Gaussian 09 GINC-KIMIK2033 CBGUSER 000242754 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32026.inp" -scrdir="/scratch/" chk=000242754.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 000242754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 7 9 9 4 5 6 11 7 12 13 14 15 16 17 18 8 19 20 21 10 22 23 24 1.4141 1.3854 1.2033 1.5076 1.5356 1.5356 1.1193 1.334 1.0948 1.0942 1.0961 1.0953 1.0942 1.0953 1.0961 1.4887 1.0995 1.0995 1.1025 1.4913 1.1017 1.1014 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 4 4 4 5 5 6 3 3 7 3 3 3 13 13 14 3 3 3 16 16 17 1 1 4 7 7 7 19 19 20 1 1 2 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 5 6 11 6 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 4 8 8 19 20 21 20 21 21 2 10 10 22 23 24 23 24 24 125.2606 109.5788 109.5787 110.3952 111.0602 108.1033 108.1034 123.8096 114.503 121.6874 111.3177 111.5802 111.1587 107.4816 107.9541 107.1439 111.3174 111.1585 111.5799 107.9544 107.4821 107.1439 124.828 105.409 129.763 111.2711 111.2711 111.4913 108.1591 107.2223 107.2224 124.0719 107.1413 128.7868 112.622 110.5799 110.5792 107.806 107.807 107.2389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 12 12 1 1 1 4 4 4 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 7 7 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 4 8 2 10 7 12 7 12 7 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 8 1 8 19 20 21 19 20 21 22 23 24 22 23 24 -0.0032 179.9981 -0.0066 179.9942 118.9633 -61.0382 -118.9431 61.0554 0.0101 -179.9914 -178.2661 61.6597 -57.8779 60.5303 -59.5438 -179.0815 -57.9072 -177.9814 62.481 178.2698 57.8815 -61.6558 -60.5266 179.0852 59.5478 57.9109 -62.4773 177.9853 -179.9977 0.0007 0.0039 -179.9977 -119.6617 119.6447 -0.0086 60.3397 -60.3539 179.9928 -0.0011 -120.687 120.6856 179.9998 59.3139 -59.3135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3741 LenP2D= 12893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.94D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00295 0.00393 0.00806 0.00883 0.01411 0.01617 0.01835 0.01880 0.02318 0.02965 0.04135 0.04915 0.05458 0.05464 0.05546 0.05549 0.05630 0.07233 0.07299 0.07453 0.07650 0.14500 0.15566 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16019 0.16096 0.16206 0.16388 0.16516 0.17689 0.19359 0.22361 0.24716 0.25715 0.26257 0.28897 0.29229 0.31574 0.31758 0.33133 0.33415 0.33516 0.33529 0.33552 0.33716 0.33756 0.34068 0.34113 0.34154 0.34211 0.34276 0.34325 0.34924 0.35185 0.35855 0.42731 0.58186 0.67960 0.90496 RFO step: Lambda=-7.54944650D-07. 1 2 3 0.00227011 0.00000381 0.00000000 0.00000270 0.00000047 0.00000047 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 A39 A40 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 2.73600 2.65728 2.36294 2.87048 2.93527 2.93543 2.09261 2.56950 2.06794 2.09051 2.09057 2.08770 2.09060 2.08778 2.09066 2.86589 2.08755 2.08767 2.08139 2.86459 2.07663 2.08636 2.08629 2.19677 1.92256 1.92282 1.91706 1.92844 1.88595 1.88629 2.15963 2.03493 2.08863 1.93236 1.92994 1.94161 1.88433 1.89183 1.88188 1.93257 1.94203 1.92977 1.89167 1.88404 1.88185 2.18074 1.88461 2.21784 1.94699 1.94788 1.91139 1.87987 1.88825 1.88747 2.18411 1.91385 2.18522 1.94655 1.90652 1.90600 1.91607 1.91622 1.87088 0.01117 -3.13139 0.00194 3.13921 2.09551 -1.04751 -2.05583 1.08434 0.02013 -3.12289 3.13438 1.04667 -1.04398 1.00585 -1.08185 3.11067 -1.05451 3.14097 1.05031 -3.13564 1.04251 -1.04827 -1.00726 -3.11230 1.08011 1.05289 -1.05215 3.14026 3.14080 0.00035 0.00068 -3.13977 -2.10101 2.07828 -0.01116 1.03959 -1.06430 3.12944 0.00430 -2.11687 2.12530 3.14157 1.02040 -1.02062 0.00011 0.00009 0.00004 0.00009 0.00000 