Gaussian 09 GINC-KIMIK2067 CBGUSER 000263574 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:14,16,9,11,15,12,8,13,4,6,5,7,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s4;s1s3s6;s6;s7;s2s8;s9;s12s13;s11s14;s8;s9;s11;s12;s15;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22214.inp" -scrdir="/scratch/" chk=000263574.chk nprocshared=4 mem=3GB #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 000263574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 14 15 16 7 10 13 24 10 5 6 9 7 8 10 11 12 13 17 14 18 16 19 15 20 15 16 22 21 23 1.3818 1.4164 1.3765 0.9884 1.2034 1.4645 1.4107 1.4081 1.409 1.405 1.4702 1.4081 1.4085 1.3978 1.0901 1.3925 1.0906 1.391 1.0946 1.3871 1.0912 1.4108 1.4039 1.0915 1.0874 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 7 13 5 5 6 4 4 7 4 4 10 1 1 5 5 5 13 4 4 14 1 1 3 6 6 16 7 7 15 2 2 8 9 9 16 12 12 13 11 11 14 1 2 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 16 16 16 10 24 6 9 9 7 8 8 10 11 11 5 12 12 13 17 17 14 18 18 3 6 6 16 19 19 15 20 20 8 15 15 16 22 22 13 21 21 14 23 23 120.8718 111.9775 118.3975 122.6337 118.9689 118.6644 123.4561 117.8795 121.4484 120.3416 118.21 122.9168 114.201 122.8822 119.0831 121.3964 119.5205 120.2707 119.774 119.9554 112.9207 117.7011 129.3781 120.0228 119.1517 120.8255 118.8085 119.2892 121.9024 114.9823 122.3724 122.6452 120.587 119.8277 119.5853 118.7014 120.574 120.7246 119.8091 120.2276 119.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 10 10 7 7 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 1 1 5 5 5 5 17 17 4 4 18 18 6 6 19 19 7 7 20 20 2 2 8 8 9 9 22 22 1 1 1 1 2 2 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 10 10 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 5 12 3 6 8 15 7 8 7 8 10 11 10 11 14 18 14 18 1 12 1 12 13 17 13 17 1 3 1 3 16 19 16 19 15 20 15 20 2 15 2 15 16 22 16 22 14 23 14 23 13 21 13 21 12 21 12 21 11 23 11 23 -0.0013 179.9992 -179.9909 0.0007 -179.9948 0.0056 0.0013 -179.9983 -179.999 0.0014 -0.0018 179.9992 179.9985 -0.0005 -179.9997 0.0007 0.0 -179.9996 0.0002 179.9997 179.9998 -0.0007 -179.9987 -0.0009 0.0017 179.9996 0.0009 179.9908 179.9998 -0.0102 0.0007 179.9996 -179.9983 0.0006 179.9987 0.0009 -0.0008 -179.9987 179.9991 -0.0013 0.0012 -179.9992 0.0002 -179.9994 179.9998 0.0002 -0.0005 179.9992 -179.9994 0.0003 0.0012 -179.9987 179.999 -0.0009 179.9993 -0.0007 -0.0002 179.9998 0.0 -179.9996 179.9997 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5824 LenP2D= 20168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.81D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01250 0.01410 0.01601 0.01730 0.01746 0.01820 0.01905 0.01974 0.02003 0.02011 0.02028 0.02054 0.02062 0.02068 0.02089 0.02092 0.02108 0.02112 0.02122 0.02152 0.02154 0.14380 0.16000 0.16000 0.16000 0.16000 0.16019 0.16023 0.16235 0.20617 0.22004 0.22563 0.22729 0.23689 0.24691 0.24775 0.25000 0.25005 0.25678 0.29288 0.33063 0.34307 0.34642 0.34680 0.34758 0.34881 0.34945 0.35145 0.35827 0.36620 0.39264 0.40254 0.41319 0.41459 0.43724 0.44108 0.44464 0.45189 0.45538 0.46005 0.47073 0.47349 0.49738 0.50457 0.50606 0.92597 RFO step: Lambda=-5.04089201D-06. 