Gaussian 09 GINC-KIMIK2032 CBGUSER 000200278 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.17869999999994 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s11;s11;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32753.inp" -scrdir="/scratch/" chk=000200278.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 000200278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 5 11 4 6 13 4 5 7 8 6 14 9 15 10 16 10 19 20 12 17 18 21 22 23 1.7266 1.8341 1.4102 1.4065 1.0009 1.437 1.4389 1.4068 1.408 1.386 1.0783 1.385 1.0889 1.3845 1.0843 1.4193 1.0885 1.0894 1.5129 1.1049 1.1043 1.0991 1.0992 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 4 4 6 4 4 5 2 2 3 1 1 3 2 2 5 3 3 9 4 4 10 7 7 10 8 8 9 1 1 1 12 12 17 11 11 11 21 21 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 13 13 5 7 7 3 8 8 3 6 6 5 14 14 9 15 15 10 16 16 10 19 19 9 20 20 12 17 18 17 18 18 21 22 23 22 23 23 102.3787 108.4795 125.5867 125.9278 106.582 119.143 134.2747 107.5819 130.368 122.0501 126.4999 125.0925 108.3301 109.0261 121.7996 129.1734 118.5954 119.7957 121.6071 117.0599 121.1247 121.8153 121.5216 119.9782 118.4999 121.629 119.8233 118.5476 106.2315 109.6774 109.6973 111.9572 111.9152 107.3595 112.2076 112.1842 110.946 107.1234 107.0301 107.045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 6 6 13 13 4 4 13 13 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 1 1 3 3 3 3 15 15 4 4 16 16 7 7 19 19 1 1 1 17 17 17 18 18 18 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 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 11 11 11 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 6 12 17 18 3 8 3 8 5 14 5 14 2 8 2 8 1 6 1 6 9 15 9 15 10 16 10 16 2 14 2 14 10 19 10 19 9 20 9 20 8 20 8 20 21 22 23 21 22 23 21 22 23 78.0777 -105.5021 -176.588 -55.41 62.2734 0.182 -179.7783 -178.9694 1.0703 -0.1207 -179.8014 179.0271 -0.6536 -0.1727 179.7916 179.664 -0.3717 177.0155 0.1006 -2.7852 -179.7001 0.3344 -179.1812 -179.8842 0.6002 -179.8999 0.0163 0.1447 -179.939 -176.9587 2.6912 0.0104 179.6604 -0.0919 -179.905 179.4145 -0.3986 0.1089 179.9798 -179.8068 0.0642 -0.139 179.9885 179.6768 -0.1957 -60.2294 60.4288 -179.8987 -179.9321 -59.2739 60.3986 59.4739 -179.8679 -60.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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= 4851 NPrTT= 24155 LenC2= 4530 LenP2D= 15386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.11D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00594 0.01195 0.01581 0.01706 0.01738 0.01776 0.01836 0.01954 0.01987 0.02039 0.02077 0.02141 0.02155 0.02189 0.04411 0.04888 0.05182 0.05656 0.05771 0.10431 0.13558 0.14522 0.15757 0.15998 0.16000 0.16000 0.16000 0.16002 0.16012 0.16253 0.17251 0.21978 0.22431 0.22642 0.23281 0.23912 0.24553 0.24884 0.25484 0.29285 0.31355 0.33169 0.33260 0.33775 0.33935 0.33980 0.34899 0.34966 0.35068 0.35475 0.35567 0.36338 0.37891 0.41469 0.41675 0.42511 0.43828 0.44696 0.46710 0.47053 0.47600 0.49748 RFO step: Lambda=-4.37888138D-07. 1 2 3 0.00279815 0.00000418 0.00000000 0.00000230 0.00000060 0.00000060 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 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.43117 3.62069 2.65231 2.64679 1.92308 2.72134 2.74467 2.68074 2.66913 2.63735 2.05549 2.66090 2.07052 2.66426 2.07095 2.69699 2.07054 2.07064 2.90004 2.08349 2.08332 2.08787 2.08729 2.08962 1.74914 1.90888 2.18680 2.18743 1.86633 2.08067 2.33617 1.87102 2.27812 2.13404 2.21720 2.19194 1.87337 1.90516 2.12630 2.25172 2.07296 2.09443 2.11570 2.04801 2.12571 2.10946 2.11438 2.09071 2.07808 2.11627 2.08357 2.08333 1.90072 1.87281 1.87216 1.95367 1.95557 1.90528 1.94215 1.94001 1.92159 1.88752 1.88420 1.88647 1.41101 -1.77507 -3.06069 -0.94271 1.10260 0.00479 -3.14051 -3.12368 0.01420 -0.00140 -3.13857 3.12706 -0.01011 -0.00623 3.13870 3.13080 -0.00746 3.10912 0.00542 -0.02695 -3.13065 0.00713 -3.12064 -3.14052 