Gaussian 09 GINC-KIMIK2069 CBGUSER 000018096 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.12679999999995 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28187.inp" -scrdir="/scratch/" chk=000018096.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018096 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 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1.6349 1.635 1.4514 1.4515 1.4196 1.4195 1.5211 1.5211 1.0965 1.5211 1.5211 1.0965 1.0956 1.0941 1.0952 1.0942 1.0953 1.0956 1.0941 1.0954 1.0956 1.0957 1.0941 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 2 2 2 8 8 9 3 3 3 10 10 11 6 6 6 14 14 15 6 6 6 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 7 8 9 12 9 12 12 10 11 13 11 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 102.4485 108.0543 108.0595 108.0512 108.0521 120.679 118.9364 118.9386 109.2147 109.2188 108.9338 111.8825 109.5177 108.0228 109.2178 109.2267 108.8245 111.8767 108.1158 109.5255 110.69 111.696 111.636 106.191 108.2115 108.194 111.4575 110.3557 110.8562 108.619 108.7283 106.6745 111.4578 110.3541 110.8554 108.6162 108.7299 106.6779 110.5744 111.7978 111.6942 106.0901 108.0762 108.3758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 1 1 1 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 3 3 3 11 11 11 13 13 13 3 3 3 10 10 10 13 13 13 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 9 12 10 11 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 173.9372 60.0011 -72.1236 -173.9391 -60.0008 72.1162 60.0012 -177.3503 -59.5764 179.999 -57.3525 62.1767 166.932 -74.9654 46.3217 45.8915 163.994 -74.7188 -73.8518 44.2508 165.538 178.515 57.7359 -60.2244 -60.4468 178.774 60.8137 60.17 -60.6092 -178.5694 -178.492 -57.7172 60.2457 60.4591 -178.7662 -60.8032 -60.2253 60.5494 178.5124 -167.3117 74.7224 -46.9128 -46.2679 -164.2338 74.131 73.5933 -44.3726 -166.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4565 LenP2D= 14866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.37D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00309 0.00401 0.00487 0.00488 0.01276 0.01436 0.02140 0.04032 0.04243 0.05135 0.05224 0.05566 0.05572 0.05626 0.05651 0.05731 0.05758 0.05788 0.05838 0.08010 0.08044 0.15034 0.15411 0.15758 0.15912 0.15979 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16044 0.16107 0.16178 0.16356 0.16514 0.18066 0.19372 0.19745 0.20315 0.21590 0.23784 0.25034 0.30261 0.30315 0.30379 0.31356 0.34058 0.34077 0.34142 0.34168 0.34170 0.34180 0.34205 0.34218 0.34255 0.34282 0.34337 0.34343 0.34543 0.35441 0.35578 0.42577 0.43746 0.45017 0.71546 0.92412 RFO step: Lambda=-4.29336674D-08. 1 2 0.00097420 0.00000084 0.00000080 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.46317 3.46317 3.05735 3.03660 2.85456 2.85449 2.89811 2.90191 2.09311 2.90194 2.89809 2.09308 2.08897 2.08738 2.08553 2.08901 2.08320 2.08518 2.08901 2.08319 2.08517 2.08896 2.08740 2.08552 1.61501 1.92674 1.93312 1.92721 1.93243 2.07509 1.98007 1.97997 1.94059 1.77608 1.88133 1.99174 1.93678 1.92868 1.77615 1.94032 1.88144 1.99185 1.92880 1.93664 1.91471 1.95011 1.92929 1.88014 1.89681 1.89135 1.90466 1.93574 1.93061 1.89873 1.89581 1.89759 1.90464 1.93571 1.93067 1.89872 1.89582 1.89759 1.91476 1.94992 1.92933 1.88005 1.89683 1.89151 2.63681 0.66640 -1.66896 -2.62889 -0.65889 1.67627 1.21923 -2.93650 -0.90721 2.93665 -1.21903 0.90714 3.05493 -1.14437 0.96346 1.05832 -3.14098 -1.03316 -1.13440 0.94948 3.05730 3.10863 1.01717 -1.08984 -1.08281 3.10890 1.00190 1.11417 -0.97730 -3.08431 -3.10818 -1.01676 1.09026 1.08348 -3.10829 -1.00127 -1.11350 0.97792 3.08493 -3.05495 1.14454 -0.96339 -1.05834 3.14115 1.03322 1.13452 -0.94918 -3.05710 0.00003 0.00003 -0.00009 -0.00010 0.00003 