 3.903135 3.314947 4.312024 4.065035 5.615698 5.424702 6.065407 1.104292 2.170188 5.661372 3.952414 3.251530 6.463029 6.135447 7.146061 1.809893 0.000000 2.773176 3.031236 5.024047 3.363960 3.521459 4.487284 4.711915 5.464100 5.546291 2.215095 1.098630 4.036541 5.619898 2.138654 5.238274 6.382334 6.523076 3.127161 2.594630 0.000000 4.592628 2.046075 6.907252 4.439342 3.322077 5.727130 3.947025 6.113050 5.354706 5.375633 4.868665 1.099901 7.322527 5.711972 3.650953 7.201240 6.033222 6.286926 5.785159 4.054673 0.000000 4.732830 2.135753 6.445681 4.107048 2.775187 5.132380 2.856077 5.176804 4.201047 5.413250 4.742314 1.107769 7.180641 5.228342 2.342479 6.209251 4.712575 6.105115 6.119704 4.192071 1.805783 0.000000 4.696214 2.133970 6.437711 4.091579 2.765371 5.117939 2.861301 5.177907 4.213680 5.787157 5.554344 1.107553 6.860746 6.327887 2.360415 6.212720 4.735042 6.504932 6.369251 5.024340 1.804802 1.809261 0.000000 3.738505 5.637658 2.131354 3.519267 4.648384 2.754139 5.093492 3.469131 4.598612 4.528799 5.812776 6.883335 1.106858 6.473522 6.108455 3.534952 5.374275 4.131886 4.909532 6.413087 7.571203 7.408024 6.869692 0.000000 2.386623 4.807756 2.141080 2.839987 4.145975 2.725591 5.053868 3.981387 4.980740 3.043569 4.474150 6.205824 1.104369 5.337542 6.072935 4.408045 5.967885 2.857119 3.199319 5.017430 6.699800 6.804704 6.419595 1.810543 0.000000 3.870474 6.317748 2.066640 4.055776 5.429685 3.334371 6.082253 4.322942 5.615421 4.052662 5.431138 7.708626 1.100912 5.952023 7.162377 4.311419 6.458544 3.368600 4.270642 6.215547 8.301478 8.162318 7.926150 1.807018 1.813698 0.000000 4.502587 4.753714 5.589863 4.598884 4.769808 5.186277 5.474573 5.826897 5.947534 3.528205 2.145253 5.513705 6.627125 1.095855 5.964528 6.514484 6.717921 3.764134 4.177323 2.494957 5.751504 5.172654 6.514386 7.490260 6.383487 7.035039 0.000000 3.936427 5.101736 4.188460 4.014815 4.684071 4.174686 5.375652 4.924124 5.465538 2.784902 2.144742 6.181714 5.275421 1.097377 6.141014 5.409558 6.282492 2.465905 3.552065 3.121565 6.611438 5.999708 7.028916 6.206397 5.229420 5.505983 1.868182 0.000000 C11H14O3 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 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,5,6,4,2,3,1/E:(2,3)(6,7)(9,10)(12,13)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:28OOOC3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s1;s10;s2;s3;s11;s7;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7434198 0.6324147 0.4424566 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= 6328 NPrTT= 32214 LenC2= 5972 LenP2D= 20176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.90D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.128946161204 -652.186227745369 -0.057281584165 -652.291665445995 -0.105437700626 -652.306754986490 -0.015089540495 -652.320369813420 -0.013614826929 -652.321668013838 -0.001298200418 -652.321699542168 -0.000031528329 -652.321711505371 -0.000011963203 -652.321697423338 0.000014082033 -652.321697310448 0.000000112890 -652.321697749363 -0.000000438915 -652.321697793014 -0.000000043651 -652.321697802065 -0.000000009050 -652.321697802499 -0.000000000434 -652.321697802608 -0.000000000110 -652.321697802613 -0.000000000004 -652.321697803 16 6.491421976234e+02 -3.332650746086e+03 1.126588777239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.50D+02 7.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 7.27D+01 1.41D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.54D-01 6.86D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.45D-04 1.33D-03. 