Gaussian 09 GINC-KIMIK2025 CBGUSER 000285310 EM64L-G09RevD.01 29-Mar-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 282.1981063999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19788.inp" -scrdir="/scratch/" chk=000285310.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 000285310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 9 9 10 11 11 12 12 13 14 14 14 15 16 3 5 6 11 4 7 8 12 17 21 17 13 15 13 16 18 15 16 17 19 20 1.5739 1.4264 1.4264 1.7316 1.5742 1.4262 1.4271 1.7306 1.3749 0.9995 1.2072 1.3993 1.3982 1.3991 1.3988 1.1068 1.4054 1.4044 1.4796 1.1049 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 17 1 1 13 2 2 13 11 11 12 15 15 16 11 11 14 12 12 14 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 11 6 11 11 7 8 12 8 12 12 21 13 15 15 13 16 16 12 18 18 16 17 17 14 19 19 14 20 20 10 14 14 104.1645 104.1731 101.0228 124.5069 110.0698 109.9167 104.1849 104.075 101.0653 124.4663 110.0754 109.9906 112.4005 120.0765 119.7385 120.1823 120.2054 119.604 120.1879 120.0773 119.9434 119.9751 120.1709 118.4851 121.344 119.6915 120.9418 119.3651 119.6868 120.8899 119.4217 120.5736 110.8183 128.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 6 6 4 4 7 7 8 8 21 21 1 1 15 15 1 1 13 13 2 2 16 16 2 2 13 13 16 16 17 17 15 15 17 17 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 2 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 17 17 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 13 15 13 15 13 15 13 16 13 16 13 16 10 14 12 18 12 18 14 19 14 19 11 18 11 18 14 20 14 20 11 19 11 19 12 20 12 20 9 10 9 10 91.4393 -89.1557 -158.8914 20.5137 -18.1882 161.2169 -90.6482 89.9472 19.0653 -160.3394 159.7897 -19.615 -0.3247 179.8258 -179.9421 0.7985 0.6555 -178.6039 -179.7717 -0.2413 -0.3673 179.1631 179.9484 -0.7924 -0.6505 178.6087 179.7621 0.2328 0.3573 -179.172 0.0751 -179.4628 -179.9185 0.5436 -0.0701 179.4662 179.9233 -0.5404 -179.9111 0.2549 0.0954 -179.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 7021 NPrTT= 35878 LenC2= 5989 LenP2D= 19430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.71D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01036 0.01174 0.01279 0.01723 0.01790 0.01807 0.02021 0.02034 0.02063 0.02086 0.02097 0.02101 0.02172 0.06005 0.09712 0.10534 0.13803 0.14117 0.14191 0.15986 0.15998 0.16005 0.16178 0.21010 0.23537 0.23614 0.24980 0.24998 0.24999 0.24999 0.25000 0.25000 0.25001 0.25006 0.25259 0.25550 0.27097 0.31248 0.32398 0.32968 0.33148 0.33208 0.34937 0.41495 0.41626 0.45012 0.45055 0.45776 0.46413 0.47848 0.48558 0.50846 0.56585 0.99841 1.07017 1.07293 1.07380 RFO step: Lambda=-2.22536778D-06. 1 2 3 0.00185020 0.00000261 0.00000000 0.00000568 0.00000529 0.00000529 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.48995 3.02919 3.03040 3.56091 3.49065 3.03020 3.03013 3.56105 2.63027 1.87929 2.36043 2.65313 2.64545 2.65205 2.64784 2.07211 2.67809 2.67739 2.83180 2.07122 2.06775 1.85946 1.86407 1.67679 2.15795 1.92612 1.91495 1.86479 1.85759 1.67844 2.15721 1.91777 1.92404 1.92818 2.04755 2.06289 2.17269 2.04868 2.05968 2.17476 2.00282 2.13976 2.14046 2.10020 2.05681 2.12617 2.05925 2.13399 2.08988 2.05662 2.12694 2.09954 2.16253 1.94563 2.17502 1.61572 -1.53702 -2.74462 0.38584 -0.30941 2.82104 -1.61807 1.53509 0.30923 -2.82079 2.74411 -0.38591 0.00374 -3.13993 3.12728 0.00324 -0.00240 -3.12644 -3.12531 0.00385 0.00427 3.13343 -3.12627 -0.00223 0.00291 3.12695 3.12385 -0.00453 -0.00526 -3.13363 -0.00647 -3.13595 3.14005 0.01056 0.00692 3.13551 -3.13980 -0.01120 3.13796 -0.00572 0.00137 3.14087 0.00057 0.00014 0.00018 -0.00011 0.00056 0.00019 0.00015 -0.00012 -0.00015 0.00012 