0.01489 -3.13559 0.00498 0.00181 -3.14081 -3.10695 0.02981 -0.00256 3.13421 -0.00156 -3.13834 3.12604 -0.01074 0.00398 3.14157 -3.13659 0.00099 -0.00420 3.14140 3.13262 -0.00497 -1.04813 1.05678 -3.13654 -3.11600 -1.01109 1.07878 1.02009 3.12501 -1.06831 -0.00028 0.00009 -0.00003 0.00001 0.00006 0.00000 0.00005 0.00005 0.00004 0.00004 0.00003 0.00002 0.00004 0.00002 0.00004 0.00008 0.00001 0.00002 -0.00012 0.00003 0.00003 0.00004 0.00005 0.00004 0.00006 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00008 -0.00006 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00003 0.00006 0.00004 -0.00004 -0.00004 -0.00006 0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00005 0.00015 -0.00006 0.00004 -0.00003 0.00004 0.00006 -0.00007 0.00000 -0.00007 0.00000 -0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00034 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00011 -0.00001 -0.00004 0.00005 0.00002 -0.00007 0.00005 -0.00003 0.00004 -0.00001 -0.00013 0.00008 0.00006 -0.00003 -0.00002 0.00006 0.00009 -0.00011 0.00002 0.00002 -0.00011 0.00009 -0.00004 0.00008 -0.00004 0.00002 0.00009 -0.00011 0.00004 0.00011 -0.00002 0.00003 0.00004 -0.00020 0.00007 0.00019 0.00025 -0.00011 -0.00018 -0.00023 0.00049 0.00063 -0.00088 -0.00075 -0.00094 -0.00056 -0.00029 -0.00023 0.00004 0.00053 0.00056 0.00020 0.00023 0.00037 0.00013 0.00022 -0.00002 0.00007 -0.00005 0.00025 0.00013 0.00003 0.00001 -0.00016 -0.00019 -0.00032 -0.00023 -0.00001 0.00007 -0.00040 -0.00043 -0.00029 -0.00032 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00005 -0.00007 -0.00001 0.00000 -0.00003 -0.00002 0.00008 0.00011 0.00010 -0.00010 -0.00007 -0.00008 0.00012 0.00015 0.00014 -0.00074 0.00044 -0.00010 -0.00007 0.00015 -0.00003 0.00014 0.00007 0.00005 0.00012 0.00008 0.00003 0.00011 0.00002 0.00011 0.00020 0.00003 0.00005 -0.00035 0.00009 0.00008 0.00013 0.00013 0.00011 0.00005 -0.00003 0.00005 0.00000 0.00011 -0.00001 -0.00009 0.00000 -0.00008 0.00008 -0.00010 0.00035 -0.00026 0.00016 -0.00026 0.00009 0.00000 -0.00012 0.00013 -0.00004 -0.00010 0.00015 -0.00002 0.00006 -0.00004 0.00000 0.00006 -0.00007 0.00015 -0.00013 -0.00045 0.00031 0.00028 -0.00021 0.00021 0.00034 0.00011 -0.00020 -0.00016 -0.00034 0.00245 0.00244 -0.00249 -0.00210 -0.00264 0.00211 0.00080 0.00112 -0.00019 -0.00116 -0.00045 -0.00017 0.00054 -0.00222 -0.00104 -0.00128 -0.00010 0.00153 0.00153 0.00040 0.00040 -0.00003 -0.00056 0.00122 0.00068 0.00173 0.00095 0.00025 -0.00053 -0.00025 -0.00103 -0.00026 -0.00104 0.00000 -0.00016 0.00054 0.00038 -0.00028 -0.00037 0.00049 0.00040 0.00016 0.00025 0.00032 0.00041 0.00010 0.00022 0.00009 -0.00002 0.00009 -0.00003 -0.00019 -0.00007 -0.00020 -0.00150 0.00044 -0.00005 0.00008 0.00008 0.00001 0.00010 0.00011 0.00011 0.00005 0.00008 -0.00004 0.00011 -0.00004 0.00008 0.00020 0.00002 0.00005 -0.00069 0.00011 0.00011 0.00015 0.00017 0.00010 0.00016 -0.00004 0.00001 0.00004 0.00013 -0.00009 -0.00004 -0.00003 -0.00004 0.00006 -0.00022 0.00043 -0.00020 0.00013 -0.00028 0.00014 0.00009 -0.00023 0.00015 -0.00002 -0.00021 0.00024 -0.00006 0.00014 -0.00008 0.00002 0.00016 -0.00017 0.00020 -0.00002 -0.00047 0.00034 0.00032 -0.00041 0.00028 0.00053 0.00036 -0.00031 -0.00034 -0.00057 0.00295 0.00308 -0.00337 -0.00286 -0.00358 0.00155 0.00051 0.00089 -0.00015 -0.00063 0.00011 0.00003 0.00076 -0.00185 -0.00091 -0.00106 -0.00012 0.00160 0.00148 0.00065 0.00052 0.00001 -0.00056 0.00105 0.00049 0.00141 0.00072 0.00024 -0.00046 -0.00065 -0.00146 -0.00055 -0.00135 -0.00002 -0.00016 0.00055 0.00041 -0.00025 -0.00035 0.00044 0.00034 0.00015 0.00025 0.00028 0.00039 0.00019 0.00034 0.00020 -0.00012 0.00003 -0.00011 -0.00007 0.00008 -0.00006 3.42967 3.62113 2.65227 2.64687 1.92316 2.72134 2.74477 2.68085 2.66924 2.63740 2.05557 2.66086 2.07062 2.66422 2.07102 2.69719 2.07057 2.07069 2.89935 2.08360 2.08342 2.08802 2.08746 2.08972 1.74930 1.90884 2.18680 2.18747 1.86646 