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00005 -0.00012 0.00013 0.00010 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00005 0.00002 0.00004 0.00001 -0.00002 0.00007 0.00001 -0.00012 0.00005 -0.00002 -0.00006 0.00009 -0.00008 0.00000 0.00002 -0.00005 0.00001 0.00005 -0.00005 0.00002 -0.00014 -0.00010 0.00015 -0.00006 0.00011 0.00004 -0.00013 -0.00009 0.00017 -0.00007 0.00009 0.00002 -0.00003 -0.00004 0.00001 0.00008 -0.00004 0.00001 -0.00049 -0.00045 -0.00045 0.00012 0.00010 0.00009 -0.00004 0.00006 -0.00007 0.00003 0.00016 0.00011 0.00018 0.00023 0.00022 0.00010 0.00015 0.00014 0.00019 0.00024 0.00024 -0.00161 -0.00139 -0.00147 -0.00152 -0.00130 -0.00139 -0.00155 -0.00133 -0.00141 0.00155 0.00133 0.00142 0.00150 0.00128 0.00136 0.00148 0.00126 0.00135 -0.00023 -0.00029 -0.00029 -0.00012 -0.00018 -0.00018 -0.00015 -0.00021 -0.00021 -0.00001 0.00000 -0.00009 -0.00009 -0.00001 0.00004 -0.00007 0.00008 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00015 0.00005 0.00000 0.00003 0.00007 -0.00003 -0.00002 0.00006 -0.00009 0.00008 0.00000 0.00002 -0.00010 0.00010 -0.00001 0.00009 0.00008 -0.00005 -0.00002 -0.00008 -0.00013 0.00003 0.00001 0.00001 0.00006 0.00002 0.00009 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00007 -0.00003 -0.00006 -0.00001 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00018 -0.00017 -0.00017 -0.00034 -0.00034 -0.00029 -0.00015 -0.00012 0.00003 -0.00006 -0.00008 -0.00007 -0.00019 -0.00025 -0.00019 -0.00024 -0.00030 -0.00025 -0.00032 -0.00038 -0.00032 -0.00028 -0.00029 -0.00026 -0.00033 -0.00034 -0.00031 -0.00036 -0.00037 -0.00034 0.00031 0.00032 0.00029 0.00023 0.00024 0.00021 0.00038 0.00040 0.00036 0.00034 0.00038 0.00036 0.00036 0.00040 0.00038 0.00023 0.00028 0.00025 0.00006 0.00006 -0.00013 -0.00020 0.00012 0.00014 -0.00004 0.00005 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00002 0.00000 -0.00002 0.00008 -0.00002 0.00003 0.00008 -0.00006 0.00009 -0.00001 0.00009 -0.00009 -0.00001 0.00004 0.00007 0.00002 0.00004 -0.00010 -0.00007 -0.00011 -0.00002 0.00002 0.00006 0.00002 0.00004 -0.00005 -0.00011 0.00014 -0.00009 0.00008 0.00003 -0.00006 -0.00012 0.00011 -0.00007 0.00010 0.00004 -0.00008 -0.00001 0.00002 0.00006 0.00001 0.00001 -0.00067 -0.00062 -0.00062 -0.00022 -0.00024 -0.00020 -0.00019 -0.00006 -0.00003 -0.00003 0.00008 0.00005 -0.00001 -0.00002 0.00003 -0.00014 -0.00015 -0.00010 -0.00012 -0.00013 -0.00009 -0.00189 -0.00167 -0.00173 -0.00185 -0.00164 -0.00170 -0.00191 -0.00170 -0.00176 0.00186 0.00165 0.00170 0.00172 0.00152 0.00157 0.00186 0.00166 0.00171 0.00011 0.00009 0.00007 0.00023 0.00022 0.00020 0.00008 0.00007 0.00005 3.46324 3.46323 3.05722 3.03639 2.85467 2.85463 2.89807 2.90196 2.09314 2.90193 2.89808 2.09312 2.08897 2.08738 2.08553 2.08905 2.08321 2.08515 2.08905 2.08321 2.08514 2.08897 2.08739 2.08552 1.61492 1.92676 1.93312 1.92720 1.93251 2.07507 1.98009 1.98005 1.94053 1.77616 1.88132 1.99183 1.93669 1.92867 1.77619 1.94039 1.88146 1.99190 1.92871 1.93657 1.91460 1.95009 1.92931 1.88020 1.89682 1.89139 1.90460 1.93563 1.93076 1.89864 1.89589 1.89762 1.90458 1.93559 1.93078 1.89865 1.89592 1.89763 1.91468 1.94991 1.92935 1.88011 1.89683 1.89152 2.63614 0.66577 -1.66958 -2.62910 -0.65913 1.67608 1.21904 -2.93656 -0.90724 2.93662 -1.21896 0.90719 3.05493 -1.14439 0.96349 1.05818 -3.14113 -1.03326 -1.13453 0.94935 3.05722 3.10675 1.01549 -1.09157 -1.08467 3.10726 1.00020 1.11226 -0.97900 -3.08606 -3.10632 -1.01511 1.09196 1.08520 -3.10677 -0.99970 -1.11164 0.97958 3.08664 -3.05485 1.14463 -0.96332 -1.05811 3.14137 1.03342 1.13460 -0.94911 -3.05706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000016 0.004152 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.138308e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1.8326 