Gaussian 09 GINC-KIMIK2024 CBGUSER 000246779 EM64L-G09RevD.01 29-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 134.1137 0 1 AuxInfo=1/0/N:11,9,10,6,7,4,5,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24NC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s3;s8;s10;s4;s5;s1;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5687.inp" -scrdir="/scratch/" chk=000246779.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 000246779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 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 R24 1 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 2 8 14 4 5 6 7 9 6 12 7 13 15 16 10 17 18 19 20 21 11 22 23 24 1.4248 1.4925 1.0235 1.4083 1.4148 1.4014 1.4059 1.4948 1.3956 1.0862 1.3911 1.0867 1.0892 1.0892 1.5047 1.1189 1.1139 1.0972 1.0993 1.0986 1.3306 1.0935 1.0813 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 4 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 1 10 10 17 3 3 3 19 19 20 8 8 11 10 10 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 14 14 4 5 5 7 9 9 6 12 12 7 13 13 4 15 15 5 16 16 10 17 18 17 18 18 19 20 21 20 21 21 11 22 22 23 24 24 117.6634 113.6518 111.7869 122.0856 118.3261 119.401 119.0301 121.0038 119.9658 119.8916 120.6562 119.4445 119.9521 120.2746 119.7681 120.9169 119.8966 119.1864 120.8057 119.6723 119.5219 109.5285 108.3067 112.0384 108.608 111.7031 106.5029 112.6303 111.0572 111.399 107.042 107.0333 107.3987 123.057 114.8105 122.113 123.0223 124.1774 112.7999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 2 2 2 14 14 14 1 1 5 5 1 1 4 4 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 12 12 2 2 13 13 1 1 17 17 18 18 8 8 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 10 10 10 10 2 2 2 2 8 8 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 4 5 4 5 10 17 18 10 17 18 6 12 6 12 7 13 7 13 4 15 4 15 5 16 5 16 19 20 21 19 20 21 3 15 3 15 3 16 3 16 11 22 11 22 11 22 23 24 23 24 29.0046 -156.0016 162.403 -22.6032 178.8218 -62.8866 54.2892 44.6092 162.9009 -79.9233 174.5222 -4.461 -0.4194 -179.4026 -174.5504 4.6167 0.5814 179.7484 -0.1518 179.7815 -179.9464 -0.0131 0.316 -179.7966 -179.8873 0.0002 -4.3417 115.7074 -124.6218 175.8656 -64.0852 55.5855 0.2086 -179.7251 179.2042 -0.7295 -0.5335 179.5788 -179.7048 0.4075 -144.0858 37.4939 97.81 -80.6103 -19.3584 162.2213 -178.1589 1.6035 0.1482 179.9106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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= 4278 NPrTT= 21591 LenC2= 3983 LenP2D= 13809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00489 0.00828 0.00836 0.00983 0.01543 0.01694 0.01918 0.01961 0.02044 0.02064 0.02088 0.02110 0.02126 0.02149 0.03015 0.03090 0.05093 0.06486 0.07166 0.07178 0.09712 0.12952 0.15105 0.15712 0.15909 0.15999 0.16000 0.16000 0.16000 0.16005 0.16087 0.16139 0.16146 0.20505 0.21975 0.22095 0.22872 0.23122 0.23958 0.25032 0.27818 0.31834 0.32019 0.32173 0.32438 0.33727 0.33825 0.33928 0.34122 0.34461 0.34908 0.34961 0.35226 0.35547 0.35901 0.37277 0.40534 0.41224 0.42519 0.44136 0.45299 0.45448 0.45761 0.50094 0.61660 RFO step: Lambda=-3.56565576D-08. 1 2 0.00082075 0.00000040 0.00000352 0.00000351 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.64938 2.77215 1.92750 2.69115 2.69830 2.67446 2.68696 2.87187 2.67077 2.06870 2.65654 2.07480 2.07399 2.07449 2.86276 2.09799 2.10418 2.08670 2.09267 2.09152 2.56237 2.07881 2.07059 2.07352 2.16313 2.05213 2.03466 2.13740 2.08717 2.05858 2.04458 2.12548 2.11313 2.10005 2.10366 2.07939 2.10820 2.08323 2.09173 2.13067 2.08041 2.07208 2.12421 2.08236 2.07660 1.93134 1.89066 1.95963 1.89558 1.91954 1.86463 1.94319 1.94808 1.94850 1.87522 1.87738 1.86744 2.17205 2.01495 2.09615 2.12248 2.12214 2.03855 0.05401 -3.09733 2.91139 -0.23995 -2.88887 -0.81269 1.24221 0.53434 2.61051 -1.61777 3.11965 -0.03546 -0.01235 3.11573 -3.12625 0.00882 0.00603 3.14110 0.00146 -3.13207 -3.13912 0.01054 -0.00795 3.13746 3.13263 -0.00514 -0.07295 2.02253 -2.17146 3.06970 -1.11800 0.97119 0.00879 -3.14083 -3.11948 0.01409 0.00423 -3.14117 -3.13081 0.00697 -2.15840 0.99243 2.05160 -1.08076 0.01671 -3.11565 -3.11875 0.01723 0.01320 -3.13400 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00001 0.00005 0.00002 0.00002 0.00002 0.00003 0.00006 0.00001 0.00003 0.00000 0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00005 0.00003 -0.00021 -0.00009 0.00000 0.00005 -0.00005 -0.00007 0.00001 0.00006 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00008 -0.00003 -0.00010 0.00001 0.00011 -0.00010 -0.00001 -0.00002 0.00006 0.00007 0.00002 0.00017 -0.00006 -0.00011 -0.00011 -0.00008 0.00018 0.00108 0.00107 0.00021 0.00020 -0.00016 -0.00026 -0.00009 0.00072 0.00061 0.00079 -0.00006 0.00004 -0.00006 0.00005 0.00008 0.00016 0.00007 0.00016 0.00008 0.00002 0.00008 0.00002 -0.00007 -0.00010 -0.00007 -0.00010 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00012 -0.00006 0.00000 0.00003 -0.00009 -0.00006 -0.00052 -0.00043 -0.00051 -0.00043 -0.00060 -0.00052 0.00008 0.00006 -0.00001 -0.00003 0.00000 -0.00010 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00011 0.00008 -0.00005 0.00012 -0.00006 -0.00006 -0.00003 -0.00003 0.00005 0.00003 0.00004 -0.00006 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00002 -0.00002 0.00006 -0.00003 -0.00003 -0.00005 -0.00001 0.00004 0.00003 0.00003 0.00007 -0.00006 -0.00001 -0.00018 -0.00005 0.00023 0.00005 -0.00037 0.00065 0.00023 0.00056 0.00052 0.00048 -0.00005 -0.00009 -0.00013 -0.00032 -0.00033 0.00010 0.00009 0.00035 0.00030 -0.00005 -0.00010 -0.00012 -0.00002 -0.00004 0.00005 0.00017 0.00008 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00007 -0.00002 -0.00011 0.00000 -0.00009 -0.00009 0.00000 -0.00004 0.00005 0.00011 0.00015 0.00016 0.00020 0.00017 0.00021 0.00019 0.00003 0.00015 -0.00002 -0.00008 -0.00009 0.00003 0.00004 0.00002 0.00003 0.00001 0.00005 -0.00003 0.00003 -0.00003 0.00004 0.00003 0.00002 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00005 -0.00003 0.00000 0.00016 -0.00010 -0.00012 0.00012 -0.00001 -0.00012 -0.00009 -0.00002 0.00011 0.00004 0.00005 -0.00009 0.00008 -0.00001 -0.00006 0.00006 0.00001 -0.00006 0.00003 0.00004 -0.00007 -0.00008 0.00005 -0.00002 -0.00011 0.00008 0.00009 -0.00013 -0.00007 -0.00003 0.00010 0.00010 0.00004 0.00024 -0.00012 -0.00012 -0.00029 -0.00013 0.00042 0.00114 0.00070 0.00087 0.00043 0.00041 0.00025 0.00038 0.00067 0.00052 0.00065 -0.00038 -0.00029 0.00005 0.00014 0.00043 0.00047 0.00002 0.00006 -0.00004 0.00000 0.00004 0.00007 0.00010 -0.00003 0.00002 -0.00010 0.00002 0.00001 0.00000 0.00010 0.00009 0.00008 -0.00003 -0.00007 -0.00012 -0.00016 -0.00009 0.00004 -0.00013 0.00000 -0.00041 -0.00028 -0.00035 -0.00022 -0.00043 -0.00031 0.00026 0.00008 0.00013 -0.00005 2.64930 2.77206 1.92753 2.69119 2.69831 2.67449 2.68697 2.87192 2.67074 2.06873 2.65651 2.07484 2.07401 2.07451 2.86276 2.09793 2.10416 2.08669 2.09265 2.09151 2.56242 2.07886 2.07056 2.07352 2.16329 2.05203 2.03454 2.13752 2.08716 2.05846 2.04449 2.12546 2.11324 2.10009 2.10371 2.07930 2.10828 2.08322 2.09167 2.13073 2.08042 2.07202 2.12424 2.08240 2.07653 1.93126 1.89071 1.95961 1.89547 1.91962 1.86472 1.94306 1.94801 1.94847 1.87532 1.87749 1.86748 2.17229 2.01483 2.09603 2.12219 2.12201 2.03897 0.05514 -3.09663 2.91226 -0.23952 -2.88846 -0.81244 1.24259 0.53501 2.61104 -1.61712 3.11927 -0.03575 -0.01230 3.11587 -3.12582 0.00929 0.00605 3.14116 0.00142 -3.13207 -3.13908 0.01061 -0.00785 3.13743 3.13265 -0.00524 -0.07293 2.02254 -2.17146 3.06980 -1.11791 0.97127 0.00875 -3.14090 -3.11960 0.01394 0.00414 -3.14114 -3.13094 0.00697 -2.15880 0.99215 2.05125 -1.08098 0.01628 -3.11595 -3.11849 0.01731 0.01333 -3.13405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.003579 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.814693e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 2 8 14 4 5 6 7 9 6 12 7 13 15 16 10 17 18 19 20 21 11 22 23 24 1.402 1.467 1.02 1.4241 1.4279 1.4153 1.4219 1.5197 1.4133 1.0947 1.4058 1.0979 1.0975 1.0978 1.5149 