2.08058 2.33613 1.87099 2.27808 2.13411 2.21698 2.19237 1.87317 1.90529 2.12602 2.25186 2.07305 2.09421 2.11585 2.04799 2.12550 2.10970 2.11432 2.09085 2.07801 2.11629 2.08373 2.08316 1.90092 1.87278 1.87169 1.95401 1.95589 1.90487 1.94242 1.94054 1.92195 1.88721 1.88386 1.88590 1.41396 -1.77199 -3.06406 -0.94556 1.09902 0.00634 -3.14001 -3.12278 0.01406 -0.00202 -3.13846 3.12709 -0.00934 -0.00807 3.13779 3.12974 -0.00758 3.11072 0.00689 -0.02630 -3.13012 0.00714 -3.12120 -3.13946 0.01538 -3.13418 0.00569 0.00205 -3.14127 -3.10760 0.02835 -0.00310 3.13285 -0.00158 -3.13850 3.12659 -0.01033 0.00374 3.14122 -3.13615 0.00133 -0.00405 -3.14153 3.13290 -0.00458 -1.04795 1.05711 -3.13634 -3.11612 -1.01106 1.07867 1.02002 3.12508 -1.06837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000039 0.009461 0.002797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.238933e-07 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 2 2 3 3 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 5 11 4 6 13 4 5 7 8 6 14 9 15 10 16 10 19 20 12 17 18 21 22 23 1.8157 1.916 1.4035 1.4006 1.0176 1.4401 1.4524 1.4186 1.4124 1.3956 1.0877 1.4081 1.0957 1.4099 1.0959 1.4272 1.0957 1.0957 1.5346 1.1025 1.1024 1.1049 1.1045 1.1058 -DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 4 4 6 4 4 5 2 2 3 1 1 3 2 2 5 3 3 9 4 4 10 7 7 10 8 8 9 1 1 1 12 12 17 11 11 11 21 21 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 13 13 5 7 7 3 8 8 3 6 6 5 14 14 9 15 15 10 16 16 10 19 19 9 20 20 12 17 18 17 18 18 21 22 23 22 23 23 100.2183 109.3708 125.2943 125.3303 106.933 119.2135 133.8528 107.2013 130.5266 122.2717 127.0364 125.5889 107.3362 109.1574 121.8279 129.0141 118.772 120.0023 121.2209 117.3426 121.7941 120.8633 121.1452 119.7889 119.0654 121.2533 119.38 119.3663 108.9032 107.3039 107.2669 111.9371 112.0462 109.1643 111.2767 111.1544 110.0989 108.1472 107.9567 108.0867 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D50 D51 D52 D53 11 11 5 5 5 6 6 13 13 4 4 13 13 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 1 1 3 3 3 3 15 15 4 4 16 16 7 7 19 19 1 1 1 17 17 17 18 18 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 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 5 5 11 11 11 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 6 12 17 18 3 8 3 8 5 14 5 14 2 8 2 8 1 6 1 6 9 15 9 15 10 16 10 16 2 14 2 14 10 19 10 19 9 20 9 20 8 20 8 20 21 22 23 21 22 23 21 22 80.8449 -101.7039 -175.3648 -54.0132 63.1743 0.2744 -179.9382 -178.9735 0.8139 -0.08 -179.8268 179.1676 -0.5792 -0.3568 179.8344 179.3815 -0.4274 178.1393 0.3104 -1.5439 -179.3728 0.4088 -178.7997 -179.9384 0.853 -179.656 0.2851 0.1038 -179.9551 -178.0153 1.7079 -0.1464 179.5767 -0.0894 -179.8138 179.1091 -0.6153 0.2282 179.9987 -179.7134 0.057 -0.2405 -180.011 179.4858 -0.2846 -60.0537 60.549 -179.7104 -178.5338 -57.9312 61.8095 58.447 179.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.17869999999994 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22743 0.97688 1.00820 1.06702 0.85299 1.79447 1.80867 1.79504 0.21129 0.20911 0.21160 0.65378 0.83403 0.65623 0.37742 0.81916 0.50690 1.15912 0.83117 0.82675 0.72000 0.98868 0.99096 1.14362 0.14798 0.15677 0.44839 1.17430 0.81386 0.75525 0.39659 0.88811 0.93021 0.81423 -0.24886 -0.07272 0.19015 1.17434 0.81396 0.76062 0.30683 0.94607 0.81013 0.83494 -0.06387 0.00221 0.19080 1.17419 0.81401 0.73025 0.63128 0.88943 0.90713 0.87287 -0.03420 0.10798 0.25115 1.17440 0.81413 0.75986 0.47930 0.80627 0.96245 0.81761 0.09742 0.14262 0.23765 1.17434 0.81402 0.75174 0.53550 0.93282 0.92604 0.77728 0.14414 0.11304 0.23451 1.17430 0.81414 0.74804 0.50938 0.90964 0.93814 0.80297 0.10139 0.10402 0.24577 1.17437 0.81415 0.75282 0.51194 0.90749 0.93562 0.78302 -0.02009 0.14923 0.24192 1.17438 0.81417 0.75457 0.51153 0.92773 0.91359 0.77944 0.12811 -0.03358 0.24336 1.17429 0.81423 0.72067 0.74362 0.89371 0.93283 0.83703 0.12961 