0.00008 -0.00015 -0.00009 -0.00016 -0.00010 0.00005 -0.00006 -0.00010 -0.00019 0.00002 0.00004 0.00002 0.00006 -0.00004 0.00001 -0.00004 -0.00001 0.00007 0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00012 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00007 -0.00003 -0.00004 -0.00008 0.00005 0.00003 -0.00008 0.00004 0.00004 -0.00018 0.00016 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00005 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00005 0.00006 0.00227 -0.00022 -0.00021 0.00080 0.00228 -0.00021 -0.00021 0.00084 -0.00040 0.00003 -0.00061 -0.00004 -0.00031 -0.00005 -0.00028 -0.00008 0.00010 0.00009 0.00001 0.00000 0.00001 -0.00010 -0.00007 -0.00087 0.00010 0.00046 0.00017 -0.00006 -0.00011 -0.00084 0.00010 0.00021 0.00040 0.00028 -0.00045 -0.00032 0.00077 -0.00043 -0.00033 0.00076 -0.00094 0.00046 0.00048 -0.00004 0.00006 -0.00002 -0.00028 0.00023 0.00005 -0.00027 0.00015 0.00012 0.00000 -0.00010 0.00002 0.00027 0.00029 -0.00010 -0.00008 0.00068 0.00070 -0.00062 -0.00062 -0.00100 -0.00099 -0.00025 -0.00024 -0.00067 0.00090 0.00022 -0.00017 0.00021 -0.00018 -0.00020 0.00000 -0.00019 0.00001 -0.00018 0.00020 -0.00020 0.00019 0.00015 -0.00004 0.00017 -0.00002 0.00014 -0.00005 0.00007 -0.00012 -0.00013 0.00005 -0.00006 0.00013 -0.00089 0.00070 -0.00096 0.00063 0.00103 0.00025 0.00030 -0.00037 0.00101 0.00030 0.00026 -0.00038 0.00006 0.00017 0.00052 -0.00024 0.00003 -0.00025 -0.00001 0.00014 -0.00014 -0.00020 -0.00039 0.00002 0.00006 0.00018 0.00046 0.00004 -0.00015 -0.00032 -0.00009 0.00055 0.00005 0.00000 -0.00014 -0.00016 -0.00020 -0.00080 0.00014 0.00015 -0.00029 0.00011 0.00014 -0.00025 0.00048 -0.00018 -0.00031 0.00030 -0.00017 -0.00014 -0.00012 0.00006 0.00006 -0.00013 0.00010 0.00002 -0.00051 0.00055 -0.00004 0.00143 0.00161 0.00157 0.00174 0.00094 0.00112 -0.00218 -0.00238 -0.00162 -0.00182 -0.00219 -0.00239 0.00002 0.00009 -0.00057 -0.00010 -0.00076 -0.00029 0.00044 0.00006 0.00064 0.00025 0.00054 0.00008 0.00076 0.00029 -0.00041 0.00002 -0.00063 -0.00020 -0.00045 -0.00008 -0.00027 0.00010 0.00045 0.00003 0.00026 -0.00016 0.00006 0.00014 0.00024 0.00031 0.00329 0.00003 0.00009 0.00044 0.00329 0.00009 0.00004 0.00045 -0.00035 0.00020 -0.00009 -0.00027 -0.00028 -0.00030 -0.00029 0.00006 -0.00004 -0.00011 -0.00038 0.00002 0.00008 0.00008 0.00039 -0.00083 -0.00005 0.00014 0.00008 0.00049 -0.00006 -0.00084 -0.00004 0.00004 0.00021 -0.00052 -0.00031 -0.00017 0.00048 -0.00032 -0.00018 0.00050 -0.00046 0.00029 0.00017 0.00027 -0.00011 -0.00016 -0.00040 0.00029 0.00011 -0.00040 0.00025 0.00014 -0.00049 0.00048 0.00001 0.00171 0.00191 0.00147 0.00166 0.00162 0.00182 -0.00281 -0.00300 -0.00262 -0.00282 -0.00244 -0.00263 -0.00066 0.00099 -0.00035 -0.00027 -0.00055 -0.00047 0.00024 0.00006 0.00045 0.00026 0.00036 0.00028 0.00056 0.00048 -0.00026 -0.00002 -0.00046 -0.00023 -0.00031 -0.00013 -0.00020 -0.00002 0.00031 0.00008 0.00020 -0.00003 -0.00083 0.00084 -0.00072 0.00094 3.49324 3.02923 3.03049 3.56135 3.49394 3.03029 3.03017 3.56151 2.62992 1.87949 2.36034 2.65286 2.64517 2.65175 2.64755 2.07217 2.67805 2.67728 2.83142 2.07124 2.06783 1.85954 1.86445 1.67596 2.15790 1.92626 1.91503 1.86528 1.85753 1.67760 2.15717 1.91781 1.92425 1.92767 2.04725 2.06271 2.17317 2.04836 2.05950 2.17527 2.00236 2.14005 2.14063 2.10047 2.05670 2.12601 2.05885 2.13428 2.08999 2.05623 2.12719 2.09969 2.16204 1.94611 2.17503 1.61742 -1.53511 -2.74315 0.38750 -0.30779 2.82286 -1.62088 1.53209 0.30661 -2.82360 2.74167 -0.38854 0.00308 -3.13894 3.12694 0.00297 -0.00295 -3.12691 -3.12507 0.00390 0.00472 3.13369 -3.12591 -0.00195 0.00347 3.12743 3.12360 -0.00455 -0.00572 -3.13386 -0.00678 -3.13608 3.13985 0.01054 0.00723 3.13559 -3.13959 -0.01123 3.13713 -0.00489 0.00065 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000567 0.000106 0.008310 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.734593e-06 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 1 1 1 1 2 2 2 2 9 9 10 11 11 12 12 13 14 14 14 15 16 3 5 6 11 4 7 8 12 17 21 17 13 15 13 16 18 15 16 17 19 20 1.8468 1.603 1.6036 1.8844 1.8472 1.6035 1.6035 1.8844 1.3919 0.9945 1.2491 1.404 1.3999 1.4034 1.4012 1.0965 1.4172 1.4168 1.4985 1.096 1.0942 -DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 3 3 3 5 5 6 4 4 4 7 7 8 17 1 1 13 2 2 13 11 11 12 15 15 16 11 11 14 12 12 14 9 9 10 1 1 1 1 1 1 2 2 2 2 2 2 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 11 6 11 11 7 8 12 8 12 12 21 13 15 15 13 16 16 12 18 18 16 17 17 14 19 19 14 20 20 10 14 14 106.5391 106.8032 96.0731 123.6415 110.3585 109.7185 106.8445 106.432 96.1676 123.5991 109.8801 110.2394 110.4766 117.3161 118.1946 124.4858 117.3804 118.0112 124.6047 114.7534 122.5994 122.6392 120.3326 117.8463 121.8204 117.9863 122.2686 119.7413 117.8358 121.8648 120.295 123.9039 111.4763 124.6197 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 3 3 5 5 6 6 4 4 7 7 8 8 21 21 1 1 15 15 1 1 13 13 2 2 16 16 2 2 13 13 16 16 17 17 15 15 17 17 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 17 17 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 13 15 13 15 13 15 13 16 13 16 13 16 10 14 12 18 12 18 14 19 14 19 11 18 11 18 14 20 14 20 11 19 11 19 12 20 12 20 9 10 9 92.5737 -88.0647 -157.2549 22.1068 -17.7278 161.6339 -92.7088 87.9542 17.7178 -161.6192 157.2259 -22.1111 0.2141 -179.9047 179.1801 0.1857 -0.1374 -179.1318 -179.0672 0.2204 0.2447 179.5323 -179.1219 -0.128 0.1669 179.1609 178.9836 -0.2593 -0.3011 -179.544 -0.3706 -179.6768 179.9114 0.6052 0.3963 179.6516 -179.8971 -0.6419 179.7918 -0.328 0.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1981063999999 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425904 0.000000 1.573899 5.911853 0.000000 5.903211 1.574177 5.975321 0.000000 1.426418 6.545794 2.368665 7.108964 0.000000 1.426395 5.399112 2.368786 5.947361 2.524785 0.000000 5.407428 1.426169 5.972815 2.369027 6.636660 5.005853 0.000000 6.547771 1.427146 7.113147 2.368012 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0.25993 0.07684 0.02232 0.09429 0.08204 0.03126 -0.11396 0.33166 -0.01083 0.00332 0.00214 0.00282 0.00923 -0.00126 -0.00176 0.00858 -0.05869 0.01152 -0.02488 0.06444 -0.01053 -0.06597 -0.02034 0.01993 -0.02121 -0.00710 -0.00040 -0.00137 0.00221 -0.00147 -0.00421 0.00061 -0.00083 -0.01202 0.00211 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74092 1.22755 0.97465 1.00623 1.18671 0.26281 1.80150 1.80212 1.79694 0.20729 0.20665 0.20798 0.77742 0.78287 0.71695 0.39408 0.24390 0.39637 0.74092 1.22755 0.97465 1.00622 1.18645 0.26436 1.80159 1.80203 1.79694 0.20721 0.20673 0.20799 0.77831 0.78197 0.71683 0.37719 0.26135 0.39641 1.13100 0.86128 1.01722 0.95666 1.38834 1.39979 1.14661 0.51402 0.50829 0.38896 1.13100 0.86128 1.01719 0.95664 1.39038 1.39729 1.14705 0.51392 0.50844 0.38929 1.13254 0.85897 0.96612 1.00768 1.10369 1.12507 1.18557 0.33944 0.36828 0.41656 1.13254 0.85897 0.96594 1.00787 1.24666 0.98581 1.18239 0.44906 0.26102 0.41458 1.13254 0.85897 0.96600 1.00785 1.23960 0.99514 1.17999 0.44455 0.26670 0.41232 1.13254 0.85897 0.96590 1.00739 1.08149 1.14532 1.18770 0.32480 0.38304 0.41922 1.13229 0.85946 0.94761 0.88456 1.13172 1.07361 1.26355 0.33807 0.29922 0.51240 1.13247 0.85918 0.97569 0.84244 1.18286 1.20923 1.01159 0.30491 