Gaussian 09 GINC-KIMIK2033 CBGUSER 000276203 EM64L-G09RevD.01 19-Mar-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 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,8,9,7,10,5,4,6,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s2s7;s3s10s11;s8;s9;s13s14;s7;s8;s9;s10;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3416.inp" -scrdir="/scratch/" chk=000276203.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 000276203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 6 23 11 12 5 6 7 8 9 10 11 16 13 17 14 18 12 19 12 15 20 15 21 22 1.3608 0.9982 1.2029 1.2044 1.4796 1.4851 1.3415 1.4028 1.4028 1.3514 1.4943 1.0946 1.3974 1.0902 1.3974 1.0902 1.4625 1.0934 1.5644 1.3989 1.0902 1.3989 1.0902 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 5 5 14 6 6 12 2 2 7 3 3 10 8 8 15 9 9 15 13 13 14 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 4 10 10 11 16 16 13 17 17 14 18 18 12 19 19 7 12 12 10 11 11 15 20 20 15 21 21 14 22 22 113.1497 118.0853 122.5281 119.3866 119.8657 119.8669 120.2674 120.1201 117.1021 122.7779 122.8048 122.4359 114.7593 119.677 120.1381 120.1827 119.6771 120.1375 120.1831 122.4075 121.4487 116.1439 121.7324 121.4455 116.8221 124.62 119.5788 115.8011 120.1565 119.8379 120.0052 120.1565 119.8382 120.0049 120.0653 119.9673 119.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 5 5 17 17 5 5 18 18 6 6 19 19 2 2 7 7 8 8 20 20 9 9 21 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 4 10 8 9 8 9 1 10 1 10 11 16 11 16 13 17 13 17 14 18 14 18 12 19 12 19 2 12 2 12 15 20 15 20 15 21 15 21 3 11 3 11 3 10 3 10 14 22 14 22 13 22 13 22 0.0284 -179.9818 -90.0112 89.9506 90.0017 -90.0366 0.0111 -179.9781 179.9987 0.0095 -179.9824 0.0052 0.0306 -179.9818 179.8379 -0.7043 -0.1237 179.3341 -179.8382 0.7042 0.1234 -179.3342 -179.995 -0.0014 -0.0054 179.9881 179.9929 -0.0689 0.0044 179.9426 0.0051 179.7752 -179.4525 0.3177 -0.0045 -179.7748 179.4528 -0.3175 179.8973 -0.0341 -0.0966 179.9721 0.0713 -179.9937 -179.8671 0.068 0.1134 179.8839 -179.6564 0.1141 -0.1137 -179.8842 179.6563 -0.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5198 LenP2D= 18105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.51D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.01001 0.01122 0.01461 0.01542 0.01755 0.01840 0.01957 0.02061 0.02083 0.02092 0.02093 0.02103 0.02104 0.02109 0.02113 0.02116 0.02211 0.02284 0.03896 0.13531 0.15394 0.15998 0.15999 0.16000 0.16000 0.16012 0.16512 0.17632 0.21871 0.22000 0.22007 0.23531 0.23978 0.24954 0.25002 0.25018 0.25036 0.26156 0.26530 0.30759 0.33253 0.34288 0.34440 0.34489 0.34781 0.34784 0.34788 0.34791 0.34803 0.35516 0.41574 0.41680 0.45316 0.45615 0.45855 0.47034 0.48725 0.51290 0.53627 0.57224 0.69025 1.02996 RFO step: Lambda=-1.72199708D-06. 1 2 3 0.00134675 0.00000366 0.00000000 0.00000470 0.00000328 0.00000328 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.62376 1.88290 2.38763 2.39895 2.83723 2.81314 2.59208 2.68582 2.68585 2.60404 2.80116 2.06923 2.67079 2.07045 2.67081 2.07046 2.75755 2.06627 2.95375 2.67220 2.06954 2.67219 2.06954 2.06963 1.92851 2.05036 2.14497 2.08785 2.10051 2.10047 2.08218 2.05787 2.07939 2.14593 2.12457 2.11764 2.04097 2.09846 2.08746 2.09718 2.09846 2.08749 2.09715 2.11028 2.10383 2.06908 2.11728 2.11237 2.05353 2.14854 2.09043 2.04420 2.09777 2.08892 2.09649 2.09776 2.08892 2.09650 2.09169 2.09575 2.09575 -0.00015 3.14145 -1.57029 1.56474 1.57093 -1.57722 0.00040 -3.14120 -3.14083 0.00075 -3.14121 0.00009 0.00000 3.14130 -3.13722 -0.00950 0.01086 3.13858 3.13718 0.00962 -0.01090 -3.13846 -3.14094 0.00037 0.00067 -3.14121 -3.14118 -0.00194 0.00069 3.13993 -0.00538 3.13251 -3.13302 0.00487 0.00544 -3.13243 3.13293 -0.00494 -3.13824 -0.00258 0.00363 3.13929 -0.00489 -3.14076 3.13905 0.00318 -0.00019 3.13925 -3.13806 0.00138 0.00016 -3.13929 3.13802 -0.00143 0.00008 0.00003 -0.00031 -0.00027 0.00008 0.00005 0.00002 0.00008 0.00009 0.00011 0.00019 0.00003 0.00005 0.00003 0.00005 0.00003 0.00014 0.00001 0.00022 0.00008 0.00002 0.00009 0.00002 0.00003 0.00022 -0.00008 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00012 0.00018 -0.00006 0.00006 0.00003 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00001 -0.00008 -0.00007 0.00013 -0.00006 -0.00002 0.00009 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00009 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00012 -0.00013 0.00010 0.00018 -0.00004 0.00007 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 0.00029 -0.00008 -0.00015 0.00036 0.00050 -0.00002 0.00023 0.00023 0.00008 0.00003 0.00006 0.00006 0.00011 0.00005 0.00011 -0.00006 0.00007 0.00183 0.00015 0.00005 0.00016 0.00005 0.00007 0.00062 -0.00052 0.00021 0.00031 0.00006 0.00008 -0.00014 -0.00066 0.00083 -0.00018 -0.00002 0.00016 -0.00015 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00002 0.00028 -0.00036 0.00007 0.00034 -0.00021 -0.00016 0.00050 -0.00025 -0.00025 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00055 0.00049 0.00065 0.00059 -0.00032 -0.00044 -0.00042 -0.00054 -0.00031 -0.00006 -0.00021 0.00004 -0.00013 0.00003 -0.00007 0.00009 0.00013 -0.00005 0.00007 -0.00011 -0.00035 -0.00016 -0.00023 -0.00004 -0.00118 0.00156 -0.00142 0.00132 0.00005 0.00015 -0.00011 -0.00001 -0.00005 -0.00016 0.00014 0.00003 -0.00142 0.00158 -0.00161 0.00139 0.00341 0.00052 0.00068 -0.00221 -0.00003 -0.00009 -0.00012 -0.00019 0.00003 0.00009 0.00013 0.00020 -0.00105 -0.00046 -0.00040 -0.00032 -0.00047 -0.00061 -0.00008 -0.00030 -0.00028 -0.00011 0.00051 -0.00002 -0.00005 -0.00013 -0.00005 -0.00013 0.00044 -0.00006 -0.00202 -0.00016 -0.00004 -0.00016 -0.00004 -0.00008 -0.00012 0.00063 -0.00020 -0.00043 -0.00010 -0.00012 0.00022 0.00080 -0.00093 0.00013 0.00027 -0.00001 -0.00026 -0.00012 0.00016 -0.00005 -0.00012 0.00018 -0.00007 -0.00004 0.00060 -0.00055 -0.00065 0.00065 0.00000 -0.00066 0.00062 0.00009 -0.00001 0.00016 -0.00015 -0.00001 0.00015 -0.00014 0.00003 -0.00002 -0.00002 0.00033 0.00004 -0.00205 -0.00228 -0.00136 -0.00160 -0.00052 -0.00022 -0.00118 -0.00088 -0.00001 0.00021 0.00069 0.00091 -0.00003 -0.00024 0.00021 0.00000 0.00001 0.00030 -0.00022 0.00007 -0.00087 -0.00050 -0.00117 -0.00080 0.00257 0.00133 0.00236 0.00112 -0.00011 -0.00022 0.00010 -0.00001 0.00014 0.00026 -0.00015 -0.00003 -0.00560 0.00312 -0.00596 0.00276 0.00398 -0.00443 0.00522 -0.00319 0.00003 0.00018 0.00014 0.00029 -0.00004 -0.00019 -0.00017 -0.00031 -0.00042 -0.00017 -0.00049 -0.00047 -0.00010 -0.00011 -0.00010 -0.00007 -0.00006 -0.00003 0.00054 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00038 0.00001 -0.00018 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00050 0.00011 0.00001 -0.00012 -0.00004 -0.00005 0.00008 0.00014 -0.00010 -0.00004 0.00025 0.00016 -0.00040 -0.00004 0.00008 -0.00004 -0.00004 0.00009 -0.00005 0.00024 0.00024 -0.00048 -0.00029 0.00045 -0.00015 -0.00018 0.00035 -0.00017 -0.00002 0.00007 -0.00006 -0.00002 0.00007 -0.00005 0.00003 -0.00002 -0.00002 0.00032 0.00015 -0.00149 -0.00179 -0.00071 -0.00101 -0.00084 -0.00066 -0.00159 -0.00142 -0.00032 0.00015 0.00048 0.00095 -0.00016 -0.00021 0.00013 0.00008 0.00015 0.00025 -0.00015 -0.00005 -0.00122 -0.00066 -0.00140 -0.00084 0.00139 0.00289 0.00094 0.00244 -0.00006 -0.00007 -0.00001 -0.00002 0.00009 0.00011 -0.00001 0.00001 -0.00702 0.00470 -0.00757 0.00415 0.00740 -0.00390 0.00591 -0.00540 0.00000 0.00009 0.00001 0.00010 -0.00002 -0.00010 -0.00003 -0.00012 2.62333 1.88273 2.38715 2.39848 2.83713 2.81302 2.59198 2.68576 2.68579 2.60401 2.80170 2.06927 2.67080 2.07043 2.67081 2.07044 2.75793 2.06628 2.95357 2.67219 2.06954 2.67219 2.06954 2.06963 1.92900 2.05047 2.14498 2.08773 2.10048 2.10042 2.08227 2.05801 2.07929 2.14589 2.12482 2.11780 2.04057 2.09842 2.08754 2.09714 2.09842 2.08758 2.09709 2.11052 2.10407 2.06860 2.11698 2.11282 2.05338 2.14836 2.09078 2.04403 2.09775 2.08900 2.09643 2.09774 2.08899 2.09645 2.09172 2.09573 2.09573 0.00017 -3.14158 -1.57178 1.56295 1.57022 -1.57823 -0.00044 3.14132 3.14076 -0.00067 -3.14153 0.00024 0.00048 -3.14093 -3.13738 -0.00971 0.01100 3.13867 3.13733 0.00987 -0.01104 -3.13851 3.14103 -0.00029 -0.00073 3.14114 -3.13979 0.00095 0.00163 -3.14082 -0.00544 3.13243 -3.13303 0.00484 0.00553 -3.13232 3.13292 -0.00493 3.13793 0.00212 -0.00394 -3.13975 0.00251 3.13852 -3.13823 -0.00222 -0.00019 3.13934 -3.13805 0.00148 0.00014 -3.13938 3.13798 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000076 0.007845 