Gaussian 09 GINC-KIMIK2031 CBGUSER 000248853 EM64L-G09RevD.01 26-Jan-2018 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 199.1176031999999 0 1 AuxInfo=1/0/N:11,12,13,14,8,7,15,6,9,10,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22FO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s8;s4;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12020.inp" -scrdir="/scratch/" chk=000248853.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 000248853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 11 11 12 12 13 13 14 14 15 9 10 6 10 17 9 10 18 8 9 8 11 12 16 13 19 14 20 15 21 15 22 1.3343 1.1988 1.2034 1.4311 1.4236 1.0096 1.4329 1.4351 1.0161 1.3386 1.5202 1.473 1.4047 1.4047 1.0954 1.3963 1.09 1.3963 1.09 1.3983 1.0893 1.3983 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 9 9 10 4 4 8 8 8 11 6 6 7 2 2 5 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 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 10 17 17 10 18 18 8 9 9 11 12 12 7 16 16 5 6 6 4 5 5 13 19 19 14 20 20 15 21 21 15 22 22 13 14 14 111.6887 124.0372 124.2741 112.1768 124.851 122.9722 125.7799 105.9956 128.2245 119.7614 119.7568 120.468 123.9655 121.4028 114.6317 123.937 131.4536 104.6095 126.9221 127.5485 105.5294 120.2005 120.0181 119.7804 120.2006 120.0183 119.7802 117.9736 120.7698 121.2553 117.9736 120.77 121.2552 118.4084 118.4083 123.1831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 17 6 6 17 17 10 10 18 18 9 9 18 18 4 4 9 9 4 4 8 8 11 11 12 12 8 8 12 12 8 8 11 11 7 7 19 19 7 7 20 20 11 11 21 21 12 12 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 8 9 3 5 3 5 2 6 2 6 3 4 3 4 7 16 7 16 2 5 2 5 6 16 6 16 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 1 14 1 14 1 13 1 13 179.9912 -0.0092 -0.0001 179.9994 179.9959 0.0094 -0.0128 -179.9993 -179.9982 0.0005 0.003 -179.9983 -179.9923 -0.0059 0.0065 179.9929 179.999 -0.0012 -0.0005 179.9994 -179.9963 0.0051 0.0032 -179.9953 -90.58 89.4202 90.7621 -89.2377 -178.373 1.9731 0.2752 -179.3787 178.3743 -1.9722 -0.274 179.3796 -0.1273 -179.7246 179.5274 -0.0699 0.1249 179.7237 -179.5295 0.0694 179.8425 -0.0209 -0.5622 179.5744 -179.8413 0.0221 0.5619 -179.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 4910 LenP2D= 17027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00808 0.00986 0.01120 0.01242 0.01290 0.01297 0.01333 0.01687 0.01764 0.02022 0.02043 0.02076 0.02086 0.02108 0.02111 0.02118 0.02125 0.02129 0.02901 0.14659 0.15997 0.15999 0.16000 0.16000 0.16005 0.16086 0.20601 0.22000 0.22089 0.23462 0.24015 0.24297 0.24978 0.24998 0.25000 0.25088 0.26288 0.30030 0.34180 0.34468 0.34809 0.34828 0.34898 0.35172 0.36057 0.38890 0.39447 0.41421 0.41570 0.41773 0.44955 0.45123 0.45140 0.45971 0.46166 0.48056 0.50336 0.57591 0.96098 1.04161 RFO step: Lambda=-3.88370087D-06. 1 2 3 0.00177365 0.00000174 0.00000000 0.00000109 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.66149 2.36777 2.36529 2.67545 2.65637 1.92461 2.67180 2.68432 1.92686 2.57896 2.86375 2.82490 2.68222 2.68223 2.08101 2.66715 2.06913 2.66716 2.06914 2.65494 2.06722 2.65494 2.06722 1.96886 2.19571 2.11861 1.97653 2.16958 2.13708 2.21440 1.83817 2.23061 2.10283 2.10273 2.07690 2.18470 2.05950 2.03898 2.20528 2.26051 1.81739 2.23327 2.22608 1.82383 2.11014 2.08855 2.08442 2.11015 2.08856 2.08440 2.06391 2.12323 2.09603 2.06389 2.12323 2.09604 2.07092 2.07091 2.14135 3.14126 -0.00016 -0.00017 3.14159 -3.14145 0.00000 -0.00001 3.14144 -3.14133 -0.00027 0.00026 3.14132 -3.14155 0.00018 0.00004 -3.14141 3.14139 -0.00009 -0.00041 3.14129 3.14129 0.00025 -0.00013 -3.14117 -1.58718 1.55431 1.59578 -1.54592 -3.10891 0.04573 -0.00808 -3.13662 3.10899 -0.04575 0.00815 3.13660 0.00339 -3.13119 3.13197 -0.00261 -0.00354 