1.1102 1.1135 1.1042 1.1074 1.1068 1.3559 1.1001 1.0957 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 8 1 1 4 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 1 10 10 17 3 3 3 19 19 20 8 8 11 10 10 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 8 14 14 4 5 5 7 9 9 6 12 12 7 13 13 4 15 15 5 16 16 10 17 18 17 18 18 19 20 21 20 21 21 11 22 22 23 24 24 123.938 117.5783 116.5776 122.464 119.5858 117.9479 117.1458 121.7809 121.0733 120.324 120.5311 119.1405 120.7912 119.3603 119.8475 122.0784 119.1987 118.7213 121.7084 119.3107 118.9805 110.6576 108.3266 112.2784 108.609 109.9817 106.8355 111.3366 111.617 111.6409 107.4422 107.566 106.9962 124.4493 115.4483 120.1003 121.6089 121.5898 116.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 14 14 2 2 2 14 14 14 1 1 5 5 1 1 4 4 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 12 12 2 2 13 13 1 1 17 17 18 18 8 8 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 10 10 10 2 2 2 2 8 8 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 4 5 4 5 10 17 18 10 17 18 6 12 6 12 7 13 7 13 4 15 4 15 5 16 5 16 19 20 21 19 20 21 3 15 3 15 3 16 3 16 11 22 11 22 11 22 23 24 23 3.0943 -177.4642 166.8104 -13.7481 -165.5198 -46.5637 71.1733 30.6154 149.5715 -92.6915 178.7428 -2.0315 -0.7074 178.5183 -179.1209 0.5055 0.3456 179.9721 0.0836 -179.4544 -179.8581 0.6039 -0.4555 179.7633 179.4866 -0.2946 -4.1796 115.8824 -124.4156 175.881 -64.057 55.645 0.5036 -179.9562 -178.7328 0.8074 0.2422 -179.9759 -179.3824 0.3995 -123.6671 56.862 117.5479 -61.923 0.9575 -178.5133 -178.6913 0.9871 0.7564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,4,5,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24NC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s3;s8;s10;s4;s5;s1;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424777 0.000000 4.238797 2.817539 0.000000 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4.995167 0.000000 5.805208 4.403810 1.519727 3.872428 3.861567 2.564779 2.561619 6.758300 0.000000 2.452527 3.782372 6.620360 4.442428 4.874450 5.845974 6.173766 1.514907 8.129212 0.000000 3.559922 4.895040 7.730235 5.512768 5.966262 6.922389 7.280166 2.541159 9.237637 1.355948 0.000000 2.743531 2.193256 3.453132 1.094711 3.446370 2.168555 3.909664 2.668220 4.732878 4.138416 5.114032 0.000000 2.671321 2.186689 3.458528 3.441199 1.097939 3.905094 2.172102 4.137298 4.733121 4.906626 5.932756 4.360994 0.000000 1.019986 2.080872 4.830696 3.367300 2.613523 4.536515 4.010676 2.128669 6.326998 2.579984 3.527414 3.736633 2.407241 0.000000 4.639483 3.446424 2.173243 2.166274 3.904635 1.097507 3.420514 5.038010 2.771275 6.511192 7.539652 2.473833 5.002550 5.492614 0.000000 4.606672 3.450229 2.180618 3.913095 2.162579 3.420437 1.097773 5.951456 2.765208 7.032667 8.121768 5.007389 2.484123 4.704327 4.335018 0.000000 2.099695 2.744370 5.153288 2.765606 4.117625 4.119857 5.116323 1.110209 6.579596 2.144971 3.224151 2.206968 4.616172 2.960491 4.600286 6.135429 0.000000 2.151814 2.963045 5.479725 3.172062 4.258529 4.526207 5.332557 1.113483 6.925314 2.165094 2.663461 2.701183 4.647906 2.735529 5.056010 6.310103 1.785631 0.000000 6.301913 4.917809 2.179464 4.085084 4.647985 2.673814 3.477189 7.066334 1.104233 8.500567 9.581258 4.748343 5.611835 6.943379 2.419285 3.833641 6.768059 7.146405 0.000000 6.286753 4.916116 2.185378 4.506191 4.241793 3.276265 2.920614 7.304257 1.107392 8.594309 9.779291 5.389081 5.003906 6.766215 3.504665 2.884666 7.069826 7.610995 1.782894 0.000000 6.298641 4.921856 2.185211 4.542698 4.208311 3.324336 2.865747 7.324713 1.106783 8.688658 9.726152 5.436026 4.954008 6.707662 3.580134 2.781667 7.282310 7.402410 1.783815 1.779836 0.000000 2.766899 4.044346 6.823806 4.806968 4.985770 6.152935 6.289625 2.221990 8.315954 1.100058 2.131869 4.616325 4.913872 2.786253 6.863245 7.081479 2.567940 3.125360 8.747398 8.646965 8.933083 0.000000 4.454760 5.831144 8.696785 6.521059 6.820978 7.931089 8.171962 3.539854 10.211608 2.143960 1.095709 6.141770 6.674873 4.288924 