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.375813e-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 R24 1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 13 13 14 14 15 6 23 11 12 5 6 7 8 9 10 11 16 13 17 14 18 12 19 12 15 20 15 21 22 1.3884 0.9964 1.2635 1.2695 1.5014 1.4886 1.3717 1.4213 1.4213 1.378 1.4823 1.095 1.4133 1.0956 1.4133 1.0956 1.4592 1.0934 1.5631 1.4141 1.0952 1.4141 1.0952 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 5 5 6 4 4 8 1 1 4 4 4 11 5 5 13 5 5 14 6 6 12 2 2 7 3 3 10 8 8 15 9 9 15 13 13 14 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 6 7 7 8 9 9 4 10 10 11 16 16 13 17 17 14 18 18 12 19 19 7 12 12 10 11 11 15 20 20 15 21 21 14 22 22 110.4953 117.477 122.8977 119.6253 120.3505 120.3481 119.3003 117.9072 119.1402 122.9526 121.7291 121.3319 116.939 120.2329 119.6026 120.1596 120.2329 119.6045 120.1576 120.9101 120.5405 118.5494 121.311 121.03 117.6589 123.1023 119.773 117.1238 120.1933 119.6863 120.12 120.1927 119.6864 120.1206 119.8448 120.0776 120.0775 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 1 1 4 4 4 4 16 16 5 5 17 17 5 5 18 18 6 6 19 19 2 2 7 7 8 8 20 20 9 9 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 4 10 8 9 8 9 1 10 1 10 11 16 11 16 13 17 13 17 14 18 14 18 12 19 12 19 2 12 2 12 15 20 15 20 15 21 15 21 3 11 3 11 3 10 3 10 14 22 14 22 13 22 13 -0.0087 -180.008 -89.971 89.6533 90.0075 -90.3682 0.023 180.0223 180.0438 0.0431 -179.9782 0.0054 -0.0002 -180.0166 -179.7493 -0.5443 0.6225 179.8275 179.7474 0.551 -0.6244 -179.8208 180.0375 0.0213 0.0382 180.022 -179.9763 -0.1109 0.0395 -180.0952 -0.3081 179.4794 -179.5087 0.2788 0.3118 -179.4751 179.5038 -0.2831 180.192 -0.1478 0.2078 -180.1319 -0.2801 180.0478 -180.1458 0.1821 -0.011 179.8659 -179.7976 0.0793 0.0091 -179.8678 179.7951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 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0.000000 4.616089 2.637019 4.645118 2.154649 2.775661 3.483677 1.094990 3.502568 3.507200 4.011349 2.206109 3.589421 4.611893 4.615393 5.080248 0.000000 3.646575 5.515469 6.262789 2.742694 2.181492 3.472016 3.445791 1.095637 3.445362 4.557821 4.600062 5.092665 2.180334 3.924186 3.444150 3.609238 0.000000 3.639084 5.520845 6.262995 2.742694 2.181529 3.467456 3.450315 3.445378 1.095642 4.553556 4.603797 5.090449 3.924180 2.180323 3.444138 3.617164 4.349818 0.000000 2.623745 4.645872 2.677085 3.510846 4.706660 2.150756 4.009551 5.472509 5.469411 1.093424 3.576318 2.202278 6.735489 6.733000 7.286428 5.104505 5.321216 5.315644 0.000000 5.240532 7.721042 8.653771 4.708988 3.447551 5.492061 5.499875 2.174844 3.923705 6.764489 6.853049 7.432847 1.095152 3.440949 2.180178 5.385714 2.506166 5.019316 7.458649 0.000000 5.235315 7.724866 8.653902 4.708976 3.447570 5.489168 5.502697 3.923716 2.174850 6.761603 6.855541 7.431313 3.440953 1.095152 2.180182 5.391016 5.019322 2.506143 7.454661 4.347941 0.000000 5.880529 8.621544 9.635056 5.436723 3.935329 6.266597 6.286177 3.443080 3.443077 7.636671 7.743829 8.365878 2.179765 2.179761 1.095202 6.089324 4.348701 4.348686 8.328015 2.512515 2.512519 0.000000 0.996390 5.934399 5.582320 2.463870 2.262165 1.972128 3.828574 2.784839 2.779985 3.219680 4.693142 4.439994 3.608877 3.605174 3.957663 4.558595 3.171074 3.163611 3.596827 4.401781 4.396403 4.905177 0.000000 1.4246895 0.3365201 0.3018432 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 29742 LenC2= 5194 LenP2D= 18017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.84D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.547551005977 -686.554878696708 -0.007327690731 -686.393539250674 0.161339446034 -686.583811789597 -0.190272538923 -686.778605359681 -0.194793570085 -686.806863815219 -0.028258455538 -686.819471909563 -0.012608094344 -686.822154817081 -0.002682907518 -686.822579190828 -0.000424373747 -686.822654161696 -0.000074970868 -686.822664722639 -0.000010560944 -686.822665614857 -0.000000892218 -686.822591565888 0.000074048969 -686.822590946931 0.000000618957 -686.822591838101 -0.000000891170 -686.822591905642 -0.000000067540 -686.822591924096 -0.000000018454 -686.822591925252 -0.000000001157 -686.822591925446 -0.000000000194 -686.822591925447 -0.000000000001 -686.822591925469 -0.000000000022 -686.822591925 21 6.844672955859e+02 -3.377531702038e+03 1.118980286430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41662530e+00 4.22428374e-01 1.50429962e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022494279 0.016568973 0.000018681 0.048283193 -0.072389149 0.000001616 0.091951100 0.009142285 -0.000094048 -0.006114543 0.018568048 -0.000000988 0.007953635 0.001352032 0.000003397 -0.005244463 -0.010370442 0.000014719 0.017712091 -0.025407198 0.000028853 0.001898784 0.001131673 0.008698755 0.001901295 0.001153722 -0.008698306 0.029625627 0.003296796 0.000035215 -0.050523557 0.064851748 -0.000046467 -0.086304074 -0.006636173 0.000054003 -0.006651397 -0.000510019 0.010044074 -0.006649580 -0.000491768 -0.010045721 -0.011741476 -0.000326397 -0.000001689 -0.002460198 -0.000119427 0.000008738 0.002297424 0.000133070 0.002718083 0.002296111 0.000138943 -0.002718569 -0.002379437 0.001807960 -0.000007057 -0.001730303 -0.000179490 0.002974619 -0.001729473 -0.000173599 -0.002975608 -0.003578411 -0.000072071 -0.000000139 0.003681931 -0.001469517 -0.000012161 0.091951100 0.022280820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.837191989639 -686.837266029494 -0.000074039855 -686.837260094446 0.000005935048 -686.837267605226 -0.000007510780 -686.837267592159 0.000000013066 -686.837267963793 -0.000000371633 -686.837267975581 -0.000000011788 -686.837267976181 -0.000000000600 -686.837267976190 -0.000000000009 -686.837267976202 -0.000000000012 -686.837267976 10 6.835598339226e+02 -3.354993204283e+03 1.108228476904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830463 -18.781800 -18.765020 -10.014744 -10.006873 -9.996548 -9.975872 -9.960551 -9.946738 -9.946718 -9.945978 -9.943202 -9.943097 -9.942667 -9.924585 -1.013471 -0.976025 -0.946933 -0.824138 -0.793327 -0.734291 -0.712330 -0.699898 -0.654583 -0.596014 -0.583037 -0.570680 -0.558290 -0.513539 -0.490306 -0.471821 -0.447311 -0.443855 -0.423199 -0.422141 -0.410344 -0.404221 -0.395063 -0.376785 -0.374019 -0.364658 -0.358950 -0.344966 -0.340966 -0.332117 -0.330388 -0.287708 -0.265877 -0.264460 -0.237672 -0.227434 -0.202440 -0.163123 -0.080677 -0.077364 -0.051941 -0.043012 0.021292 0.055602 0.066965 0.071487 0.088226 0.103492 0.108577 0.113216 0.121970 0.127572 0.137311 0.146981 0.160582 0.174728 0.180485 0.183149 0.207484 0.218611 0.221846 0.243703 0.250091 0.256293 0.270526 0.273363 0.276596 0.285176 0.298030 0.305250 0.317385 0.321609 0.323197 0.334170 0.344324 0.346122 0.358732 0.366601 0.369159 0.373764 0.385024 0.392762 0.407258 0.414690 0.417090 0.433076 0.442343 0.452896 0.467635 0.474687 0.480887 0.492919 0.511548 0.515340 0.531629 0.538944 0.570430 0.578786 0.583592 0.610934 0.624063 0.642100 0.689144 0.689584 0.713772 0.721563 0.736226 0.736475 0.771731 0.779100 0.805637 0.812848 0.854880 0.883843 0.886843 0.902607 0.914036 0.937725 0.971092 0.979963 0.998245 1.001206 1.027480 1.062663 1.078058 1.109453 1.127310 1.149324 1.212582 1.262568 1.282863 1.352174 1.469581 1.636853 1.670925 1.742591 22.218527 22.396281 22.491095 22.515016 22.524637 22.534682 22.569166 22.616255 22.630540 22.667717 22.715283 22.738317 41.484376 41.524038 41.549514 29.115929 29.116757 29.117031 15.956104 15.955210 15.955641 15.953432 15.954219 15.954210 15.955598 15.952840 15.955984 15.955679 15.956236 15.952566 2.571912 2.584303 2.734711 1.533499 1.595505 1.620553 1.612144 1.750062 1.842498 1.684816 1.454631 1.451852 1.762620 1.375090 1.415719 1.491008 1.609500 1.323480 1.330355 1.428854 1.195631 1.311583 1.613700 2.056458 1.693607 2.295839 1.199734 1.738903 1.382916 1.770190 1.861288 1.702421 1.231206 1.153446 2.470018 1.754685 2.367745 2.009916 1.470566 1.380837 1.737196 2.008011 1.596358 1.689913 1.271899 2.133958 1.599648 1.126224 1.348468 1.151403 1.304720 1.471450 1.545088 1.847567 1.572512 1.887185 0.845387 1.736952 1.522122 1.538215 1.114915 1.962833 1.287247 1.456770 1.479554 1.218604 1.375019 1.699762 2.050564 1.908628 1.448913 1.952523 2.015241 2.036381 1.444808 1.748545 1.649257 1.908000 1.714564 1.733845 1.380684 1.850430 2.182198 2.036020 2.205231 2.554176 1.547787 2.772531 2.121354 1.594661 2.749884 1.856246 2.661883 2.220001 1.929855 2.505732 2.371988 2.129930 