0.31864 0.35293 1.17418 0.81388 0.74827 0.56507 0.88377 0.94051 0.86633 -0.06800 -0.03098 0.25917 1.17418 0.81387 0.74725 0.56995 0.88946 0.93538 0.86612 -0.06684 -0.03534 0.26084 1.17437 0.81391 0.75263 0.60303 0.90303 0.99167 0.71420 -0.13467 0.20036 0.16006 1.17431 0.81390 0.75940 0.41931 0.92961 0.90373 0.79730 -0.29012 -0.06946 0.22868 1.17440 0.81386 0.75579 0.62090 0.97384 0.92928 0.69992 0.14157 0.06127 0.16458 1.17440 0.81385 0.75627 0.62322 0.98060 0.92412 0.69734 0.16494 -0.01317 0.16438 1.17450 0.81385 0.80685 0.17268 0.81480 0.93184 0.75091 0.09733 0.14582 0.15832 0.49379 0.18377 0.49576 0.18183 0.49482 0.17186 0.46260 0.13147 -1.5190 -4.7256 0.4699 4.9859 -138.8817 -113.9048 -113.7468 9.3863 -0.1278 1.3348 -16.7039 8.2729 8.4310 9.3863 -0.1278 1.3348 -5.6131 -149.1869 0.7011 -47.9295 -49.4728 16.8920 -0.4323 -27.0874 13.5894 0.7574 -3984.5302 -2371.6754 -280.7863 17.7985 1.3264 252.7889 54.6249 -0.6190 9.5928 -1067.6233 -674.8677 -478.2480 10.3860 -4.0694 0.5347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1981063999999 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627197 0.000000 1.846800 6.132667 0.000000 6.137117 1.847173 6.082166 0.000000 1.602981 6.886599 2.768697 7.494958 0.000000 1.603618 5.600302 2.773905 6.232522 2.826535 0.000000 5.605607 1.603512 6.233303 2.774870 6.989042 5.121855 0.000000 6.884692 1.603475 7.488979 2.767469 7.968760 6.982859 2.826317 0.000000 6.505896 5.340697 6.924318 5.748627 6.703741 7.632959 6.762658 5.034120 0.000000 5.492220 6.524483 5.896558 6.942387 5.204894 6.902442 7.679178 6.678760 2.331758 0.000000 1.884353 4.106045 2.774492 4.702046 2.867405 2.856829 4.506195 5.200913 4.803765 4.276155 0.000000 4.105230 1.884429 4.697002 2.776881 5.202797 4.500445 2.859615 2.865805 4.157213 4.848116 2.364469 0.000000 2.819584 2.820127 3.543244 3.547619 4.098494 3.109762 3.114996 4.097351 5.064093 5.151840 1.403976 1.403405 0.000000 4.148971 4.146670 4.700591 4.700880 4.556161 5.251207 5.252707 4.549350 2.389592 2.435695 2.414566 2.413421 2.861430 0.000000 2.828994 4.671179 3.500807 5.216693 3.158528 4.106696 5.428920 5.432550 3.690968 2.878959 1.399910 2.786843 2.481244 1.417186 0.000000 4.673947 2.827451 5.215386 3.500495 5.438996 5.427154 4.108393 3.152440 2.756654 3.703252 2.789670 1.401176 2.483212 1.416814 2.458419 0.000000 5.319309 5.372229 5.770208 5.824766 5.379663 6.573153 6.614846 5.449392 1.391877 1.249087 3.775610 3.807661 4.359338 1.498523 2.497587 2.547903 0.000000 2.956306 2.958098 3.646497 3.652093 4.427284 2.670995 2.678128 4.428351 6.133747 6.227175 2.198253 2.198144 1.096513 3.957859 3.476474 3.478421 5.455695 0.000000 2.967583 5.767130 3.566018 6.258625 2.743270 4.451899 6.489191 6.490012 4.050105 2.556212 2.190756 3.882851 3.474405 2.179646 1.096042 3.448454 2.686968 4.383636 0.000000 5.768076 2.956500 6.255549 3.555614 6.497105 6.483297 4.442873 2.727918 2.408332 4.025404 3.883843 2.186174 3.471319 2.183745 3.450587 1.094206 2.778417 4.379394 4.352360 0.000000 7.281869 6.309141 7.662273 6.666323 7.326512 8.484611 7.745461 5.907502 0.994479 2.438779 5.663072 5.150106 6.022112 3.263071 4.453499 3.750196 1.973514 7.100800 4.627468 3.358703 0.000000 0.3934856 0.2748257 0.1776518 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= 186 186 188 188 188 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 7021 NPrTT= 35878 LenC2= 5911 LenP2D= 18955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1713.69238999281 -1713.34722516352 0.345164829298 -1714.27120399789 -0.923978834377 -1714.37809414567 -0.106890147777 -1714.57063096585 -0.192536820179 -1714.59631295158 -0.025681985732 -1714.60527606361 -0.008963112034 -1714.60598734582 -0.000711282208 -1714.60601806942 -0.000030723598 -1714.60602688077 -0.000008811354 -1714.60602797950 -0.000001098726 -1714.60597332715 0.000054652352 -1714.60597348011 -0.000000152958 -1714.60597328039 0.000000199718 -1714.60597355041 -0.000000270023 -1714.60597355840 -0.000000007990 -1714.60597355877 -0.000000000368 -1714.60597355878 -0.000000000013 -1714.60597355874 0.000000000043 -1714.60597355881 -0.000000000070 -1714.60597356 20 1.712463331351e+03 -7.195474898267e+03 2.195445138057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97614138e-01 -1.85918797e+00 1.84855018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 -0.087587315 -0.044795365 -0.003473238 0.082941518 -0.052526564 -0.003431183 0.021947000 0.013124224 0.145956645 -0.019917999 0.016666661 0.145717359 0.143925957 -0.128020248 -0.070568803 -0.022514505 0.190090010 -0.074768596 0.036922555 0.187120673 -0.077474991 -0.153382304 -0.116491861 -0.067747623 -0.027010321 -0.005080458 -0.000012308 0.061757196 -0.031948620 0.001172630 -0.056590044 -0.030923628 0.001730144 0.054740426 -0.035669001 0.001838151 0.000904112 0.024288164 0.000516781 0.003938931 0.005571624 -0.001508879 0.012864143 -0.008867215 0.001571514 -0.015659788 -0.006994524 0.001556780 -0.042001934 0.018282672 -0.000651911 -0.000122030 -0.004983520 0.000073611 -0.004410453 0.002190766 -0.000172757 0.005914016 0.002868782 -0.000217596 0.003340839 0.006097428 -0.000105729 0.190090010 0.062872358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1714.80276108944 -1714.80287622419 -0.000115134750 -1714.80165507488 0.001221149308 -1714.80286647342 -0.001211398539 -1714.80298079698 -0.000114323564 -1714.80308570801 -0.000104911025 -1714.80308174281 0.000003965195 -1714.80308600181 -0.000004258997 -1714.80308586813 0.000000133676 -1714.80308609400 -0.000000225869 -1714.80308610276 -0.000000008756 -1714.80308610411 -0.000000001353 -1714.80308610421 -0.000000000096 -1714.80308610426 -0.000000000048 -1714.80308610429 -0.000000000033 -1714.80308610 15 1.708825905054e+03 -7.022624647182e+03 2.112461547457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.375275 -88.374738 -24.291456 -24.290855 -18.864206 -18.844619 -18.844596 -18.844066 -18.843904 -18.821044 -10.096485 -10.038151 -10.037988 -10.019457 -10.015400 -10.009760 -10.009499 -7.965924 -7.965388 -5.985760 -5.985225 -5.984342 -5.983806 -5.983066 -5.982531 -1.095398 -1.094870 -1.071733 -1.030639 -1.030046 -0.993366 -0.964273 -0.963713 -0.893257 -0.803562 -0.800335 -0.709708 -0.703576 -0.685536 -0.617269 -0.602727 -0.563206 -0.527703 -0.516312 -0.510668 -0.502182 -0.498102 -0.496547 -0.469143 -0.464985 -0.460754 -0.459605 -0.429825 -0.424792 -0.422329 -0.389482 -0.360876 -0.359972 -0.359272 -0.354016 -0.344796 -0.342259 -0.332389 -0.326988 -0.325391 -0.321159 -0.316044 -0.313822 -0.312645 -0.307588 -0.306874 -0.289170 -0.189267 -0.184989 -0.164131 -0.147784 -0.129384 -0.091284 -0.072522 -0.056565 -0.045471 -0.031869 -0.021519 -0.003561 0.025430 0.062888 0.088479 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121.098314 37.171626 37.171616 29.115948 29.117543 29.117605 29.117578 29.117550 29.116868 15.956453 15.952568 15.952676 15.953449 15.953871 15.953090 15.953359 18.407710 18.407694 17.469186 17.469176 17.476730 17.476701 17.477735 17.477747 3.339969 3.340103 2.516097 3.187422 3.188262 2.844518 2.883717 2.884120 1.577357 1.892341 1.748551 2.639268 2.371671 1.828277 2.297324 2.146253 1.724062 1.536405 1.888770 2.156583 2.123477 2.322726 2.008472 2.606241 2.574339 1.432498 2.506378 1.623890 1.560038 1.361678 2.343663 