3.13110 -3.13202 0.00262 3.14150 0.00140 -0.00699 3.13610 -3.14143 -0.00133 0.00701 -3.13608 0.00066 -0.00041 -0.00077 0.00045 0.00008 -0.00002 -0.00010 0.00039 0.00001 -0.00040 0.00011 -0.00009 -0.00007 -0.00007 -0.00002 0.00017 -0.00002 0.00017 -0.00002 -0.00014 -0.00012 -0.00014 -0.00012 -0.00018 0.00011 0.00007 -0.00016 0.00015 0.00001 -0.00017 -0.00002 0.00020 -0.00006 -0.00007 0.00012 0.00002 0.00005 -0.00007 -0.00011 -0.00009 0.00019 -0.00007 -0.00009 0.00017 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 0.00008 -0.00020 0.00009 0.00011 -0.00020 0.00009 0.00011 -0.00017 -0.00018 0.00035 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00101 0.00050 0.00042 0.00032 -0.00031 -0.00015 -0.00056 -0.00004 -0.00016 -0.00011 -0.00026 -0.00058 -0.00015 -0.00015 -0.00003 -0.00002 -0.00008 -0.00002 -0.00008 -0.00032 -0.00015 -0.00032 -0.00015 -0.00003 0.00067 -0.00064 -0.00005 0.00018 -0.00013 0.00024 -0.00024 -0.00001 -0.00008 -0.00009 0.00019 0.00001 -0.00029 0.00027 0.00010 -0.00038 0.00028 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00045 0.00025 0.00020 -0.00045 0.00025 0.00020 -0.00037 -0.00037 0.00075 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00004 0.00043 0.00042 -0.00007 -0.00008 -0.00013 -0.00022 0.00035 0.00027 0.00014 0.00021 -0.00035 -0.00027 -0.00014 -0.00022 -0.00006 -0.00014 0.00014 0.00021 0.00006 0.00014 -0.00015 -0.00008 -0.00007 -0.00001 0.00015 0.00008 0.00008 0.00001 0.00087 -0.00057 -0.00092 0.00098 0.00038 0.00008 -0.00005 0.00104 0.00013 -0.00061 0.00051 0.00014 -0.00004 -0.00004 -0.00004 0.00047 -0.00001 0.00048 0.00000 -0.00013 -0.00027 -0.00013 -0.00027 -0.00066 0.00019 0.00047 -0.00074 0.00076 -0.00002 -0.00088 0.00005 0.00083 -0.00018 -0.00023 0.00041 0.00016 0.00038 -0.00054 -0.00040 -0.00018 0.00058 -0.00033 -0.00045 0.00077 -0.00008 -0.00038 0.00045 -0.00009 -0.00036 0.00045 -0.00067 0.00027 0.00039 -0.00067 0.00027 0.00039 -0.00054 -0.00055 0.00109 0.00027 0.00048 -0.00006 0.00015 -0.00061 0.00025 -0.00029 0.00057 -0.00099 0.00125 -0.00122 0.00101 -0.00012 -0.00097 0.00011 -0.00075 -0.00006 -0.00004 -0.00031 -0.00030 0.00133 -0.00101 0.00154 -0.00080 0.00213 0.00211 0.00206 0.00204 -0.00074 -0.00047 -0.00069 -0.00042 0.00079 0.00045 0.00074 0.00040 0.00030 0.00053 0.00002 0.00025 -0.00038 -0.00058 -0.00004 -0.00024 0.00010 0.00006 -0.00012 -0.00016 -0.00006 -0.00002 0.00013 0.00017 0.00189 -0.00007 -0.00051 0.00130 0.00007 -0.00007 -0.00061 0.00099 -0.00003 -0.00071 0.00025 -0.00043 -0.00019 -0.00019 -0.00007 0.00045 -0.00009 0.00046 -0.00008 -0.00045 -0.00042 -0.00045 -0.00042 -0.00069 0.00086 -0.00017 -0.00079 0.00094 -0.00015 -0.00064 -0.00019 0.00083 -0.00026 -0.00032 0.00060 0.00018 0.00009 -0.00027 -0.00030 -0.00056 0.00086 -0.00033 -0.00048 0.00081 -0.00010 -0.00041 0.00051 -0.00010 -0.00040 0.00050 -0.00112 0.00052 0.00059 -0.00112 0.00052 0.00059 -0.00092 -0.00092 0.00184 0.00025 0.00046 -0.00007 0.00014 -0.00059 0.00025 -0.00029 0.00056 -0.00096 0.00121 -0.00119 0.00098 -0.00011 -0.00095 0.00011 -0.00073 -0.00007 -0.00004 -0.00032 -0.00030 0.00129 -0.00097 0.00151 -0.00076 0.00255 0.00253 0.00199 0.00196 -0.00088 -0.00069 -0.00034 -0.00015 0.00092 0.00067 0.00038 0.00013 0.00015 0.00031 -0.00004 0.00011 -0.00024 -0.00037 0.00002 -0.00010 -0.00005 -0.00001 -0.00020 -0.00017 0.00009 0.00006 0.00021 0.00018 2.66338 2.36769 2.36479 2.67675 2.65644 1.92454 2.67120 2.68531 1.92683 2.57825 2.86400 2.82447 2.68203 2.68204 2.08094 2.66760 2.06904 2.66762 2.06906 2.65450 2.06681 2.65450 2.06681 1.96818 2.19657 2.11844 1.97573 2.17052 2.13693 2.21377 1.83798 2.23144 2.10257 2.10241 2.07750 2.18488 2.05959 2.03872 2.20499 2.25995 1.81825 2.23294 2.22560 1.82464 2.11004 2.08814 2.08493 