0.00003 -0.00002 0.00012 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00003 0.00002 0.00004 0.00002 0.00007 0.00002 0.00001 0.00003 0.00015 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00008 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00009 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00008 -0.00003 -0.00005 0.00002 -0.00005 0.00008 0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.00009 0.00010 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00010 -0.00008 -0.00009 0.00009 0.00012 0.00011 -0.00020 -0.00009 -0.00007 -0.00017 -0.00023 -0.00022 0.00014 -0.00027 -0.00007 -0.00013 -0.00017 -0.00017 -0.00012 -0.00016 -0.00017 -0.00001 -0.00010 -0.00012 -0.00009 -0.00012 -0.00011 -0.00006 -0.00006 -0.00047 0.00001 0.00013 0.00026 -0.00019 -0.00010 -0.00012 -0.00020 0.00040 -0.00020 -0.00002 -0.00015 -0.00013 0.00010 0.00013 0.00009 0.00005 -0.00014 -0.00014 0.00009 0.00007 0.00008 0.00024 -0.00028 0.00004 -0.00008 -0.00002 0.00006 0.00010 -0.00003 -0.00003 -0.00035 0.00020 0.00015 -0.00018 -0.00009 0.00001 0.00016 0.00012 -0.00001 -0.00048 -0.00075 -0.00146 0.00175 -0.00062 -0.00082 -0.00076 -0.00097 -0.00067 -0.00087 0.00011 0.00010 0.00017 0.00006 0.00005 0.00013 0.00037 0.00036 0.00043 0.00000 -0.00006 0.00002 -0.00003 -0.00009 0.00000 -0.00033 -0.00039 -0.00030 -0.00036 -0.00005 -0.00015 0.00016 0.00100 0.00094 0.00094 0.00073 0.00067 0.00067 -0.00167 -0.00170 -0.00163 0.00155 0.00152 0.00159 0.00077 -0.00094 0.00036 0.00013 0.00029 0.00038 -0.00017 0.00029 0.00009 0.00014 0.00022 0.00021 0.00014 0.00021 0.00021 -0.00004 0.00012 0.00019 0.00008 0.00025 0.00018 0.00006 0.00008 0.00078 0.00010 -0.00008 -0.00029 0.00009 0.00005 0.00012 0.00009 -0.00019 0.00010 -0.00001 0.00017 0.00017 -0.00008 -0.00017 -0.00009 -0.00013 0.00021 0.00010 -0.00009 -0.00004 -0.00007 -0.00065 0.00029 0.00037 0.00018 0.00009 -0.00012 -0.00019 0.00005 -0.00002 0.00060 0.00021 -0.00080 0.00042 -0.00004 0.00015 -0.00031 -0.00024 0.00000 0.00219 0.00248 -0.00128 0.00091 0.00307 0.00330 0.00320 0.00343 0.00312 0.00335 0.00000 -0.00001 -0.00012 -0.00003 -0.00003 -0.00014 -0.00026 -0.00026 -0.00037 -0.00014 -0.00009 -0.00021 0.00000 0.00005 -0.00007 0.00018 0.00024 0.00011 0.00016 -0.00018 -0.00008 -0.00042 -0.00340 -0.00335 -0.00330 -0.00311 -0.00305 -0.00301 -0.00051 -0.00037 -0.00044 0.00169 0.00182 0.00176 0.00058 -0.00102 0.00030 -0.00004 0.00007 0.00015 -0.00003 0.00002 0.00002 0.00001 0.00004 0.00004 0.00002 0.00004 0.00004 -0.00005 0.00002 0.00007 -0.00001 0.00013 0.00007 0.00000 0.00002 0.00031 0.00011 0.00005 -0.00002 -0.00010 -0.00004 0.00000 -0.00011 0.00021 -0.00010 -0.00003 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00007 0.00008 -0.00004 0.00000 0.00003 0.00001 -0.00041 0.00001 0.00040 0.00009 0.00007 -0.00005 -0.00009 0.00002 -0.00005 0.00025 0.00041 -0.00065 0.00024 -0.00013 0.00015 -0.00014 -0.00012 -0.00001 0.00171 0.00173 -0.00275 0.00266 0.00246 0.00248 0.00244 0.00246 0.00246 0.00248 0.00010 0.00009 0.00006 0.00003 0.00002 -0.00002 0.00011 0.00010 0.00006 -0.00014 -0.00015 -0.00019 -0.00004 -0.00004 -0.00008 -0.00015 -0.00015 -0.00019 -0.00020 -0.00023 -0.00023 -0.00025 -0.00241 -0.00241 -0.00236 -0.00239 -0.00239 -0.00234 -0.00218 -0.00207 -0.00207 0.00323 0.00334 0.00335 2.73657 2.65625 2.36324 2.87044 2.93534 2.93558 2.09258 2.56952 2.06795 2.09052 2.09061 2.08774 2.09062 2.08782 2.09070 2.86584 2.08757 2.08774 2.08138 2.86472 2.07670 2.08636 2.08631 2.19708 1.92267 1.92288 1.91704 1.92833 1.88591 1.88629 2.15952 2.03513 2.08853 1.93232 1.92997 1.94165 1.88434 1.89179 1.88187 1.93249 1.94211 1.92973 1.89167 1.88407 1.88186 2.18033 