Gaussian 09 GINC-KIMIK2063 CBGUSER 000087874 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29296.inp" -scrdir="/scratch/" chk=000087874.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 6 22 11 23 4 5 12 13 6 7 8 14 15 9 10 16 17 18 19 11 20 11 21 1.3625 0.9696 1.361 0.9727 1.493 1.5344 1.099 1.0966 1.395 1.3949 1.5204 1.0966 1.097 1.395 1.3948 1.0869 1.0947 1.0947 1.0944 1.3949 1.0872 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 11 4 4 4 5 5 12 3 3 6 3 3 3 8 8 14 1 1 4 4 4 10 5 5 5 17 17 18 6 6 11 7 7 11 2 2 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 22 23 5 12 13 12 13 13 6 7 7 8 14 15 14 15 15 4 9 9 10 16 16 17 18 19 18 19 19 11 20 20 11 21 21 9 10 10 110.9258 108.9123 112.2048 108.8323 111.5908 108.7434 111.0395 104.051 120.727 119.2674 120.0057 111.9105 110.1767 109.9934 109.0187 108.9346 106.6558 120.7478 119.2557 119.9965 119.9974 120.8083 119.1941 110.9726 110.9388 110.2959 108.3304 108.0957 108.1042 119.9932 119.653 120.3538 120.0025 119.6634 120.3341 120.0164 119.9788 120.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 23 23 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 3 3 3 14 14 14 15 15 15 1 1 4 4 4 4 16 16 6 6 20 20 7 7 21 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 9 9 10 6 7 6 7 6 7 8 14 15 8 14 15 8 14 15 1 9 1 9 10 16 10 16 17 18 19 17 18 19 17 18 19 11 20 11 20 11 21 11 21 2 10 2 10 2 9 2 9 -18.6452 161.2897 0.0289 179.9842 89.9938 -89.9972 -149.614 30.395 -35.3561 144.6528 178.6079 -59.9249 57.3747 58.1642 179.6314 -63.069 -55.7406 65.7266 -176.9738 -0.0532 -179.9877 179.9377 0.0033 179.9814 0.142 -0.0097 -179.8491 -60.1913 60.2926 -179.955 177.6766 -61.8396 57.9129 61.6517 -177.8645 -58.112 -179.9328 0.0328 0.0026 179.9682 0.0102 -179.9506 179.8522 -0.1086 179.9531 -0.0022 -0.0122 -179.9675 -179.9595 -0.0042 0.001 179.9563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3878 LenP2D= 13687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.42D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00387 0.00477 0.00518 0.01625 0.02131 0.02153 0.02157 0.02157 0.02161 0.02164 0.02190 0.02221 0.02700 0.03549 0.04188 0.04859 0.05507 0.05558 0.05590 0.08399 0.09659 0.12096 0.13126 0.15363 0.15999 0.16000 0.16004 0.16010 0.16021 0.16088 0.17179 0.21169 0.21593 0.22051 0.22687 0.24366 0.24899 0.25044 0.25411 0.29370 0.30645 0.33562 0.33924 0.34065 0.34074 0.34193 0.34284 0.34305 0.34500 0.35100 0.35204 0.35361 0.42240 0.42867 0.45362 0.46554 0.47048 0.48288 0.49624 0.52801 0.52972 0.54056 RFO step: Lambda=-4.61865467D-08. 1 2 0.00101701 0.00000051 0.00000043 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.66413 1.86929 2.65876 1.86930 2.87522 2.94246 2.09054 2.10481 2.68970 2.67849 2.91590 2.09560 2.09145 2.66650 2.66279 2.07265 2.09057 2.09177 2.08820 2.66855 2.07147 2.67207 2.06557 1.92849 1.93367 1.98044 1.90615 1.94375 1.89225 1.90092 1.83396 2.11700 2.12418 2.04168 1.96478 1.92082 1.89238 1.91697 1.91903 1.84596 2.13471 2.02005 2.12843 2.13732 2.06935 2.07651 1.93816 1.94391 1.94155 1.87709 1.88015 1.88003 2.07889 2.07296 2.13134 2.07349 2.12705 2.08264 2.13608 2.04056 2.10655 0.03692 -3.10427 0.00083 -3.13866 1.34943 -1.76366 -2.82068 0.34942 -0.80298 2.36712 -3.12132 -0.97660 1.03481 1.04101 -3.09746 -1.08605 -0.94561 1.19911 -3.07267 0.02906 -3.11296 -3.13975 0.00142 3.10986 -0.03230 -0.00440 3.13663 -1.03384 1.05778 -3.12775 3.10247 -1.08909 1.00855 1.07804 -3.11352 -1.01587 -3.13946 0.00400 0.00253 -3.13720 0.00332 3.14064 -3.13770 -0.00039 3.14008 -0.00370 -0.00344 3.13596 3.14038 0.00086 0.00295 -3.13657 0.00009 -0.00001 0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00015 0.00004 0.00011 0.00002 -0.00006 0.00003 -0.00001 0.00002 0.00003 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00002 -0.00009 -0.00012 -0.00014 0.00007 0.00001 0.00005 -0.00001 0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00018 0.00003 0.00007 0.00003 0.00002 0.00003 -0.00009 0.00006 0.00004 -0.00006 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00007 0.00001 0.00006 -0.00005 0.00006 -0.00002 0.00001 -0.00007 0.00007 0.00025 0.00003 -0.00034 -0.00019 0.00106 0.00126 0.00108 0.00129 0.00115 0.00136 0.00009 0.00007 0.00002 0.00006 0.00003 -0.00002 0.00001 -0.00002 -0.00006 0.00003 0.00026 -0.00016 0.00006 -0.00023 -0.00023 -0.00003 -0.00003 0.00007 0.00007 0.00008 0.00024 0.00024 0.00025 0.00015 0.00015 0.00016 0.00019 0.00009 -0.00003 -0.00012 -0.00003 0.00006 -0.00003 0.00005 0.00011 -0.00004 0.00021 0.00006 -0.00007 0.00007 -0.00016 -0.00002 0.00009 -0.00002 0.00008 -0.00001 -0.00004 -0.00002 0.00003 -0.00005 -0.00015 0.00008 0.00000 -0.00004 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00006 0.00002 -0.00006 0.00008 0.00011 0.00005 -0.00011 -0.00007 0.00007 -0.00009 0.00001 0.00004 -0.00002 -0.00012 0.00006 -0.00002 0.00006 -0.00006 0.00001 0.00005 -0.00006 0.00002 0.00003 0.00007 -0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 0.00009 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00046 0.00067 -0.00013 -0.00043 0.00017 0.00035 0.00024 0.00043 0.00027 0.00046 0.00004 0.00014 0.00013 -0.00005 0.00005 0.00004 0.00006 0.00016 0.00015 0.00014 -0.00008 -0.00004 -0.00026 0.00000 -0.00012 0.00018 0.00006 0.00038 0.00040 0.00037 0.00033 0.00035 0.00031 0.00023 0.00026 0.00022 -0.00009 -0.00006 0.00012 0.00014 0.00005 -0.00011 0.00016 0.00000 -0.00019 0.00012 -0.00022 0.00009 0.00010 -0.00020 0.00025 -0.00004 0.00024 0.00002 0.00019 0.00001 -0.00009 0.00001 0.00002 -0.00002 -0.00012 0.00005 -0.00006 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00008 -0.00003 0.00001 -0.00001 -0.00016 -0.00010 -0.00020 0.00014 0.00012 0.00010 -0.00011 -0.00005 0.00010 -0.00007 -0.00004 0.00005 -0.00019 -0.00009 0.00014 0.00001 0.00008 -0.00003 -0.00008 0.00011 -0.00001 -0.00003 0.00005 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00011 -0.00004 0.00015 -0.00001 0.00008 -0.00007 0.00001 -0.00007 0.00006 0.00071 0.00070 -0.00047 -0.00062 0.00122 0.00161 0.00133 0.00172 0.00143 0.00182 0.00014 0.00021 0.00015 0.00001 0.00008 0.00002 0.00007 0.00014 0.00009 0.00017 0.00018 -0.00020 -0.00019 -0.00023 -0.00034 0.00014 0.00003 0.00045 0.00048 0.00045 0.00056 0.00059 0.00056 0.00038 0.00041 0.00038 0.00010 0.00003 0.00009 0.00002 0.00002 -0.00005 0.00013 0.00006 -0.00008 0.00008 -0.00001 0.00014 0.00002 -0.00013 0.00009 -0.00006 2.66437 1.86931 2.65895 1.86931 2.87513 2.94247 2.09056 2.10478 2.68958 2.67854 2.91584 2.09556 2.09146 2.66653 2.66274 2.07265 2.09058 2.09175 2.08820 2.66847 2.07144 2.67208 2.06556 1.92834 1.93356 1.98024 1.90629 1.94387 1.89235 1.90080 1.83391 2.11710 2.12411 2.04163 1.96483 1.92063 1.89229 1.91710 1.91904 1.84605 2.13468 2.01997 2.12854 2.13731 2.06932 2.07656 1.93820 1.94393 1.94154 1.87708 1.88013 1.88001 2.07879 2.07291 2.13149 2.07348 2.12713 2.08256 2.13609 2.04049 2.10661 0.03763 -3.10356 0.00036 -3.13928 1.35065 -1.76204 -2.81936 0.35113 -0.80155 2.36894 -3.12118 -0.97639 1.03496 1.04101 -3.09738 -1.08603 -0.94554 1.19925 -3.07258 0.02923 -3.11278 -3.13995 0.00123 3.10962 -0.03264 -0.00426 3.13665 -1.03339 1.05826 -3.12731 3.10303 -1.08851 1.00911 1.07842 -3.11311 -1.01549 -3.13936 0.00403 0.00262 -3.13717 0.00334 3.14059 -3.13758 -0.00033 3.14000 -0.00362 -0.00345 3.13611 3.14041 0.00074 0.00304 -3.13663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.003649 