2.11004 2.08816 2.08490 2.06279 2.12375 2.09662 2.06278 2.12375 2.09663 2.07001 2.06999 2.14318 3.14151 0.00030 -0.00025 -3.14146 3.14114 0.00025 -0.00030 -3.14119 3.14089 0.00094 -0.00093 -3.14089 3.14152 -0.00077 0.00016 3.14105 3.14133 -0.00014 -0.00073 3.14099 -3.14060 -0.00072 0.00138 3.14126 -1.58463 1.55684 1.59777 -1.54395 -3.10979 0.04504 -0.00842 -3.13677 3.10991 -0.04508 0.00854 3.13673 0.00354 -3.13088 3.13192 -0.00250 -0.00378 3.13073 -3.13200 0.00251 3.14146 0.00139 -0.00719 3.13593 -3.14134 -0.00127 0.00722 -3.13590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000767 0.000151 0.007036 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.485182e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 11 11 12 12 13 13 14 14 15 9 10 6 10 17 9 10 18 8 9 8 11 12 16 13 19 14 20 15 21 15 22 1.4084 1.253 1.2517 1.4158 1.4057 1.0185 1.4139 1.4205 1.0197 1.3647 1.5154 1.4949 1.4194 1.4194 1.1012 1.4114 1.0949 1.4114 1.0949 1.4049 1.0939 1.4049 1.0939 -DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 10 9 9 10 4 4 8 8 8 11 6 6 7 2 2 5 3 3 4 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 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 10 17 17 10 18 18 8 9 9 11 12 12 7 16 16 5 6 6 4 5 5 13 19 19 14 20 20 15 21 21 15 22 22 13 14 14 112.8076 125.805 121.3873 113.2466 124.3078 122.4457 126.8759 105.3193 127.8048 120.4832 120.4774 118.9978 125.1744 118.0004 116.8252 126.3534 129.518 104.1286 127.9571 127.545 104.4979 120.9022 119.6651 119.4285 120.9025 119.6658 119.4275 118.2531 121.6519 120.0938 118.2525 121.6521 120.0943 118.6551 118.6546 122.6902 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 10 10 17 17 6 6 17 17 10 10 18 18 9 9 18 18 4 4 9 9 4 4 8 8 11 11 12 12 8 8 12 12 8 8 11 11 7 7 19 19 7 7 20 20 11 11 21 21 12 12 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 8 9 3 5 3 5 2 6 2 6 3 4 3 4 7 16 7 16 2 5 2 5 6 16 6 16 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 1 14 1 14 1 13 1 179.981 -0.0092 -0.0099 -180.0 180.0081 -0.0001 -0.0005 -180.0087 180.0148 -0.0157 0.0147 -180.0158 180.0023 0.0104 0.0024 180.0105 179.9886 -0.0053 -0.0234 179.9827 -180.0174 0.0145 -0.0074 180.0245 -90.9387 89.0552 91.4314 -88.5746 -178.1274 2.6201 -0.4629 -179.7153 178.1319 -2.6212 0.4672 179.7141 0.1942 -179.404 179.4484 -0.1498 -0.2027 179.3986 -179.4513 0.15 179.9949 0.0805 -0.4004 179.6852 -179.9907 -0.0762 0.4016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.1176031999999 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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 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 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13091 0.86137 1.02358 0.90501 1.15574 1.35973 1.43389 0.33515 0.47429 0.49142 1.13245 0.85919 0.97649 0.83222 1.20828 1.19218 1.01003 0.30420 0.28982 0.34420 1.13244 0.85924 0.97572 0.81717 1.06695 1.29920 1.04965 0.19429 0.41328 0.36538 1.15910 0.83119 0.81837 0.75040 0.95072 0.98441 1.19415 0.10477 0.18923 0.49055 1.15919 0.83110 0.82805 0.73108 0.97236 0.97985 1.16002 0.09533 0.20314 0.49083 1.17441 0.81408 0.76781 0.30407 0.85566 0.88969 0.83037 -0.12824 -0.08032 0.22002 1.17430 0.81398 0.75401 0.41358 0.88613 0.81362 0.92502 -0.06517 0.12836 -0.18846 1.17428 0.81405 0.74379 0.54957 0.92172 0.93945 0.78144 0.05667 0.17838 0.24936 1.17448 0.81393 0.79053 0.23678 0.84296 0.91736 0.75565 0.06015 0.14376 0.15143 1.17443 0.81438 0.78988 0.11577 0.88399 0.84535 0.78782 0.06463 0.20585 0.14943 1.17438 0.81402 0.75438 0.53357 0.90276 0.78171 0.93649 0.07753 0.21342 0.14272 1.17438 0.81402 0.75437 0.53360 0.90271 0.78182 0.93646 0.07735 0.21375 0.14256 1.17432 0.81414 0.75122 0.52665 0.91323 0.80551 0.92740 0.09972 0.23287 0.12995 