1.88461 2.21824 1.94708 1.94795 1.91133 1.87979 1.88827 1.88743 2.18436 1.91426 2.18457 1.94679 1.90639 1.90615 1.91593 1.91610 1.87087 0.01287 -3.12966 -0.00081 -3.14131 2.09796 -1.04503 -2.05339 1.08680 0.02258 -3.12041 3.13449 1.04677 -1.04393 1.00588 -1.08184 3.11066 -1.05439 3.14107 1.05038 -3.13578 1.04236 -1.04845 -1.00730 -3.11234 1.08003 1.05275 -1.05230 3.14007 3.14060 0.00013 0.00045 -3.14002 -2.10342 2.07587 -0.01352 1.03721 -1.06668 3.12711 0.00212 -2.11894 2.12323 -3.13838 1.02374 -1.01727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000045 0.007349 0.002270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.910396e-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 R22 R23 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 7 9 9 4 5 6 11 7 12 13 14 15 16 17 18 8 19 20 21 10 22 23 24 1.4478 1.4062 1.2504 1.519 1.5533 1.5534 1.1074 1.3597 1.0943 1.1062 1.1063 1.1048 1.1063 1.1048 1.1063 1.5166 1.1047 1.1047 1.1014 1.5159 1.0989 1.1041 1.104 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 4 4 4 5 5 6 3 3 7 3 3 3 13 13 14 3 3 3 16 16 17 1 1 4 7 7 7 19 19 20 1 1 2 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 5 6 11 6 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 4 8 8 19 20 21 20 21 21 2 10 10 22 23 24 23 24 24 125.8655 110.1546 110.1697 109.8396 110.4912 108.0571 108.0764 123.7377 116.5928 119.6695 110.7159 110.5776 111.2461 107.9642 108.3941 107.8237 110.728 111.2703 110.5675 108.3846 107.9476 107.8219 124.9473 107.98 127.0726 111.5541 111.6052 109.5143 107.7089 108.1888 108.1442 125.1402 109.6555 125.2038 111.5289 109.2356 109.2056 109.7828 109.7912 107.1937 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 7 7 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 12 12 1 1 1 4 4 4 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 7 7 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 4 8 2 10 7 12 7 12 7 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 8 1 8 19 20 21 19 20 21 22 23 24 22 23 0.6397 -179.4153 0.1112 -180.1363 120.0637 -60.0181 -117.7903 62.1279 1.1532 -178.9286 179.5868 59.97 -59.8157 57.6311 -61.9857 178.2285 -60.4189 179.9644 60.1786 -179.6587 59.7314 -60.0613 -57.7118 -178.3217 61.8855 60.3264 -60.2836 179.9237 179.9548 0.0203 0.039 -179.8955 -120.3792 119.0768 -0.6395 59.5643 -60.9796 179.304 0.2462 -121.2879 121.7704 -180.0014 58.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 0 0 128.08440000000002 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288037 0.000000 3.835128 4.228951 0.000000 2.436009 2.803271 1.507574 0.000000 4.735552 4.782884 1.535645 2.486479 0.000000 4.735469 4.782919 1.535647 2.486479 2.532046 0.000000 1.414150 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85932 0.95100 0.86755 1.06764 1.18064 1.20706 0.24663 0.33954 0.43604 1.13244 0.85924 0.97350 0.83171 1.26995 1.10501 1.04329 0.36576 0.26996 0.35289 1.17430 0.81412 0.72410 0.58961 0.86241 0.89748 0.86757 0.07339 0.10588 0.05481 1.17433 0.81407 0.74373 0.50296 0.90015 0.92002 0.81236 -0.01415 0.15486 0.22328 1.17425 0.81430 0.72854 0.67712 0.91718 0.89218 0.90606 0.21742 0.17074 0.20306 1.17425 0.81430 0.72853 0.67713 0.90985 0.92634 0.87923 0.20427 0.24047 0.14650 1.17447 0.81402 0.77267 0.29884 0.74043 0.93002 0.86014 -0.04265 -0.04019 0.16423 1.17415 0.81429 0.72543 0.71272 0.94939 0.88390 0.92066 0.26480 0.17223 0.20561 1.17458 0.81404 0.81203 0.19799 0.91945 0.80566 0.74883 0.04288 0.09024 0.13762 1.17414 0.81433 0.72752 0.71099 0.86958 0.94861 0.94028 0.14492 0.22658 0.22266 0.51514 0.27412 0.50556 0.19536 0.51583 0.26643 0.51395 0.27081 0.51485 0.25961 0.51582 0.26642 0.51485 0.25962 