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.950994e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 6 22 11 23 4 5 12 13 6 7 8 14 15 9 10 16 17 18 19 11 20 11 21 1.4098 0.9892 1.407 0.9892 1.5215 1.5571 1.1063 1.1138 1.4233 1.4174 1.543 1.1089 1.1067 1.411 1.4091 1.0968 1.1063 1.1069 1.105 1.4121 1.0962 1.414 1.0931 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 11 4 4 4 5 5 12 3 3 6 3 3 3 8 8 14 1 1 4 4 4 10 5 5 5 17 17 18 6 6 11 7 7 11 2 2 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 22 23 5 12 13 12 13 13 6 7 7 8 14 15 14 15 15 4 9 9 10 16 16 17 18 19 18 19 19 11 20 20 11 21 21 9 10 10 110.4945 110.7911 113.4706 109.2141 111.3687 108.4179 108.9145 105.0782 121.2952 121.7063 116.9796 112.5735 110.0551 108.4254 109.834 109.9523 105.7659 122.3098 115.7402 121.95 122.4596 118.565 118.9753 111.0482 111.378 111.2428 107.5494 107.7245 107.7179 119.1118 118.7716 122.1165 118.8022 121.8711 119.3262 122.3883 116.9154 120.6963 -DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 23 23 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 3 3 3 14 14 14 15 15 15 1 1 4 4 4 4 16 16 6 6 20 20 7 7 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 9 9 10 6 7 6 7 6 7 8 14 15 8 14 15 8 14 15 1 9 1 9 10 16 10 16 17 18 19 17 18 19 17 18 19 11 20 11 20 11 21 11 21 2 10 2 10 2 9 2 2.1155 -177.8615 0.0474 -179.8317 77.3166 -101.0501 -161.6132 20.0201 -46.0072 135.626 -178.8383 -55.9551 59.2903 59.6452 -177.4715 -62.2262 -54.1793 68.7039 -176.0507 1.6649 -178.3595 -179.8943 0.0813 178.1817 -1.8506 -0.2522 179.7154 -59.2347 60.6066 -179.2071 177.7582 -62.4005 57.7858 61.7673 -178.3914 -58.2051 -179.8778 0.229 0.1451 -179.7481 0.1903 179.9454 -179.7772 -0.0221 179.9134 -0.212 -0.1972 179.6775 179.9307 0.0495 0.1693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766013 0.000000 2.856605 5.643652 0.000000 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13220 0.85954 0.94343 0.87882 1.04244 1.13998 1.31273 0.21834 0.35850 0.52036 1.13223 0.85949 0.94699 0.88158 1.05653 1.12557 1.30390 0.28366 0.31155 0.51132 1.17420 0.81417 0.71973 0.67990 0.88221 0.93120 0.88926 0.07304 0.31390 0.13829 1.17423 0.81396 0.74560 0.35245 0.90281 0.91404 0.83195 -0.11398 -0.20534 0.21214 1.17428 0.81425 0.72814 0.58458 0.86646 0.92544 0.87767 0.04745 0.22621 0.12282 1.17435 0.81387 0.77169 0.29806 0.92449 0.82111 0.82780 -0.00681 0.06328 0.18120 1.17436 0.81402 0.75321 0.52513 0.92412 0.93373 0.77153 0.09981 0.12931 0.24827 1.17421 0.81435 0.72656 0.66979 0.87769 0.92369 0.92369 0.12862 0.22424 0.22286 1.17420 0.81409 0.73824 0.53808 0.91353 0.91984 0.85171 0.20322 0.12420 0.28947 1.17427 0.81413 0.74461 0.52493 0.92139 0.92231 0.81681 0.08704 0.14685 0.24659 1.17439 0.81402 0.77820 0.26140 0.77804 0.97430 0.81391 -0.00659 -0.10999 0.17800 0.51671 0.24777 0.51898 0.27196 0.52089 0.27477 0.51750 0.25183 0.52043 0.23667 0.51500 0.26870 0.51571 0.27541 0.51526 0.25904 0.51449 0.24685 0.51569 0.23498 0.49146 0.14421 0.49368 0.15240 2.0475 -0.4107 -0.3496 2.1173 -60.4552 -64.9916 -68.7160 5.5203 1.4125 2.3277 4.2657 -0.2707 -3.9951 5.5203 1.4125 2.3277 -31.9499 16.3650 0.8298 -11.3174 -37.5159 -4.8334 -5.3509 -2.0189 0.0916 -4.4736 -2209.0257 -532.2173 -155.4014 105.0652 17.0771 -22.9259 7.7113 1.1935 -3.8042 -405.2319 -391.4073 -117.0418 16.5609 7.7975 1.5918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859063 0.000000 2.969405 5.778279 0.000000 2.481619 4.257253 1.521501 0.000000 3.436714 6.535062 1.557080 2.574216 0.000000 1.409798 3.741135 2.567225 1.423327 3.325128 0.000000 3.738602 3.694365 2.567259 1.417397 3.533637 2.421852 0.000000 4.578610 8.047632 2.578761 