1.17432 0.81414 0.75121 0.52666 0.91327 0.80545 0.92743 0.09987 0.23266 0.13001 1.17444 0.81399 0.78536 0.27342 0.71926 0.82302 0.98317 0.03757 0.16378 -0.10077 0.51207 0.24206 0.48997 0.18174 0.48321 0.16562 0.51715 0.23655 0.51716 0.23656 0.51202 0.23057 0.51202 0.23057 0.1554 -2.6534 0.0021 2.6580 -108.5898 -79.9844 -77.7445 2.5511 0.0028 0.0159 -19.8169 8.7885 11.0284 2.5511 0.0028 0.0159 -81.7331 -8.1989 -0.0079 36.3331 10.5406 -0.0315 -20.4800 2.6170 0.0033 -0.0780 -5274.0766 -422.7700 -296.7537 93.7568 -0.0337 -14.3648 -0.2076 -0.0250 0.0054 -679.7619 -686.9259 -142.6753 0.0305 -0.0336 -7.3785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.1176031999999 AuxInfo=1/0/N:11,12,13,14,8,7,15,6,9,10,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22FO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s8;s4;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.827589 0.000000 10.056278 4.725241 0.000000 8.011294 3.557696 2.388929 0.000000 8.024335 2.380988 2.398192 2.234610 0.000000 6.610188 2.506580 3.560247 1.415788 2.311179 0.000000 4.213868 3.119012 6.097740 3.873236 4.488899 2.539212 0.000000 5.708272 3.151244 4.824055 2.487139 3.643312 1.364728 1.494875 0.000000 6.619659 1.252968 3.572864 2.331240 1.413857 1.515433 3.154892 2.587367 0.000000 8.804632 3.569189 1.251658 1.405691 1.420479 2.350180 4.874004 3.664212 2.366876 0.000000 3.701351 3.584212 6.862082 4.731296 5.165994 3.433912 1.419371 2.530210 3.836400 5.649940 0.000000 3.701347 3.592354 6.866196 4.733891 5.172231 3.437248 1.419374 2.530140 3.843057 5.654327 2.445918 0.000000 2.419743 4.365374 8.160911 6.079152 6.292686 4.729305 2.462585 3.830092 4.914883 6.930024 1.411393 2.832485 0.000000 2.419736 4.372058 8.164375 6.081181 6.297809 4.731736 2.462596 3.830055 4.920084 6.933607 2.832496 1.411400 2.465726 0.000000 1.408400 4.681692 8.706994 6.617803 6.757283 5.224659 2.805469 4.299914 5.343783 7.456969 2.417264 2.417261 1.404934 1.404934 0.000000 6.263180 4.235080 5.115496 2.736014 4.406953 2.118088 2.221056 1.101221 3.550660 4.098868 3.126722 3.123420 4.400921 4.398587 4.879683 0.000000 8.541465 4.525877 2.708534 1.018461 3.207898 2.174593 4.330444 2.843013 3.324257 2.122378 5.195739 5.196611 6.576630 6.577330 7.133684 2.679254 0.000000 8.556106 2.736377 2.733449 3.211609 1.019652 3.302590 5.314462 4.604243 2.159585 2.147458 5.907958 5.914973 6.932086 6.938064 7.364689 5.412185 4.145720 0.000000 4.585582 3.830924 6.617452 4.586357 5.091718 3.461817 2.179876 2.740861 3.913199 5.472487 1.094936 3.439152 2.170144 3.927408 3.411236 3.225000 5.001487 5.833111 0.000000 4.585575 3.844442 6.625031 4.591120 5.102953 3.467701 2.179892 2.740761 3.924784 5.480534 3.439162 1.094942 3.927403 2.170144 3.411234 3.219330 5.003107 5.845722 4.345571 0.000000 2.644723 5.078330 8.870571 6.861996 7.001472 5.557964 3.462138 4.721051 5.674140 7.664698 2.192970 3.926178 1.093928 3.447947 2.170661 5.247727 7.353656 7.586426 2.523522 5.021058 0.000000 2.644720 5.088418 8.876163 6.865147 7.009554 5.561591 3.462149 4.720994 5.682047 7.670382 3.926188 2.192978 3.447950 1.093927 2.170666 5.244284 7.354749 7.596015 5.021063 2.523518 4.336114 0.000000 2.0036904 0.2570481 0.2482716 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 4885 LenP2D= 16897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -743.855797810140 -743.637222183441 0.218575626699 -744.074614647674 -0.437392464233 -744.145355894908 -0.070741247234 -744.158822265804 -0.013466370896 -744.169192379424 -0.010370113620 -744.170046755209 -0.000854375785 -744.170058708683 -0.000011953474 -744.170062736264 -0.000004027582 -744.170080962117 -0.000018225853 -744.170080975483 -0.000000013366 -744.170081205126 -0.000000229643 -744.170081277119 -0.000000071993 -744.170081303748 -0.000000026629 -744.170081304269 -0.000000000521 -744.170081304308 -0.000000000038 -744.170081304335 -0.000000000028 -744.170081304 17 7.414887467847e+02 -3.550893758231e+03 1.160797663559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.11335906e-02 -1.04393668e+00 8.28219898e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.055805390 0.020830911 -0.000016620 -0.062771962 0.052774968 -0.000036153 0.071202062 -0.004533011 -0.000006143 -0.013044465 0.026936126 -0.000031801 -0.005846677 -0.024705400 0.000011603 0.031977491 0.004187918 0.000016264 0.004473115 -0.000045620 0.000005347 -0.014459999 -0.012634680 0.000005012 0.064807861 -0.044060335 0.000022325 -0.066394288 0.001704140 0.000029560 0.001772762 -0.001602382 0.004601565 0.001761743 -0.001639097 -0.004594863 -0.001378853 0.000672042 0.004063387 -0.001387153 0.000657896 -0.004066347 0.035792413 -0.013368537 0.000011984 0.005734982 -0.003140579 -0.000009417 0.005873116 -0.005947271 0.000003278 0.001088322 0.002414939 -0.000003581 0.001999715 -0.000720201 0.002404666 0.001998359 -0.000730378 -0.002406641 -0.003696005 0.001476650 0.001177349 -0.003697150 0.001471902 -0.001180774 0.071202062 0.021536300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.185106826178 -744.185139206136 -0.000032379958 -744.185124754232 0.000014451903 -744.185158481355 -0.000033727123 -744.185161457852 -0.000002976497 -744.185161504030 -0.000000046177 -744.185161529314 -0.000000025285 -744.185161530905 -0.000000001591 -744.185161530969 -0.000000000064 -744.185161530977 -0.000000000008 -744.185161530997 -0.000000000020 -744.185161531 11 7.407629045138e+02 -3.527907278514e+03 1.149708586904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 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 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 -24.275499 -18.774828 -18.771773 -14.069592 -14.066848 -10.063652 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135.434872 7.407629045138D+02 PT537S 2018-01-26T19:08:11.000+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 F O O N N C C C C C C C C C C H H H H H H H -0.171089 -0.149057 -0.173317 -0.472886 -0.450952 0.352445 0.344640 -0.408710 0.112980 0.168469 -0.330979 -0.331020 -0.375002 -0.375019 0.326758 0.245875 0.328290 0.351165 0.246295 0.246284 0.257414 0.257415 0.00000 -10.06365 -10.04262 -9.99553 -9.99011 -9.94623 -9.93819 -9.92683 -9.92681 -9.92472 -9.92470 -1.10401 -1.00943 -0.97946 -0.92634 -0.85485 -0.80164 -0.74633 -0.69796 -0.68991 -0.64121 -0.61504 -0.57532 -0.57478 -0.53804 -0.50267 -0.48965 -0.48637 -0.45159 -0.45065 -0.44052 -0.41987 -0.40706 -0.39587 -0.39358 -0.39259 -0.38356 -0.36882 -0.34974 -0.34692 -0.32646 -0.32206 -0.30835 -0.26637 -0.25982 -0.24488 -0.24066 -0.22838 -0.22243 -0.11257 -0.05599 -0.04909 -0.01457 0.01944 0.03376 0.04563 0.05801 0.07361 0.09313 0.09699 0.11488 0.13361 0.13516 0.13741 0.15109 0.15543 0.17014 0.18688 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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 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 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13099 0.86133 1.02575 0.91657 1.12910 1.35987 1.42773 0.36436 0.48953 0.50011 1.13255 0.85911 0.98049 0.85676 1.17294 1.18458 1.00825 0.31628 0.31872 0.35927 1.13254 0.85916 0.97929 0.84213 1.02577 1.29879 1.05066 0.21213 0.43010 0.38020 1.15909 0.83118 0.82003 0.74323 0.95779 0.99145 1.18879 0.08514 0.19432 0.47860 1.15917 0.83110 0.82969 0.72086 0.97577 0.99037 1.15604 0.07700 0.19871 0.47752 1.17441 0.81412 0.76827 0.30938 0.85415 0.88861 0.82724 -0.12838 -0.08403 0.22329 1.17435 0.81401 0.75331 0.43533 0.87492 0.80682 0.91827 -0.06818 0.13266 -0.18612 