3.030629 1.992280 1.905488 2.966746 2.176701 2.808376 2.633530 2.202267 2.480580 2.394668 2.440735 2.369683 2.635087 2.454503 2.903527 2.973108 2.882783 2.834214 2.553023 2.663598 2.969086 2.971604 2.913488 3.070842 3.055414 2.782357 2.754742 2.841474 2.531454 3.013746 2.618134 2.700798 2.667480 2.811952 2.910994 5.123882 5.154493 5.199531 57.413864 57.409616 57.413609 57.406546 57.406190 57.390047 57.397902 57.394623 57.394984 57.402333 57.383696 57.382802 105.845922 105.843242 105.841183 6.835598339226D+02 PT886.500S 2018-03-19T11:35:45.000+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 O O O C C C C C C C C C C C C H H H H H H H H -0.366555 -0.110307 -0.130652 0.259225 0.175748 0.215909 -0.458665 -0.360949 -0.360899 -0.465146 0.027147 0.047151 -0.216458 -0.216467 -0.232268 0.280576 0.263102 0.263103 0.279324 0.242806 0.242807 0.242423 0.379046 0.00000 -9.99655 -9.97587 -9.96055 -9.94674 -9.94672 -9.94598 -9.94320 -9.94310 -9.94267 -9.92459 -1.01347 -0.97602 -0.94693 -0.82414 -0.79333 -0.73429 -0.71233 -0.69990 -0.65458 -0.59601 -0.58304 -0.57068 -0.55829 -0.51354 -0.49031 -0.47182 -0.44731 -0.44385 -0.42320 -0.42214 -0.41034 -0.40422 -0.39506 -0.37678 -0.37402 -0.36466 -0.35895 -0.34497 -0.34097 -0.33212 -0.33039 -0.28771 -0.26588 -0.26446 -0.23767 -0.22743 -0.20244 -0.16312 -0.08068 -0.07736 -0.05194 -0.04301 0.02129 0.05560 0.06697 0.07149 0.08823 0.10349 0.10858 0.11322 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85940 0.95139 0.89775 1.02705 1.14838 1.27846 0.21163 0.36147 0.50081 1.13260 0.85904 0.98676 0.86542 1.28042 1.15553 0.90399 0.36150 0.27746 0.32582 1.13259 0.85906 0.98429 0.86886 1.05896 1.35727 0.92586 0.21246 0.43721 0.33468 1.17441 0.81376 0.75485 0.46174 0.91433 0.91275 0.75235 -0.10767 -0.15523 0.25511 1.17434 0.81393 0.74457 0.49320 0.89292 0.79217 0.92199 -0.12055 0.27831 -0.14285 1.17452 0.81383 0.77736 0.36260 0.91660 0.81049 0.78062 -0.06578 0.01991 0.20297 1.17441 0.81390 0.75591 0.58222 0.90293 0.95249 0.74946 0.12397 0.16472 0.22198 1.17441 0.81402 0.75370 0.54847 0.92238 0.75196 0.92917 0.05149 0.23566 0.16238 1.17441 0.81402 0.75367 0.54847 0.92237 0.75205 0.92915 0.05135 0.23587 0.16233 1.17430 0.81404 0.74584 0.56202 0.89626 0.93986 0.80940 0.09711 0.15964 0.25108 1.17463 0.81379 0.79307 0.39309 0.90457 0.88389 0.67831 0.06588 0.05363 0.17042 1.17459 0.81386 0.78798 0.38097 0.86359 0.91454 0.70454 0.04507 0.04860 0.18084 1.17442 0.81415 0.75730 0.52712 0.91696 0.74558 0.93892 0.01524 0.23625 0.08692 1.17442 0.81415 0.75730 0.52710 0.91696 0.74558 0.93893 0.01529 0.23619 0.08696 1.17443 0.81416 0.75733 0.54360 0.94685 0.74199 0.90957 0.13494 0.23653 -0.03263 0.50759 0.20895 0.51318 0.22773 0.51318 0.22767 0.50387 0.21351 0.51420 0.24513 0.51420 0.24511 0.51436 0.24528 0.47187 0.15094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C H H H H H H H H -0.368639 -0.148542 -0.171240 0.223606 0.151978 0.206888 -0.441996 -0.343649 -0.343689 -0.449549 0.068711 0.085421 -0.212879 -0.212875 -0.226772 0.283465 0.259087 0.259142 0.282623 0.240675 0.240689 0.240362 0.377183 0.00000 -3.60738556e+00 4.13478086e-01 -1.07051847e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.1691 1.0510 -0.0027 9.2291 -101.7996 -94.5270 -78.6253 5.8428 -0.0166 -0.0179 -10.1490 -2.8764 13.0254 5.8428 -0.0166 -0.0179 -198.8741 3.3091 0.0153 -7.0470 23.8049 -0.0684 -11.2142 -4.0913 0.0071 0.0807 -3916.0413 -766.0348 -301.7412 98.2077 -0.3206 60.0662 0.5622 -0.0544 0.3392 -808.8006 -588.3352 -184.8048 -0.0363 -0.1157 2.5409 0 -686.837268 5.046E-9 1.65E-4 -7.5455293,-2.1385214,9.6840507,4.3439566,-0.0123229,-0.0133244 C01 [X(C12H8O3)] -3.6073856 0.4134781 -0.0010705 @ -0.000155019 -0.000159776 0.000014034 -0.000239437 0.000208246 0.000097386 -0.000274252 0.000020994 -0.000238407 0.000049014 -0.000075566 -0.000005535 0.000012514 0.000004499 -0.000009504 0.000095475 0.000224274 -0.000049077 -0.000212500 0.000082661 0.000138832 -0.000006370 -0.000008552 0.000027276 -0.000013236 0.000030695 -0.000026096 -0.000060829 -0.000056052 -0.000214604 0.000350414 -0.000449924 -0.000465014 0.000511700 0.000130468 0.000729263 -0.000004310 -0.000001850 0.000068491 -0.000002967 -0.000003672 -0.000072400 -0.000040806 -0.000000883 