Gaussian 09 GINC-KIMIK2035 CBGUSER 000242644 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:13,8,9,10,11,12,6,7,14,15,5,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s6;s12;s2s5;s3s4s14;s10;s11;s8;s9;s5;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29069.inp" -scrdir="/scratch/" chk=000242644.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 12 14 15 24 15 7 14 20 8 9 12 10 11 10 18 11 19 16 17 13 21 22 23 15 1.2139 1.2043 1.351 1.005 1.2084 1.4324 1.3984 1.0325 1.4029 1.406 1.494 1.4122 1.4041 1.3927 1.0915 1.3937 1.0974 1.088 1.0956 1.5024 1.0972 1.0972 1.1022 1.5533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 14 8 8 9 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 6 12 12 12 21 21 22 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 24 14 20 20 9 12 12 10 11 11 10 18 18 11 19 19 8 16 16 9 17 17 6 13 13 21 22 23 22 23 23 5 15 15 4 14 14 112.4518 125.3755 116.2836 118.3409 119.2514 122.9878 117.7608 116.9083 122.5087 120.583 120.673 120.4178 118.9092 121.0159 118.9659 120.0182 119.3741 120.9018 119.7241 119.1027 120.958 119.9393 120.911 121.0159 118.0731 112.0297 112.0318 110.4918 108.1189 106.9516 106.9517 126.4424 123.5433 110.0142 122.9769 110.3792 126.6439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 14 14 20 20 7 7 20 20 9 9 12 12 8 8 12 12 8 8 9 9 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 1 1 1 6 6 6 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 15 4 14 10 11 10 11 2 15 2 15 10 18 10 18 11 19 11 19 1 13 1 13 8 16 8 16 9 17 9 17 7 16 7 16 7 17 7 17 21 22 23 21 22 23 3 4 3 4 0.0016 -179.9961 179.9889 -0.0124 -0.0053 179.9935 0.0021 179.9949 179.9961 -0.0111 0.0003 -179.9998 180.0 -0.0001 -0.0006 179.9994 179.9997 -0.0003 -179.9906 0.0174 0.0091 -179.9829 179.9983 -0.002 -0.0005 179.9993 -179.9985 0.0022 0.0002 -179.9991 0.0002 -179.9995 -179.9997 0.0005 0.0004 179.9996 -179.9996 -0.0004 -119.1335 119.1542 0.0096 60.8584 -60.8538 -179.9985 0.0359 -179.9617 -179.9572 0.0453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5136 LenP2D= 17469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.25D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00735 0.00783 0.00846 0.00999 0.01263 0.01483 0.01654 0.01721 0.01780 0.01991 0.02053 0.02054 0.02084 0.02110 0.02122 0.02128 0.02340 0.05414 0.06897 0.07426 0.13486 0.14826 0.16000 0.16000 0.16001 0.16003 0.16005 0.16021 0.16354 0.19441 0.21946 0.22893 0.23320 0.24084 0.24479 0.25000 0.25000 0.25021 0.25288 0.25907 0.28078 0.32209 0.32544 0.33518 0.33646 0.33997 0.34012 0.34077 0.34663 0.35056 0.35769 0.40575 0.41265 0.42343 0.43756 0.44582 0.44958 0.45321 0.46838 0.47272 0.49480 0.51368 0.80045 0.96661 1.01539 RFO step: Lambda=-7.56219194D-08. 1 2 3 0.00133793 0.00000251 0.00000000 0.00000177 0.00000016 0.00000016 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 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 2.39399 2.37864 2.59513 1.88288 2.37614 2.67487 2.62300 1.94489 2.68650 2.68702 2.83782 2.68865 2.69134 2.65364 2.06854 2.65344 2.06936 2.07302 2.06272 2.88400 2.09013 2.09013 2.07912 2.91798 1.92194 2.24288 2.05101 1.98929 2.06852 2.14063 2.07403 2.04683 2.14464 2.09171 2.10516 2.10133 2.07670 2.12349 2.05587 2.10382 2.09814 2.09084 2.09421 2.07934 2.08816 2.11568 2.10462 2.10410 2.07446 1.93924 1.93923 1.90165 1.87646 1.90331 1.90332 2.22263 2.15658 1.90398 2.16882 1.96030 2.15407 -0.00015 -3.14132 3.14150 -0.00009 0.00008 -3.14150 -0.00004 3.14151 3.14138 -0.00026 0.00000 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 3.14145 0.00006 -0.00015 -3.14154 -3.14158 0.00000 0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 -2.09726 2.09749 0.00012 1.04413 -1.04431 3.14150 -0.00152 3.14049 3.14011 -0.00106 -0.00002 0.00003 -0.00003 -0.00005 0.00011 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00007 0.00007 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00006 0.00003 0.00010 0.00001 -0.00002 -0.00008 -0.00003 0.00005 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00016 -0.00001 0.00006 -0.00005 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00013 -0.00012 0.00004 0.00002 0.00010 0.00010 0.00011 -0.00003 -0.00009 0.00004 -0.00006 0.00001 0.00007 -0.00010 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 0.00000 0.00000 -0.00009 0.00005 -0.00002 -0.00005 0.00009 0.00002 0.00040 0.00023 0.00035 0.00018 -0.00013 -0.00004 -0.00020 -0.00010 0.00010 0.00009 0.00000 -0.00011 0.00002 0.00006 0.00009 0.00002 -0.00003 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00004 0.00005 0.00014 0.00010 0.00030 -0.00002 -0.00013 0.00015 0.00001 0.00000 -0.00001 -0.00011 0.00002 0.00008 0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00007 0.00012 -0.00006 -0.00003 0.00003 0.00000 0.00003 0.00006 -0.00009 0.00018 0.00021 -0.00004 -0.00001 -0.00018 -0.00018 -0.00013 0.00024 -0.00011 0.00017 -0.00001 -0.00016 0.00022 -0.00047 0.00021 0.00019 -0.00020 -0.00022 0.00035 -0.00007 0.00074 0.00033 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00044 -0.00034 0.00045 -0.00033 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00024 -0.00049 -0.00038 0.00054 0.00029 0.00040 0.00316 0.00248 0.00356 0.00287 -0.00007 -0.00001 -0.00010 -0.00009 0.00009 0.00001 -0.00003 -0.00006 0.00002 0.00003 0.00011 0.00001 -0.00004 0.00003 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00003 0.00009 0.00010 0.00015 -0.00003 -0.00007 0.00010 0.00001 0.00002 -0.00003 -0.00007 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00005 -0.00008 0.00005 0.00009 0.00000 0.00001 -0.00007 -0.00008 -0.00002 0.00022 -0.00020 0.00022 -0.00007 -0.00015 0.00029 -0.00057 0.00023 0.00020 -0.00022 -0.00024 0.00034 -0.00003 0.00077 0.00040 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00046 -0.00036 0.00047 -0.00035 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00033 -0.00044 -0.00039 0.00049 0.00038 0.00042 0.00356 0.00270 0.00391 0.00306 2.39392 2.37863 2.59503 1.88278 2.37623 2.67489 2.62298 1.94483 2.68652 2.68705 2.83793 2.68866 2.69131 2.65368 2.06855 2.65348 2.06936 2.07304 2.06272 2.88402 2.09016 2.09016 2.07921 2.91807 1.92209 2.24285 2.05094 1.98940 2.06853 2.14065 2.07400 2.04677 2.14465 2.09177 2.10516 2.10131 2.07671 2.12349 2.05591 2.10378 2.09810 2.09092 2.09417 2.07932 2.08819 2.11568 2.10465 2.10415 2.07438 1.93929 1.93932 1.90164 1.87648 1.90324 1.90324 2.22261 2.15679 1.90378 2.16904 1.96023 2.15392 0.00014 3.14129 -3.14146 0.00012 -0.00014 3.14144 0.00030 3.14148 -3.14103 0.00014 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 -3.14128 -0.00030 0.00031 3.14130 3.14158 0.00000 0.00000 -3.14157 -3.14158 0.00002 0.00000 -3.14158 -0.00001 3.14157 -3.14159 -0.00001 0.00001 3.14159 3.14159 -0.00001 -2.09759 2.09705 -0.00028 1.04462 -1.04393 -3.14126 0.00204 -3.13999 -3.13916 0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.008176 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 12 14 15 24 15 7 14 20 8 9 12 10 11 10 18 11 19 16 17 13 21 22 23 15 1.2668 1.2587 1.3733 0.9964 1.2574 1.4155 1.388 1.0292 1.4216 1.4219 1.5017 1.4228 1.4242 1.4042 1.0946 1.4041 1.0951 1.097 1.0915 1.5261 1.106 1.106 1.1002 1.5441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 7 7 14 8 8 9 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 6 12 12 12 21 21 22 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 24 14 20 20 9 12 12 10 11 11 10 18 18 11 19 19 8 16 16 9 17 17 6 13 13 21 22 23 22 23 23 5 15 15 4 14 14 110.1191 128.5078 117.5141 113.9781 118.5177 122.649 118.8333 117.275 122.8789 119.8461 120.6168 120.3973 118.9859 121.6672 117.7929 120.5399 120.2145 119.7963 119.9892 119.1377 119.643 121.2194 120.5861 120.5563 118.8577 111.1104 111.1097 108.9562 107.5135 109.0518 109.0521 127.3473 123.5626 109.09 124.2642 112.3169 123.