2.586217 2.944664 2.964033 3.009008 2.609968 2.534196 2.206439 2.064575 2.079687 1.918376 2.300828 2.312475 2.315319 2.523817 2.524541 2.483235 3.569754 3.332822 1.930902 2.367184 3.008868 2.871035 2.678126 2.708060 2.965507 2.980244 3.100217 1.661721 1.998867 1.569355 2.000569 1.724600 2.090650 1.435235 1.788315 2.061039 1.808333 1.527987 1.539284 1.304230 1.326921 1.608866 1.608808 1.643562 1.801202 1.564590 2.094154 2.222792 1.826950 2.405460 2.844952 2.318289 2.204921 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6478 -5.2152 -1.0594 5.5710 -141.1796 -112.2438 -117.3126 10.0099 -0.3291 -1.2106 -17.6009 11.3349 6.2660 10.0099 -0.3291 -1.2106 -6.2377 -161.8510 -0.7798 -48.8337 -56.5045 6.2090 -0.5846 -32.2473 11.8699 1.4670 -4288.3606 -2461.2818 -359.8147 32.8338 -1.5982 277.0553 53.1977 -0.3560 14.2880 -1149.7349 -759.3392 -519.7952 0.1891 -3.9924 5.7920 0 -1714.8030861 8.697E-9 1.582E-4 -13.0858338,8.4271884,4.6586454,7.4421428,-0.244644,-0.900021 C01 [X(C7H4F2O6S2)] -0.6482877 -2.0518075 -0.4168029 @ -0.000223956 -0.000111548 -0.000417869 0.000227173 -0.000124767 -0.000414927 0.000065002 -0.000001170 0.000564438 -0.000073444 -0.000009058 0.000556693 0.000083870 -0.000098020 -0.000072225 -0.000026386 0.000162638 -0.000083322 0.000050655 0.000162346 -0.000085589 -0.000100187 -0.000080988 -0.000069742 0.000101316 0.000096394 0.000052798 0.000017848 -0.000108756 0.000089314 -0.000101943 0.000010052 -0.000044349 0.000110023 0.000005066 -0.000043157 -0.000002491 -0.000167935 -0.000007734 0.000040300 0.000040319 0.000030055 0.000037409 0.000005815 0.000061198 0.000008918 0.000010585 0.000078439 -0.000245228 0.000315619 -0.000230793 -0.000006639 0.000046270 0.000010032 0.000010992 -0.000015933 0.000007661 -0.000035380 -0.000020145 0.000004634 0.000062149 -0.000116785 0.000014443 282.1981063999999 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000285310 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H4F2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1981063999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20315.inp" -scrdir="/scratch/" chk=000285310-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 000285310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000554 0.000157 0.075413 0.022332 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.111842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.5341339193 194 448 194 72 72 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 21 21 21 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 0 282.1981063999999 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627196 0.000000 1.846800 6.132666 0.000000 6.137117 1.847173 6.082166 0.000000 1.602980 6.886598 2.768696 7.494958 0.000000 1.603618 5.600302 2.773905 6.232522 2.826534 0.000000 5.605607 1.603512 6.233303 2.774869 6.989042 5.121856 0.000000 6.884691 1.603475 7.488978 2.767469 7.968759 6.982859 2.826317 0.000000 6.505896 5.340698 6.924318 5.748627 6.703741 7.632959 6.762659 5.034120 0.000000 5.492220 6.524483 5.896558 6.942387 5.204894 6.902442 7.679179 6.678760 2.331759 0.000000 1.884352 4.106045 2.774492 4.702046 2.867404 2.856830 4.506196 5.200913 4.803765 4.276155 0.000000 4.105229 1.884429 4.697001 2.776881 5.202797 4.500446 2.859615 2.865804 4.157213 4.848117 2.364469 0.000000 2.819584 2.820126 3.543243 3.547618 4.098494 3.109763 3.114997 4.097350 5.064092 5.151840 1.403977 1.403404 0.000000 4.148970 4.146670 4.700591 4.700880 4.556161 5.251208 5.252707 4.549349 2.389592 2.435696 2.414566 2.413421 2.861430 0.000000 2.828993 4.671178 3.500806 5.216693 3.158528 4.106696 5.428920 5.432550 3.690968 2.878960 1.399910 