1 2 3 0.00070511 0.00000180 0.00000000 0.00000180 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 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 D55 D56 D57 D58 D59 D60 D61 D62 2.66240 2.70755 2.65639 1.86856 2.35427 2.78076 2.70475 2.68806 2.69017 2.68137 2.79982 2.68371 2.66223 2.65687 2.06505 2.65635 2.06727 2.65377 2.06852 2.65582 2.06605 2.68543 2.68291 2.07013 2.07320 2.06871 2.12791 1.93939 2.07518 2.14727 2.06073 2.06472 2.16323 2.05524 2.13115 2.10600 2.04603 2.13694 2.01985 2.12640 2.10646 2.12010 2.05662 2.11073 2.09449 2.07796 2.04521 2.03047 2.20750 2.09974 2.06174 2.12171 2.08837 2.07340 2.12142 2.03604 2.14109 2.10606 2.10421 2.08739 2.09158 2.08385 2.09377 2.10556 2.08495 2.09995 2.09828 -0.00014 3.14144 3.14105 0.00035 -3.14155 0.00003 0.00008 -3.14159 -3.14145 0.00006 0.00015 -3.14148 -3.14150 0.00005 3.14151 -0.00005 -0.00003 -3.14159 -0.00009 3.14152 3.14158 0.00000 -3.14153 0.00005 -0.00002 3.14157 -0.00036 -3.14096 3.14127 0.00067 -0.00005 3.14159 3.14151 -0.00004 -3.14156 0.00001 0.00002 3.14159 -3.14158 0.00001 0.00002 -3.14157 0.00000 -3.14158 3.14156 -0.00002 0.00002 -3.14157 3.14156 -0.00002 -0.00002 3.14158 3.14159 0.00001 -3.14158 0.00000 0.00000 3.14159 0.00001 -3.14159 3.14158 -0.00002 0.00071 -0.00091 0.00018 0.00003 0.00071 0.00003 0.00008 -0.00003 -0.00019 0.00011 -0.00002 -0.00002 -0.00009 0.00006 -0.00004 0.00003 0.00000 0.00007 -0.00003 0.00035 -0.00004 -0.00018 -0.00007 -0.00001 -0.00010 -0.00002 0.00009 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00006 -0.00015 0.00008 0.00007 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00043 0.00011 -0.00054 -0.00003 -0.00004 0.00007 0.00000 0.00002 -0.00002 -0.00012 0.00008 0.00005 0.00002 -0.00001 -0.00001 -0.00010 0.00003 0.00007 0.00004 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00106 -0.00176 0.00094 0.00036 0.00108 -0.00046 -0.00018 -0.00033 0.00007 -0.00044 -0.00078 -0.00028 -0.00052 -0.00005 0.00002 -0.00017 0.00004 -0.00035 0.00009 0.00010 -0.00008 -0.00058 -0.00008 -0.00006 -0.00001 -0.00008 -0.00094 -0.00058 -0.00019 0.00057 -0.00038 0.00028 0.00030 -0.00059 -0.00044 0.00051 -0.00007 -0.00014 -0.00014 0.00028 0.00041 -0.00016 -0.00025 0.00004 0.00020 -0.00025 -0.00063 0.00143 -0.00081 -0.00023 -0.00050 0.00073 0.00015 0.00046 -0.00061 0.00011 -0.00018 0.00007 0.00017 -0.00030 0.00013 -0.00033 -0.00034 0.00066 -0.00011 -0.00006 0.00017 -0.00004 -0.00005 -0.00021 0.00011 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00002 0.00005 0.00004 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00012 0.00024 -0.00011 0.00025 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00134 -0.00194 0.00003 -0.00017 0.00060 0.00019 0.00029 0.00012 -0.00029 0.00033 0.00055 0.00017 -0.00017 0.00011 -0.00001 0.00020 0.00002 0.00043 -0.00017 0.00077 -0.00002 -0.00005 -0.00011 0.00003 -0.00029 0.00001 0.00054 0.00001 -0.00006 -0.00048 0.00054 0.00012 -0.00017 0.00005 -0.00012 -0.00046 0.00058 -0.00050 0.00021 0.00029 -0.00028 0.00006 0.00022 -0.00028 0.00019 0.00009 0.00188 0.00003 -0.00191 0.00001 -0.00024 0.00023 -0.00015 0.00006 0.00009 -0.00085 0.00052 0.00033 -0.00004 0.00010 -0.00006 -0.00025 0.00004 0.00022 0.00022 0.00017 -0.00039 0.00064 0.00071 0.00283 -0.00167 -0.00004 0.00002 -0.00036 0.00004 -0.00066 -0.00026 -0.00074 -0.00055 -0.00046 -0.00027 0.00044 0.00028 0.00014 -0.00001 