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 24 24 14 14 20 20 7 7 20 20 9 9 12 12 8 8 12 12 8 8 9 9 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 1 1 1 6 6 6 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 4 14 10 11 10 11 2 15 2 15 10 18 10 18 11 19 11 19 1 13 1 13 8 16 8 16 9 17 9 17 7 16 7 16 7 17 7 17 21 22 23 21 22 23 3 4 3 -0.0088 180.0156 -180.0055 -0.0051 0.0048 180.0052 -0.0022 179.9952 -180.0122 -0.0148 -0.0002 -179.9998 -180.0005 -0.0001 0.0006 180.0 180.0008 0.0002 -180.0084 0.0035 -0.0086 180.0032 180.0008 0.0002 0.0003 -180.0003 -180.0005 -0.0004 0.0 -179.9999 -0.0002 180.0004 -180.0006 0.0 -0.0005 179.9995 180.0001 0.0001 -120.1639 120.1773 0.0068 59.8242 -59.8345 -180.0051 -0.0872 -180.0631 -180.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:13,8,9,10,11,12,6,7,14,15,5,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s6;s12;s2s5;s3s4s14;s10;s11;s8;s9;s5;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.925474 0.000000 9.492734 2.702023 0.000000 9.186938 3.540786 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3.450327 1.091547 4.696747 6.043514 2.767879 4.310146 4.355071 0.000000 4.060989 6.459216 8.183848 6.784721 4.581410 2.189533 3.436437 1.094624 3.443447 2.158676 3.932860 2.804015 2.644716 5.897807 6.906135 2.483026 5.024310 0.000000 2.472914 4.772471 7.452637 7.329648 4.661807 2.161721 3.439096 3.426014 1.095057 3.910736 2.175639 2.679270 4.197284 5.154130 6.683285 5.007724 2.526367 4.336889 0.000000 7.129978 3.220539 3.730342 2.165625 1.029191 4.791950 2.099717 3.968033 4.538208 2.567154 3.397735 6.276111 6.974803 2.036408 2.368813 2.325662 3.759921 4.644321 5.519041 0.000000 3.159657 8.126986 10.180603 8.991898 6.613518 2.906703 5.309150 2.977776 4.243085 4.314191 5.280505 2.183665 1.106050 7.809371 8.980995 4.813798 6.287857 2.429291 4.670594 6.843008 0.000000 3.159721 8.127021 10.180369 8.992272 6.613616 2.906764 5.309247 2.977861 4.243152 4.314289 5.280589 2.183655 1.106049 7.809445 8.981108 4.813895 6.287938 2.429361 4.670643 6.843088 1.784089 0.000000 2.528097 8.902348 11.189620 10.208306 7.679147 3.514696 6.290707 4.089375 4.667943 5.492440 5.944323 2.151863 1.100222 8.769159 10.065461 6.144865 6.846240 3.736337 4.747327 8.046667 1.796742 1.796744 0.000000 10.585035 3.761599 0.996375 2.426149 4.339141 8.529471 5.710634 8.051122 7.751795 6.709669 6.349714 10.017407 10.984462 3.299934 1.954479 6.587077 5.920097 8.854584 8.403721 4.263468 10.926589 10.926365 12.001340 0.000000 2.0921464 0.2251735 0.2035561 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5125 LenP2D= 17377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.68D-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= 160 160 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.842772765627 -740.163225270339 0.679547495288 -738.877661006404 1.285564263935 -741.002726401270 -2.125065394866 -741.198572304919 -0.195845903650 -741.204248505404 -0.005676200485 -741.211087879117 -0.006839373713 -741.212659274720 -0.001571395603 -741.212739426038 -0.000080151318 -741.212806520908 -0.000067094870 -741.212838295239 -0.000031774331 -741.212848789076 -0.000010493836 -741.212859429173 -0.000010640097 -741.212859201051 0.000000228122 -741.212859685987 -0.000000484936 -741.212859733051 -0.000000047063 -741.212859767757 -0.000000034706 -741.212859770184 -0.000000002427 -741.212859770362 -0.000000000178 -741.212859770394 -0.000000000032 -741.212859770373 0.000000000021 -741.212859770 21 7.386357565111e+02 -3.541038856613e+03 1.157597360828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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. 