48 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 9.81D-09 1.13D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.09D-12 8.50D-08. 3 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 6.05D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.527 1.468 126.704 0.150 -13.552 106.386 265.615 2.978 214.303 -9.601 -50.206 207.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1369.700S 2018-01-12T03:08:43.000+01:00 -18.79040 -18.77396 -18.77124 -9.96325 -9.95456 -9.95127 -9.94980 -9.94361 -9.93349 -9.90580 -9.90367 -9.90328 -9.89698 -9.89634 -0.96984 -0.95293 -0.93303 -0.76879 -0.71138 -0.68342 -0.67384 -0.63410 -0.62129 -0.60416 -0.53777 -0.53366 -0.50168 -0.47704 -0.45337 -0.44348 -0.42562 -0.41658 -0.41276 -0.40310 -0.39604 -0.38836 -0.38062 -0.37584 -0.36792 -0.34398 -0.33459 -0.32921 -0.31462 -0.29674 -0.28900 -0.27415 -0.26710 -0.24134 -0.23389 -0.21049 -0.19713 -0.18615 -0.03664 -0.02978 -0.02126 0.03324 0.05483 0.07784 0.09105 0.09560 0.10644 0.12434 0.12508 0.13444 0.14163 0.14561 0.15382 0.16301 0.16689 0.16868 0.17107 0.17650 0.17962 0.18556 0.20127 0.20935 0.22295 0.22575 0.24182 0.24669 0.25501 0.25939 0.26777 0.28488 0.29186 0.29627 0.30199 0.30554 0.31152 0.31725 0.34191 0.34775 0.35199 0.36545 0.36661 0.37762 0.38365 0.38967 0.40302 0.40827 0.41725 0.42537 0.43084 0.44137 0.48015 0.49074 0.51116 0.51949 0.53631 0.55305 0.56205 0.57664 0.60293 0.61065 0.62088 0.63978 0.66483 0.71030 0.74445 0.76513 0.79961 0.82776 0.84070 0.84674 0.86887 0.88460 0.89351 0.91747 0.94108 0.95040 0.98440 0.98813 1.01591 1.04275 1.04701 1.05035 1.08312 1.09348 1.11450 1.12561 1.14567 1.15158 1.16889 1.17980 1.18246 1.20199 1.23132 1.28676 1.32676 1.37578 1.44349 1.72932 1.76845 1.80648 22.27136 22.40722 22.51549 22.52989 22.55383 22.58249 22.60109 22.65370 22.68027 22.69712 22.78224 41.55145 41.57027 41.58139 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 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.282662 -0.253804 -0.308477 0.105017 0.251274 0.253676 -0.369800 -0.377963 -0.210280 -0.376484 -0.030729 -0.539892 -0.528472 -0.556233 0.242027 0.249643 0.223688 0.230752 0.216276 0.235708 0.244171 0.219475 0.221832 0.219760 0.256732 0.226150 0.217418 0.221197 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 C C C C C C C C C C C -0.282662 -0.253804 -0.308477 0.105017 0.251274 0.253676 -0.127772 -0.128320 0.013408 0.070544 0.204979 0.145586 0.174170 -0.117619 0.00000 6.36281814e-01 -1.37002859e-01 6.17920327e-02 1.51527020e+02 1.46770422e+00 1.26703868e+02 1.50320109e-01 -1.35520623e+01 1.06386274e+02 -15.0479 -9.2094 -8.6606 -0.0008 -0.0004 0.0006 26.8035 43.2136 69.6768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6656 43.0389 69.6692 74.5139 91.4602 108.8918 154.0470 168.4101 188.7052 219.3047 226.8467 274.9332 313.6794 332.1784 368.9256 374.8153 432.1273 458.1072 498.9868 553.8744 577.3109 614.0748 633.6405 657.8696 735.4986 774.0578 790.6185 854.8998 863.2812 884.6746 934.7714 950.6767 958.9371 960.7689 979.1748 1009.6147 1044.4570 1069.7727 1110.4184 1112.1238 1142.7294 1150.0860 1153.8695 1162.3484 1183.7616 1219.0161 1237.8164 1258.2008 1281.7601 1336.1923 1370.6601 1418.0588 1425.8909 1433.5834 1446.0338 1457.2650 1458.3267 1464.6330 1466.9325 1475.7200 1484.3673 1583.7055 1592.7212 1656.3200 2957.7811 2970.9261 2999.4533 3045.2627 3069.1963 3071.3841 3088.4498 3118.5446 3122.4524 3124.1370 3137.9377 3162.3552 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