0.00043 0.00036 0.00006 -0.00002 -0.00031 -0.00026 0.00009 0.00014 0.00173 -0.00325 0.00155 -0.00343 0.00024 0.00002 0.00043 0.00020 -0.00014 -0.00007 -0.00007 0.00000 -0.00002 -0.00007 -0.00006 -0.00012 0.00001 -0.00007 0.00017 0.00008 -0.00008 -0.00013 0.00015 0.00011 0.00009 0.00004 0.00001 -0.00003 -0.00008 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00008 0.00239 -0.00371 0.00097 0.00019 0.00168 -0.00028 0.00010 -0.00021 -0.00022 -0.00010 -0.00022 -0.00011 -0.00069 0.00006 0.00001 0.00003 0.00006 0.00009 -0.00008 0.00088 -0.00010 -0.00063 -0.00019 -0.00003 -0.00030 -0.00006 -0.00041 -0.00057 -0.00026 0.00010 0.00016 0.00040 0.00014 -0.00053 -0.00056 0.00005 0.00051 -0.00064 0.00007 0.00057 0.00014 -0.00010 -0.00003 -0.00023 0.00039 -0.00016 0.00125 0.00146 -0.00272 -0.00022 -0.00074 0.00096 0.00000 0.00052 -0.00052 -0.00074 0.00034 0.00040 0.00013 -0.00020 0.00007 -0.00058 -0.00030 0.00088 0.00012 0.00010 -0.00022 0.00060 0.00066 0.00263 -0.00156 -0.00004 0.00001 -0.00034 0.00003 -0.00061 -0.00024 -0.00069 -0.00051 -0.00043 -0.00025 0.00040 0.00026 0.00013 -0.00001 0.00040 0.00033 0.00006 -0.00001 -0.00029 -0.00024 0.00008 0.00013 0.00161 -0.00301 0.00144 -0.00318 0.00023 0.00001 0.00040 0.00018 -0.00013 -0.00006 -0.00007 0.00000 -0.00002 -0.00007 -0.00006 -0.00011 0.00001 -0.00007 0.00015 0.00008 -0.00008 -0.00012 0.00014 0.00010 0.00008 0.00004 0.00001 -0.00003 -0.00007 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00008 2.66480 2.70384 2.65735 1.86876 2.35595 2.78048 2.70485 2.68786 2.68995 2.68126 2.79960 2.68360 2.66154 2.65693 2.06506 2.65638 2.06733 2.65386 2.06843 2.65670 2.06594 2.68480 2.68272 2.07011 2.07290 2.06865 2.12750 1.93883 2.07492 2.14737 2.06089 2.06511 2.16337 2.05470 2.13060 2.10605 2.04654 2.13630 2.01992 2.12697 2.10660 2.12000 2.05658 2.11050 2.09488 2.07780 2.04646 2.03194 2.20478 2.09952 2.06100 2.12267 2.08837 2.07392 2.12090 2.03529 2.14143 2.10646 2.10435 2.08718 2.09166 2.08327 2.09347 2.10644 2.08507 2.10006 2.09806 0.00046 -3.14108 -3.13951 -0.00120 3.14159 0.00005 -0.00026 -3.14156 3.14112 -0.00018 -0.00054 3.14119 3.14126 -0.00020 -3.14127 0.00021 0.00011 3.14159 0.00032 -3.14133 -3.14155 -0.00001 3.14137 -0.00019 0.00006 -3.14149 0.00125 3.13922 -3.14047 -0.00251 0.00018 -3.14158 -3.14128 0.00014 3.14149 -0.00005 -0.00005 3.14159 3.14158 -0.00005 -0.00004 3.14150 0.00001 3.14154 -3.14147 0.00006 -0.00006 3.14150 -3.14148 0.00008 0.00006 -3.14156 -3.14158 -0.00002 3.14153 -0.00003 -0.00001 -3.14157 -0.00003 -3.14159 -3.14156 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000907 0.000145 0.003000 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.076740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 14 15 16 7 10 13 24 10 5 6 9 7 8 10 11 12 13 17 14 18 16 19 15 20 15 16 22 21 23 1.4089 1.4328 1.4057 0.9888 1.2458 1.4715 1.4313 1.4225 1.4236 1.4189 1.4816 1.4202 1.4088 1.406 1.0928 1.4057 1.094 1.4043 1.0946 1.4054 1.0933 1.4211 1.4197 1.0955 1.0971 1.0947 -DE/DX = 0.0007|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A41 7 13 5 5 6 4 4 7 4 4 10 1 1 5 5 5 13 4 4 14 1 1 3 6 6 16 7 7 15 2 2 8 9 9 16 12 12 13 11 11 14 1 2 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 16 16 16 10 24 6 9 9 7 8 8 10 11 11 5 12 12 13 17 17 