3.942859 1.543026 4.711824 4.874590 0.000000 2.388819 2.470247 3.872926 2.478408 4.594463 1.411048 2.813829 6.050363 0.000000 4.228333 2.404171 3.873776 2.477579 4.749040 2.820511 1.409088 6.178737 2.456043 0.000000 3.689739 1.406954 4.372562 2.851387 5.172917 2.433932 2.429978 6.669082 1.412134 1.413999 0.000000 4.015358 6.227236 1.106269 2.155613 2.176418 3.445582 2.664169 2.804436 4.622022 4.065547 4.856811 0.000000 2.785921 6.290030 1.113815 2.188725 2.188482 2.813158 3.385128 2.772259 4.182729 4.593505 4.899678 1.762239 0.000000 2.861864 6.381041 2.199662 2.806008 1.108942 3.062322 3.933705 2.184454 4.276794 4.946329 5.074568 3.098589 2.584723 0.000000 4.099659 6.379863 2.176869 2.805007 1.106750 3.692369 3.363484 2.184334 4.761023 4.506060 5.088897 2.503692 3.092539 1.766803 0.000000 4.638146 4.566813 2.761647 2.167641 3.668370 3.417018 1.096800 4.806110 3.910617 2.164687 3.421528 2.417961 3.663418 4.325709 3.349286 0.000000 5.338119 8.415334 2.838368 4.264515 2.197945 5.273270 4.968214 1.106284 6.588744 6.342825 7.034949 2.612581 3.108562 3.110190 2.550539 4.660804 0.000000 4.450066 8.418962 2.854483 4.265751 2.202589 4.850089 5.375451 1.106918 6.246549 6.667681 7.026795 3.189071 2.593147 2.559228 3.112931 5.412451 1.785388 0.000000 5.220105 8.676356 3.542129 4.765594 2.199451 5.428695 5.655555 1.105025 6.706444 6.892400 7.339502 3.812491 3.799435 2.526717 2.530082 5.592675 1.785857 1.786293 0.000000 2.569580 2.760788 4.730551 3.456686 5.342175 2.163706 3.909591 6.751751 1.096175 3.461019 2.200370 5.570514 4.887878 4.842942 5.587247 5.006371 7.395060 6.846951 7.347903 0.000000 5.320707 2.603774 4.758663 3.472475 5.604336 3.913437 2.192440 6.987074 3.439052 1.093055 2.169828 4.768746 5.530218 5.889227 5.224624 2.517753 7.037668 7.550885 7.678598 4.358743 0.000000 0.989188 5.676748 2.466294 2.532322 2.842717 1.985582 3.930976 3.768901 3.231054 4.703390 4.413371 3.526058 2.071536 2.335535 3.700819 4.661029 4.550058 3.518460 4.452984 3.542290 5.785730 0.000000 4.820911 0.989191 6.229349 4.726958 6.932362 3.927690 4.412608 8.443104 2.528701 3.244692 1.986466 6.802709 6.632002 6.634061 6.868055 5.369852 8.911827 8.733902 9.042024 2.398502 3.575170 5.728280 0.000000 2.4364514 0.5787994 0.4932728 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= 131 131 131 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3870 LenP2D= 13576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.20D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.687456792463 -499.769870345639 -0.082413553176 -499.932826264963 -0.162955919324 -499.937373591645 -0.004547326682 -499.942762884333 -0.005389292688 -499.943243245984 -0.000480361651 -499.943250500194 -0.000007254210 -499.943253176736 -0.000002676542 -499.943246351926 0.000006824810 -499.943246525398 -0.000000173472 -499.943246503827 0.000000021570 -499.943246602629 -0.000000098802 -499.943246605842 -0.000000003213 -499.943246605917 -0.000000000075 -499.943246605941 -0.000000000024 -499.943246605948 -0.000000000007 -499.943246606 16 4.982446485721e+02 -2.362759851345e+03 7.664183439787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05542598e-01 -1.61586128e-01 -1.37541204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004560861 -0.034325707 -0.001586764 -0.027529483 0.015496120 -0.003950281 0.003913573 0.006562304 0.003067594 0.014917961 0.010900792 0.008434358 0.003741452 -0.001424961 0.001424822 -0.013845730 0.016061269 -0.003544812 -0.008890168 -0.000248295 -0.002599968 0.004465203 -0.000260027 -0.002810430 -0.000439169 -0.013793804 -0.000008156 -0.006620450 0.020560809 -0.000265919 0.019660900 -0.002483520 0.004475065 0.002378423 