1.8326 1.6179 1.6069 1.5106 1.5105 1.5336 1.5356 1.1076 1.5356 1.5336 1.1076 1.1054 1.1046 1.1036 1.1055 1.1024 1.1034 1.1055 1.1024 1.1034 1.1054 1.1046 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 2 2 2 8 8 9 3 3 3 10 10 11 6 6 6 14 14 15 6 6 6 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 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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 3 4 5 2 4 5 1 1 1 1 1 1 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 3 3 3 11 11 11 13 13 13 3 3 3 10 10 10 13 13 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 9 12 10 11 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 151.0782 38.1817 -95.6241 -150.6243 -37.7516 96.0434 69.8569 -168.249 -51.9793 168.2577 -69.8453 51.9753 175.0348 -65.5675 55.202 60.6371 -179.9652 -59.1957 -64.9966 54.4012 175.1706 178.1117 58.2793 -62.4433 -62.0406 178.127 57.4044 63.8372 -55.9951 -176.7177 -178.0857 -58.2561 62.467 62.0787 -178.0917 -57.3686 -63.7991 56.0305 176.7536 -175.0358 65.577 -55.1982 -60.6385 179.9744 59.1992 65.0033 -54.3838 -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 0 168.12679999999995 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3.210159 0.000000 4.241823 2.578780 4.640318 4.630895 5.393441 2.186716 5.822373 3.526012 1.102380 6.255779 7.037700 2.512074 5.689105 3.844368 4.367000 3.833812 1.795076 0.000000 4.407181 2.612001 5.086057 5.172340 5.062569 2.183790 6.486804 2.824002 1.103430 7.055378 7.451385 3.102942 6.560005 3.178328 3.840156 2.636676 1.794048 1.792695 0.000000 4.923322 5.845440 3.351250 5.130389 5.800621 7.048974 2.166276 8.084561 7.730765 1.105458 2.838117 6.840066 2.536929 9.006997 7.857667 8.417067 8.668476 7.201127 8.094705 0.000000 4.241785 4.636035 2.578632 4.633305 5.393478 5.824144 2.186704 7.037975 6.254507 1.102379 3.526051 5.697749 2.512379 7.922612 7.034903 7.339591 7.203081 5.612071 6.597799 1.795066 0.000000 4.407431 5.087166 2.612341 5.171599 5.062879 6.490694 2.183840 7.451570 7.059809 1.103427 2.823908 6.568037 3.103042 8.461433 7.328938 7.561787 8.100582 6.605517 7.193108 1.794053 1.792689 0.000000 4.316635 5.884710 3.464075 4.414466 4.610222 7.005059 2.171932 7.597682 8.109316 2.835186 1.105430 6.803498 2.558348 8.547137 7.035375 7.933756 9.005131 7.920001 8.459726 2.649552 3.844653 3.178120 0.000000 2.968748 4.730722 2.834053 3.170892 2.975310 5.738717 2.196818 6.085341 7.005968 3.535377 1.104603 5.615055 2.521097 7.034270 5.417402 6.408695 7.855232 7.032464 7.329086 3.842426 4.366883 3.840125 1.784766 0.000000 3.687975 5.098227 2.733801 4.431576 3.618673 6.405374 2.181211 6.884606 7.434045 2.836167 1.103609 6.491419 3.104330 7.932757 6.406224 6.986576 8.419806 7.344679 7.565296 3.210823 3.833801 2.636685 1.794826 1.790724 0.000000 1.7371878 0.5069858 0.4451212 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= 140 140 140 140 140 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4503 LenP2D= 14482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.28D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 141 141 141 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -934.361809707676 -934.577286450775 -0.215476743099 -934.666498888132 -0.089212437357 -933.883803811698 0.782695076435 -934.920205289679 -1.036401477981 -934.962451352045 -0.042246062366 -934.983468184135 -0.021016832090 -934.987338219327 -0.003870035193 -934.987452429494 -0.000114210166 -934.987456170194 -0.000003740701 -934.987379648551 0.000076521643 -934.987379505289 0.000000143262 -934.987379827548 -0.000000322259 -934.987379877466 -0.000000049918 -934.987379895318 -0.000000017852 -934.987379897110 -0.000000001792 -934.987379897144 -0.000000000034 -934.987379897159 -0.000000000015 -934.987379897160 0.000000000000 -934.987379897 19 9.333887034279e+02 -3.913552083046e+03 1.189552495475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55499048e-03 2.65385257e-01 1.44618269e-01 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 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000144903 0.050439091 0.027072734 -0.007530317 0.076779467 0.041304413 0.006808655 0.076797039 0.042022588 -0.000081676 -0.012943455 -0.170442451 -0.000007278 -0.141401263 0.087926309 -0.040764352 -0.020976742 -0.011656965 0.040594160 -0.021004555 -0.012171737 -0.010111289 -0.012343196 -0.001335244 0.010213227 0.012226377 0.005740775 -0.010338606 0.012016729 0.006083701 0.011262831 -0.012157481 -0.001713543 0.000388459 -0.000620635 -0.009344335 -0.000157152 -0.000299979 -0.009291285 -0.006658154 0.000782997 -0.000361552 0.003724892 -0.004867738 -0.000801571 0.001484558 0.000944947 0.004375910 -0.003437717 -0.004170512 -0.003130801 0.000236744 0.005556046 -0.003276229 -0.000508056 -0.001347657 0.006292506 0.003495836 -0.004060652 -0.003328196 -0.000170220 0.005641354 -0.003014521 0.000410427 -0.001628108 0.006238705 0.006705847 0.000767732 -0.000451214 -0.003768019 -0.004755636 -0.000980763 -0.001647896 0.000625831 0.004242766 0.170442451 0.033025573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.079828101940 -935.079845794748 -0.000017692809 -935.079843952914 0.000001841834 -935.079845849924 -0.000001897010 -935.079845905965 -0.000000056041 -935.079845907765 -0.000000001800 -935.079845908438 -0.000000000673 -935.079845908443 -0.000000000005 -935.079845908463 -0.000000000020 -935.079845908 9 9.314625709685e+02 -3.811185003190e+03 1.140266420771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -88.333386 -18.816113 -18.816109 -18.797922 -18.795993 -9.974428 -9.974419 -9.902874 -9.902871 -9.897143 -9.897137 -7.922163 -5.941653 -5.941099 -5.939740 -1.023238 -0.933997 -0.928357 -0.910989 -0.730610 -0.713675 -0.640878 -0.637962 -0.624082 -0.537284 -0.531468 -0.489993 -0.476238 -0.433625 -0.419209 -0.415136 -0.407811 -0.396604 -0.374621 -0.369108 -0.355767 -0.354593 -0.339974 -0.337639 -0.328056 -0.327962 -0.322327 -0.314649 -0.282889 -0.274845 -0.274273 -0.271001 -0.252702 -0.247596 -0.144185 -0.088172 -0.032792 0.019982 0.061807 0.070401 0.092935 0.097975 0.105191 0.105883 0.112260 0.112571 0.142861 0.143556 0.160172 0.160694 0.173920 0.174356 0.181271 0.183122 0.185478 0.187902 0.204234 0.205783 0.251839 0.260705 0.261462 0.265448 0.278857 0.279807 0.314948 0.320220 0.320550 0.326457 0.326806 0.346013 0.357794 0.359750 0.393152 0.422748 0.430525 0.450792 0.481770 0.512861 0.564616 0.603413 0.612757 0.624061 0.683585 0.702747 0.735006 0.752410 0.776765 0.793239 0.813618 0.815565 0.859694 0.868437 0.896534 0.914124 0.916378 0.954851 0.970328 1.005010 1.031030 1.038634 1.044155 1.077156 1.085682 1.092630 1.096092 1.116705 1.124380 1.141300 1.218788 1.230262 1.261451 1.262452 1.366874 1.419451 1.549825 1.735508 5.013410 5.040456 5.166084 7.173424 22.452693 22.459404 22.610923 22.611533 22.612429 22.616276 41.375258 41.394394 41.419831 41.510998 191.383128 121.098781 29.117457 29.118153 29.118396 29.117857 15.961017 15.961025 15.956189 15.956213 15.956276 15.956292 18.410035 17.473570 17.477027 17.479400 2.560892 2.596634 2.718314 2.889311 1.678242 1.597121 1.705180 1.364671 2.462279 1.576303 1.823470 1.716027 2.002886 2.197386 1.213433 1.534721 1.346536 1.328822 1.419109 1.385791 1.035750 1.048865 1.599840 1.532064 1.231992 1.253718 1.482882 1.562648 2.235226 2.326539 2.137668 2.183565 2.430257 2.395455 3.614412 3.291338 3.177498 3.101608 2.194775 2.227524 1.103961 1.153822 1.133609 1.074469 