2.786843 2.481244 1.417187 0.000000 4.673947 2.827451 5.215386 3.500495 5.438995 5.427155 4.108393 3.152440 2.756654 3.703252 2.789670 1.401176 2.483212 1.416814 2.458419 0.000000 5.319308 5.372229 5.770208 5.824766 5.379663 6.573153 6.614846 5.449392 1.391877 1.249087 3.775610 3.807660 4.359337 1.498523 2.497587 2.547903 0.000000 2.956306 2.958097 3.646497 3.652093 4.427283 2.670996 2.678128 4.428351 6.133748 6.227175 2.198253 2.198144 1.096514 3.957859 3.476474 3.478422 5.455695 0.000000 2.967583 5.767129 3.566018 6.258625 2.743270 4.451899 6.489191 6.490011 4.050105 2.556211 2.190755 3.882851 3.474405 2.179646 1.096041 3.448454 2.686967 4.383637 0.000000 5.768075 2.956500 6.255548 3.555614 6.497105 6.483297 4.442873 2.727918 2.408332 4.025404 3.883843 2.186174 3.471318 2.183745 3.450587 1.094206 2.778417 4.379394 4.352360 0.000000 7.281869 6.309141 7.662273 6.666324 7.326512 8.484612 7.745461 5.907502 0.994480 2.438779 5.663073 5.150106 6.022112 3.263071 4.453500 3.750196 1.973515 7.100801 4.627468 3.358704 0.000000 C7H4F2O6S2 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 0 282.1981063999999 AuxInfo=1/0/N:15,16,13,14,11,12,17,3,4,9,10,5,6,7,8,1,2/E:(1,2)(5,6)(8,9)(12,13,14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1,15.1/rA:21SSFFO1O1O1O1OO1C3C3C3C3C3C3C3HHHH/rB:;s1;s2;s1;s1;s2;s2;;;s1;s2;s11s12;;s11s14;s12s14;s9s10s14;s13;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3934856 0.2748257 0.1776518 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= 7021 NPrTT= 35878 LenC2= 5911 LenP2D= 18955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1713.76109260242 -1712.42825536266 1.332837239766 -1713.46134095898 -1.033085596328 -1710.24606934348 3.215271615506 -1714.17193085616 -3.925861512681 -1714.46322316402 -0.291292307859 -1714.67579426852 -0.212571104505 -1714.77769720446 -0.101902935941 -1714.79334590829 -0.015648703826 -1714.80135258814 -0.008006679851 -1714.80240524293 -0.001052654786 -1714.80288545631 -0.000480213381 -1714.80294523757 -0.000059781265 -1714.80297011678 -0.000024879203 -1714.80297243154 -0.000002314764 -1714.80308258991 -0.000110158372 -1714.80308242576 0.000000164153 -1714.80308242467 0.000000001091 -1714.80308268330 -0.000000258635 -1714.80308282484 -0.000000141542 -1714.80308283387 -0.000000009022 -1714.80308283453 -0.000000000668 -1714.80308283465 -0.000000000119 -1714.80308283470 -0.000000000043 -1714.80308283471 -0.000000000010 -1714.80308283468 0.000000000030 -1714.80308283 26 1.708825899824e+03 -7.022624685378e+03 2.112461568800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739550. IVT= 134140 IEndB= 134140 NGot= 939524096 MDV= 760491887 LenX= 760491887 LenY= 760453810 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= 18915 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612044. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.33D-14 1.52D-09 XBig12= 5.48D+02 8.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.33D-14 1.52D-09 XBig12= 6.21D+02 5.60D+00. 63 vectors produced by pass 2 Test12= 1.33D-14 1.52D-09 XBig12= 3.34D+00 2.52D-01. 63 vectors produced by pass 3 Test12= 1.33D-14 1.52D-09 XBig12= 5.50D-03 1.11D-02. 63 vectors produced by pass 4 Test12= 1.33D-14 1.52D-09 XBig12= 3.89D-06 1.85D-04. 22 vectors produced by pass 5 Test12= 1.33D-14 1.52D-09 XBig12= 1.17D-09 3.26D-06. 4 vectors produced by pass 6 Test12= 1.33D-14 1.52D-09 XBig12= 2.39D-13 1.07D-07. 1 vectors produced by pass 7 Test12= 1.33D-14 1.52D-09 XBig12= 3.91D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 342 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.866 -1.062 179.913 0.159 4.107 82.725 403.661 -12.088 456.686 0.481 16.580 220.