0.004556918 0.001745065 0.005032133 -0.008139303 0.003111139 -0.003257134 -0.005240901 -0.006291051 -0.004805558 0.004014023 -0.002411983 0.004024947 0.003961586 0.001805749 0.002511498 0.005052192 0.004524972 0.003819055 -0.005474545 0.003984545 0.005868157 0.000674784 -0.004772897 -0.001694995 -0.007335370 -0.001232816 -0.005415202 0.002984112 -0.000619702 0.016847557 -0.000003793 0.000435788 -0.010122111 -0.012094683 -0.002914318 0.034325707 0.008892618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.954692358324 -499.954704777650 -0.000012419326 -499.954704682388 0.000000095261 -499.954704827572 -0.000000145184 -499.954704831220 -0.000000003648 -499.954704832209 -0.000000000989 -499.954704832276 -0.000000000067 -499.954704832275 0.000000000001 -499.954704832 8 4.974477162961e+02 -2.340909888496e+03 7.560340538608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.791492 -18.789345 -9.966634 -9.966343 -9.910260 -9.909484 -9.906554 -9.903005 -9.902316 -9.895862 -9.890062 -0.969403 -0.966310 -0.775552 -0.726151 -0.678437 -0.672894 -0.617405 -0.562017 -0.554421 -0.532549 -0.508455 -0.447242 -0.440823 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2.962385 2.614355 2.709730 2.599043 2.925140 2.590893 2.574552 2.868057 2.708893 2.717809 2.641448 2.701826 2.742951 2.867990 5.037213 5.117879 57.408489 57.410825 57.408049 57.407127 57.403354 57.379481 57.387144 57.396834 57.383616 105.846181 105.844740 4.974477162961D+02 PT846.700S 2017-06-16T11:14:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.406342 -0.412835 -0.615893 0.372133 -0.367301 0.130956 -0.373493 -0.685706 -0.566561 -0.398928 0.344334 0.235525 0.209064 0.204343 0.230674 0.242905 0.216301 0.208882 0.225707 0.238661 0.249331 0.364321 0.353923 0.00000 -9.90948 -9.90655 -9.90300 -9.90232 -9.89586 -9.89006 -0.96940 -0.96631 -0.77555 -0.72615 -0.67844 -0.67289 -0.61740 -0.56202 -0.55442 -0.53255 -0.50845 -0.44724 -0.44082 -0.42555 -0.40548 -0.38472 -0.37819 -0.36406 -0.35378 -0.34721 -0.33536 -0.32597 -0.31181 -0.30699 -0.30073 -0.29646 -0.28983 -0.26341 -0.20665 -0.18492 -0.03160 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85945 0.94751 0.90051 1.03955 1.11665 1.29915 0.24465 0.37048 0.51661 1.13231 0.85944 0.94860 0.89949 1.03360 1.12229 1.29767 0.29779 0.33180 0.51438 1.17427 0.81419 0.71867 0.69557 0.86511 0.92397 0.88063 0.07437 0.30011 0.13916 1.17430 0.81403 0.74386 0.38468 0.89059 0.89289 0.82789 -0.10620 -0.22022 0.20543 1.17432 0.81428 0.72585 0.60338 0.85361 0.92292 0.86867 0.04702 0.22190 0.12352 1.17446 0.81388 0.77002 0.36868 0.90312 0.80166 0.82026 -0.00421 0.03149 0.19425 1.17441 0.81405 0.75282 0.54732 0.91525 0.92124 0.77005 0.08817 0.14096 0.25430 1.17426 0.81438 0.72497 0.68371 0.86784 0.91648 0.91721 0.13222 0.22407 0.22572 1.17424 0.81413 0.73801 0.55013 0.89850 0.91731 0.84664 0.17349 0.12595 0.28343 1.17431 0.81416 0.74572 0.53677 0.91509 0.91169 0.81204 0.09899 0.13363 0.24353 1.17448 0.81405 0.77598 0.31851 0.75558 0.95930 0.80747 -0.00923 -0.09853 0.18291 0.51326 0.25415 0.51222 0.29796 0.51480 0.27924 0.51310 0.26348 0.51624 0.25111 0.51051 0.27536 0.51076 0.28384 0.51057 0.26449 0.50866 0.24876 0.51134 0.23919 0.48380 0.15652 0.48508 0.16119 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 O O C C C C C C C C C H H H H H H H H H H H H -0.426856 -0.437372 -0.586048 0.392748 -0.355494 0.126394 -0.378558 -0.680868 -0.521834 -0.385941 0.319481 0.232594 0.189820 0.205958 0.223421 0.232640 0.214124 0.205395 0.224939 0.242578 0.249466 0.359681 0.353732 0.00000 7.89631704e-01 -1.51970746e-01 4.96340748e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0070 -0.3863 0.1262 2.0478 -59.8227 -64.9683 -68.8292 5.5850 2.8026 1.4182 4.7173 -0.4282 -4.2891 5.5850 2.8026 1.4182 -29.0681 13.4803 2.3419 -12.2610 -38.3144 -6.8069 -5.3121 -2.9964 5.3550 -7.5333 -2283.5112 -528.6632 -165.9243 122.5501 34.7948 -10.4970 -15.3394 6.1282 -24.0506 -420.3676 -407.8325 -116.9132 14.3397 13.5224 5.7929 0 -499.9547048 8.488E-9 3.409E-5 3.5072272,-0.3183633,-3.1888639,4.1523048,2.0836472,1.0543895 C01 [X(C9H12O2)] 0.7896317 -0.1519707 0.0496341 @ 0.000047831 -0.000091126 -0.000011091 -0.000075361 0.000004209 -0.000005418 -0.000039746 0.000005705 0.000012716 0.000021963 -0.000109390 -0.000014414 0.000022197 -0.000008625 -0.000018893 -0.000011920 0.000164792 0.000021055 -0.000029271 0.000039164 -0.000007707 -0.000019933 0.000005072 0.000002499 -0.000060645 -0.000006388 -0.000011368 0.000027225 -0.000000094 0.000000019 0.000097262 -0.000033660 0.000026371 0.000006246 0.000000187 0.000009362 0.000007539 0.000009788 -0.000014770 -0.000003721 0.000010595 0.000008531 -0.000003718 0.000006174 0.000007015 -0.000002238 -0.000009203 0.000005976 0.000002511 0.000001991 0.000001312 0.000001233 0.000008264 -0.000009328 -0.000000079 0.000009753 -0.000000909 0.000018057 -0.000000323 0.000000164 -0.000009096 -0.000010239 0.000004593 -0.000005024 0.000007010 -0.000001021 0.000008687 -0.000003655 -0.000004695 140.0951 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000087874 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18196.inp" -scrdir="/scratch/" chk=000087874-Freq.chk nprocshared=4 mem=3GB #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 000087874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000043 0.022465 0.008929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.4733905897 134 312 134 41 41 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 23 23 23 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 0 140.0951 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859064 0.000000 2.969406 5.778279 0.000000 2.481620 4.257253 1.521501 0.000000 3.436714 6.535062 1.557080 2.574216 0.000000 1.409798 3.741135 2.567226 1.423327 3.325128 0.000000 3.738603 3.694365 2.567259 1.417398 3.533638 2.421853 0.000000 4.578610 8.047633 2.578761 3.942859 1.543026 4.711824 4.874590 0.000000 2.388819 2.470247 3.872926 2.478408 4.594463 1.411048 2.813829 6.050363 0.000000 4.228333 2.404172 3.873775 2.477579 4.749040 2.820511 1.409087 6.178737 2.456043 0.000000 3.689739 1.406955 4.372561 2.851386 5.172916 2.433932 2.429977 6.669081 1.412133 1.413999 0.000000 4.015359 6.227236 1.106269 2.155613 2.176418 3.445583 2.664169 2.804436 4.622023 4.065546 4.856811 0.000000 2.785922 6.290031 1.113816 2.188725 2.188482 2.813158 3.385128 2.772259 4.182729 4.593505 4.899677 1.762239 0.000000 2.861864 6.381041 2.199662 2.806007 1.108941 3.062322 3.933705 2.184454 4.276794 4.946328 5.074568 3.098589 2.584723 0.000000 4.099660 6.379864 2.176869 2.805007 1.106750 3.692370 3.363485 2.184334 4.761023 4.506060 5.088897 2.503691 3.092539 1.766803 0.000000 4.638146 4.566813 2.761647 2.167641 3.668370 3.417018 1.096800 4.806110 3.910617 2.164687 3.421527 2.417961 3.663418 4.325708 3.349286 0.000000 5.338120 8.415335 2.838368 4.264516 2.197946 5.273271 4.968214 1.106284 6.588745 6.342825 7.034949 2.612581 3.108563 3.110190 2.550539 4.660804 0.000000 4.450067 8.418963 2.854483 4.265751 2.202589 4.850090 5.375452 1.106917 6.246549 6.667681 7.026795 3.189071 2.593148 2.559228 3.112931 5.412451 1.785388 0.000000 5.220106 8.676356 3.542129 4.765593 2.199451 5.428696 5.655555 1.105025 6.706443 6.892400 7.339501 3.812491 3.799435 2.526716 2.530082 5.592674 1.785857 1.786293 0.000000 2.569580 2.760788 4.730551 3.456686 5.342175 