7.85058769e-01 1.84937568e+00 -1.16054660e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028185372 -0.072480347 0.000030776 -0.008146823 -0.077302107 0.000035540 0.023144548 -0.021736785 -0.000010095 0.004028796 0.073112841 0.000007464 -0.007455954 0.000201062 0.000005628 -0.007732381 -0.004648768 0.000005458 0.022421260 0.011206024 -0.000001360 -0.003738873 0.011041480 -0.000004500 -0.000622172 -0.009261518 0.000002778 0.001209570 0.001071468 -0.000000896 0.002943098 -0.017618608 0.000004621 0.024031639 0.057774811 -0.000033183 -0.016122360 0.008681899 -0.000003277 0.009049636 0.080051301 -0.000049030 -0.016716792 -0.049751707 0.000004408 0.003587101 0.004684612 -0.000000829 -0.001209371 0.004482172 -0.000000944 -0.001418136 0.001531890 -0.000000223 -0.000688742 0.002351961 -0.000000555 0.003322659 -0.007055781 0.000004948 0.003201086 0.004006842 -0.003798420 0.003199285 0.004013701 0.003797423 0.001158876 -0.003232131 0.000002019 -0.009260579 -0.001124313 0.000002247 0.080051301 0.021593516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.227982668623 -741.228022394857 -0.000039726233 -741.228020915494 0.000001479362 -741.228022896261 -0.000001980767 -741.228022936982 -0.000000040721 -741.228022969202 -0.000000032220 -741.228022970925 -0.000000001723 -741.228022970979 -0.000000000053 -741.228022971007 -0.000000000028 -741.228022970994 0.000000000013 -741.228022971 10 7.378438919016e+02 -3.520942426392e+03 1.147967605352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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 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 -18.848188 -18.807397 -18.776191 -18.755759 -14.075355 -10.075303 -10.044485 -9.994612 -9.984369 -9.935356 -9.934918 -9.930663 -9.924292 -9.923257 -9.904193 -1.059715 -0.986792 -0.978446 -0.950184 -0.897805 -0.799067 -0.724796 -0.703185 -0.681313 -0.656954 -0.611082 -0.585243 -0.550482 -0.525056 -0.512312 -0.484296 -0.451037 -0.447783 -0.436721 -0.424520 -0.415371 -0.403555 -0.401790 -0.394962 -0.392847 -0.372321 -0.365297 -0.362145 -0.351482 -0.337958 -0.322962 -0.320558 -0.312014 -0.293411 -0.290800 -0.251051 -0.232993 -0.224203 -0.205260 -0.130263 -0.093616 -0.059979 -0.021314 0.008118 0.011837 0.052980 0.069847 0.091913 0.094542 0.113107 0.123593 0.129342 0.132942 0.143866 0.157285 0.164973 0.167183 0.180168 0.196168 0.207891 0.208963 0.226064 0.234144 0.241539 0.244684 0.262453 0.264695 0.271171 0.272700 0.294408 0.303753 0.304730 0.314291 0.322935 0.333462 0.339464 0.352375 0.352566 0.370164 0.374081 0.374470 0.390568 0.402435 0.414273 0.419523 0.425609 0.441672 0.445479 0.459938 0.478964 0.484955 0.500879 0.505349 0.523695 0.555479 0.568340 0.583708 0.604367 0.613507 0.618030 0.637405 0.649122 0.668481 0.707478 0.716112 0.727965 0.757396 0.764105 0.782423 0.799592 0.810471 0.826723 0.849587 0.874294 0.881865 0.909197 0.924816 0.940122 0.959295 0.962522 0.971493 0.998468 1.040918 1.050536 1.059550 1.099136 1.117975 1.133929 1.176446 1.276309 1.296231 1.363781 1.402712 1.448361 1.571298 1.632459 1.654939 1.701552 22.257987 22.313015 22.480537 22.497480 22.552945 22.563811 22.605408 22.646658 22.711343 22.759697 31.469102 41.425412 41.482202 41.523787 41.536890 29.115606 29.117099 29.116990 29.117255 22.044115 15.956640 15.957150 15.956897 15.956890 15.954206 15.954417 15.953871 15.954122 15.953944 15.954645 