1.304449 1.229705 1.096729 1.102662 1.167298 1.016633 1.088683 1.055100 1.104403 1.056716 1.140512 1.220407 1.303175 1.335217 1.382851 1.390459 1.485931 1.395398 1.532912 1.527620 1.683195 1.611449 1.598505 1.177171 1.086598 2.226337 1.570558 1.469061 2.837973 2.496286 2.544608 2.457182 2.849080 2.703174 2.600278 2.423214 2.363177 2.493918 2.460909 2.567948 2.707011 2.781818 2.710479 2.777660 2.691423 2.724353 3.013280 2.648416 3.006787 2.861482 3.038583 3.169736 3.095911 2.848766 2.838871 2.594039 2.741230 2.633851 2.643047 2.620977 2.625760 2.613649 3.232688 2.702218 2.691370 2.711423 2.919249 2.865874 4.703382 4.801920 4.840982 5.194100 13.837393 13.857002 13.777488 29.669569 57.413974 57.413939 57.372790 57.373598 57.396913 57.397739 105.857725 105.855520 105.850640 105.844124 495.163207 9.314625709685D+02 PT1317.800S 2017-04-27T15:31:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O C C C C C C H H H H H H H H H H H H H H 1.271287 -0.433906 -0.433580 -0.504490 -0.483750 0.027098 0.026583 -0.679651 -0.686507 -0.685878 -0.682203 0.237520 0.237690 0.213791 0.247721 0.242636 0.219578 0.239426 0.230657 0.219641 0.239468 0.230637 0.214345 0.247710 0.244179 0.00000 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0.23247 0.30911 -0.22879 -0.19875 0.39136 0.45953 0.28064 -0.17379 -0.13653 -0.00494 0.10010 0.06594 -0.35561 -0.46965 0.37664 0.42460 0.04263 -0.16762 -0.32686 0.04689 -0.04527 0.03514 -0.17934 0.14594 -0.01401 0.24009 -0.27096 -0.10235 -0.52185 -0.58259 -0.34390 -0.00688 0.12186 -0.02815 -0.69160 1.06665 0.88819 0.71514 -0.59902 -0.52818 -0.13163 0.08948 -0.00589 -0.09992 -0.35457 1.25572 0.60700 -1.31929 0.11819 -0.05804 -0.10278 -0.15071 -0.26305 -0.04711 0.03257 -0.03404 0.01094 -0.04368 -0.12870 0.04504 -0.05837 0.06682 -0.04533 -0.03581 -0.09442 -0.08730 -0.00355 0.00119 0.00951 -0.00092 0.00819 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74115 1.22722 0.97896 1.00419 1.20164 0.45879 1.79635 1.79508 1.79579 0.21030 0.20918 0.20830 0.67265 0.67262 0.69285 0.53928 0.37734 0.27226 1.13276 0.85895 0.97312 0.96653 0.96849 1.13470 1.18828 0.28208 0.43854 0.44145 1.13276 0.85895 0.97311 0.96652 0.96797 1.13716 1.18638 0.28227 0.43924 0.44057 1.13288 0.85886 0.98365 1.01735 1.18799 1.24344 0.82354 0.49231 0.48935 0.28092 1.13290 0.85882 0.98759 1.01224 1.19785 0.93773 1.11667 0.47345 0.32920 0.41701 1.17454 0.81410 0.75328 0.53950 0.71350 0.90892 0.89309 0.02177 0.04855 0.13681 1.17454 0.81410 0.75329 0.53949 0.71446 0.90896 0.89210 0.02212 0.04872 0.13635 1.17423 0.81438 0.72740 0.67955 0.91009 0.87852 0.93249 0.18617 0.13759 0.21415 1.17424 0.81431 0.72770 0.69153 0.90307 0.88083 0.92999 0.18461 0.15010 0.21058 1.17424 0.81431 0.72770 0.69158 0.90282 0.88127 0.92981 0.18435 0.15073 0.21020 1.17423 0.81438 0.72740 0.67955 0.91023 0.87815 0.93271 0.18640 0.13707 0.21442 0.51291 0.24095 0.51290 0.24087 0.50699 0.28033 0.50846 0.24829 0.50672 0.25990 0.50600 0.28159 0.50834 0.24858 0.50745 0.25917 0.50600 0.28159 0.50834 0.24855 0.50746 0.25918 0.50699 0.28030 0.50846 0.24832 0.50672 0.25989 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 S O O O O C C C C C C H H H H H H H H H H H H H H 1.146050 -0.384907 -0.384920 -0.510294 -0.463454 -0.004063 -0.004118 -0.654558 -0.666967 -0.667007 -0.654527 0.246142 0.246231 0.212681 0.243250 0.233388 0.212414 0.243073 0.233379 0.212413 0.243108 0.233365 0.212713 0.243211 0.233394 0.00000 -9.36227846e-05 8.40075986e-01 -4.42145894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 2.1353 -1.1238 2.4129 -53.1846 -79.6087 -81.0970 -0.0247 -0.0248 -0.0480 18.1121 -8.3119 -9.8002 -0.0247 -0.0248 -0.0480 0.1853 65.7870 -31.6903 0.1225 20.3189 -16.5192 0.1081 23.4865 -18.3609 -0.0066 -2395.6813 -687.5742 -271.0954 0.8646 1.1013 0.9281 14.3721 1.1936 -2.9888 -536.6447 -468.9847 -169.2054 -0.5987 0.4508 0.2643 0 -935.0798459 6.496E-9 2.461E-5 13.4659225,-6.1797014,-7.286221,-0.0183874,-0.0184537,-0.0357108 C01 [X(C6H14O4S1)] -0.0000936 0.840076 -0.4421459 @ 0.000002293 -0.000130119 -0.000037268 0.000013832 0.000010137 0.000026296 -0.000025878 0.000032391 0.000009418 -0.000001006 0.000000952 0.000093141 -0.000001085 0.000082015 -0.000064524 -0.000028699 0.000009589 -0.000005618 0.000030721 0.000001171 0.000009398 0.000009522 -0.000009956 0.000003653 -0.000005835 0.000005918 0.000020388 0.000001927 -0.000001194 0.000015736 -0.000000015 -0.000011926 0.000000396 -0.000005344 -0.000012189 -0.000013553 0.000009025 -0.000006905 -0.000015451 -0.000000226 0.000009532 -0.000003992 0.000004589 -0.000000330 0.000002559 0.000000700 0.000001307 0.000003933 -0.000004562 0.000005604 -0.000014056 0.000004241 -0.000000180 -0.000002947 -0.000004545 0.000002565 -0.000006315 0.000004230 0.000003859 -0.000014797 -0.000005732 -0.000000218 -0.000003821 0.000002942 0.000000137 -0.000005936 0.000002852 0.000006887 -0.000003570 -0.000002355 0.000001037 0.000004272 -0.000001590 -0.000000086 0.000002657 168.12679999999995 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000018096 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H14O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.12679999999995 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8677.inp" -scrdir="/scratch/" chk=000018096-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 000018096 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 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000112 0.000023 0.019434 0.007273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.920996e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.3761522915 146 332 146 49 49 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 25 25 25 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 0 168.12679999999995 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.832632 0.000000 1.832631 2.648394 0.000000 1.617881 2.835937 2.836398 0.000000 1.606898 2.833414 2.832745 2.777050 0.000000 2.800642 1.510567 4.004741 3.146674 3.688654 0.000000 2.800524 4.002221 1.510529 3.144095 3.691984 5.190366 0.000000 3.320053 2.511639 4.880038 3.695606 3.565740 1.533615 6.055232 0.000000 4.068568 2.363396 4.846393 4.517963 4.982331 1.535625 6.116428 2.575803 0.000000 4.068583 4.844147 2.363453 4.517552 4.983820 6.118112 1.535639 7.161958 6.755370 0.000000 3.319485 4.880032 2.511369 3.688332 3.571153 6.054722 1.533601 6.610483 7.161611 2.575899 0.000000 2.898669 2.128657 4.107834 2.650639 4.036307 1.107626 5.037971 2.189663 2.185543 6.019656 5.961151 0.000000 2.898582 4.101894 2.128693 2.648880 4.040850 5.035602 1.107612 5.962305 6.013399 2.185636 2.189535 4.651391 0.000000 4.317155 3.464258 5.885852 4.422034 4.604039 2.171907 7.006360 1.105434 2.835010 8.111254 7.597407 2.558400 6.805508 0.000000 2.969605 2.834441 4.730833 3.180852 2.967659 2.196957 5.740750 1.104592 3.535384 7.007637 6.085404 2.521510 5.619769 1.784812 0.000000 3.688638 2.734121 5.095433 4.438469 3.615351 2.181195 6.404070 1.103613 2.835985 7.430691 6.885300 3.104414 6.490763 1.794820 1.790617 0.000000 4.923416 3.351227 5.848713 5.132059 5.797648 2.166272 7.048588 2.837701 1.105457 7.732843 8.084107 2.537082 6.835726 2.648992 3.842198 3.210159 0.000000 4.241824 2.578781 4.640319 4.630895 5.393442 2.186717 5.822373 3.526012 1.102380 6.255780 7.037700 2.512074 5.689106 3.844369 4.367001 3.833812 1.795076 0.000000 4.407182 2.612002 5.086057 5.172340 5.062570 2.183790 6.486804 2.824002 1.103430 7.055379 7.451385 3.102943 6.560006 3.178328 