0.000001491 0.000040789 -0.000051857 -0.000004141 0.000011730 0.000002444 0.000030381 0.000009689 0.000001699 -0.000032100 0.000034395 -0.000001871 -0.000002514 -0.000011388 -0.000000191 0.000019746 -0.000011590 -0.000001521 -0.000019776 -0.000025514 -0.000001518 0.000000033 -0.000057505 0.000107253 0.000012235 192.12659999999994 AuxInfo=1/0/N:15,13,14,8,9,7,10,5,4,6,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s2s7;s3s10s11;s8;s9;s13s14;s7;s8;s9;s10;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000276203 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,13,14,8,9,7,10,5,4,6,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s2s7;s3s10s11;s8;s9;s13s14;s7;s8;s9;s10;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3862.inp" -scrdir="/scratch/" chk=000276203-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 000276203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000729 0.000164 0.006738 0.002400 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.971804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.3676564256 166 392 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,8,9,7,10,5,4,6,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s2s7;s3s10s11;s8;s9;s13s14;s7;s8;s9;s10;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538352 0.000000 4.785338 2.844810 0.000000 2.465479 3.636803 4.206191 0.000000 2.833173 4.919873 5.703746 1.501398 0.000000 1.388432 4.150762 3.636640 1.488648 2.555923 0.000000 3.712957 2.395876 3.759596 1.371670 2.524437 2.473117 0.000000 3.471710 5.705741 6.536512 2.535881 1.421276 3.419669 3.408771 0.000000 3.467217 5.708682 6.536604 2.535863 1.421290 3.417018 3.411355 2.453011 0.000000 2.385360 3.736788 2.400895 2.519248 3.844770 1.378000 2.916480 4.681324 4.678947 0.000000 4.274913 1.263480 2.454655 2.493450 3.893423 2.887290 1.482309 4.746905 4.748945 2.579202 0.000000 3.733008 2.464874 1.269469 2.937342 4.434295 2.468630 2.606045 5.295621 5.294399 1.459233 1.563060 0.000000 4.478321 7.000646 7.927293 3.833393 2.457714 4.681232 4.688014 1.413322 2.828560 6.001108 6.089355 6.676554 0.000000 4.474876 7.003034 7.927379 3.833390 2.457732 4.679320 4.689888 2.828571 1.413330 5.999277 6.090943 6.675598 2.447316 0.000000 4.905439 7.568730 8.540471 4.341530 2.840134 5.199991 5.214380 2.450973 2.450969 6.563702 6.662892 7.271192 1.414067 1.414064 0.000000 4.616089 2.637019 4.645118 2.154648 2.775661 3.483677 1.094990 3.502568 3.507200 4.011349 2.206109 3.589421 4.611892 4.615392 5.080247 0.000000 3.646574 5.515469 6.262789 2.742694 2.181492 3.472016 3.445791 1.095637 3.445363 4.557821 4.600062 5.092666 2.180334 3.924186 3.444150 3.609239 0.000000 3.639084 5.520845 6.262995 2.742694 2.181529 3.467457 3.450315 3.445378 1.095642 4.553557 4.603798 5.090450 3.924180 2.180323 3.444138 3.617163 4.349819 0.000000 2.623744 4.645871 2.677085 3.510846 4.706659 2.150755 4.009551 5.472509 5.469411 1.093423 3.576318 2.202277 6.735488 6.733000 7.286428 5.104504 5.321216 5.315644 0.000000 5.240532 7.721041 8.653771 4.708987 3.447551 5.492061 5.499875 2.174843 3.923705 6.764490 6.853049 7.432847 1.095152 3.440948 2.180178 5.385714 2.506166 5.019316 7.458649 0.000000 5.235314 7.724866 8.653902 4.708976 3.447570 5.489168 5.502697 3.923716 2.174850 6.761603 6.855541 7.431313 3.440953 1.095153 2.180182 5.391015 5.019322 2.506142 7.454661 4.347941 0.000000 5.880528 8.621543 9.635055 5.436723 3.935329 6.266597 6.286176 3.443079 3.443077 7.636672 7.743829 8.365878 2.179765 2.179760 1.095202 6.089323 4.348701 4.348686 8.328015 2.512514 2.512519 0.000000 0.996390 5.934399 5.582321 2.463871 2.262165 1.972129 3.828575 2.784839 2.779985 3.219681 4.693142 4.439994 3.608877 3.605174 3.957663 4.558595 3.171075 3.163611 3.596827 4.401781 4.396403 4.905177 0.000000 C12H8O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,13,14,8,9,7,10,5,4,6,11,12,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s4;s5;s5;s6;s2s7;s3s10s11;s8;s9;s13s14;s7;s8;s9;s10;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4246897 0.3365201 0.3018432 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= 5671 NPrTT= 29742 LenC2= 5194 LenP2D= 18017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.84D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.559117377356 -686.534737299632 0.024380077724 -686.363243495578 0.171493804054 -685.428662283758 0.934581211820 -685.428625506580 0.000036777178 -685.659784159249 -0.231158652669 -685.760005699100 -0.100221539851 -683.149078168458 2.610927530642 -686.630908382572 -3.481830214114 -686.737734983637 -0.106826601065 -686.811891728701 -0.074156745065 -686.822878772061 -0.010987043360 -686.836028719743 -0.013149947682 -686.837055750134 -0.001027030390 -686.837235435455 -0.000179685321 -686.837254092569 -0.000018657114 -686.837265640797 -0.000011548228 -686.837269026039 -0.000003385242 -686.837269377925 -0.000000351886 -686.837269398063 -0.000000020138 -686.837269403206 -0.000000005143 -686.837269404203 -0.000000000997 -686.837269404239 -0.000000000035 -686.837269404269 -0.000000000030 -686.837269404 24 6.835598189731e+02 -3.354993235760e+03 1.108228490957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 7.56D+02 1.67D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 3.71D+02 4.77D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 7.44D-01 1.09D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 7.52D-04 3.48D-03. 60 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 1.99D-07 6.26D-05. 14 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 1.51D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 4.29D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.067 7.721 108.148 -0.011 0.086 95.587 468.448 39.648 241.667 -0.019 0.187 189.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.700S 2018-03-19T11:40:38.000+01:00 -18.83046 -18.78180 -18.76502 -10.01475 -10.00687 -9.99655 -9.97587 -9.96055 -9.94674 -9.94672 -9.94598 -9.94320 -9.94310 -9.94267 -9.92459 -1.01347 -0.97603 -0.94693 -0.82414 -0.79333 -0.73429 -0.71233 -0.69990 -0.65458 -0.59601 -0.58304 -0.57068 -0.55829 -0.51354 -0.49031 -0.47182 -0.44731 -0.44385 -0.42320 -0.42214 -0.41034 -0.40422 -0.39506 -0.37678 -0.37402 -0.36466 -0.35895 -0.34497 -0.34097 -0.33212 -0.33039 -0.28771 -0.26588 -0.26446 -0.23767 -0.22743 -0.20244 -0.16312 -0.08068 -0.07736 -0.05194 -0.04301 0.02129 0.05560 0.06696 0.07149 0.08823 0.10349 0.10858 0.11322 0.12197 0.12757 0.13731 0.14698 0.16058 0.17473 0.18048 0.18315 0.20748 0.21861 0.22185 0.24370 0.25009 0.25630 0.27053 0.27336 0.27660 0.28518 0.29803 0.30525 0.31738 0.32161 0.32320 0.33417 0.34433 0.34613 0.35873 0.36661 0.36916 0.37377 0.38502 0.39276 0.40725 0.41469 0.41709 0.43308 0.44234 0.45290 0.46764 0.47469 0.48089 0.49291 0.51155 0.51534 0.53163 0.53895 0.57043 0.57879 0.58359 0.61093 0.62405 0.64210 0.68915 0.68959 0.71377 0.72157 0.73622 0.73648 0.77173 0.77910 0.80563 0.81284 0.85488 0.88384 0.88684 0.90260 0.91403 0.93772 0.97109 0.97996 0.99824 1.00121 1.02748 1.06266 1.07806 1.10945 1.12731 1.14929 1.21258 1.26257 1.28287 1.35218 1.46958 1.63687 1.67093 1.74260 22.21853 22.39628 22.49109 22.51502 22.52464 22.53468 22.56917 22.61625 22.63054 22.66772 22.71528 22.73832 41.48438 41.52404 41.54951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C H H H H H H H H -0.368640 -0.148545 -0.171243 0.223643 0.151942 0.206891 -0.442028 -0.343640 -0.343674 -0.449540 0.068707 0.085417 -0.212875 -0.212872 -0.226761 0.283458 0.259086 0.259140 0.282625 0.240673 0.240687 0.240358 0.377188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C 0.008548 -0.148545 -0.171243 0.223643 0.151942 0.206891 -0.158570 -0.084553 -0.084534 -0.166915 0.068707 0.085417 0.027798 0.027815 0.013597 0.00000 3.61445970e+00 3.46551359e-01 -3.59165962e-05 2.14067201e+02 7.72092892e+00 1.08148315e+02 -1.12243386e-02 8.64598827e-02 9.55872469e+01 -56.7978 -8.9844 0.0006 0.0007 0.0008 2.4799 6.4022 47.2297 75.0695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.7553 47.2150 75.0693 83.7107 167.6239 220.2978 237.0226 260.1671 332.9951 364.5042 392.6281 429.4961 437.4312 469.3922 485.3883 510.4920 548.5298 611.8367 631.5978 644.0197 689.6979 704.0411 715.4767 760.4164 768.7833 789.9277 857.8554 868.5684 900.7223 928.5505 955.2899 980.9609 986.9689 1004.6327 1029.9048 1079.8435 1133.6506 1155.9291 1177.5619 1190.8276 1200.9787 1237.8251 1255.1719 1287.3455 1312.9412 1366.0701 1367.9355 1427.8382 1476.2673 1539.3585 