8.567115 8.964227 4.141379 3.756640 10.588897 10.702009 10.707785 2.482025 0.000000 3.887672 5.106027 7.832164 5.589456 6.219193 6.966928 7.470951 2.805432 9.309623 2.145070 1.097260 5.116681 6.265691 3.921063 7.515768 8.339380 3.535290 2.463822 9.591135 9.957633 9.731528 3.117824 1.867816 0.000000 4.3123557 0.4294979 0.3970305 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= 134 134 134 134 134 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 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= 4278 NPrTT= 21591 LenC2= 3969 LenP2D= 13738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.83D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.746879055250 -442.827476471358 -0.080597416108 -442.951176218521 -0.123699747163 -442.953455909051 -0.002279690531 -442.968941553323 -0.015485644272 -442.969071161133 -0.000129607810 -442.969081769505 -0.000010608372 -442.969085496470 -0.000003726965 -442.969175395699 -0.000089899229 -442.969175458547 -0.000000062849 -442.969175521704 -0.000000063157 -442.969175551892 -0.000000030187 -442.969175557555 -0.000000005664 -442.969175557702 -0.000000000147 -442.969175557704 -0.000000000001 -442.969175557713 -0.000000000009 -442.969175558 16 4.409963405913e+02 -2.129409330953e+03 6.949984719465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70832313e-01 -7.15720627e-02 3.10655220e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000270693 0.014003236 0.012063231 0.016018757 -0.010944120 -0.007959535 -0.007305949 0.003791094 0.000511393 0.007197771 0.003090145 -0.000290903 0.001958383 -0.000329578 -0.000389084 -0.002001004 0.002840699 0.000528556 -0.001894861 -0.003308870 0.001221085 -0.008036201 0.000081564 -0.010587115 -0.010365921 0.001657366 0.000360224 -0.018741466 -0.001010089 -0.007359646 0.023044657 0.000943468 0.010127002 0.003256845 0.003989915 -0.000330426 0.003874448 -0.006258596 0.000008734 -0.000107658 -0.002965381 -0.001138121 -0.002451589 0.004342398 -0.000019181 -0.003717975 -0.003747289 0.000937973 0.000540187 -0.005694260 0.002544779 0.001206958 -0.000314081 -0.000635023 0.000132082 0.004663644 -0.000235688 -0.003944281 -0.002466070 -0.003216640 -0.003035910 -0.002522554 0.003797940 0.002193540 -0.001643742 -0.003312521 0.008811897 -0.005297017 -0.005793022 -0.006362018 0.007098121 0.009165987 0.023044657 0.006317302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.976419606663 -442.976435263034 -0.000015656371 -442.976435116951 0.000000146083 -442.976435345314 -0.000000228364 -442.976435355481 -0.000000010167 -442.976435357223 -0.000000001742 -442.976435357368 -0.000000000145 -442.976435357380 -0.000000000012 -442.976435357382 -0.000000000003 -442.976435357 9 4.405701915504e+02 -2.119194710975e+03 6.901581705131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004386 -9.937244 -9.936020 -9.916420 -9.904879 -9.893058 -9.890425 -9.889989 -9.889802 -9.887431 -9.880123 -0.848507 -0.757423 -0.717128 -0.675372 -0.661393 -0.625736 -0.590032 -0.543156 -0.514724 -0.509798 -0.469350 -0.446216 -0.414324 -0.402474 -0.392361 -0.380321 -0.374469 -0.359256 -0.358546 -0.347428 -0.324971 -0.317299 -0.308405 -0.300597 -0.283217 -0.247238 -0.236775 -0.211174 -0.156091 -0.038550 -0.023932 -0.004706 0.076389 0.096593 0.101455 0.109666 0.114750 0.117830 0.121416 0.136584 0.146450 0.153519 0.163476 0.167099 0.177770 0.179579 0.192962 0.197059 0.204467 0.226980 0.240341 0.248240 0.258846 0.269703 0.278444 0.291881 0.295762 0.307307 0.310526 0.320950 0.327779 0.338869 0.348918 0.359852 0.365481 0.372191 0.375650 0.395741 0.403253 0.412024 0.415160 0.424803 0.436348 0.444033 0.456611 0.464561 0.482085 0.507935 0.516932 0.532185 0.552717 0.575078 0.631256 0.640000 0.644201 0.665830 0.668699 0.739802 0.760358 0.803275 0.827582 0.854467 0.902110 0.915801 0.939678 0.946385 0.967402 0.994364 1.014177 1.033491 1.046739 1.071509 1.082413 1.121091 1.125519 1.160095 1.170979 1.231805 1.279231 1.282306 1.339081 1.352396 1.469626 1.523843 22.303573 22.395677 22.559844 22.585225 