14 18 18 3 6 6 16 19 19 15 20 20 8 15 15 16 22 22 13 21 21 14 23 23 121.9203 111.1189 118.8989 123.0297 118.0714 118.2996 123.9441 117.7563 122.1061 120.665 117.2289 122.4377 115.7287 121.8336 120.6915 121.473 117.8355 120.9359 120.0057 119.0584 117.182 116.3375 126.4804 120.3062 118.1289 121.5649 119.6545 118.7973 121.5482 116.6563 122.6755 120.6682 120.5626 119.5985 119.8389 119.3958 119.9643 120.6399 119.4589 120.3185 120.2227 -DE/DX = 0.0001|-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|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D55 D56 D57 D58 D59 D60 D61 10 10 7 7 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 1 1 5 5 5 5 17 17 4 4 18 18 6 6 19 19 7 7 20 20 2 2 8 8 9 9 22 1 1 1 1 2 2 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 10 10 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 5 12 3 6 8 15 7 8 7 8 10 11 10 11 14 18 14 18 1 12 1 12 13 17 13 17 1 3 1 3 16 19 16 19 15 20 15 20 2 15 2 15 16 22 16 22 14 23 14 23 13 21 13 21 12 21 12 21 11 23 11 -0.0081 -180.0089 -180.0312 0.0202 180.0023 0.0019 0.0046 -180.0 180.0079 0.0034 0.0084 180.0062 180.0052 0.003 -180.0049 -0.0031 -0.0016 180.0002 -0.0049 -180.0041 -180.0007 0.0001 180.0035 0.003 -0.001 -180.0015 -0.0204 180.0364 -180.0183 0.0385 -0.0027 -180.0001 -180.0048 -0.0022 180.0017 0.0007 0.0009 180.0 180.0004 0.0008 0.0009 180.0013 -0.0001 180.0008 -180.0019 -0.001 0.0009 180.0014 -180.0018 -0.0013 -0.0011 -180.0006 -180.0001 0.0003 180.0006 0.0002 0.0002 -180.0002 0.0005 -180.0 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,16,9,11,15,12,8,13,4,6,5,7,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s4;s1s3s6;s6;s7;s2s8;s9;s12s13;s11s14;s8;s9;s11;s12;s15;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498210 0.000000 2.186849 7.522896 0.000000 2.865135 4.867045 3.656803 0.000000 2.451682 3.635307 4.068369 1.464540 0.000000 2.470629 6.089411 2.419695 1.410712 2.469848 0.000000 1.381836 4.118128 3.463288 2.471789 1.408979 2.811315 0.000000 3.701938 2.339638 5.465793 2.527416 1.405032 3.780457 2.410554 0.000000 4.272909 5.180748 4.842565 1.408084 2.520262 2.428368 3.778225 2.998493 0.000000 1.416437 6.387788 1.203444 2.513147 2.874493 1.470232 2.434009 4.276768 3.789369 0.000000 3.745990 7.308263 2.915918 2.445313 3.769816 1.408052 4.218878 4.969435 2.804029 2.470089 0.000000 2.342920 3.685050 4.526154 3.789891 2.474708 4.217205 1.408548 2.831328 4.990744 3.669800 5.623519 0.000000 4.122401 1.376490 6.166788 3.785964 2.416063 4.882950 2.743449 1.397832 4.393868 5.050981 6.177311 2.407146 0.000000 5.100805 6.557675 5.095644 2.428709 3.787214 2.793469 4.899488 4.390020 1.392522 4.263208 2.418200 6.207620 5.783904 0.000000 3.621838 2.442290 5.801215 4.304792 2.842126 5.084656 2.406497 2.464157 5.240749 4.834939 6.475477 1.387142 1.410841 6.582537 0.000000 4.894594 7.507538 4.304311 2.816713 4.280536 2.424384 5.081713 5.213538 2.428938 3.752951 1.391046 6.477840 6.553573 1.403933 7.116100 0.000000 4.619886 2.534005 6.177189 2.795530 2.181300 4.188847 3.414770 1.090050 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3.918926 5.194999 4.089350 2.160194 5.158234 3.437557 2.088518 0.000000 4.060136 8.343858 2.532042 3.454434 4.662855 2.163516 4.852946 5.963630 3.919362 2.637725 1.094612 