0.51396 0.27079 0.51027 0.25241 0.51027 0.25241 0.50676 0.24024 0.50595 0.23338 0.50430 0.25001 0.50430 0.25001 -0.2563 1.7458 0.7952 1.9355 -52.6694 -63.6712 -62.2949 -1.0317 0.3850 -1.0958 6.8758 -4.1261 -2.7497 -1.0317 0.3850 -1.0958 -52.7616 17.4042 13.4978 -1.0052 1.3510 0.9891 -9.3650 5.7747 9.3744 4.7650 -1785.8372 -473.5908 -303.7732 44.2411 -42.2515 12.4408 -54.9259 -56.8033 -51.2149 -407.7107 -371.1632 -133.8223 -21.4660 -37.7273 7.1237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359011 0.000000 3.898651 4.342903 0.000000 2.490064 2.906304 1.518993 0.000000 4.826461 4.899916 1.553278 2.519109 0.000000 4.814104 4.925490 1.553360 2.519408 2.552424 0.000000 1.447828 2.977964 2.539764 1.359721 3.598508 3.582850 0.000000 2.398282 4.428586 3.118037 2.575850 4.216761 4.185796 1.516566 0.000000 1.406170 1.250416 4.569592 3.050690 5.311814 5.316973 2.541479 3.764767 0.000000 2.389388 2.459036 6.035956 4.523749 6.781103 6.781060 3.795514 4.718291 1.515877 0.000000 4.099313 5.062717 1.107359 2.162253 2.169152 2.169477 2.651584 2.635284 5.045730 6.415060 0.000000 2.740920 2.185627 2.234511 1.094306 2.851290 2.867715 2.125889 3.549235 2.755520 4.268677 3.125291 0.000000 5.830559 5.973701 2.202751 3.485094 1.106249 2.787074 4.521818 4.920354 6.384725 7.857694 2.517487 3.871732 0.000000 5.053406 4.590558 2.201013 2.776055 1.106281 2.820259 4.018471 4.933014 5.244714 6.723589 3.095922 2.663324 1.789567 0.000000 4.693139 4.964386 2.208358 2.784361 1.104764 3.522713 3.565967 4.060095 5.238310 6.614961 2.523096 3.187856 1.793206 1.786771 0.000000 5.820167 5.995137 2.203016 3.485467 2.787947 1.106300 4.509144 4.893219 6.389144 7.857686 2.517458 3.884343 2.564768 3.157543 3.802636 0.000000 4.670820 5.006544 2.208768 2.784439 3.522943 1.104804 3.538628 4.005138 5.246421 6.614026 2.524535 3.212170 3.802471 3.840476 4.383978 1.793173 0.000000 5.042317 4.619790 2.200994 2.777017 2.819324 1.106331 4.004883 4.906453 5.251264 6.724776 3.096122 2.682226 3.155050 2.635657 3.839967 1.789462 1.786823 0.000000 3.161787 5.046508 3.132358 2.936376 4.443891 3.865693 2.179739 1.104684 4.469248 5.447373 2.481975 3.950808 4.980966 5.217717 4.507504 4.469544 3.474324 4.719018 0.000000 3.153483 5.033949 3.150470 2.945331 3.923403 4.437685 2.180423 1.104746 4.457029 5.431968 2.489287 3.957717 4.525428 4.774647 3.554961 4.979435 4.475364 5.219517 1.784162 0.000000 2.355962 4.668640 4.185433 3.437970 5.247323 5.209739 2.151526 1.101424 3.749742 4.363261 3.735307 4.276382 5.990090 5.909855 4.998391 5.956500 4.930743 5.876305 1.786914 1.786460 0.000000 2.411122 3.338762 6.298317 4.843666 7.137324 7.124326 3.847761 4.427250 2.174415 1.098906 6.493540 4.825571 8.179354 7.239320 6.899835 8.167832 6.876083 7.227331 5.159470 5.146092 3.838100 0.000000 3.131893 2.789056 6.586573 5.086430 7.115749 7.432614 4.466489 5.427419 2.149321 1.104057 7.019908 4.727844 8.215698 6.973064 6.840391 8.493013 7.395623 7.307622 6.265693 5.990255 5.092366 1.802166 0.000000 3.134720 2.788634 6.586418 5.084929 7.422048 7.115436 4.470091 5.436942 2.148906 1.104016 7.028842 4.720301 8.484089 7.286906 7.386052 8.215983 6.847207 6.965181 6.019034 6.260494 5.100654 1.802225 1.777193 0.000000 2.1869844 0.6596624 0.5744932 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3729 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.745774050172 -462.738749428264 0.007024621907 -462.955997536951 -0.217248108686 -462.909689159561 0.046308377390 -463.039917341007 -0.130228181447 -463.073985664792 -0.034068323784 -463.074460455443 -0.000474790652 -463.074531361153 -0.000070905710 -463.074534856398 -0.000003495245 -463.074595825262 -0.000060968863 -463.074595728464 0.000000096798 -463.074595985306 -0.000000256843 -463.074596007266 -0.000000021960 -463.074596023457 -0.000000016191 -463.074596024569 -0.000000001112 -463.074596024604 -0.000000000035 -463.074596024623 -0.000000000019 -463.074596025 17 4.613709542430e+02 -2.158571282120e+03 6.950783352279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00845323e-01 6.86868337e-01 3.12850004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008864020 0.008200836 0.003031718 0.025306551 -0.062538756 -0.026951500 0.001366371 0.010021205 0.004770757 0.019685881 -0.017362843 -0.006315102 0.000976923 -0.001381167 0.003566132 0.001569038 0.001838918 -0.003033102 -0.015196281 0.010210426 0.003339733 0.009544168 0.014424173 0.007657728 -0.026890253 0.048122501 0.020080932 -0.020903137 0.001961288 -0.001045151 -0.001880663 -0.005603753 -0.002762926 -0.001896396 0.002430252 0.000938335 0.007971533 0.001124916 0.000962215 -0.001658894 -0.005466114 -0.004094929 -0.002942667 0.000534408 0.005862975 0.007934785 0.000904211 0.001446047 -0.002040372 0.005034762 -0.003734670 -0.001851854 -0.006544703 -0.001873315 0.003628230 0.002892826 -0.000398181 0.003255318 0.001333283 0.003029335 -0.000245988 -0.003381628 -0.001595568 0.003592932 -0.001174560 -0.000225553 -0.000329413 -0.003289335 -0.000273396 -0.000131791 -0.002291147 -0.002382514 0.062538756 0.012566303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.083662463558 -463.083712208894 -0.000049745336 -463.083704822785 0.000007386109 -463.083713066022 -0.000008243237 -463.083713298920 -0.000000232898 -463.083713319428 -0.000000020508 -463.083713321336 -0.000000001908 -463.083713321348 -0.000000000012 -463.083713321358 -0.000000000010 -463.083713321 9 4.607597461350e+02 -2.139654381604e+03 6.860102924206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.811616 -18.760589 -10.033353 -9.962109 -9.907240 -9.907224 -9.896910 -9.890005 -9.880877 -9.880717 -1.006968 -0.936968 -0.742862 -0.706491 -0.672669 -0.623343 -0.609687 -0.575041 -0.510904 -0.464046 -0.437830 -0.419417 -0.412162 -0.388167 -0.384548 -0.382112 -0.366149 -0.354919 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5.313498 57.405931 57.401768 57.408785 57.385907 57.389176 57.396815 57.384554 57.397234 105.849707 105.844256 4.607597461350D+02 PT636.500S 2018-01-16T17:37:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.287732 -0.203761 -0.163671 -0.231617 -0.700848 -0.700874 0.328032 -0.823172 0.256677 -0.779598 0.210738 0.299080 0.217744 0.215238 0.225532 0.217752 0.225530 0.215257 0.237316 0.237323 0.252999 0.260668 0.245693 0.245693 0.00000 -9.90722 -9.89691 -9.89001 -9.88088 -9.88072 -1.00697 -0.93697 -0.74286 -0.70649 -0.67267 -0.62334 -0.60969 -0.57504 -0.51090 -0.46405 -0.43783 -0.41942 -0.41216 -0.38817 -0.38455 -0.38211 -0.36615 -0.35492 -0.34922 -0.34329 -0.33284 -0.33221 -0.32429 -0.29692 -0.28893 -0.28545 -0.28325 -0.22248 -0.19960 -0.05423 0.00297 0.06013 0.08423 0.10614 0.10917 0.11771 0.12257 0.13614 0.13756 0.14472 0.15136 0.16575 0.17061 0.17358 0.17834 0.18295 0.18837 0.19520 0.20563 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85931 0.95204 0.88055 1.05391 1.16902 1.20478 0.25968 0.34548 0.44101 1.13253 0.85917 0.97637 0.85715 1.27170 1.07333 1.03286 0.38915 0.27820 0.36689 1.17433 0.81412 0.72400 0.59950 0.85291 0.89930 0.86338 0.07383 0.10515 0.06074 1.17438 0.81409 0.74703 0.51203 0.89232 0.91398 0.80119 -0.00989 0.15194 0.22787 1.17428 0.81433 0.72701 0.68826 0.90915 0.88509 0.90042 0.21122 0.17096 0.20466 1.17429 0.81433 0.72710 0.68754 0.90102 0.92115 0.87224 0.19853 0.24115 0.14748 1.17454 0.81407 0.77078 0.33951 