22.589603 22.626981 22.671163 22.676582 22.717623 22.796404 31.546193 22.046489 15.958552 15.957383 15.956720 15.957097 15.956655 15.955110 15.955251 15.955340 15.955116 15.956440 1.817763 1.505327 1.557176 1.569474 1.578453 1.526716 1.550397 1.395753 1.495959 1.323061 1.219196 1.206501 1.179985 1.336174 1.127524 1.312589 1.259242 1.205647 0.929886 1.288073 1.180311 1.186692 1.078995 1.483800 1.351341 1.193246 1.194119 1.125141 1.496402 1.351149 1.343992 1.538886 1.242479 1.122727 1.155720 1.142845 1.474324 1.147767 1.170971 1.185581 1.226159 1.336458 1.150651 1.199198 1.385878 1.237630 0.912817 1.163646 0.978164 1.139457 1.282985 1.619910 1.402465 1.161588 1.309503 1.355380 1.471139 1.530145 1.223391 1.437407 1.351964 1.553459 1.511087 1.716162 1.547701 1.718502 1.695721 1.603784 2.031663 1.862495 1.767975 2.001591 1.829783 1.624216 2.209331 2.397385 1.769878 1.703749 2.112157 2.073418 2.212197 2.951358 2.291599 2.284395 3.322596 2.583972 1.840184 2.366994 2.304420 2.458704 2.713154 2.872659 3.096931 2.896426 2.866314 2.890607 3.037424 2.904784 2.727011 2.819444 3.001467 2.548623 2.566172 2.780159 2.700999 2.616385 2.556564 2.601711 2.598708 2.580210 2.746295 2.791741 2.973029 3.877167 57.410845 57.398176 57.412285 57.397178 57.407422 57.399508 57.386367 57.390806 57.396717 57.381555 80.070632 4.405701915504D+02 PT777S 2018-01-29T12:08:02.000+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 N C C C C C C C C C C H H H H H H H H H H H H H -0.394365 0.425608 0.466770 -0.338828 -0.424080 -0.453980 -0.351554 -0.424800 -0.824393 -0.091117 -0.581619 0.228954 0.223221 0.266598 0.231295 0.230714 0.217857 0.220949 0.222954 0.227658 0.224942 0.246936 0.223280 0.227000 0.00000 -9.89306 -9.89042 -9.88999 -9.88980 -9.88743 -9.88012 -0.84851 -0.75742 -0.71713 -0.67537 -0.66139 -0.62574 -0.59003 -0.54316 -0.51472 -0.50980 -0.46935 -0.44622 -0.41432 -0.40247 -0.39236 -0.38032 -0.37447 -0.35926 -0.35855 -0.34743 -0.32497 -0.31730 -0.30841 -0.30060 -0.28322 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-1.87227 -0.94075 0.51603 0.67681 -0.85432 0.18131 0.60312 0.01210 0.23287 0.25722 -0.51586 -0.38832 0.04897 -0.28913 -0.27768 -0.56718 -0.51713 -0.33153 -0.49793 0.89066 -0.39875 0.20384 0.20362 0.25391 -0.26270 -0.16717 -1.63303 -2.09029 -0.70082 0.10837 0.13069 1.32086 -2.13178 -0.23349 0.54863 -0.01499 -0.02386 -0.01148 -0.05276 -0.01650 0.00132 0.04018 0.07483 -0.00469 0.01238 0.00226 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|24 H 1S|2S 1.15907 0.83124 0.81117 0.73855 0.93791 0.96185 1.22269 0.11109 0.16086 0.48828 1.17442 0.81414 0.76796 0.30134 0.83402 0.94370 0.78932 -0.08086 -0.19407 0.19260 1.17438 0.81412 0.75292 0.38060 0.89116 0.90571 0.78801 -0.11928 -0.24521 0.21335 1.17431 0.81416 0.74543 0.52012 0.92119 0.90356 0.81147 0.08811 0.10233 0.28409 1.17433 0.81415 0.74499 0.53448 0.91476 0.90799 0.80767 0.11180 0.13651 0.27453 1.17441 0.81403 0.75153 0.55523 0.91533 0.92800 0.76072 0.10920 0.16270 0.25788 1.17441 0.81407 0.75219 0.54197 0.92014 0.92417 0.76332 0.09177 0.10582 0.25145 1.17429 0.81428 0.73361 0.65787 0.84244 0.85832 0.94955 0.07203 0.10991 0.19585 1.17421 0.81433 0.72331 0.72808 0.87679 0.92829 0.92107 0.15588 0.25981 0.23172 1.17449 0.81414 0.76155 0.45451 0.89487 0.78647 0.88908 -0.01111 0.20996 0.12594 1.17448 0.81430 0.75840 0.57821 0.92670 0.78862 0.88775 0.15657 0.26571 0.20423 0.51790 0.25514 0.51594 0.27171 0.49864 0.21243 0.51739 0.26122 0.51675 0.26111 0.51075 0.27272 0.51231 0.27434 0.51170 0.26774 0.50863 0.26578 0.50908 0.26763 0.51364 0.24739 0.51245 0.26749 0.51211 0.26614 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.422727 0.457443 0.444235 -0.364766 -0.421227 -0.429033 -0.339290 -0.408142 -0.813475 -0.099903 -0.554964 0.226959 0.212353 0.288922 0.221392 0.222133 0.216530 0.213347 0.220556 0.225586 0.223291 0.238970 0.220059 0.221751 0.00000 6.03278669e-01 -1.33512294e-01 1.03064618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5334 -0.3394 0.2620 1.5922 -58.0029 -61.5955 -70.1431 -1.0392 0.7537 -0.0105 5.2442 1.6517 -6.8959 -1.0392 0.7537 -0.0105 5.7844 -7.4192 -2.5259 -6.9261 -9.2023 2.4944 7.4693 -0.6505 0.1324 5.7266 -3124.5310 -349.5674 -113.2348 -31.6090 6.0611 -4.8075 1.0300 -9.9710 10.5908 -619.9354 -571.9247 -89.9331 26.8853 -2.7766 7.3369 0 -442.9764354 3.833E-9 1.997E-5 3.8989667,1.2279754,-5.1269421,-0.7726459,0.5603898,-0.0078099 C01 [X(C10H13N1)] 0.6032787 -0.1335123 0.1030646 @ -0.000010584 0.000035979 -0.000020573 0.000059730 -0.000012396 0.000029016 -0.000014838 -0.000013604 0.000006000 -0.000028493 -0.000005059 -0.000006414 -0.000023239 0.000019081 -0.000004636 0.000020022 -0.000009181 -0.000005869 0.000021625 0.000004339 -0.000008234 -0.000028175 -0.000015361 -0.000013780 -0.000038541 0.000011236 -0.000000999 -0.000027162 0.000013960 0.000018677 0.000088832 0.000001322 0.000047899 -0.000003256 0.000009989 -0.000002083 0.000002352 -0.000009609 0.000004501 0.000003748 -0.000004485 0.000000209 0.000001349 0.000005887 0.000002381 0.000004766 -0.000009122 0.000002386 0.000006723 -0.000004311 0.000003666 -0.000002962 -0.000002505 0.000001840 0.000013279 -0.000003574 0.000000397 0.000009481 -0.000006342 0.000003623 0.000006753 -0.000006378 0.000000234 0.000000785 -0.000005245 -0.000009835 -0.000027086 -0.000001862 -0.000039286 -0.000035108 0.000007238 -0.000009122 134.1137 AuxInfo=1/0/N:11,9,10,6,7,4,5,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24NC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s3;s8;s10;s4;s5;s1;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246779 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,9,10,6,7,4,5,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24NC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s3;s8;s10;s4;s5;s1;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22226.inp" -scrdir="/scratch/" chk=000246779-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 000246779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 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| 0.000078 0.000023 0.057217 0.015202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.417580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.4899138746 136 316 136 40 40 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 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,4,5,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24NC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s3;s8;s10;s4;s5;s1;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401991 0.000000 4.285657 2.884114 0.000000 2.477301 1.424095 2.474865 0.000000 2.445642 1.427876 2.469640 2.443949 0.000000 3.758493 2.461271 1.415264 1.413310 2.807207 0.000000 3.735377 2.463766 1.421876 2.815400 1.405780 2.420947 0.000000 1.466958 2.532586 5.266026 2.986151 3.821493 4.398945 4.995168 0.000000 5.805208 4.403810 1.519727 3.872428 3.861566 2.564779 2.561619 6.758300 0.000000 2.452527 3.782372 6.620360 4.442428 4.874450 5.845974 6.173765 1.514906 8.129212 0.000000 3.559921 4.895040 7.730235 5.512768 5.966262 6.922388 7.280166 2.541158 9.237637 1.355948 0.000000 2.743532 2.193256 3.453131 1.094711 3.446370 2.168554 3.909664 2.668220 4.732878 4.138415 5.114032 0.000000 2.671321 2.186688 3.458528 3.441199 1.097939 3.905094 2.172102 4.137298 4.733121 4.906626 5.932755 4.360994 0.000000 1.019986 2.080871 4.830696 3.367300 2.613523 4.536515 4.010676 2.128670 6.326998 2.579984 3.527414 3.736633 2.407240 0.000000 4.639484 3.446424 2.173242 2.166274 3.904635 1.097507 3.420514 5.038009 2.771275 6.511191 7.539651 2.473833 5.002550 5.492614 0.000000 4.606672 3.450229 2.180619 3.913095 2.162579 3.420437 1.097773 5.951456 2.765207 7.032667 8.121767 5.007389 2.484123 4.704327 4.335018 0.000000 2.099695 2.744371 5.153288 2.765607 4.117626 4.119857 5.116323 1.110209 6.579596 2.144971 3.224150 2.206969 4.616172 2.960491 4.600286 6.135430 0.000000 2.151813 2.963045 5.479724 3.172062 4.258529 4.526206 5.332557 1.113483 6.925314 2.165093 2.663461 2.701183 4.647905 2.735529 