6.220779 7.115986 3.444172 7.234654 2.186229 6.261423 5.013242 0.000000 2.565991 4.657951 4.708443 4.645166 3.451747 4.832119 2.159609 3.920964 5.948817 3.998679 6.216578 1.093306 3.444342 7.104408 2.185940 7.226129 5.013217 6.220604 6.616555 0.000000 4.557404 2.749535 6.844702 5.421882 3.952122 6.194632 3.428397 3.451370 6.352893 5.869957 7.604150 2.172309 2.193660 7.719282 1.097089 8.274884 4.331455 6.178872 8.272885 2.525453 0.000000 6.205474 7.128147 6.185338 3.448485 4.708206 3.914664 5.924274 5.098800 2.167289 5.394959 3.431217 7.172520 6.496836 1.095468 7.422683 2.182520 4.565852 2.478089 4.353812 8.079443 8.490023 0.000000 5.894118 8.674466 4.951828 3.953544 5.424381 3.444062 6.198221 6.352972 3.444092 4.649974 2.173155 7.598905 7.718438 2.186024 8.272912 1.094714 6.206624 4.336855 2.529954 8.265217 9.368620 2.515841 0.000000 6.059090 0.988802 8.261379 5.767282 4.437863 6.937593 4.681739 3.236174 6.197673 7.107164 8.221065 3.937025 1.988802 7.594978 2.543952 8.511187 3.536403 5.624914 9.100717 4.685426 2.391631 8.101724 9.578163 0.000000 0.9494598 0.4071630 0.2849612 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6328 NPrTT= 33256 LenC2= 5809 LenP2D= 20055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -724.692461931789 -724.615946120690 0.076515811099 -724.839254052185 -0.223307931496 -724.867382347335 -0.028128295149 -724.943267825881 -0.075885478546 -724.950180007252 -0.006912181371 -724.950930278913 -0.000750271661 -724.951015355103 -0.000085076190 -724.951029784500 -0.000014429397 -724.950915229399 0.000114555101 -724.950914936163 0.000000293236 -724.950915469977 -0.000000533813 -724.950915534573 -0.000000064596 -724.950915572693 -0.000000038120 -724.950915575091 -0.000000002398 -724.950915575178 -0.000000000087 -724.950915575219 -0.000000000041 -724.950915575227 -0.000000000008 -724.950915575 18 7.222835211914e+02 -3.695429581422e+03 1.246440776199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77279304e-01 -1.45516228e+00 -1.65321890e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002844824 -0.001135667 -0.000004598 -0.020483696 -0.014945520 -0.000000399 0.057446919 0.047695302 -0.000002025 -0.012125963 0.000661951 0.000000297 0.005342510 -0.003441409 0.000001073 0.003369232 0.005812301 -0.000006688 -0.014697943 0.006288694 -0.000001293 0.000479643 0.001832959 -0.000002374 -0.005396306 -0.005307972 0.000000591 -0.032214555 -0.027905824 0.000014906 0.007481989 0.010167338 -0.000001561 0.006637487 0.003930592 -0.000002952 0.003977041 -0.003021323 0.000000826 0.001392190 -0.011803706 -0.000000607 -0.003902949 -0.003217432 0.000000758 0.010679689 -0.001816646 0.000000398 -0.002695355 -0.001147168 0.000000710 -0.000195942 -0.002223777 0.000000145 -0.000988645 0.001116296 0.000000431 0.001101892 0.001176998 0.000000790 -0.006189789 0.001471608 0.000000475 0.000471979 -0.002713133 0.000000049 0.003558804 -0.000729874 0.000000177 -0.000203406 -0.000744589 0.000000872 0.057446919 0.011304837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.959986233221 -724.959999588150 -0.000013354929 -724.959989358965 0.000010229185 -724.960011955438 -0.000022596472 -724.960012883239 -0.000000927801 -724.960012928425 -0.000000045186 -724.960012937220 -0.000000008795 -724.960012937429 -0.000000000209 -724.960012937470 -0.000000000041 -724.960012937486 -0.000000000016 -724.960012937 10 7.215201034425e+02 -3.671235838401e+03 1.234786339674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823103 -18.806929 -18.760055 -10.035924 -9.985819 -9.983166 -9.949921 -9.944595 -9.942353 -9.932402 -9.932337 -9.928903 -9.928430 -9.927873 -9.927319 -9.924117 -1.018559 -0.985174 -0.948983 -0.814447 -0.794595 -0.734328 -0.712655 -0.698859 -0.682561 -0.614027 -0.600275 -0.584049 -0.558258 -0.527869 -0.521050 -0.490632 -0.458178 -0.452113 -0.423740 -0.419555 -0.419419 -0.403296 -0.399905 -0.392475 -0.379419 -0.374036 -0.355926 -0.351105 -0.350151 -0.333812 -0.323740 -0.320698 -0.301086 -0.285747 -0.269848 -0.249335 -0.234228 -0.227732 -0.202159 -0.098563 -0.083782 -0.045896 -0.023802 0.000931 0.018297 0.056413 0.071285 0.077609 0.097154 0.115173 0.118454 0.129821 0.130262 0.134180 0.143574 0.157013 0.173582 0.186109 0.193179 0.200300 0.214704 0.219664 0.234244 0.234859 0.246564 0.256265 0.263440 0.266473 0.271245 0.275954 0.300212 0.302712 0.308448 0.316037 0.329030 0.329416 0.343650 0.353799 0.355506 0.357623 0.360899 0.367055 0.377438 0.380379 0.381989 0.393794 0.401107 0.406076 0.412351 0.423151 0.441399 0.446281 0.451276 0.456815 0.480457 0.493436 0.509243 0.522487 0.527514 0.546882 0.559093 0.586224 0.593861 0.605540 0.620902 0.639414 0.659435 0.678200 0.687429 0.690561 0.697328 0.713688 0.746383 0.786666 0.818170 0.833815 0.851925 0.854200 0.874931 0.886935 0.912076 0.937725 0.957991 0.964969 0.976003 0.987846 0.998153 1.010503 1.058708 1.061234 1.119148 1.137172 1.152958 1.159018 1.195936 1.237697 1.250662 1.256664 1.375793 1.425162 1.469865 1.654444 1.719626 1.768439 22.221611 22.426037 22.466703 22.537300 22.545785 22.563646 22.595698 22.644752 22.667565 22.691891 22.722739 22.752479 22.782829 41.494801 41.532097 41.556784 29.114605 29.116917 29.116689 15.956000 15.956595 15.954353 15.953397 15.952743 15.952589 15.954653 15.955496 15.953995 15.954138 15.954045 15.955634 15.953154 2.507679 2.579442 2.734391 1.561805 1.583443 1.600370 1.670295 1.851286 1.709597 1.678529 1.654999 1.732401 1.533052 1.750495 1.333640 1.551745 1.504654 1.422636 1.475161 1.366080 1.364185 1.268904 1.402195 1.672309 2.239996 1.321743 1.623194 1.149711 1.696272 1.636068 1.671435 2.039475 2.071243 1.514736 1.588847 1.339594 2.442396 1.284920 1.876124 1.723550 1.439922 1.654880 1.646392 1.962361 1.508823 2.268017 1.810817 1.467644 1.850612 1.315852 1.304605 1.373625 2.076853 1.801092 1.856524 1.593179 1.695246 1.338376 1.534530 1.608014 1.284292 1.421084 1.496418 1.227135 1.476067 1.622808 1.599740 1.280574 1.863596 1.291657 1.320591 1.671374 1.681696 2.123655 1.373828 1.405798 1.618121 1.725603 1.442174 1.448002 1.777900 2.278062 1.454732 2.354539 1.931086 2.256526 1.977855 2.227067 1.444750 2.173464 2.233893 2.242739 1.484748 1.567119 2.353060 2.404686 1.522576 2.346472 1.621541 2.688199 2.338039 2.368382 2.767414 2.200167 3.341726 2.741752 2.645918 2.470658 2.613536 2.650040 2.366950 2.282936 2.668208 2.451200 2.485887 2.268808 2.659410 2.674438 2.896689 2.834126 2.760044 2.929359 2.861995 2.882366 2.867294 2.775301 2.876235 2.822067 2.701838 2.801543 2.899052 2.834126 2.633719 2.944907 2.855253 2.885095 