1.17433 0.81409 0.74418 0.56518 0.90758 0.93248 0.77255 0.04545 0.17049 0.25497 1.17452 0.81397 0.78863 0.26526 0.83579 0.90754 0.75019 0.05768 0.14314 0.16331 1.17446 0.81439 0.79061 0.12593 0.87821 0.83748 0.78513 0.05362 0.21743 0.15645 1.17441 0.81404 0.75450 0.54777 0.89480 0.77683 0.93217 0.07715 0.21882 0.13789 1.17441 0.81404 0.75447 0.54785 0.89467 0.77704 0.93215 0.07674 0.21930 0.13789 1.17435 0.81416 0.75198 0.53390 0.90629 0.79836 0.92593 0.09253 0.23273 0.11898 1.17435 0.81416 0.75197 0.53394 0.90638 0.79827 0.92592 0.09291 0.23244 0.11892 1.17455 0.81400 0.78242 0.32655 0.69352 0.81463 0.97323 0.03427 0.17193 -0.10198 0.50997 0.25461 0.48533 0.17840 0.48105 0.16091 0.51452 0.24304 0.51453 0.24306 0.50931 0.23455 0.50931 0.23454 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 F O O N N C C C C C C C C C C H H H H H H H -0.205344 -0.188959 -0.210771 -0.449602 -0.416235 0.352948 0.344630 -0.381297 0.099964 0.166294 -0.328376 -0.328564 -0.349203 -0.349250 0.316885 0.235415 0.336278 0.358043 0.242439 0.242419 0.256143 0.256144 0.00000 2.25661642e-01 -1.15261125e+00 -1.72128114e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5736 -2.9296 -0.0004 2.9853 -111.8515 -80.6170 -77.7889 2.7810 0.0094 0.0368 -21.7657 9.4688 12.2969 2.7810 0.0094 0.0368 -77.3795 -9.2215 -0.0549 37.8788 9.1533 -0.1068 -21.7198 2.4448 -0.0344 -0.0758 -5616.2506 -425.3614 -297.7320 113.7030 -0.2878 -12.8035 -0.5048 -0.3444 -0.2703 -707.0493 -712.0180 -142.9420 0.1089 -0.1525 -6.1366 0 -744.1851615 3.157E-9 3.205E-4 -16.1822595,7.0398032,9.1424562,2.0676176,0.0070043,0.0273419 C01 [X(C10H7F1N2O2)] 0.2256616 -1.1526113 -0.0001721 @ -0.000624537 0.000230160 -0.000000435 0.000306815 -0.000283086 0.000020240 -0.000763761 0.000064977 0.000006054 0.000424327 -0.000518076 0.000004114 -0.000285733 0.000641695 0.000022897 -0.000964826 0.000115557 0.000051749 -0.000107598 -0.000018025 0.000013719 0.000408259 0.000161364 -0.000009632 0.000021723 0.000168347 -0.000062456 0.000761651 -0.000310397 -0.000020024 0.000212151 -0.000056281 -0.000047342 0.000204862 -0.000098694 0.000047990 -0.000553811 0.000209285 0.000186927 -0.000557133 0.000211472 -0.000187450 0.001276355 -0.000459187 0.000000610 -0.000063190 0.000018325 -0.000028886 0.000015236 0.000019799 0.000001494 0.000073641 -0.000028495 0.000002893 0.000035328 -0.000023317 -0.000051205 0.000035237 -0.000022499 0.000048865 0.000072268 -0.000012247 -0.000095725 0.000072734 -0.000010677 0.000095604 199.1176031999999 AuxInfo=1/0/N:11,12,13,14,8,7,15,6,9,10,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22FO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s8;s4;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248853 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.1176031999999 0 1 AuxInfo=1/0/N:11,12,13,14,8,7,15,6,9,10,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22FO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s8;s4;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12389.inp" -scrdir="/scratch/" chk=000248853-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 000248853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001276 0.000321 0.011787 0.003514 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.174130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.2506623660 164 388 164 53 53 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 22 22 22 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 0 199.1176031999999 AuxInfo=1/0/N:11,12,13,14,8,7,15,6,9,10,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22FO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s8;s4;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.827589 0.000000 10.056278 4.725240 0.000000 