5.056009 6.310103 1.785631 0.000000 6.301913 4.917808 2.179464 4.085083 4.647985 2.673814 3.477190 7.066334 1.104233 8.500567 9.581257 4.748342 5.611835 6.943378 2.419285 3.833641 6.768059 7.146404 0.000000 6.286753 4.916115 2.185377 4.506191 4.241792 3.276265 2.920614 7.304257 1.107392 8.594308 9.779291 5.389081 5.003906 6.766214 3.504666 2.884665 7.069826 7.610994 1.782894 0.000000 6.298641 4.921856 2.185211 4.542698 4.208311 3.324336 2.865747 7.324714 1.106783 8.688658 9.726152 5.436026 4.954009 6.707661 3.580135 2.781666 7.282310 7.402410 1.783815 1.779836 0.000000 2.766899 4.044346 6.823806 4.806969 4.985771 6.152935 6.289625 2.221989 8.315954 1.100058 2.131868 4.616325 4.913872 2.786253 6.863245 7.081479 2.567940 3.125360 8.747398 8.646964 8.933083 0.000000 4.454759 5.831144 8.696784 6.521059 6.820979 7.931089 8.171962 3.539853 10.211608 2.143959 1.095709 6.141769 6.674872 4.288925 8.567115 8.964227 4.141378 3.756640 10.588896 10.702008 10.707785 2.482025 0.000000 3.887672 5.106028 7.832164 5.589457 6.219194 6.966928 7.470952 2.805432 9.309623 2.145071 1.097260 5.116682 6.265691 3.921064 7.515768 8.339381 3.535290 2.463823 9.591135 9.957632 9.731529 3.117825 1.867816 0.000000 C10H13N 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 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,4,5,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24NC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s3;s8;s10;s4;s5;s1;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.3123550 0.4294980 0.3970305 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= 4278 NPrTT= 21591 LenC2= 3969 LenP2D= 13738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.83D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.766786554391 -442.841660818287 -0.074874263896 -442.957327430520 -0.115666612233 -442.958090090923 -0.000762660402 -442.976295673260 -0.018205582337 -442.976447106823 -0.000151433563 -442.976462040734 -0.000014933911 -442.976470621739 -0.000008581005 -442.976440957018 0.000029664722 -442.976441082457 -0.000000125439 -442.976441131740 -0.000000049283 -442.976441171290 -0.000000039550 -442.976441177653 -0.000000006364 -442.976441177839 -0.000000000186 -442.976441177856 -0.000000000017 -442.976441177853 0.000000000003 -442.976441178 16 4.405701619921e+02 -2.119194593811e+03 6.901580767665e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691312. 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= 9316 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= 5.12D-15 1.33D-09 XBig12= 3.50D+02 1.32D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 9.31D+01 1.86D+00. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 3.31D-01 7.12D-02. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 1.15D-04 1.31D-03. 38 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 6.68D-09 7.80D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 3.10D-13 4.83D-08. 1 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 2.09D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.155 2.026 102.476 -6.962 1.855 65.726 308.770 5.561 204.807 -17.439 2.799 106.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT716.700S 2018-01-29T12:11:10.000+01:00 -14.00439 -9.93724 -9.93602 -9.91642 -9.90488 -9.89306 -9.89043 -9.88999 -9.88980 -9.88743 -9.88012 -0.84851 -0.75742 -0.71713 -0.67537 -0.66140 -0.62574 -0.59003 -0.54316 -0.51473 -0.50980 -0.46935 -0.44622 -0.41432 -0.40248 -0.39236 -0.38032 -0.37447 -0.35926 -0.35855 -0.34743 -0.32497 -0.31730 -0.30841 -0.30060 -0.28322 -0.24724 -0.23678 -0.21118 -0.15609 -0.03855 -0.02394 -0.00471 0.07639 0.09659 0.10145 0.10966 0.11475 0.11783 0.12142 0.13658 0.14645 0.15352 0.16347 0.16710 0.17777 0.17958 0.19296 0.19706 0.20446 0.22698 0.24034 0.24824 0.25884 0.26969 0.27844 0.29188 0.29575 0.30731 0.31052 0.32094 0.32778 0.33886 0.34891 0.35985 0.36547 0.37218 0.37564 0.39573 0.40325 0.41202 0.41516 0.42480 0.43635 0.44403 0.45660 0.46456 0.48207 0.50793 0.51693 0.53218 0.55271 0.57507 0.63125 0.64000 