0.24879 0.12832 1.17420 0.81439 0.72460 0.67022 0.87788 0.91949 0.92903 0.13004 0.19268 0.23266 0.50127 0.19653 0.51690 0.20319 0.51686 0.23308 0.51990 0.24673 0.51091 0.22810 0.51097 0.22999 0.51961 0.25552 0.51907 0.25559 0.51105 0.25868 0.51069 0.25803 0.51215 0.26430 0.9177 -2.0616 -1.5829 2.7565 -71.8127 -63.8247 -84.0235 -4.6714 2.8157 -1.4192 1.4076 9.3956 -10.8032 -4.6714 2.8157 -1.4192 94.5964 -12.8502 -17.5402 43.3973 6.6722 -24.9484 26.0125 6.9908 -3.1729 0.0044 -2507.5129 -636.8495 -248.1741 25.1592 65.4120 30.9901 49.8147 76.2032 68.0813 -529.8020 -503.2920 -184.9982 15.6229 12.2970 15.4234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s11;s11;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039157 0.000000 2.929693 2.288929 0.000000 4.096828 1.403545 1.440069 0.000000 1.815698 2.278697 1.452417 2.324150 0.000000 2.862510 1.400619 2.294626 2.288171 1.395625 0.000000 3.554679 3.624967 1.418585 2.465823 2.641361 3.698042 0.000000 5.382374 2.557596 2.498170 1.412442 3.677699 3.673827 2.886932 0.000000 4.952395 4.180676 2.432689 2.799286 3.851203 4.656744 1.408086 2.472338 0.000000 5.709399 3.769822 2.829124 2.410810 4.250286 4.646820 2.469478 1.409864 1.427184 0.000000 1.915985 4.839391 3.658880 4.792754 2.863921 3.810460 4.042848 5.952458 5.338866 6.158424 0.000000 2.816251 6.320482 5.042954 6.266832 4.237253 5.205425 5.222101 7.406622 6.521490 7.493601 1.534636 0.000000 4.962615 1.017648 3.272762 2.157785 3.256447 2.155425 4.553431 2.919486 4.937825 4.282731 5.730470 7.210853 0.000000 3.200115 2.179850 3.360926 3.317706 2.245477 1.087720 4.744963 4.660674 5.742699 5.708132 4.132713 5.395658 2.564481 0.000000 3.284660 4.472093 2.183412 3.462664 2.974373 4.253907 1.095670 3.982511 2.186912 3.467761 3.676226 4.606410 5.451674 5.211942 0.000000 6.291590 2.905023 3.497020 2.197057 4.518354 4.224327 3.982809 1.095899 3.467947 2.184931 6.862832 8.352153 2.880221 5.084572 5.078373 0.000000 2.478553 4.785982 3.284470 4.450648 2.945342 4.023752 3.380517 5.428995 4.560146 5.449899 1.102533 2.198841 5.711151 4.581286 3.000954 6.382108 0.000000 2.477967 4.631712 3.956507 4.829677 3.030561 3.596612 4.602316 6.030636 5.825088 6.436118 1.102445 2.200131 5.402537 3.734403 4.455134 6.824068 1.796941 0.000000 5.661597 5.275384 3.429228 3.894694 4.787362 5.699478 2.171680 3.452466 1.095685 2.180994 5.933710 6.959170 6.028695 6.779663 2.520416 4.357293 5.068157 6.528047 0.000000 6.793869 4.701263 3.924644 3.409075 5.344281 5.683713 3.452101 2.168903 2.184319 1.095734 7.187487 8.498687 5.075743 6.726630 4.361688 2.509656 6.421620 7.461878 2.496820 0.000000 3.002841 6.630269 5.616405 6.777017 4.583927 5.380208 5.974841 8.017947 7.330025 8.237116 2.192338 1.104854 7.463473 5.360329 5.408683 8.920867 3.117943 2.553938 7.838502 9.279319 0.000000 3.005567 6.736511 5.165557 6.511272 4.527664 5.672315 5.096302 7.575042 6.373522 7.492528 2.190565 1.104546 7.686666 5.978045 4.295724 8.585983 2.547167 3.117509 6.675249 8.466155 1.789109 0.000000 3.815318 6.980825 5.730967 6.895026 5.037421 5.946877 5.835400 7.958863 7.037353 7.999097 2.178107 1.105779 7.838964 6.136463 5.233475 8.882298 2.556086 2.553827 7.412954 8.955682 1.787949 1.789173 0.000000 1.5595973 0.5026033 0.4106197 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= 149 149 149 149 149 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= 4851 NPrTT= 24155 LenC2= 4514 LenP2D= 15260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.68D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.573064549119 -839.630012097402 -0.056947548283 -839.748765604674 -0.118753507272 -839.452231764563 0.296533840111 -839.756364454438 -0.304132689876 -839.790399617161 -0.034035162723 -839.790546069816 -0.000146452654 -839.790566190386 -0.000020120571 -839.790569966445 -0.000003776059 -839.790629918031 -0.000059951586 -839.790629979423 -0.000000061392 -839.790629944716 0.000000034707 -839.790630058310 -0.000000113594 -839.790630065210 -0.000000006901 -839.790630065361 -0.000000000151 -839.790630065382 -0.000000000022 -839.790630065387 -0.000000000005 -839.790630065 17 8.370052710943e+02 -3.457138493132e+03 1.038104693739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61056537e-01 -8.11111686e-01 -6.22779800e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026592095 0.007959519 0.031781038 -0.010344574 0.020255265 0.001428385 0.006829209 -0.011800786 -0.000925552 -0.002788071 -0.006827061 0.000263591 0.021210191 -0.010050774 -0.005498773 0.013680551 -0.003738636 -0.003180793 -0.013207467 0.000944980 0.002934829 -0.006073411 -0.015536403 0.002415877 0.011610037 0.008140302 -0.003236390 0.007695818 0.015083023 -0.002709907 0.000073199 0.001901274 -0.019802056 -0.012498894 0.007241990 -0.004045077 0.007552609 -0.013308198 -0.000778548 -0.004100048 -0.005193083 0.001364473 -0.003004136 0.003662818 0.000979030 0.006435786 -0.004570476 -0.001333365 -0.000579492 0.000468610 0.000991166 -0.000542141 -0.000468167 0.001014123 0.001011633 0.004916628 -0.000449322 0.004304767 0.000833410 -0.001090447 -0.001297331 -0.003878597 0.001984173 0.002372606 0.002812952 0.002462320 -0.001748748 0.001151410 -0.004568777 0.031781038 0.008854833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.799115497759 -839.799130732507 -0.000015234747 -839.799129019039 0.000001713467 -839.799131278366 -0.000002259327 -839.799131328589 -0.000000050223 -839.799131334746 -0.000000006157 -839.799131335663 -0.000000000918 -839.799131335699 -0.000000000035 -839.799131335697 0.000000000002 -839.799131336 9 8.364143607772e+02 -3.432338793554e+03 1.026072619400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -88.070088 -14.048304 -9.940056 -9.938335 -9.917546 -9.916678 -9.906865 -9.904940 -9.901056 -9.899119 -9.896418 -9.889893 -7.670857 -5.694376 -5.689541 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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 -88.07009 -14.04830 -9.94006 -9.93834 -9.91755 -9.91668 -9.90686 -9.90494 -9.90106 -9.89912 -9.89642 -9.88989 -7.67086 -5.69438 -5.68954 -5.67947 -0.90108 -0.76299 -0.73464 -0.70088 -0.66832 -0.65667 -0.62706 -0.56588 -0.54454 -0.53487 -0.49914 -0.48482 -0.43683 -0.42133 -0.40272 -0.39491 -0.38403 -0.38037 -0.37734 -0.35746 -0.33924 -0.32138 -0.31614 -0.30987 -0.29864 -0.29510 -0.27801 -0.24168 -0.20247 -0.18815 -0.17953 -0.04620 -0.01157 -0.00208 0.03219 0.04542 0.06734 0.10053 0.10664 0.11045 0.11497 0.12490 0.13479 0.15079 0.15473 0.16063 0.16900 0.17940 0.18038 0.19599 0.20431 0.21099 0.22122 0.23434 0.25295 0.25990 0.27774 0.28506 0.28853 0.29136 0.29840 0.30942 0.31645 0.33760 0.34418 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97788 1.00788 1.07189 0.87329 1.79271 1.80869 1.79382 0.21188 0.20949 0.21215 0.62585 0.82893 0.63396 0.41722 0.85847 0.53006 1.15913 0.83117 0.82664 0.72354 0.99083 0.98827 1.14173 0.14994 0.16170 0.44105 1.17433 0.81390 0.75418 0.42233 0.88139 0.92647 0.81218 -0.24796 -0.07573 0.18878 1.17433 0.81397 0.76080 0.30685 0.94155 0.81202 0.83858 -0.07177 -0.00166 0.18629 1.17430 0.81404 0.72470 0.65856 0.85777 0.89205 0.86075 -0.02045 0.09929 0.25140 1.17440 0.81417 0.75957 0.48148 0.80662 0.96015 0.81573 0.09566 0.14007 0.23621 1.17437 0.81405 0.75107 0.55420 0.92056 0.91987 0.77373 0.14969 0.11416 0.23685 1.17433 0.81418 0.74671 0.52380 0.90109 0.92777 0.80205 0.09755 0.10432 0.24858 1.17440 0.81418 0.75266 0.52289 0.89664 0.93046 0.78007 -0.00918 0.14288 0.24148 1.17442 0.81420 0.75440 0.52354 0.92055 0.90326 0.77702 0.12791 -0.02668 0.24584 1.17438 0.81424 0.72134 0.75145 0.88583 0.93135 0.80059 0.12993 0.23542 0.14748 1.17424 0.81441 0.72450 0.67875 0.87070 0.91371 0.92467 0.13151 0.19265 0.22454 0.49337 0.19930 0.51263 0.21241 0.51356 0.23858 0.51476 0.25825 0.51131 0.22722 0.51151 0.23162 0.51613 0.26267 0.51604 0.26223 0.50887 0.26403 