0.71855 0.91870 0.85180 -0.03803 -0.03712 0.17150 1.17418 0.81431 0.72444 0.72418 0.94626 0.87465 0.91646 0.25912 0.17376 0.20591 1.17470 0.81406 0.81308 0.23404 0.89936 0.78835 0.73005 0.04878 0.08245 0.14810 1.17418 0.81434 0.72837 0.71440 0.85311 0.95056 0.94008 0.13895 0.22264 0.21974 0.51957 0.26441 0.50587 0.19447 0.51100 0.27687 0.50998 0.27658 0.51107 0.26647 0.51098 0.27677 0.51110 0.26682 0.50995 0.27634 0.50805 0.25475 0.50799 0.25453 0.50713 0.24325 0.50682 0.23933 0.50301 0.24941 0.50306 0.24959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.298148 -0.237360 -0.167266 -0.224953 -0.685380 -0.684836 0.315702 -0.813258 0.267029 -0.756364 0.216015 0.299662 0.212121 0.213445 0.222462 0.212248 0.222082 0.213712 0.237205 0.237483 0.249621 0.253842 0.247580 0.247355 0.00000 -2.55050135e-02 7.48569327e-01 3.32859598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0648 1.9027 0.8460 2.0833 -52.1197 -64.0632 -62.5184 -1.0220 0.5114 -1.0151 7.4474 -4.4961 -2.9513 -1.0220 0.5114 -1.0151 -51.9107 18.5124 13.4305 0.9882 1.2079 0.6432 -8.3779 5.7465 9.5957 5.0032 -1848.7297 -491.9319 -305.6446 38.9612 -45.8727 3.6021 -56.1843 -62.4634 -52.1090 -425.3525 -385.0763 -137.0258 -21.7725 -40.7191 5.1088 0 -463.0837133 3.971E-9 8.906E-5 5.536969,-3.3427191,-2.1942499,-0.7598397,0.3802041,-0.7547327 C01 [X(C8H14O2)] -0.025505 0.7485693 0.3328596 @ -0.000020973 0.000012508 -0.000146765 -0.000012114 0.000036478 -0.000220882 0.000143059 -0.000001734 0.000032844 -0.000065515 -0.000025164 -0.000061059 -0.000045347 0.000054024 -0.000060944 -0.000044861 0.000015574 0.000029883 -0.000027062 0.000229852 0.000107267 0.000011114 -0.000062355 -0.000045957 -0.000010218 -0.000253971 0.000503010 0.000020735 0.000062855 -0.000184861 -0.000026925 -0.000022965 0.000005333 0.000046925 -0.000033805 0.000010558 0.000047045 -0.000006011 0.000010293 -0.000001713 -0.000049872 -0.000010622 -0.000012037 -0.000008416 0.000045162 0.000051093 0.000006949 -0.000001837 -0.000006548 0.000038982 -0.000031910 -0.000003163 -0.000029477 -0.000032894 0.000037459 0.000009218 0.000016219 0.000004001 0.000000212 0.000046633 -0.000016781 0.000010161 -0.000009748 -0.000026638 0.000013534 -0.000004249 0.000017108 -0.000009172 0.000021874 -0.000058644 0.000012595 -0.000017349 128.08440000000002 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242754 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24950.inp" -scrdir="/scratch/" chk=000242754-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 000242754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000471 0.000095 0.082956 0.025982 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.284460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.8006406030 128 296 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359011 0.000000 3.898651 4.342902 0.000000 2.490063 2.906304 1.518993 0.000000 4.826461 4.899916 1.553278 2.519109 0.000000 4.814104 4.925489 1.553361 2.519408 2.552425 0.000000 1.447829 2.977964 2.539764 1.359721 3.598507 3.582849 0.000000 2.398283 4.428586 3.118037 2.575849 4.216760 4.185795 1.516566 0.000000 1.406170 1.250417 4.569592 3.050690 5.311814 5.316973 2.541480 3.764767 0.000000 2.389387 2.459036 6.035955 4.523748 6.781103 6.781060 3.795514 4.718291 1.515877 0.000000 4.099313 5.062716 1.107359 2.162253 2.169152 2.169477 2.651583 2.635283 5.045730 6.415059 0.000000 2.740919 2.185627 2.234511 1.094306 2.851290 2.867715 2.125889 3.549234 2.755520 4.268676 3.125291 0.000000 5.830559 5.973701 2.202752 3.485095 1.106249 2.787076 4.521818 4.920354 6.384726 7.857694 2.517487 3.871732 0.000000 5.053406 4.590558 2.201012 2.776056 1.106280 