3.840157 2.636677 1.794048 1.792696 0.000000 4.923322 5.845440 3.351250 5.130389 5.800622 7.048974 2.166277 8.084561 7.730765 1.105458 2.838118 6.840067 2.536929 9.006998 7.857668 8.417068 8.668477 7.201128 8.094706 0.000000 4.241785 4.636035 2.578632 4.633305 5.393478 5.824144 2.186705 7.037976 6.254507 1.102379 3.526051 5.697749 2.512380 7.922613 7.034903 7.339591 7.203081 5.612071 6.597799 1.795066 0.000000 4.407432 5.087166 2.612342 5.171599 5.062880 6.490695 2.183840 7.451570 7.059810 1.103428 2.823908 6.568037 3.103043 8.461434 7.328939 7.561787 8.100583 6.605518 7.193108 1.794053 1.792689 0.000000 4.316635 5.884710 3.464075 4.414465 4.610222 7.005059 2.171932 7.597682 8.109316 2.835186 1.105431 6.803499 2.558348 8.547137 7.035375 7.933757 9.005131 7.920002 8.459727 2.649553 3.844653 3.178120 0.000000 2.968749 4.730721 2.834052 3.170892 2.975310 5.738716 2.196818 6.085342 7.005968 3.535377 1.104603 5.615055 2.521097 7.034270 5.417403 6.408696 7.855232 7.032464 7.329086 3.842426 4.366883 3.840125 1.784766 0.000000 3.687975 5.098226 2.733801 4.431576 3.618673 6.405374 2.181211 6.884606 7.434045 2.836167 1.103609 6.491419 3.104330 7.932757 6.406223 6.986575 8.419806 7.344679 7.565296 3.210824 3.833801 2.636685 1.794826 1.790723 0.000000 C6H14O4S 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 0 168.12679999999995 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:25SOOO1O1CCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s6;s7;s7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7371878 0.5069857 0.4451212 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= 4851 NPrTT= 23708 LenC2= 4503 LenP2D= 14482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.28D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 140 140 140 140 140 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -934.424065369655 -934.625254334733 -0.201188965077 -933.716431228465 0.908823106267 -934.493189432246 -0.776758203781 -935.006969956709 -0.513780524463 -935.065608014902 -0.058638058193 -935.067191857457 -0.001583842555 -935.079435461462 -0.012243604005 -935.079718946678 -0.000283485216 -935.079729550814 -0.000010604136 -935.079731448187 -0.000001897373 -935.079850048777 -0.000118600590 -935.079848465026 0.000001583750 -935.079850334701 -0.000001869675 -935.079850207804 0.000000126897 -935.079850362359 -0.000000154554 -935.079850370865 -0.000000008506 -935.079850370930 -0.000000000065 -935.079850371215 -0.000000000284 -935.079850371222 -0.000000000007 -935.079850371 20 9.314626060671e+02 -3.811185099744e+03 1.140266491014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178149. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.09D-15 1.28D-09 XBig12= 2.32D+02 8.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.09D-15 1.28D-09 XBig12= 2.94D+02 5.30D+00. 75 vectors produced by pass 2 Test12= 6.09D-15 1.28D-09 XBig12= 1.23D+00 2.51D-01. 75 vectors produced by pass 3 Test12= 6.09D-15 1.28D-09 XBig12= 4.44D-04 2.86D-03. 39 vectors produced by pass 4 Test12= 6.09D-15 1.28D-09 XBig12= 3.87D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 6.09D-15 1.28D-09 XBig12= 2.33D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.09D-15 1.28D-09 XBig12= 4.73D-16 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.508 -0.014 103.589 -0.002 1.841 87.488 228.806 -0.050 226.082 -0.007 1.157 214.