8.011294 3.557696 2.388929 0.000000 8.024335 2.380988 2.398191 2.234610 0.000000 6.610188 2.506579 3.560246 1.415788 2.311179 0.000000 4.213868 3.119012 6.097740 3.873237 4.488899 2.539212 0.000000 5.708272 3.151244 4.824055 2.487139 3.643311 1.364728 1.494875 0.000000 6.619658 1.252968 3.572864 2.331240 1.413857 1.515432 3.154891 2.587366 0.000000 8.804632 3.569189 1.251658 1.405691 1.420479 2.350180 4.874003 3.664211 2.366876 0.000000 3.701350 3.584212 6.862082 4.731296 5.165994 3.433912 1.419371 2.530210 3.836400 5.649939 0.000000 3.701347 3.592354 6.866195 4.733891 5.172231 3.437248 1.419374 2.530140 3.843056 5.654326 2.445918 0.000000 2.419743 4.365374 8.160911 6.079152 6.292687 4.729305 2.462585 3.830092 4.914884 6.930025 1.411393 2.832486 0.000000 2.419737 4.372058 8.164375 6.081180 6.297809 4.731736 2.462596 3.830055 4.920083 6.933607 2.832496 1.411400 2.465727 0.000000 1.408400 4.681691 8.706994 6.617803 6.757283 5.224659 2.805468 4.299914 5.343783 7.456969 2.417264 2.417262 1.404934 1.404934 0.000000 6.263180 4.235080 5.115496 2.736015 4.406953 2.118089 2.221056 1.101221 3.550660 4.098868 3.126722 3.123420 4.400921 4.398587 4.879683 0.000000 8.541465 4.525877 2.708534 1.018461 3.207898 2.174593 4.330444 2.843013 3.324257 2.122378 5.195739 5.196611 6.576630 6.577329 7.133684 2.679254 0.000000 8.556106 2.736378 2.733448 3.211609 1.019652 3.302589 5.314462 4.604243 2.159586 2.147458 5.907958 5.914973 6.932086 6.938064 7.364689 5.412185 4.145720 0.000000 4.585582 3.830923 6.617452 4.586356 5.091718 3.461816 2.179876 2.740861 3.913199 5.472486 1.094936 3.439152 2.170145 3.927408 3.411236 3.224999 5.001486 5.833111 0.000000 4.585575 3.844442 6.625031 4.591120 5.102954 3.467702 2.179892 2.740761 3.924784 5.480534 3.439162 1.094942 3.927403 2.170143 3.411233 3.219330 5.003108 5.845723 4.345571 0.000000 2.644723 5.078330 8.870571 6.861995 7.001472 5.557963 3.462138 4.721051 5.674140 7.664697 2.192969 3.926178 1.093927 3.447947 2.170661 5.247727 7.353655 7.586425 2.523523 5.021058 0.000000 2.644720 5.088418 8.876163 6.865147 7.009554 5.561592 3.462149 4.720994 5.682046 7.670382 3.926188 2.192978 3.447950 1.093927 2.170666 5.244284 7.354749 7.596015 5.021063 2.523518 4.336115 0.000000 C10H7FN2O2 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 0 199.1176031999999 AuxInfo=1/0/N:11,12,13,14,8,7,15,6,9,10,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22FO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s11;s12;s1s13s14;s8;s4;s5;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0036909 0.2570481 0.2482716 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= 5460 NPrTT= 28777 LenC2= 4885 LenP2D= 16897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -743.873264394596 -743.546894245767 0.326370148829 -743.976997894033 -0.430103648266 -744.166299922176 -0.189302028143 -744.168992583757 -0.002692661581 -744.184198605937 -0.015206022181 -744.185120162727 -0.000921556790 -744.185149973873 -0.000029811146 -744.185163544308 -0.000013570435 -744.185156995199 0.000006549109 -744.185156284748 0.000000710451 -744.185157340468 -0.000001055720 -744.185157379227 -0.000000038759 -744.185157417505 -0.000000038278 -744.185157421568 -0.000000004063 -744.185157421658 -0.000000000090 -744.185157421705 -0.000000000047 -744.185157421704 0.000000000001 -744.185157422 18 7.407629317758e+02 -3.527907379045e+03 1.149708627482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789934. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.53D-15 1.45D-09 XBig12= 5.00D+02 1.26D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.53D-15 1.45D-09 XBig12= 1.78D+02 2.33D+00. 66 vectors produced by pass 2 Test12= 8.53D-15 1.45D-09 XBig12= 5.51D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 8.53D-15 1.45D-09 XBig12= 8.26D-04 5.72D-03. 