0.64419 0.66582 0.66870 0.73979 0.76035 0.80327 0.82758 0.85446 0.90211 0.91580 0.93967 0.94638 0.96740 0.99436 1.01417 1.03349 1.04673 1.07151 1.08241 1.12109 1.12552 1.16009 1.17097 1.23181 1.27922 1.28231 1.33907 1.35239 1.46962 1.52385 22.30357 22.39568 22.55984 22.58523 22.58960 22.62698 22.67116 22.67658 22.71762 22.79640 31.54619 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.422708 0.457428 0.444221 -0.364764 -0.421256 -0.429036 -0.339304 -0.408158 -0.813477 -0.099866 -0.554986 0.226970 0.212374 0.288923 0.221402 0.222144 0.216528 0.213339 0.220558 0.225590 0.223293 0.238962 0.220062 0.221760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.133785 0.457428 0.444221 -0.137794 -0.208882 -0.207634 -0.117159 0.021709 -0.144036 0.139096 -0.113164 0.00000 6.04668157e-01 1.34546578e-01 -9.29764658e-02 1.89155392e+02 2.02573922e+00 1.02475702e+02 -6.96157735e+00 1.85523177e+00 6.57258822e+01 -13.2228 -9.9375 -3.8836 -0.0006 -0.0004 -0.0002 32.3310 35.9404 61.7606 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 32.3046 35.4505 61.6035 103.7628 130.2830 161.9713 285.0726 298.4292 319.4118 370.1743 393.9857 410.0927 461.3719 507.7127 531.0158 627.9271 644.0473 710.5474 758.8355 806.6961 812.6110 834.6801 915.9316 924.7316 950.3282 956.8594 975.7951 983.3148 1001.1103 1008.2916 1045.1090 1098.2756 1131.2547 1143.4267 1192.0287 1220.9130 1227.6992 1272.3856 1284.0353 1313.9075 1338.0787 1367.7638 1397.1359 1417.5033 1429.0722 1463.4057 1470.8933 1481.3208 1484.9410 1524.1787 1584.1842 1637.7741 1661.5958 2917.1274 2967.3143 2976.5706 3041.8733 3074.8771 3087.7471 3103.1187 3103.8837 3116.2439 3129.0314 3152.8007 3199.4416 3561.1247 1.9539 1.3954 2.8638 2.6471 2.8792 3.4141 2.8243 3.2402 3.2029 2.5362 1.2572 2.9142 2.2750 2.3802 3.9427 2.2601 3.0290 2.7886 4.0722 1.5665 1.3745 4.5888 1.4024 1.3182 1.3609 1.3291 1.7802 1.4848 2.6681 1.1690 1.5086 3.6890 1.3928 1.8495 1.1078 1.4948 1.8293 1.5469 1.3373 1.3787 1.5851 3.5962 1.2349 3.5145 1.2089 1.3659 1.0474 1.0858 1.2651 3.1095 4.9512 6.5195 4.7092 1.0633 1.0373 1.0955 1.0976 1.0981 1.0614 1.0864 1.0928 1.0884 1.0965 1.0943 1.1144 1.0768 0.0012 0.0010 0.0064 0.0168 0.0288 0.0528 0.1352 0.1700 0.1925 0.2048 0.1150 0.2888 0.2853 0.3615 0.6550 0.5250 0.7403 0.8295 1.3816 0.6006 0.5347 1.8836 0.6932 0.6642 0.7241 0.7170 0.9987 0.8459 1.5755 0.7002 0.9708 2.6217 1.0501 1.4247 0.9275 1.3128 1.6245 1.4755 1.2991 1.4023 1.6722 3.9638 1.4203 4.1606 1.4546 1.7234 1.3351 1.4038 1.6436 4.2561 7.3210 10.3032 7.6603 5.3312 5.3811 5.7187 5.9838 6.1169 5.9625 6.1638 6.2029 6.2276 6.3250 6.4086 6.7210 8.0458 0.4816 0.0572 0.0930 2.9395 0.1758 0.1872 0.1286 3.5271 1.9974 3.0320 142.6614 0.3338 6.3858 20.6018 3.4738 7.7033 5.8966 0.9932 4.1373 57.1818 21.6355 3.7449 5.3675 0.5451 0.5012 79.1347 11.1835 6.6874 1.3121 24.6038 10.5919 10.8917 24.4893 4.8163 8.8011 8.5149 10.3389 35.8458 15.1142 22.5885 13.3681 43.3526 6.4320 5.1829 18.4640 40.5781 11.9686 42.0948 5.6973 268.0786 6.2317 120.4382 17.1651 72.9358 65.3401 28.3952 28.4360 22.2640 13.7860 15.2330 12.2605 30.2152 32.4278 19.1140 27.5386 32.3756 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.12 0.00 0.01 0.08 0.00 -0.01 -0.03 0.01 0.01 0.06 0.00 0.01 0.06 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.07 0.01 -0.02 -0.14 0.03 0.01 -0.06 -0.04 -0.04 -0.15 0.01 0.01 0.09 -0.01 0.01 0.09 0.00 0.01 0.11 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.05 0.03 0.12 -0.10 -0.02 0.08 0.02 -0.03 0.28 -0.12 0.38 -0.39 0.12 -0.39 -0.42 0.12 0.05 -0.08 0.00 -0.03 -0.25 -0.13 -0.07 -0.13 0.00 -0.02 -0.08 0.00 -0.01 -0.05 0.00 0.01 0.04 -0.01 -0.01 -0.04 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.07 -0.01 0.02 0.04 -0.02 -0.02 0.03 0.02 0.05 0.09 -0.01 -0.02 -0.07 0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.02 0.00 0.01 0.01 0.01 0.08 -0.03 -0.05 -0.13 0.07 0.04 -0.09 -0.01 0.00 0.56 -0.07 0.49 -0.21 0.06 -0.42 -0.25 -0.08 -0.08 0.07 0.00 0.04 0.17 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