2.504772 2.528879 2.820165 2.619947 2.144422 1.572498 1.716515 1.597815 1.610525 1.772993 1.740037 1.462246 1.790757 1.565845 1.357006 1.753634 2.513724 1.455160 1.495914 1.640967 1.297197 1.067432 1.664624 1.483008 1.862586 1.508388 2.003364 2.136814 1.275998 1.567235 1.581023 1.515520 2.410803 2.381853 1.743670 1.145902 2.521895 1.674994 2.351971 2.187767 1.932936 1.389893 2.048774 1.601549 2.251384 1.481473 1.289641 1.148743 1.828580 2.836280 1.289148 1.535847 1.462325 1.336887 1.536426 1.798962 1.118553 1.930410 1.368472 1.695560 1.858245 2.051382 1.219164 1.875509 1.160622 1.442159 1.261499 1.632533 1.733953 1.320994 1.781676 1.331059 1.990348 1.694623 1.800057 1.802703 1.888875 1.371458 1.880789 1.860190 1.543154 1.795746 2.814048 1.706173 2.526834 1.472243 1.441272 2.870916 2.341555 2.281549 1.589557 2.511366 3.574332 2.188738 2.351633 2.538451 2.464034 2.902413 2.739785 2.104909 2.543526 2.268628 2.377681 2.667908 2.727736 2.815216 2.659278 2.527829 2.404271 2.460734 2.620294 2.779343 2.722545 2.706021 3.026692 2.875903 2.713700 2.839697 2.909535 2.829766 2.766195 2.700093 3.026633 2.524443 2.835418 2.723595 2.948022 2.773087 2.684847 2.748452 2.694387 3.070386 3.546831 3.155932 4.925380 5.012417 5.099894 5.107222 57.412626 57.415848 57.400809 57.393197 57.407061 57.404730 57.392919 57.385852 57.398968 57.382395 80.072483 105.853382 105.844215 105.843830 105.844885 7.378438919016D+02 PT935.700S 2018-01-16T23:16:05.000+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 O O O O N C C C C C C C C C C H H H H H H H H H -0.188175 -0.153355 -0.364361 -0.203174 -0.470974 0.312339 0.514532 -0.323322 -0.375422 -0.474126 -0.339367 0.129800 -0.817000 0.117905 0.077346 0.236818 0.307521 0.248567 0.280357 0.345689 0.240501 0.240481 0.262471 0.394949 0.00000 -10.07530 -10.04449 -9.99461 -9.98437 -9.93536 -9.93492 -9.93066 -9.92429 -9.92326 -9.90419 -1.05972 -0.98679 -0.97845 -0.95018 -0.89780 -0.79907 -0.72480 -0.70318 -0.68131 -0.65695 -0.61108 -0.58524 -0.55048 -0.52506 -0.51231 -0.48430 -0.45104 -0.44778 -0.43672 -0.42452 -0.41537 -0.40355 -0.40179 -0.39496 -0.39285 -0.37232 -0.36530 -0.36214 -0.35148 -0.33796 -0.32296 -0.32056 -0.31201 -0.29341 -0.29080 -0.25105 -0.23299 -0.22420 -0.20526 -0.13026 -0.09362 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85914 0.97730 0.86725 1.30715 1.10527 0.94848 0.41660 0.25322 0.35613 1.13255 0.85912 0.98047 0.85759 1.32694 1.03602 1.00303 0.42782 0.20346 0.36406 1.13237 0.85933 0.96045 0.88169 0.99503 1.19754 1.25170 0.18960 0.39348 0.49352 1.13255 0.85914 0.97690 0.86053 1.30164 1.04900 1.01977 0.45111 0.21017 0.38061 1.15914 0.83110 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0.46985 0.13382 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 O O O O N C C C C C C C C C C H H H H H H H H H -0.223105 -0.191077 -0.354704 -0.241418 -0.448892 0.317817 0.508487 -0.319631 -0.355206 -0.458139 -0.344327 0.120743 -0.789910 0.124601 0.101032 0.232739 0.306223 0.245669 0.281853 0.353048 0.237254 0.237247 0.263371 0.396325 0.00000 8.35783461e-01 1.99415573e+00 5.15781789e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1243 5.0686 0.0013 5.4958 -79.4340 -91.6120 -87.4926 -9.1022 0.0134 0.0084 6.7455 -5.4325 -1.3131 -9.1022 0.0134 0.0084 195.7698 8.7960 0.0695 -22.0552 72.3186 0.0857 9.8936 -2.3350 0.0267 0.0511 -4547.7247 -668.4884 -92.6842 -270.1924 0.3857 4.7765 0.1362 -0.1092 0.1325 -1235.1105 -913.0074 -132.1473 0.2307 -0.0032 6.6559 0 -741.228023 5.801E-9 2.627E-5 5.0151348,-4.0389128,-0.976222,-6.7672899,0.0099857,0.006221 C01 [X(C10H9N1O4)] 0.8357835 1.9941557 0.0005158 @ 0.000009571 0.000018838 0.000009159 -0.000018820 -0.000025208 0.000000113 -0.000002994 0.000019732 -0.000013969 -0.000037516 0.000116228 -0.000004762 0.000038836 0.000024573 0.000010381 0.000031452 0.000016214 0.000007224 -0.000004626 -0.000023508 0.000001995 -0.000001476 0.000011700 0.000001108 -0.000027278 -0.000002081 0.000000700 0.000025260 -0.000002285 0.000001041 0.000036002 0.000002477 -0.000002136 -0.000050518 -0.000049198 -0.000026265 0.000022912 0.000013346 0.000008325 -0.000028794 -0.000030008 -0.000013341 0.000083119 -0.000066756 0.000042279 -0.000001762 0.000011172 -0.000000844 -0.000002740 0.000003726 0.000000697 -0.000002173 0.000001687 0.000000033 0.000004791 -0.000000574 -0.000000194 -0.000010951 -0.000011787 -0.000017125 0.000003130 0.000002079 -0.000008864 0.000001333 0.000005062 0.000009082 -0.000025819 -0.000006111 0.000000366 -0.000040940 -0.000029320 -0.000005003 198.11129999999991 AuxInfo=1/0/N:13,8,9,10,11,12,6,7,14,15,5,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s6;s12;s2s5;s3s4s14;s10;s11;s8;s9;s5;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242644 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:13,8,9,10,11,12,6,7,14,15,5,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s6;s12;s2s5;s3s4s14;s10;s11;s8;s9;s5;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12698.inp" -scrdir="/scratch/" chk=000242644-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 000242644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000027 0.003017 0.000725 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.055359e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.9029379921 168 396 168 54 54 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 24 24 24 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 0 198.11129999999991 AuxInfo=1/0/N:13,8,9,10,11,12,6,7,14,15,5,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s6;s12;s2s5;s3s4s14;s10;s11;s8;s9;s5;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.115168 0.000000 9.678552 2.770360 0.000000 9.175924 3.605959 2.326226 0.000000 6.482445 2.372936 3.607707 2.703354 0.000000 2.407502 5.403999 7.691984 6.898241 4.258410 0.000000 5.084651 3.034827 4.916951 4.091727 1.415481 2.844278 0.000000 3.704087 5.430149 7.318523 6.133479 3.718409 1.421634 2.450929 0.000000 2.836296 4.317184 6.842259 6.456663 3.755837 1.421912 2.438724 2.443987 0.000000 4.862215 4.431723 6.025373 4.732654 2.423561 2.454871 1.422770 1.404248 2.815971 0.000000 4.240424 2.961410 5.438159 5.154240 2.494129 2.467746 1.424198 2.838309 1.404141 2.463632 0.000000 1.266846 6.784310 9.165091 8.395208 5.759900 1.501708 4.345292 2.565087 2.517242 3.847065 3.823155 0.000000 2.428959 8.005120 10.196731 9.139402 6.649487 2.607009 5.281644 3.008483 3.901022 4.412674 5.074400 1.526148 0.000000 7.285505 1.258725 2.425013 2.470640 1.388033 5.267481 2.525231 4.965301 4.454034 3.757778 3.054825 6.740600 7.787161 0.000000 8.745833 2.473416 1.373283 1.257399 2.390170 6.616028 3.779655 6.097095 5.934156 4.757159 4.552014 8.112340 9.039555 1.544128 0.000000 5.833430 4.928549 6.037857 4.375175 2.634395 3.447986 2.186052 2.171465 3.912961 1.096995 3.456691 4.733826 5.044937 4.019550 4.688738 0.000000 4.898830 2.246106 4.952215 5.145802 2.743011 3.460369 2.181189 3.929807 2.179890 3.450327 1.091548 4.696747 6.043515 2.767879 4.310147 4.355071 0.000000 4.060989 6.459216 8.183848 6.784720 4.581410 2.189533 3.436438 1.094625 3.443447 2.158676 3.932860 2.804015 2.644717 5.897807 6.906135 2.483026 5.024311 0.000000 2.472913 4.772470 7.452637 7.329648 4.661807 2.161721 3.439096 3.426013 1.095056 3.910736 2.175639 2.679269 4.197284 5.154130 6.683286 5.007724 2.526367 4.336889 0.000000 7.129977 3.220538 3.730342 2.165625 1.029191 4.791949 2.099716 3.968032 4.538208 2.567153 