60 vectors produced by pass 4 Test12= 8.53D-15 1.45D-09 XBig12= 2.53D-07 5.60D-05. 15 vectors produced by pass 5 Test12= 8.53D-15 1.45D-09 XBig12= 3.78D-11 6.76D-07. 3 vectors produced by pass 6 Test12= 8.53D-15 1.45D-09 XBig12= 7.33D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.292 -6.334 91.939 0.090 0.149 92.361 399.733 -17.888 186.119 0.254 0.373 181.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.300S 2018-01-26T19:12:13.000+01:00 -24.27550 -18.77483 -18.77177 -14.06959 -14.06685 -10.06365 -10.04262 -9.99553 -9.99011 -9.94623 -9.93818 -9.92683 -9.92681 -9.92472 -9.92470 -1.10401 -1.00943 -0.97946 -0.92634 -0.85485 -0.80164 -0.74633 -0.69796 -0.68991 -0.64121 -0.61504 -0.57532 -0.57478 -0.53804 -0.50267 -0.48965 -0.48637 -0.45159 -0.45065 -0.44052 -0.41987 -0.40706 -0.39587 -0.39358 -0.39259 -0.38357 -0.36882 -0.34974 -0.34692 -0.32646 -0.32206 -0.30835 -0.26637 -0.25982 -0.24488 -0.24066 -0.22838 -0.22243 -0.11257 -0.05599 -0.04909 -0.01457 0.01944 0.03376 0.04563 0.05801 0.07361 0.09313 0.09699 0.11488 0.13361 0.13516 0.13741 0.15109 0.15543 0.17014 0.18688 0.19184 0.20010 0.20679 0.21927 0.23146 0.23405 0.26342 0.28124 0.28403 0.28837 0.29298 0.30260 0.30316 0.32759 0.32782 0.34081 0.35423 0.36066 0.36379 0.36763 0.37477 0.38167 0.39868 0.40804 0.40930 0.41889 0.43347 0.43771 0.44660 0.46525 0.47936 0.49578 0.49881 0.50688 0.53079 0.53219 0.54905 0.57160 0.58477 0.61865 0.63069 0.65362 0.66839 0.70068 0.72282 0.73652 0.75410 0.75628 0.77917 0.78425 0.83057 0.84044 0.87014 0.87401 0.89189 0.89765 0.89912 0.92048 0.93019 0.93919 0.96368 0.99577 1.01594 1.02126 1.05629 1.08492 1.14619 1.16778 1.17573 1.29804 1.31012 1.31530 1.42378 1.46141 1.61668 1.70889 1.92919 22.23596 22.37312 22.39299 22.50638 22.51323 22.55097 22.61215 22.65987 22.67487 22.75582 31.42085 31.48224 41.50781 41.53349 52.98886 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 F O O N N C C C C C C C C C C H H H H H H H -0.205344 -0.188962 -0.210767 -0.449605 -0.416228 0.352952 0.344666 -0.381303 0.099962 0.166285 -0.328386 -0.328584 -0.349196 -0.349252 0.316876 0.235414 0.336279 0.358044 0.242440 0.242423 0.256142 0.256144 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 F O O N N C C C C C C C C C C -0.205344 -0.188962 -0.210767 -0.113326 -0.058184 0.352952 0.344666 -0.145889 0.099962 0.166285 -0.085946 -0.086160 -0.093054 -0.093107 0.316876 0.00000 2.33828312e-01 -1.15096672e+00 7.20458240e-03 2.04292323e+02 -6.33435764e+00 9.19390812e+01 9.00874096e-02 1.49264226e-01 9.23605030e+01 -61.7776 -8.2885 -0.0005 -0.0004 0.0002 2.6188 3.3757 46.1761 46.6926 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 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 -61.7610 46.1294 46.6718 143.0788 146.2390 171.7175 228.6429 315.6325 330.5011 370.8259 383.6672 407.7080 443.1949 468.3565 522.3056 533.7204 549.0435 618.2122 626.8361 645.8649 681.9093 712.0067 713.5766 753.2212 761.7806 785.8933 815.8361 829.6843 832.8684 862.5767 945.1779 958.6757 972.8381 1005.5552 1101.4410 1107.2707 1156.4334 1198.9152 1203.1047 1226.8253 1287.7995 1296.0406 1309.6334 1313.8364 1353.6167 1380.6873 1399.3868 1492.6974 1592.9359 1611.1526 1665.3492 1691.9083 1715.5942 3075.6113 3146.4499 3147.6371 3174.4374 3177.5860 3599.0915 3602.1787 4.0586 10.7287 10.7890 9.0734 5.9932 10.7316 10.0091 8.0894 3.5665 10.1094 4.2104 3.0126 5.4498 4.8317 3.8199 1.1436 5.0530 12.4307 6.5896 1.1200 4.2481 5.5654 9.5602 3.7047 8.7609 5.3096 1.3002 1.9630 1.6069 3.4336 1.3659 1.3549 3.3552 2.7294 1.3168 5.3590 1.4410 1.8420 1.8184 3.3325 1.2561 5.5152 2.3832 1.9676 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