2.820259 4.018471 4.933014 5.244714 6.723589 3.095922 2.663325 1.789567 0.000000 4.693139 4.964385 2.208358 2.784362 1.104764 3.522713 3.565966 4.060095 5.238310 6.614961 2.523097 3.187856 1.793206 1.786770 0.000000 5.820168 5.995137 2.203017 3.485468 2.787948 1.106301 4.509144 4.893219 6.389145 7.857686 2.517459 3.884344 2.564769 3.157542 3.802636 0.000000 4.670820 5.006544 2.208768 2.784439 3.522943 1.104803 3.538628 4.005137 5.246420 6.614026 2.524535 3.212170 3.802471 3.840476 4.383978 1.793174 0.000000 5.042316 4.619790 2.200994 2.777017 2.819324 1.106331 4.004883 4.906452 5.251264 6.724776 3.096122 2.682226 3.155050 2.635657 3.839967 1.789462 1.786823 0.000000 3.161787 5.046508 3.132358 2.936375 4.443891 3.865693 2.179738 1.104683 4.469248 5.447372 2.481975 3.950808 4.980967 5.217716 4.507504 4.469544 3.474324 4.719018 0.000000 3.153483 5.033949 3.150470 2.945330 3.923403 4.437685 2.180423 1.104745 4.457029 5.431968 2.489286 3.957717 4.525428 4.774647 3.554961 4.979435 4.475363 5.219517 1.784161 0.000000 2.355962 4.668640 4.185432 3.437969 5.247323 5.209739 2.151526 1.101424 3.749742 4.363261 3.735307 4.276382 5.990090 5.909855 4.998391 5.956501 4.930742 5.876305 1.786914 1.786459 0.000000 2.411121 3.338762 6.298317 4.843666 7.137323 7.124325 3.847761 4.427251 2.174415 1.098906 6.493539 4.825571 8.179354 7.239320 6.899835 8.167832 6.876082 7.227331 5.159469 5.146091 3.838100 0.000000 3.131892 2.789056 6.586572 5.086429 7.115748 7.432613 4.466489 5.427419 2.149321 1.104057 7.019907 4.727844 8.215698 6.973064 6.840390 8.493013 7.395622 7.307622 6.265693 5.990255 5.092365 1.802166 0.000000 3.134720 2.788635 6.586418 5.084929 7.422048 7.115436 4.470092 5.436942 2.148906 1.104017 7.028842 4.720302 8.484089 7.286907 7.386052 8.215984 6.847207 6.965182 6.019034 6.260494 5.100654 1.802225 1.777193 0.000000 C8H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:5,6,8,10,4,3,7,9,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s1s2;s9;s3;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1869843 0.6596624 0.5744933 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= 3916 NPrTT= 19558 LenC2= 3729 LenP2D= 12802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.756785091338 -462.857445255906 -0.100660164567 -462.892321692755 -0.034876436849 -462.539967741598 0.352353951157 -463.061096760495 -0.521129018897 -463.080238794328 -0.019142033834 -463.083504801780 -0.003266007452 -463.083676622845 -0.000171821065 -463.083694369493 -0.000017746648 -463.083716360657 -0.000021991163 -463.083716242847 0.000000117809 -463.083716455524 -0.000000212676 -463.083716477621 -0.000000022097 -463.083716490699 -0.000000013078 -463.083716491221 -0.000000000523 -463.083716491258 -0.000000000037 -463.083716491262 -0.000000000004 -463.083716491 17 4.607597519545e+02 -2.139654461357e+03 6.860103523082e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165229. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.50D+02 7.52D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 4.85D+01 1.81D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.51D-01 5.75D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.83D-05 6.92D-04. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 2.03D-09 8.31D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 2.97D-13 7.60D-08. 1 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 1.32D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.610 3.227 93.185 -0.043 -0.109 70.181 182.542 15.540 177.509 -0.116 -0.473 104.