2.163706 3.909591 6.751752 1.096175 3.461019 2.200371 5.570514 4.887878 4.842942 5.587247 5.006371 7.395061 6.846951 7.347903 0.000000 5.320707 2.603774 4.758663 3.472475 5.604337 3.913437 2.192439 6.987075 3.439051 1.093055 2.169828 4.768746 5.530219 5.889227 5.224625 2.517753 7.037668 7.550886 7.678598 4.358743 0.000000 0.989188 5.676749 2.466293 2.532322 2.842716 1.985583 3.930977 3.768900 3.231055 4.703390 4.413371 3.526058 2.071535 2.335535 3.700819 4.661029 4.550058 3.518460 4.452984 3.542290 5.785730 0.000000 4.820911 0.989192 6.229349 4.726958 6.932362 3.927690 4.412608 8.443104 2.528700 3.244692 1.986467 6.802709 6.632002 6.634062 6.868055 5.369853 8.911827 8.733902 9.042024 2.398502 3.575170 5.728280 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:8,5,3,7,10,9,4,11,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s6;s7;s2s9s10;s3;s3;s5;s5;s7;s8;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4364511 0.5787994 0.4932727 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= 4095 NPrTT= 20770 LenC2= 3870 LenP2D= 13576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.20D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.717647647991 -499.788157570543 -0.070509922552 -499.942083182379 -0.153925611836 -499.948645095158 -0.006561912779 -499.954019927860 -0.005374832702 -499.954644573065 -0.000624645206 -499.954659663257 -0.000015090191 -499.954662972138 -0.000003308881 -499.954697290211 -0.000034318073 -499.954697450771 -0.000000160560 -499.954697437996 0.000000012775 -499.954697518082 -0.000000080086 -499.954697520691 -0.000000002609 -499.954697520745 -0.000000000054 -499.954697520776 -0.000000000031 -499.954697520784 -0.000000000008 -499.954697521 16 4.974476778548e+02 -2.340909673706e+03 7.560339077411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.49D+02 8.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.31D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.71D-01 6.93D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.09D-04 1.10D-03. 38 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 9.00D-09 9.19D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 8.96D-13 8.73D-08. 2 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 6.02D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.767 1.686 105.246 -8.467 2.674 61.079 245.305 11.341 218.231 -25.687 6.142 95.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.400S 2017-06-16T11:17:25.000+02:00 -18.79149 -18.78935 -9.96664 -9.96635 -9.91026 -9.90949 -9.90656 -9.90301 -9.90231 -9.89587 -9.89006 -0.96940 -0.96631 -0.77556 -0.72615 -0.67844 -0.67290 -0.61740 -0.56202 -0.55442 -0.53255 -0.50846 -0.44724 -0.44082 -0.42555 -0.40548 -0.38473 -0.37819 -0.36406 -0.35379 -0.34721 -0.33536 -0.32597 -0.31182 -0.30699 -0.30073 -0.29646 -0.28983 -0.26341 -0.20665 -0.18492 -0.03160 -0.01844 0.02428 0.03601 0.08506 0.09184 0.10418 0.11303 0.12213 0.13107 0.14594 0.15104 0.16329 0.16969 0.17247 0.18174 0.18635 0.19201 0.20260 0.21638 0.23754 0.24804 0.25231 0.26730 0.27123 0.29364 0.30574 0.31209 0.32193 0.33044 0.34532 0.35364 0.36520 0.37163 0.37815 0.39212 0.39332 0.39990 0.42367 0.42586 0.43004 0.43280 0.46154 0.47026 0.51029 0.52471 0.53727 0.56380 0.59380 0.61930 0.63927 0.67561 0.69887 0.69923 0.70784 0.73472 0.75278 0.79224 0.85503 0.87942 0.90891 0.93164 0.93707 0.95962 0.99478 0.99801 1.01666 1.04465 1.05581 1.06360 1.07436 1.10816 1.11366 1.12940 1.17606 1.18452 1.25953 1.28767 1.39618 1.43021 1.69744 1.74527 22.29132 22.51281 22.54617 22.58534 22.62972 22.65163 22.67826 22.69031 22.78228 41.50994 41.53444 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 O O C C C C C C C C C H H H