3.397735 6.276110 6.974803 2.036408 2.368813 2.325662 3.759921 4.644321 5.519041 0.000000 3.159658 8.126986 10.180603 8.991898 6.613517 2.906703 5.309150 2.977776 4.243085 4.314192 5.280505 2.183665 1.106051 7.809371 8.980995 4.813798 6.287857 2.429291 4.670594 6.843008 0.000000 3.159722 8.127021 10.180369 8.992272 6.613616 2.906764 5.309247 2.977862 4.243152 4.314290 5.280589 2.183655 1.106049 7.809444 8.981108 4.813896 6.287938 2.429361 4.670643 6.843088 1.784090 0.000000 2.528097 8.902348 11.189619 10.208305 7.679147 3.514695 6.290707 4.089375 4.667943 5.492439 5.944322 2.151863 1.100221 8.769159 10.065461 6.144865 6.846240 3.736337 4.747327 8.046666 1.796742 1.796744 0.000000 10.585035 3.761600 0.996375 2.426149 4.339141 8.529472 5.710634 8.051122 7.751795 6.709668 6.349715 10.017407 10.984463 3.299934 1.954479 6.587077 5.920098 8.854584 8.403721 4.263468 10.926590 10.926366 12.001340 0.000000 C10H9NO4 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 0 198.11129999999991 AuxInfo=1/0/N:13,8,9,10,11,12,6,7,14,15,5,1,2,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1/rA:24O1O1OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s6;s12;s2s5;s3s4s14;s10;s11;s8;s9;s5;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0921468 0.2251735 0.2035561 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= 5886 NPrTT= 30723 LenC2= 5125 LenP2D= 17377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.68D-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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -740.851423776391 -740.818087784390 0.033335992001 -738.535861542819 2.282226241570 -740.897896363750 -2.362034820931 -741.141680571190 -0.243784207440 -740.904325833864 0.237354737327 -741.179397558214 -0.275071724350 -741.222970322179 -0.043572763965 -741.226824059477 -0.003853737298 -741.227933802756 -0.001109743280 -741.227947503146 -0.000013700390 -741.227950936290 -0.000003433143 -741.228022005202 -0.000071068913 -741.228020717646 0.000001287557 -741.228022384799 -0.000001667153 -741.228022361372 0.000000023427 -741.228022417433 -0.000000056061 -741.228022423247 -0.000000005814 -741.228022423898 -0.000000000652 -741.228022423977 -0.000000000078 -741.228022423974 0.000000000003 -741.228022424 21 7.378438987932e+02 -3.520942480876e+03 1.147967621667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190927. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.21D-15 1.33D-09 XBig12= 7.50D+02 2.17D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.21D-15 1.33D-09 XBig12= 2.10D+02 3.22D+00. 72 vectors produced by pass 2 Test12= 8.21D-15 1.33D-09 XBig12= 1.14D+00 1.31D-01. 72 vectors produced by pass 3 Test12= 8.21D-15 1.33D-09 XBig12= 1.13D-03 3.99D-03. 60 vectors produced by pass 4 Test12= 8.21D-15 1.33D-09 XBig12= 2.04D-07 4.35D-05. 15 vectors produced by pass 5 Test12= 8.21D-15 1.33D-09 XBig12= 2.48D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 8.21D-15 1.33D-09 XBig12= 4.31D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.459 -3.982 130.792 0.004 0.001 55.606 438.664 -5.883 327.127 0.009 -0.007 83.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973.900S 2018-01-16T23:20:24.000+01:00 -18.84819 -18.80740 -18.77619 -18.75576 -14.07536 -10.07530 -10.04449 -9.99461 -9.98437 -9.93536 -9.93492 -9.93066 -9.92429 -9.92326 -9.90419 -1.05972 -0.98679 -0.97845 -0.95018 -0.89781 -0.79907 -0.72480 -0.70318 -0.68131 -0.65695 -0.61108 -0.58524 -0.55048 -0.52506 -0.51231 -0.48430 -0.45104 -0.44778 -0.43672 -0.42452 -0.41537 -0.40355 -0.40179 -0.39496 -0.39285 -0.37232 -0.36530 -0.36214 -0.35148 -0.33796 -0.32296 -0.32056 -0.31201 -0.29341 -0.29080 -0.25105 -0.23299 -0.22420 -0.20526 -0.13026 -0.09362 -0.05998 -0.02131 0.00812 0.01184 0.05298 0.06985 0.09191 0.09454 0.11311 0.12359 0.12934 0.13294 0.14387 0.15728 0.16497 0.16718 0.18017 0.19617 0.20789 0.20896 0.22606 0.23414 0.24154 0.24468 0.26245 0.26469 0.27117 0.27270 0.29441 0.30375 0.30473 0.31429 0.32293 0.33346 0.33946 0.35237 0.35257 0.37016 0.37408 0.37447 0.39057 0.40243 0.41428 0.41952 0.42561 0.44167 0.44548 0.45994 0.47896 0.48495 0.50088 0.50535 0.52370 0.55548 0.56834 0.58371 0.60437 0.61351 0.61803 0.63741 0.64912 0.66848 0.70748 0.71611 0.72797 0.75740 0.76410 0.78242 0.79959 0.81047 0.82672 0.84959 0.87429 0.88186 0.90920 0.92481 0.94012 0.95929 0.96252 0.97149 0.99847 1.04092 1.05054 1.05955 1.09914 1.11797 1.13393 1.17644 1.27631 1.29623 1.36378 1.40271 1.44836 1.57130 1.63246 1.65494 1.70155 22.25799 22.31301 22.48054 22.49748 22.55295 22.56381 22.60541 22.64666 22.71134 22.75970 31.46910 41.42541 41.48220 41.52379 41.53689 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 O O O O N C C C C C C C C C C H H H H H H H H H -0.223106 -0.191071 -0.354703 -0.241417 -0.448889 0.317820 0.508477 -0.319625 -0.355216 -0.458148 -0.344308 0.120741 -0.789902 0.124589 0.101031 0.232740 0.306222 0.245669 0.281855 0.353049 0.237252 0.237245 0.263371 0.396325 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 15 O O O O N C C C C C C C C C C -0.223106 -0.191071 0.041622 -0.241417 -0.095840 0.317820 0.508477 -0.073955 -0.073360 -0.225408 -0.038086 0.120741 -0.052035 0.124589 0.101031 0.00000 8.26022285e-01 1.99822551e+00 1.36820043e-03 2.47459104e+02 -3.98236581e+00 1.30792299e+02 3.81613289e-03 8.94962917e-04 5.56063326e+01 -5.9825 -0.0009 -0.0007 0.0005 3.7356 8.4072 43.1943 47.1701 70.2518 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 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 43.1690 47.1382 70.2412 85.3137 90.4238 143.9720 160.0294 182.7459 214.8182 296.0581 304.0704 341.6099 384.5255 409.2515 445.0495 470.8829 503.3389 513.7583 567.0738 594.4870 622.5495 636.0682 639.9361 707.6284 745.0762 762.9522 784.4813 829.9206 840.0836 879.3517 884.5083 946.3233 961.2032 1004.0732 1013.0307 1029.7302 1059.5829 1074.5003 1128.6249 1148.2022 1191.8782 1264.3743 1278.8473 1307.7973 1337.5972 1366.8255 1376.4334 1423.9939 1449.0656 1464.4824 1499.5808 1512.9341 1568.6966 1597.4803 1617.6849 1623.8079 1637.4436 2985.2771 3069.6923 3122.4432 3126.8002 3155.8465 3160.6072 3194.7025 3446.1025 3512.1275 5.8705 7.5927 5.0320 6.7544 7.1223 6.1677 1.0309 7.3501 5.6925 5.1700 7.0630 8.0527 4.3127 2.9405 3.8047 4.7681 10.7303 3.1457 4.9919 2.2881 5.0476 5.3724 1.3341 5.1229 3.4232 2.5885 1.7583 6.1027 1.3945 7.8903 1.3958 2.2026 1.3766 3.0934 1.4051 1.7100 2.7601 2.3447 1.3322 3.0160 1.1405 2.0190 4.0435 1.3435 2.7726 1.7508 2.4138 4.2438 1.1007 1.0496 2.0891 2.8561 5.5446 7.0509 5.8684 7.0314 8.3001 1.0376 1.0969 1.0897 1.0989 1.0907 1.0945 1.0952 1.0763 1.0644 0.0064 0.0099 0.0146 0.0290 0.0343 0.0753 0.0156 0.1446 0.1548 0.2670 0.3848 0.5537 0.3757 0.2902 0.4440 0.6229 1.6017 0.4892 0.9458 0.4764 1.1526 1.2806 0.3219 1.5114 1.1196 0.8878 0.6375 2.4765 0.5799 3.5948 0.6434 1.1621 0.7494 1.8375 0.8496 1.0683 1.8258 1.5950 0.9998 2.3427 0.9546 1.9017 3.8962 1.3539 2.9227 1.9271 2.6944 5.0701 1.3617 1.3264 2.7679 3.8518 8.0389 10.6015 9.0481 10.9235 13.1119 5.4483 6.0900 6.2595 6.3301 6.4004 6.4417 6.5856 7.5311 7.7353 0.3845 0.9967 0.0342 8.9158 0.2402 0.5076 0.5153 1.0956 9.6404 0.0441 10.4366 0.2046 11.8505 0.0017 0.3584 13.8413 5.5509 18.7263 0.6415 22.2234 62.0901 72.1030 158.4427 0.1821 0.5009 25.5997 20.2941 2.6817 86.6244 11.2263 60.6368 39.0052 1.2834 1.1518 0.0149 1.6789 355.0083 26.0701 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