0.50863 0.26257 0.50851 0.27041 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 S N C C C C C C C C C C H H H H H H H H H H H 0.177469 -0.413989 0.350138 0.239039 -0.312398 -0.284069 -0.408559 -0.340371 -0.246491 -0.214451 -0.592034 -0.649668 0.307333 0.274957 0.247856 0.226987 0.261466 0.256868 0.221203 0.221731 0.227105 0.228797 0.221081 0.00000 3.19463318e-01 -8.45839309e-01 -6.99899931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8120 -2.1499 -1.7790 2.9062 -71.3775 -63.6369 -84.4334 -4.7012 2.8729 -0.9757 1.7718 9.5123 -11.2841 -4.7012 2.8729 -0.9757 90.7114 -15.2954 -23.3239 43.8252 6.4066 -29.5714 25.7653 6.4543 -5.6947 0.7402 -2593.8286 -639.0899 -273.4524 29.8640 74.8158 35.3688 50.5219 87.4928 63.6834 -547.7839 -523.8868 -191.3870 15.1674 14.6338 15.7141 0 -839.7991313 6.729E-9 8.714E-5 1.3172945,7.0721805,-8.389475,-3.4952532,2.1359274,-0.725444 C01 [X(C10H11N1S1)] 0.3194633 -0.8458393 -0.6998999 @ 0.000320597 -0.000096101 -0.000048813 -0.000000605 0.000049169 0.000050061 0.000043870 -0.000065350 0.000074144 -0.000062326 -0.000015513 -0.000056345 -0.000394620 0.000098182 0.000115649 0.000047789 0.000040027 -0.000069564 0.000056412 0.000024817 0.000011845 0.000023253 0.000026270 -0.000038658 -0.000052697 0.000065085 0.000004952 0.000042609 -0.000069713 -0.000005765 -0.000238051 0.000122943 0.000004877 0.000240846 -0.000136334 -0.000039257 0.000027250 -0.000053365 0.000000863 0.000007142 -0.000036085 0.000039391 -0.000039407 0.000011321 -0.000002413 0.000009786 -0.000046176 0.000004664 0.000031931 -0.000011184 -0.000033835 0.000038729 -0.000030382 -0.000010144 0.000015668 0.000007573 -0.000014897 0.000015511 0.000017786 -0.000004050 -0.000050605 0.000002223 0.000021329 -0.000041422 0.000058749 0.000008529 -0.000041659 0.000036055 -0.000012564 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s11;s11;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200278 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s11;s11;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24402.inp" -scrdir="/scratch/" chk=000200278-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 000200278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000087 0.091771 0.035562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.206667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.0526854061 150 344 150 47 47 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 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s11;s11;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039157 0.000000 2.929693 2.288930 0.000000 4.096828 1.403545 1.440069 0.000000 1.815698 2.278697 1.452417 2.324149 0.000000 2.862511 1.400619 2.294626 2.288171 1.395626 0.000000 3.554680 3.624968 1.418585 2.465823 2.641361 3.698043 0.000000 5.382374 2.557596 2.498170 1.412442 3.677699 3.673827 2.886931 0.000000 4.952395 4.180676 2.432688 2.799286 3.851203 4.656744 1.408086 2.472337 0.000000 5.709399 3.769823 2.829124 2.410810 4.250285 4.646820 2.469477 1.409864 1.427183 0.000000 1.915985 4.839391 3.658880 4.792753 2.863921 3.810461 4.042848 5.952458 5.338866 6.158424 0.000000 2.816251 6.320483 5.042954 6.266833 4.237254 5.205426 5.222102 7.406622 6.521490 7.493601 1.534637 0.000000 4.962615 1.017648 3.272762 2.157785 3.256447 2.155424 4.553431 2.919486 4.937824 4.282732 5.730470 7.210853 0.000000 3.200114 2.179850 3.360926 3.317706 2.245476 1.087720 4.744963 4.660674 5.742698 5.708132 4.132713 5.395657 2.564482 0.000000 3.284660 4.472093 2.183411 3.462664 2.974372 4.253908 1.095670 3.982510 2.186912 3.467760 3.676227 4.606410 5.451673 5.211941 0.000000 6.291591 2.905023 3.497020 2.197058 4.518354 4.224327 3.982809 1.095899 3.467946 2.184931 6.862832 8.352154 2.880221 5.084573 5.078373 0.000000 2.478553 4.785982 3.284470 4.450648 2.945342 4.023753 3.380518 5.428995 4.560146 5.449898 1.102534 2.198842 5.711151 4.581285 3.000954 6.382108 0.000000 