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.100S 2017-04-27T15:35:32.000+02:00 -88.33338 -18.81611 -18.81610 -18.79792 -18.79599 -9.97443 -9.97442 -9.90287 -9.90287 -9.89714 -9.89714 -7.92216 -5.94165 -5.94109 -5.93974 -1.02324 -0.93399 -0.92835 -0.91099 -0.73061 -0.71368 -0.64088 -0.63796 -0.62408 -0.53728 -0.53147 -0.48999 -0.47624 -0.43362 -0.41921 -0.41514 -0.40781 -0.39660 -0.37462 -0.36911 -0.35577 -0.35459 -0.33997 -0.33764 -0.32806 -0.32796 -0.32233 -0.31465 -0.28289 -0.27484 -0.27427 -0.27100 -0.25270 -0.24759 -0.14418 -0.08817 -0.03279 0.01998 0.06181 0.07040 0.09293 0.09798 0.10519 0.10589 0.11226 0.11257 0.14286 0.14355 0.16017 0.16070 0.17392 0.17436 0.18127 0.18312 0.18548 0.18790 0.20423 0.20578 0.25184 0.26071 0.26147 0.26545 0.27886 0.27981 0.31495 0.32022 0.32056 0.32646 0.32681 0.34602 0.35780 0.35976 0.39315 0.42276 0.43053 0.45080 0.48175 0.51287 0.56461 0.60341 0.61276 0.62407 0.68359 0.70274 0.73502 0.75241 0.77677 0.79325 0.81362 0.81557 0.85971 0.86843 0.89653 0.91412 0.91638 0.95485 0.97033 1.00501 1.03103 1.03864 1.04416 1.07716 1.08568 1.09263 1.09609 1.11671 1.12438 1.14130 1.21879 1.23026 1.26145 1.26245 1.36687 1.41945 1.54983 1.73551 5.01341 5.04047 5.16609 7.17343 22.45269 22.45940 22.61092 22.61153 22.61243 22.61627 41.37526 41.39439 41.41984 41.51100 191.38313 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 S O O O O C C C C C C H H H H H H H H H H H H H H 1.146040 -0.384904 -0.384916 -0.510312 -0.463451 -0.004032 -0.004088 -0.654564 -0.666987 -0.667027 -0.654537 0.246126 0.246215 0.212684 0.243248 0.233394 0.212420 0.243075 0.233387 0.212420 0.243110 0.233372 0.212716 0.243210 0.233400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O C C C C C C 1.146040 -0.384904 -0.384916 -0.510312 -0.463451 0.242094 0.242127 0.034762 0.021895 0.021875 0.034789 0.00000 5.57185182e-04 8.20824611e-01 4.76969643e-01 1.52508193e+02 -1.39675936e-02 1.03588519e+02 -1.96962670e-03 1.84057243e+00 8.74877363e+01 -8.7687 -0.0012 -0.0008 -0.0001 9.1839 11.3209 30.0693 31.6500 50.6743 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 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 29.9239 31.3345 50.6733 71.3089 91.0452 153.9217 176.6261 181.5319 184.6220 218.4672 230.5895 231.0862 267.6310 270.8025 338.9098 347.8005 367.4566 393.9197 429.0909 449.6848 486.4818 574.3780 583.2965 741.9312 763.6440 852.7903 883.8266 886.2262 929.1104 929.3695 939.5127 940.3156 970.5015 1089.6617 1100.2572 1146.1788 1151.0586 1173.3144 1175.3299 1307.2576 1309.3148 1335.0693 1337.8645 1380.2593 1380.9705 1398.8235 1399.1970 1450.6329 1450.8266 1460.6241 1461.0856 1469.1725 1469.5631 1483.2441 1483.7373 2989.2585 2989.3311 2995.7025 2995.8473 3011.2851 3011.9897 3083.8362 3084.1167 3093.9374 3094.0357 3101.3021 3101.3817 3112.0240 3112.1634 2.7306 3.7012 3.5345 4.9058 4.3143 5.1356 1.8974 1.0346 1.4726 1.7535 1.1309 2.6314 4.0210 2.9864 7.9437 2.5638 4.1485 3.3418 2.7689 2.9223 5.9516 7.6750 7.9852 4.1965 3.9950 11.5465 2.6987 2.8255 1.2360 1.2475 1.3184 1.3307 17.3419 1.6239 1.6698 2.1964 2.1831 1.9183 1.9341 1.2529 1.2632 1.3773 1.3730 1.2220 1.2266 1.2115 1.2119 1.0470 1.0472 1.0486 1.0487 1.0472 1.0474 1.0503 1.0503 1.0359 1.0359 1.0355 1.0355 1.0861 1.0864 1.0991 1.0990 1.0993 1.0993 1.1002 1.1002 1.1009 1.1009 0.0014 0.0021 0.0053 0.0147 0.0211 0.0717 0.0349 0.0201 0.0296 0.0493 0.0354 0.0828 0.1697 0.1290 0.5376 0.1827 0.3300 0.3055 0.3004 0.3482 0.8299 1.4919 1.6007 1.3610 1.3726 4.9475 1.2420 1.3075 0.6287 0.6349 0.6857 0.6932 9.6236 1.1360 1.1910 1.7001 1.7042 1.5560 1.5742 1.2615 1.2759 1.4464 1.4479 1.3716 1.3782 1.3967 1.3979 1.2981 1.2987 1.3180 1.3190 1.3317 1.3327 1.3614 1.3624 5.4539 5.4541 5.4751 5.4757 5.8026 5.8068 6.1582 6.1590 6.2000 6.2004 6.2347 6.2348 6.2817 6.2823 0.0662 4.1551 1.2672 0.6894 1.4879 8.8127 0.2875 0.1765 0.2315 3.7285 0.3075 6.3221 1.3703 1.2969 12.4558 8.0493 8.0267 1.1199 0.2699 13.7655 49.7612 205.8220 17.8683 122.2278 0.8805 59.4934 11.7765 14.2527 0.2481 8.9779 6.1527 1.8783 88.7355 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