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676.400S 2018-01-16T17:40:51.000+01:00 -18.81160 -18.76060 -10.03336 -9.96210 -9.90724 -9.90722 -9.89691 -9.89001 -9.88088 -9.88072 -1.00697 -0.93697 -0.74286 -0.70649 -0.67267 -0.62334 -0.60968 -0.57504 -0.51090 -0.46404 -0.43783 -0.41942 -0.41216 -0.38817 -0.38455 -0.38211 -0.36615 -0.35492 -0.34922 -0.34328 -0.33284 -0.33221 -0.32428 -0.29692 -0.28893 -0.28544 -0.28325 -0.22248 -0.19960 -0.05424 0.00297 0.06014 0.08424 0.10615 0.10917 0.11771 0.12259 0.13614 0.13756 0.14472 0.15136 0.16573 0.17061 0.17358 0.17834 0.18294 0.18837 0.19520 0.20564 0.21920 0.22437 0.24118 0.24705 0.25514 0.25947 0.26341 0.27472 0.28183 0.30047 0.30724 0.32871 0.33885 0.34388 0.35565 0.36433 0.37136 0.40066 0.40965 0.42964 0.44106 0.46465 0.48761 0.49464 0.50097 0.53777 0.56633 0.58198 0.64046 0.66808 0.70890 0.71797 0.74764 0.79919 0.83244 0.86252 0.87820 0.88646 0.93027 0.95276 0.97947 1.03350 1.04920 1.05548 1.07316 1.07558 1.08731 1.11014 1.12744 1.13506 1.14897 1.18680 1.23507 1.25205 1.27125 1.37699 1.40349 1.65614 1.66844 22.36263 22.38690 22.54888 22.60558 22.62648 22.62759 22.67652 22.72062 41.50250 41.51853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.298204 -0.237289 -0.167317 -0.225271 -0.685416 -0.684809 0.316089 -0.813245 0.266899 -0.756362 0.216031 0.299785 0.212133 0.213466 0.222461 0.212245 0.222076 0.213714 0.237190 0.237473 0.249588 0.253829 0.247579 0.247355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.298204 -0.237289 0.048714 0.074514 -0.037356 -0.036774 0.316089 -0.088994 0.266899 -0.007599 0.00000 4.57359771e-03 8.19736218e-01 -1.97380687e-03 1.26609651e+02 3.22665640e+00 9.31854622e+01 -4.34379696e-02 -1.08706561e-01 7.01812212e+01 -109.0860 -81.1311 -12.3253 -6.2614 -0.0008 -0.0007 -0.0007 8.3802 27.1292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -109.0615 -81.0616 26.9609 45.1935 74.2977 121.1747 173.3640 210.5048 216.5355 245.2657 274.3218 349.0608 388.9411 432.1369 438.3603 494.9735 503.9707 572.2620 645.2950 751.3515 838.9782 887.9065 900.4982 916.2426 953.0369 955.3522 1000.2972 1006.6131 1036.6423 1044.5178 1094.3226 1107.3154 1163.1251 1176.4960 1198.4253 1299.2542 1304.5335 1355.6538 1372.8762 1381.6361 1392.2391 1398.0114 1453.4817 1457.2894 1464.7074 1467.1362 1467.5833 1473.8026 1478.1712 1486.2104 1637.4815 1663.5858 2971.4381 2974.3455 2990.6586 2999.4457 3006.8973 3065.7608 3071.6063 3073.4562 3076.3290 3081.5918 3093.7988 3111.3533 3141.4325 3160.7295 1.0242 1.0363 3.4308 3.5446 3.0410 3.6750 4.0520 1.1072 2.2223 1.2069 2.8429 3.7360 2.5527 2.7811 3.7874 2.4671 3.2287 3.4837 4.9019 3.9924 2.5501 3.8662 1.3241 1.1784 1.4792 2.0921 1.7819 1.8204 1.4296 1.5915 2.0085 2.5534 2.9866 2.0945 2.5047 1.4167 1.3260 1.5411 1.1950 1.2190 1.2118 1.2743 1.0614 1.0461 1.0441 1.0544 1.0520 1.0451 1.0476 1.0561 10.2263 8.3150 1.0347 1.0350 1.0408 1.0804 1.0364 1.1003 1.0987 1.0994 1.1004 1.0995 1.0972 1.0980 1.1010 1.0907 0.0072 0.0040 0.0015 0.0043 0.0099 0.0318 0.0718 0.0289 0.0614 0.0428 0.1260 0.2682 0.2275 0.3060 0.4288 0.3561 0.4832 0.6722 1.2026 1.3279 1.0576 1.7958 0.6326 0.5828 0.7916 1.1250 1.0505 1.0868 0.9052 1.0231 1.4171 1.8446 2.3806 1.7081 2.1195 1.4090 1.3295 1.6687 1.3271 1.3710 1.3839 1.4674 1.3211 1.3089 1.3197 1.3372 1.3349 1.3374 1.3486 1.3744 16.1555 13.5583 5.3826 5.3949 5.4847 5.7269 5.5212 6.0931 6.1074 6.1189 6.1360 6.1516 6.1877 6.2623 6.4014 6.4202 0.0527 1.0393 1.8705 1.1939 1.6091 1.1429 1.1968 0.3364 2.6231 0.1361 2.8564 4.4943 0.2664 3.8441 0.2657 4.0384 3.6435 1.2656 6.5475 8.8458 1.6103 17.4552 28.8717 5.6501 1.5867 39.1507 64.2781 12.3671 3.5889 7.4186 87.2047 5.9398 376.5058 9.8254 84.5710 11.4662 1.4341 17.0572 15.4560 45.7029 5.6429 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