2.477967 4.631712 3.956507 4.829677 3.030561 3.596612 4.602316 6.030636 5.825088 6.436118 1.102444 2.200132 5.402536 3.734402 4.455134 6.824068 1.796940 0.000000 5.661597 5.275384 3.429227 3.894693 4.787362 5.699478 2.171679 3.452465 1.095685 2.180993 5.933710 6.959170 6.028694 6.779662 2.520416 4.357293 5.068157 6.528046 0.000000 6.793869 4.701263 3.924644 3.409076 5.344281 5.683713 3.452101 2.168903 2.184319 1.095734 7.187488 8.498688 5.075743 6.726630 4.361688 2.509656 6.421620 7.461878 2.496820 0.000000 3.002841 6.630269 5.616405 6.777017 4.583927 5.380209 5.974842 8.017947 7.330025 8.237116 2.192338 1.104853 7.463473 5.360329 5.408683 8.920867 3.117943 2.553938 7.838502 9.279320 0.000000 3.005567 6.736511 5.165557 6.511272 4.527664 5.672316 5.096303 7.575042 6.373522 7.492528 2.190566 1.104546 7.686667 5.978044 4.295724 8.585983 2.547167 3.117510 6.675249 8.466155 1.789109 0.000000 3.815318 6.980825 5.730967 6.895026 5.037421 5.946877 5.835400 7.958862 7.037352 7.999097 2.178107 1.105779 7.838963 6.136462 5.233475 8.882298 2.556086 2.553827 7.412954 8.955681 1.787948 1.789173 0.000000 C10H11NS 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 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23SNC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s11;s11;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5595972 0.5026033 0.4106197 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= 4851 NPrTT= 24155 LenC2= 4514 LenP2D= 15260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.68D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.591211183016 -839.642181104077 -0.050969921061 -839.761543387001 -0.119362282925 -839.770190624977 -0.008647237976 -839.797781165281 -0.027590540303 -839.798917749822 -0.001136584541 -839.798956175759 -0.000038425937 -839.798980837237 -0.000024661478 -839.798982837498 -0.000002000261 -839.799105546885 -0.000122709387 -839.799105692935 -0.000000146050 -839.799105679578 0.000000013358 -839.799105789200 -0.000000109622 -839.799105791611 -0.000000002412 -839.799105791695 -0.000000000084 -839.799105791715 -0.000000000020 -839.799105791732 -0.000000000017 -839.799105792 17 8.364145382114e+02 -3.432339238742e+03 1.026072909333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 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= 6.72D-15 1.39D-09 XBig12= 3.36D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 6.16D+01 1.37D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 6.02D-01 9.33D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.81D-04 1.21D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 2.57D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 1.66D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 5.63D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.998 -5.139 139.836 5.419 3.939 74.888 299.448 -10.375 301.920 23.254 15.183 128.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT845.600S Sun Nov 5 10:57:51 2017 -88.07008 -14.04831 -9.94005 -9.93833 -9.91755 -9.91667 -9.90686 -9.90494 -9.90105 -9.89911 -9.89641 -9.88989 -7.67085 -5.69437 -5.68953 -5.67946 -0.90108 -0.76298 -0.73464 -0.70088 -0.66832 -0.65667 -0.62706 -0.56588 -0.54454 -0.53487 -0.49913 -0.48482 -0.43683 -0.42132 -0.40272 -0.39491 -0.38403 -0.38037 -0.37734 -0.35746 -0.33924 -0.32138 -0.31614 -0.30987 -0.29863 -0.29510 -0.27801 -0.24168 -0.20247 -0.18814 -0.17953 -0.04620 -0.01156 -0.00208 0.03219 0.04542 0.06735 0.10054 0.10666 0.11046 0.11498 0.12490 0.13480 0.15079 0.15473 0.16064 0.16901 0.17940 0.18038 0.19599 0.20432 0.21101 0.22123 0.23435 0.25298 0.25992 0.27778 0.28507 0.28855 0.29137 0.29842 0.30943 0.31646 0.33763 0.34419 0.34911 0.35801 0.35868 0.37201 0.37633 0.39367 0.39953 0.41731 0.42275 0.42815 0.43220 0.44325 0.46086 0.47567 0.49289 0.51628 0.52241 0.55860 0.57135 0.58796 0.59612 0.61722 0.62405 0.63698 0.68569 0.70835 0.71154 0.74248 0.79209 0.81756 0.83216 0.85752 