H H H H H H H H H -0.426824 -0.437362 -0.586017 0.392738 -0.355423 0.126236 -0.378472 -0.680954 -0.521867 -0.385903 0.319477 0.232586 0.189817 0.205951 0.223405 0.232644 0.214141 0.205409 0.224957 0.242590 0.249463 0.359677 0.353730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.067146 -0.083632 -0.163614 0.392738 0.073934 0.126236 -0.145828 -0.036447 -0.279277 -0.136441 0.319477 0.00000 7.89977607e-01 1.43716022e-01 -6.56371282e-02 1.44766770e+02 1.68568571e+00 1.05245861e+02 -8.46742644e+00 2.67419761e+00 6.10793069e+01 -16.2487 -0.0012 -0.0008 -0.0008 4.9046 6.6338 55.4634 72.2832 91.7908 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 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 55.2839 72.2757 91.7080 188.3789 222.2172 230.0217 277.5822 307.1925 313.3689 322.4291 348.6886 380.2833 451.5509 477.2236 517.4512 549.9656 613.5556 709.5151 724.2463 737.4417 773.1041 812.9752 837.5590 859.0005 886.9128 942.0681 945.6802 1042.1972 1051.0970 1092.5393 1111.3482 1128.1762 1144.5967 1173.4465 1214.9351 1223.3036 1264.3556 1276.3275 1291.7799 1316.2706 1337.8965 1390.7124 1400.6737 1446.6931 1474.0001 1477.8496 1481.1645 1496.2261 1499.8222 1601.7736 1639.4856 2927.5239 2972.7105 2976.8643 3017.2451 3037.8936 3069.1453 3076.1876 3126.6763 3143.3260 3178.1424 3582.4324 3583.6437 3.6921 3.7710 1.6967 4.1560 3.8951 1.2179 3.3814 2.4253 1.2373 4.2844 1.1117 3.9661 2.9454 3.6877 5.7096 5.1112 4.0306 3.1622 4.6449 1.1929 2.9044 1.5453 1.7414 1.2701 1.9673 1.3418 3.7410 1.7454 2.4627 2.1225 1.8317 1.4869 1.2717 1.5498 1.4577 1.6737 1.6461 1.3434 1.3669 1.9287 1.5046 1.2158 4.5565 2.9774 1.0586 1.0641 1.1145 1.1560 2.8773 6.6673 6.7354 1.0691 1.0362 1.0634 1.0899 1.0987 1.1006 1.0992 1.0899 1.0921 1.0950 1.0654 1.0660 0.0066 0.0116 0.0084 0.0869 0.1133 0.0380 0.1535 0.1348 0.0716 0.2624 0.0796 0.3379 0.3538 0.4948 0.9007 0.9108 0.8940 0.9379 1.4355 0.3822 1.0228 0.6018 0.7197 0.5522 0.9118 0.7016 1.9712 1.1170 1.6031 1.4927 1.3330 1.1150 0.9816 1.2573 1.2677 1.4757 1.5504 1.2893 1.3439 1.9688 1.5868 1.3854 5.2669 3.6715 1.3551 1.3693 1.4406 1.5247 3.8135 10.0787 10.6667 5.3983 5.3950 5.5523 5.8460 5.9741 6.1082 6.1286 6.2777 6.3573 6.5166 8.0558 8.0661 0.0546 0.0674 0.0357 1.5042 0.9893 0.0822 4.7245 7.7574 76.4635 12.8330 169.3077 18.6063 15.2256 13.9552 8.9794 0.5480 6.6909 4.5505 2.4083 3.7037 11.1457 16.7557 57.5369 2.2354 4.6023 0.0371 54.6947 6.1308 4.5566 14.2783 102.4799 197.1548 87.2044 13.1516 9.0884 42.7082 24.1106 1.6322 3.9570 4.6703 0.8417 12.2163 16.4020 10.4529 2.4697 13.8637 8.2694 37.5984 98.2532 59.7680 101.2072 41.7987 46.8229 18.7987 11.1288 10.6290 70.3839 43.1721 15.4772 5.4604 5.6339 30.6853 34.0922 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.11 -0.11 0.04 -0.10 0.09 0.02 0.14 -0.04 0.02 0.10 -0.06 -0.03 -0.06 0.02 -0.04 0.08 -0.07 0.08 0.06 -0.01 -0.02 -0.27 0.12 -0.04 0.01 -0.03 0.09 0.00 0.04 0.03 -0.03 0.03 0.03 0.20 -0.17 0.05 0.24 0.07 0.07 -0.05 0.05 -0.20 -0.06 -0.05 0.13 0.09 0.00 -0.13 -0.30 0.10 0.15 -0.29 0.18 -0.08 -0.40 0.17 -0.09 -0.01 -0.04 0.14 -0.03 0.09 -0.10 0.15 -0.13 -0.01 -0.12 0.09 0.06 -0.04 -0.08 0.07 0.03 0.21 0.01 -0.05 -0.06 -0.01 -0.04 -0.14 -0.13 -0.04 0.03 0.03 -0.03 -0.08 -0.03 -0.02 -0.16 -0.09 0.16 0.19 0.06 0.00 0.02 -0.01 0.01 -0.08 0.04 0.01 0.05 0.04 -0.05 -0.04 0.07 -0.04 -0.03 -0.30 -0.11 0.06 -0.12 -0.12 -0.05 -0.06 -0.02 -0.23 0.07 0.24 0.12 -0.11 0.27 0.32 -0.21 0.12 0.27 0.09 0.00 0.10 -0.03 0.02 -0.07 0.03 -0.06 -0.20 0.11 0.03 0.30 0.01 -0.02 0.03 0.01 0.00 0.04 0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.01 0.20 -0.02 0.01 -0.02 0.01 -0.02 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