1580.7399 1582.0770 1589.5857 1608.4004 1650.7053 3133.9207 3138.0513 3148.6681 3156.7864 3158.7382 3173.0055 3178.9997 3464.7433 4.2717 9.3922 5.7060 6.3803 6.3539 5.3835 7.3339 4.6141 14.3222 7.1156 2.8296 10.0771 3.0994 2.7749 4.2651 1.5569 6.5046 6.4549 4.0958 6.7634 7.1551 1.8435 8.9011 2.1117 2.2145 3.1345 1.2416 1.5206 1.8638 1.3859 4.8483 1.3846 6.2908 1.3182 2.0639 1.6205 3.9423 1.5228 1.0538 1.1364 2.6415 2.4928 2.4321 2.1800 1.3828 3.1579 6.4876 2.1798 2.2886 9.9412 5.8390 11.4006 7.3404 6.3544 7.4918 1.0855 1.0884 1.0927 1.0936 1.0968 1.1018 1.0928 1.0651 0.0081 0.0123 0.0189 0.0263 0.1052 0.1539 0.2428 0.1840 0.9357 0.5570 0.2570 1.0952 0.3494 0.3602 0.5920 0.2391 1.1531 1.4237 0.9627 1.6528 2.0053 0.5384 2.6846 0.7194 0.7711 1.1524 0.5383 0.6759 0.8909 0.7041 2.6068 0.7850 3.6105 0.7839 1.2898 1.1133 2.9851 1.1988 0.8610 0.9494 2.2447 2.2504 2.2576 2.1286 1.4044 3.4721 7.1527 2.6183 2.9387 13.8794 8.5963 16.8125 10.9279 9.6853 12.0275 6.2813 6.3146 6.3829 6.4208 6.4479 6.5360 6.5068 7.5334 0.0094 0.4622 0.5890 2.0651 1.5563 2.5214 1.0455 5.7842 2.4312 2.1317 0.1641 7.8944 1.2304 14.8122 19.7065 80.3244 5.3360 0.0640 3.1754 0.0208 6.1364 42.8791 0.0088 70.8809 0.0440 10.0212 0.4128 48.1214 3.7188 2.2819 2.2875 0.2052 3.5784 0.0709 9.1293 6.8460 1.4894 151.8073 0.0105 6.9064 26.2808 15.4194 63.2555 56.4707 0.5113 188.5211 0.0736 10.7220 5.5060 297.4447 1.7520 25.2015 38.5495 12.5927 39.6903 0.8427 0.0068 7.4814 0.5628 20.6561 17.8412 1.0647 205.1790 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.12 -0.01 -0.23 -0.02 0.01 0.23 -0.02 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.01 -0.01 -0.22 -0.01 0.01 0.22 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.19 -0.02 -0.40 -0.02 0.02 0.40 -0.02 0.00 0.00 0.16 -0.01 -0.39 -0.01 0.01 0.39 -0.01 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 0.52 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.13 0.10 -0.03 -0.01 -0.10 0.03 -0.01 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.18 0.10 -0.03 0.11 -0.10 0.03 0.11 0.00 0.00 0.17 0.00 0.00 -0.15 0.17 -0.05 -0.05 -0.17 0.05 -0.05 0.00 0.00 0.08 0.17 -0.05 0.15 -0.17 0.05 0.15 0.00 0.00 0.25 0.00 0.00 -0.34 0.15 -0.18 0.00 -0.17 0.05 0.00 0.02 0.14 0.00 -0.01 -0.17 0.00 -0.01 -0.17 0.00 0.08 -0.12 0.00 -0.09 -0.11 0.00 -0.01 -0.07 0.00 -0.01 -0.07 0.00 0.09 -0.02 0.00 -0.09 0.00 0.00 0.01 0.04 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.01 0.31 0.00 -0.16 -0.15 0.00 -0.01 -0.14 0.00 -0.01 -0.14 0.00 0.17 0.01 0.00 0.01 0.27 0.00 0.01 0.27 0.00 0.02 0.52 0.00 0.13 -0.24 0.00 0.00 0.00 0.10 0.00 0.00 0.37 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.29 0.13 0.03 -0.10 -0.13 -0.03 -0.10 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.01 0.13 0.03 0.05 -0.13 -0.03 0.05 0.00 0.00 0.13 0.00 0.00 -0.40 0.23 0.05 -0.16 -0.23 -0.05 -0.16 0.00 0.00 0.19 0.24 0.06 0.11 -0.24 -0.05 0.11 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 0.30 0.00 0.00 0.06 0.00 0.00 0.25 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 -0.15 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.57 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.49 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 0.39 0.11 -0.01 -0.16 -0.11 0.01 -0.16 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 0.04 0.12 -0.02 0.00 -0.12 0.02 0.00 0.00 0.00 0.07 0.00 0.00 0.54 0.21 -0.02 -0.22 -0.21 0.02 -0.22 0.00 0.00 0.06 0.22 -0.03 0.05 -0.22 0.03 0.05 0.00 0.00 0.17 0.00 0.00 0.07 0.26 -0.07 0.00 0.12 -0.06 0.00 0.19 -0.05 0.00 -0.04 0.02 0.00 -0.12 0.06 0.00 0.10 0.05 0.00 0.08 -0.04 0.00 -0.21 0.09 -0.03 -0.21 0.09 0.03 0.12 0.05 0.00 0.13 -0.06 0.00 0.18 -0.03 0.00 -0.23 0.02 -0.02 -0.23 0.03 0.02 -0.27 -0.04 0.00 0.17 0.00 0.00 -0.26 0.13 0.00 -0.26 0.13 0.00 0.05 0.02 0.00 -0.20 0.01 -0.01 -0.20 0.01 0.01 -0.27 -0.13 0.00 0.21 -0.23 0.00 0.05 -0.17 0.00 -0.14 0.03 0.00 -0.03 0.03 0.00 -0.01 -0.09 0.00 0.03 0.13 0.00 -0.01 -0.11 0.00 -0.03 -0.09 0.00 0.05 0.26 0.00 0.06 0.26 -0.01 0.00 -0.04 0.00 -0.06 -0.03 0.00 -0.03 -0.01 0.00 0.05 0.05 0.00 0.05 0.05 -0.01 0.04 -0.22 0.00 -0.07 -0.11 0.00 0.07 0.39 0.00 0.07 0.39 0.00 0.04 -0.03 0.00 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