0.89446 0.91598 0.92602 0.94148 0.95631 0.98407 1.01398 1.03367 1.07049 1.08320 1.08977 1.10367 1.11994 1.14772 1.18746 1.19886 1.25924 1.28443 1.29699 1.44754 1.47061 5.16448 5.17946 5.26907 7.48100 22.29052 22.50362 22.52141 22.55534 22.57948 22.63341 22.64072 22.68573 22.73406 22.78987 31.48899 191.73763 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 S N C C C C C C C C C C H H H H H H H H H H H 0.177471 -0.414056 0.349967 0.239145 -0.312357 -0.284021 -0.408394 -0.340419 -0.246476 -0.214462 -0.591995 -0.649679 0.307342 0.274919 0.247788 0.227003 0.261455 0.256868 0.221191 0.221723 0.227106 0.228801 0.221081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.177471 -0.106714 0.349967 0.239145 -0.312357 -0.009102 -0.160606 -0.113416 -0.025285 0.007260 -0.073673 0.027309 0.00000 4.16082364e-01 6.59941716e-01 8.35895146e-01 1.75998069e+02 -5.13885936e+00 1.39836055e+02 5.41890123e+00 3.93852471e+00 7.48876558e+01 -11.6766 -8.0575 -0.0014 0.0007 0.0021 2.6759 23.4673 54.0639 69.1143 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 23.2436 54.0219 69.1093 158.9007 176.5053 218.3370 232.0832 271.6694 335.1248 422.9251 435.2979 455.7520 522.7273 549.7441 576.9114 599.9409 627.1692 636.8450 751.1112 755.0395 768.1105 782.7808 808.0024 856.9125 863.4276 936.3840 974.9074 981.1502 993.4011 1008.2540 1023.5206 1065.4090 1088.9962 1124.0235 1163.8570 1196.7036 1231.5123 1240.4357 1265.2444 1278.6369 1319.4985 1368.4473 1393.2784 1415.7738 1453.2448 1459.8303 1469.5706 1480.5486 1483.3591 1509.8743 1585.4765 1628.8575 2984.3806 3025.5176 3077.4364 3079.5637 3108.0335 3124.8599 3133.5054 3147.1716 3163.7287 3235.1700 3607.8726 4.1748 1.8046 3.8646 6.0657 4.9663 3.8510 1.1354 3.4590 6.5927 2.9327 7.0131 4.8903 1.2545 7.0110 3.0286 3.8151 3.6359 6.3309 1.3354 5.3107 3.6828 1.1121 1.4077 1.4827 5.0402 1.3761 1.3096 4.6851 1.9072 2.1275 1.1891 2.3055 1.6464 1.4674 1.0868 2.2950 1.2699 1.6566 1.2855 2.4228 2.2126 3.1187 1.2084 2.6982 4.2182 1.0961 1.0402 2.8850 1.0493 4.8173 6.3011 7.1826 1.0353 1.0576 1.1014 1.0994 1.1076 1.0849 1.0890 1.0953 1.1002 1.0991 1.0809 0.0013 0.0031 0.0109 0.0902 0.0912 0.1082 0.0360 0.1504 0.4362 0.3091 0.7829 0.5985 0.2020 1.2484 0.5939 0.8090 0.8426 1.5128 0.4439 1.7838 1.2802 0.4015 0.5415 0.6415 2.2139 0.7109 0.7333 2.6573 1.1089 1.2743 0.7340 1.5419 1.1504 1.0923 0.8674 1.9364 1.1347 1.5019 1.2125 2.3338 2.2697 3.4410 1.3821 3.1865 5.2487 1.3763 1.3236 3.7259 1.3604 6.4705 9.3322 11.2278 5.4326 5.7041 6.1456 6.1430 6.3036 6.2419 6.2999 6.3916 6.4881 6.7774 8.2897 1.4685 0.4845 1.6007 0.8153 0.4124 9.0188 0.2130 1.0304 1.7146 11.8438 0.6037 7.2065 96.9792 1.1406 8.5034 1.3315 2.3248 0.5993 110.2522 5.2866 10.2826 9.4736 16.8324 0.8566 0.6272 3.3331 0.2366 21.3984 12.8280 12.3754 0.9775 7.2380 30.3434 6.9578 0.9493 13.2988 0.2793 20.9472 17.0979 2.1786 8.6565 39.6686 18.5474 8.7972 17.6397 4.3998 14.0824 2.9588 8.3109 5.7573 2.0692 2.4536 38.0974 17.2399 10.9726 23.1188 40.8070 0.4879 6.7088 30.2152 29.2397 0.1357 60.9014 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.14 0.03 0.07 0.03 -0.09 -0.04 0.04 0.02 0.00 0.01 -0.03 0.00 0.09 0.00 0.06 0.08 -0.06 -0.11 0.02 0.08 -0.02 -0.05 -0.02 -0.13 -0.03 0.09 -0.09 -0.07 0.04 0.10 -0.12 -0.03 0.17 -0.27 -0.05 0.11 0.02 -0.13 0.10 0.11 -0.09 -0.14 0.05 0.11 0.01 -0.08 -0.06 0.20 -0.07 -0.13 0.02 -0.20 0.06 -0.19 -0.05 0.14 -0.11 -0.11 0.06 0.06 -0.32 0.04 0.25 -0.19 -0.14 0.24 -0.41 -0.09 0.01 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.08 0.20 0.05 0.07 -0.12 -0.01 0.00 -0.02 0.04 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 -0.02 0.02 0.03 0.41 0.29 -0.33 0.35 -0.11 0.00 0.00 -0.05 0.00 -0.01 -0.02 -0.03 -0.34 -0.30 0.33 -0.29 0.18 0.01 0.03 0.03 0.01 0.01 0.09 0.05 0.01 -0.08 0.02 -0.02 0.10 0.05 0.01 -0.05 0.00 -0.02 0.14 0.03 -0.01 0.03 0.01 -0.03 0.16 0.08 0.03 -0.17 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