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1114.400S 2018-03-29T03:13:20.000+02:00 -88.37527 -88.37474 -24.29146 -24.29085 -18.86421 -18.84462 -18.84460 -18.84407 -18.84390 -18.82105 -10.09649 -10.03815 -10.03799 -10.01946 -10.01540 -10.00976 -10.00950 -7.96592 -7.96539 -5.98576 -5.98522 -5.98434 -5.98380 -5.98307 -5.98253 -1.09540 -1.09487 -1.07173 -1.03064 -1.03005 -0.99337 -0.96427 -0.96371 -0.89326 -0.80356 -0.80034 -0.70971 -0.70358 -0.68554 -0.61727 -0.60273 -0.56320 -0.52770 -0.51631 -0.51067 -0.50218 -0.49810 -0.49655 -0.46914 -0.46499 -0.46075 -0.45961 -0.42982 -0.42479 -0.42233 -0.38948 -0.36088 -0.35997 -0.35927 -0.35402 -0.34480 -0.34226 -0.33239 -0.32699 -0.32539 -0.32116 -0.31604 -0.31382 -0.31265 -0.30759 -0.30687 -0.28917 -0.18927 -0.18499 -0.16413 -0.14778 -0.12938 -0.09128 -0.07252 -0.05657 -0.04547 -0.03187 -0.02152 -0.00356 0.02543 0.06289 0.08848 0.09528 0.10800 0.13343 0.14588 0.16885 0.18996 0.19226 0.21838 0.22166 0.22982 0.25476 0.25906 0.28129 0.28463 0.29558 0.30130 0.30771 0.33517 0.33667 0.34172 0.35061 0.36735 0.37233 0.39612 0.40863 0.41063 0.43851 0.44564 0.46599 0.46815 0.47142 0.50161 0.52007 0.52958 0.53317 0.57001 0.57606 0.58510 0.59068 0.59759 0.60857 0.61648 0.62099 0.64178 0.66283 0.68632 0.68901 0.70308 0.71545 0.73472 0.75095 0.75315 0.76612 0.77663 0.79913 0.80070 0.81225 0.82189 0.86230 0.87593 0.87957 0.88715 0.89563 0.92436 0.95254 0.95676 0.98519 1.00615 1.05147 1.05509 1.08911 1.22872 1.24763 1.31368 1.33853 1.36552 1.36719 1.39575 1.54025 1.66432 1.69281 1.69647 4.93198 4.95073 4.98802 4.99196 5.02007 5.04504 7.18133 7.27764 22.17047 22.40863 22.46491 22.51049 22.59885 22.61303 22.69550 41.35625 41.36468 41.36658 41.37102 41.40936 41.48603 52.81890 52.82240 191.40041 191.51609 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 S S F F O O O O O O C C C C C C C H H H H 1.099429 1.097655 -0.325846 -0.326307 -0.451578 -0.453624 -0.452855 -0.454757 -0.429197 -0.211022 -0.067407 -0.068559 -0.212700 0.297028 -0.313418 -0.280593 0.144012 0.338073 0.330162 0.333656 0.407847 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 16 17 S S F F O O O O O O C C C C C C C 1.099429 1.097655 -0.325846 -0.326307 -0.451578 -0.453624 -0.452855 -0.454757 -0.021350 -0.211022 -0.067407 -0.068559 0.125373 0.297028 0.016744 0.053063 0.144012 0.00000 6.14771517e-01 2.05752011e+00 -4.38895517e-01 1.86865786e+02 -1.06187736e+00 1.79912785e+02 1.59481670e-01 4.10718506e+00 8.27245044e+01 -7.0112 -4.2750 0.0006 0.0010 0.0024 3.3894 15.2747 20.5826 56.5136 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 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 15.1400 20.5300 56.5127 65.5923 79.2158 96.7792 109.9191 155.8159 171.7163 176.4886 216.4044 221.6243 224.6024 245.0424 250.8223 297.3345 312.7544 316.6109 379.0336 386.6706 434.0646 436.4013 464.8888 513.7029 522.1771 562.1098 570.7679 599.9485 611.8097 661.2117 704.4204 734.2003 793.3306 858.4223 861.0156 917.2611 958.0883 966.0822 970.0896 1002.0526 1002.6601 1031.8385 1081.4049 1088.6709 1146.2783 1243.0173 1318.5382 1382.6970 1407.0004 1438.0057 1558.8927 1600.8770 1652.2180 3146.4888 3155.1719 3172.9203 3538.8522 17.0054 16.0378 11.1075 12.6494 14.6100 11.4341 12.1400 7.0094 12.4969 11.1210 12.5630 6.2114 8.1655 8.4119 12.6226 16.4254 11.7936 14.3246 9.7237 9.2240 15.6684 11.0860 4.0450 7.4051 5.8005 12.8820 13.3473 4.7971 1.3737 2.7167 10.3679 4.6388 8.5345 18.3775 17.4666 1.4079 1.4560 1.4208 5.8800 15.9891 16.0320 3.8172 1.6547 1.8116 2.0226 1.2024 2.4161 4.2953 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