3.039788 2.832607 2.862448 2.937379 2.920181 5.111021 5.170218 5.360109 57.411292 57.405437 57.405787 57.404804 57.405903 57.402408 57.404244 57.402462 57.399787 57.400257 57.398329 57.386446 57.380142 105.847515 105.844445 105.840332 7.215201034425D+02 PT675.700S Tue Mar 6 12:35:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C H H H H H H H H -0.236144 -0.427232 -0.171618 0.314099 0.309187 0.075695 0.129768 -0.509580 -0.361475 0.044959 -0.361614 -0.325582 0.287803 -0.240519 -0.400992 -0.231400 0.251515 0.235001 0.275229 0.268843 0.234619 0.237944 0.242807 0.358687 0.00000 -9.98317 -9.94992 -9.94460 -9.94235 -9.93240 -9.93234 -9.92890 -9.92843 -9.92787 -9.92732 -9.92412 -1.01856 -0.98517 -0.94898 -0.81445 -0.79460 -0.73433 -0.71265 -0.69886 -0.68256 -0.61403 -0.60028 -0.58405 -0.55826 -0.52787 -0.52105 -0.49063 -0.45818 -0.45211 -0.42374 -0.41956 -0.41942 -0.40330 -0.39991 -0.39248 -0.37942 -0.37404 -0.35593 -0.35111 -0.35015 -0.33381 -0.32374 -0.32070 -0.30109 -0.28575 -0.26985 -0.24934 -0.23423 -0.22773 -0.20216 -0.09856 -0.08378 -0.04590 -0.02380 0.00093 0.01830 0.05641 0.07129 0.07761 0.09715 0.11517 0.11845 0.12982 0.13026 0.13418 0.14357 0.15701 0.17358 0.18611 0.19318 0.20030 0.21470 0.21966 0.23424 0.23486 0.24656 0.25627 0.26344 0.26647 0.27124 0.27595 0.30021 0.30271 0.30845 0.31604 0.32903 0.32942 0.34365 0.35380 0.35551 0.35762 0.36090 0.36706 0.37744 0.38038 0.38199 0.39379 0.40111 0.40608 0.41235 0.42315 0.44140 0.44628 0.45128 0.45682 0.48046 0.49344 0.50924 0.52249 0.52751 0.54688 0.55909 0.58622 0.59386 0.60554 0.62090 0.63941 0.65944 0.67820 0.68743 0.69056 0.69733 0.71369 0.74638 0.78667 0.81817 0.83381 0.85192 0.85420 0.87493 0.88693 0.91208 0.93772 0.95799 0.96497 0.97600 0.98785 0.99815 1.01050 1.05871 1.06123 1.11915 1.13717 1.15296 1.15902 1.19594 1.23770 1.25066 1.25666 1.37579 1.42516 1.46987 1.65444 1.71963 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1.17440 0.81414 0.75543 0.53726 0.94243 0.91487 0.75046 0.13411 -0.03063 0.24003 0.51257 0.23832 0.51731 0.24965 0.50954 0.21301 0.50968 0.22394 0.51217 0.25771 0.51505 0.24967 0.51456 0.24537 0.48412 0.15634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C H H H H H H H H -0.247933 -0.432613 -0.202649 0.314805 0.306783 0.076138 0.137642 -0.495829 -0.360514 0.061034 -0.351584 -0.324297 0.277419 -0.234156 -0.382732 -0.232511 0.249106 0.233037 0.277457 0.266377 0.230121 0.235282 0.240072 0.359544 0.00000 -1.06597287e+00 -1.47512973e+00 1.92141214e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7094 -3.7494 0.0005 4.6259 -66.9050 -98.4577 -95.5017 -15.8919 0.0011 0.0026 20.0498 -11.5029 -8.5469 -15.8919 0.0011 0.0026 -80.8509 -45.9750 -0.0366 -6.5411 -10.6454 -0.0133 1.9781 8.1084 -0.0097 0.0042 -2325.4264 -1454.8599 -100.2198 -91.7885 0.0321 -168.0725 0.0093 0.0476 -0.0052 -810.8530 -603.1945 -264.2043 0.0174 0.0215 18.5208 0 -724.9600129 6.473E-9 3.375E-4 14.9065205,-8.5521226,-6.3543979,-11.8152651,0.0008232,0.0019274 C01 [X(C13H8O3)] -1.0659729 -1.4751297 0.0001921 @ 0.001437314 0.000064774 0.000021946 -0.000053942 -0.000148586 0.000000106 0.000773153 0.000280470 0.000045683 0.000082907 -0.000059401 0.000002449 0.000112788 0.000235509 -0.000001659 0.000321043 0.000187695 0.000032373 -0.000724712 -0.000592672 0.000009951 -0.000059562 -0.000165082 0.000000412 -0.000134797 -0.000014194 -0.000004011 -0.001880746 -0.000007182 -0.000112156 0.000050971 0.000041841 0.000007094 0.000395924 0.000196606 0.000001461 0.000066216 0.000423442 -0.000000342 0.000107360 0.000056981 0.000000459 -0.000417326 -0.000356544 -0.000001789 -0.000070040 -0.000095869 -0.000002404 -0.000001804 0.000034304 0.000000609 0.000017720 -0.000007627 0.000000017 -0.000056438 0.000018662 -0.000000746 -0.000013572 -0.000042713 0.000000348 0.000102859 -0.000017901 -0.000000109 0.000002517 0.000008221 0.000000970 -0.000021629 -0.000017719 -0.000000849 -0.000036203 -0.000023016 0.000000188 204.13729999999993 AuxInfo=1/0/N:14,16,9,11,15,12,8,13,4,6,5,7,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s4;s1s3s6;s6;s7;s2s8;s9;s12s13;s11s14;s8;s9;s11;s12;s15;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000263574 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,16,9,11,15,12,8,13,4,6,5,7,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s4;s1s3s6;s6;s7;s2s8;s9;s12s13;s11s14;s8;s9;s11;s12;s15;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17609.inp" -scrdir="/scratch/" chk=000263574-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 000263574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001963 0.000347 0.004285 0.001459 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.301086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.9693713629 176 416 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,16,9,11,15,12,8,13,4,6,5,7,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s4;s1s3s6;s6;s7;s2s8;s9;s12s13;s11s14;s8;s9;s11;s12;s15;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612158 0.000000 2.288175 7.719386 0.000000 2.878867 4.944303 3.714929 0.000000 2.482563 3.708788 4.172528 1.471513 0.000000 2.476199 6.192063 2.437637 1.431290 2.499922 0.000000 1.408884 4.204395 3.585217 2.485586 1.423576 2.838097 0.000000 3.747361 2.392912 5.585848 2.551558 1.418919 3.826322 2.433376 0.000000 4.300342 5.264981 4.883270 1.422462 2.543740 2.447063 3.810456 3.039201 0.000000 1.432772 6.520617 1.245826 2.549093 2.930063 1.481600 2.484436 4.346170 3.826486 0.000000 3.760703 7.418651 2.883933 2.477663 3.810172 1.420157 4.257800 5.026022 2.825164 2.477384 0.000000 2.385982 3.746030 4.672531 3.796932 2.475258 4.245104 1.408791 2.828067 5.014550 3.727436 5.663857 0.000000 4.206966 1.405699 6.335288 3.828152 2.454900 4.952471 2.799976 1.405955 4.443873 5.152908 6.255011 2.440321 0.000000 5.134702 6.653021 5.110914 2.460726 3.825779 2.819198 4.944987 4.444051 1.405682 4.299578 2.439017 6.246644 5.847761 0.000000 3.684839 2.480394 5.961364 4.324940 2.855034 5.130411 2.432906 2.456488 5.274639 4.912972 6.531958 1.405398 1.421070 6.631655 0.000000 4.925384 7.620619 4.287604 2.858848 4.329683 2.449843 5.132956 5.279181 2.453800 3.778569 1.404316 6.526970 6.634551 1.419735 7.178905 0.000000 4.666621 2.563313 6.288844 2.825914 2.196950 4.239999 3.440835 1.092780 2.763501 5.045253 5.233940 3.920081 2.146083 4.120029 3.430063 5.192297 0.000000 4.963960 4.650088 5.853802 2.185519 2.786369 3.445424 4.193747 2.729200 1.093950 4.726457 3.918926 5.194999 4.089349 2.160195 5.158233 3.437558 2.088518 0.000000 4.060136 8.343857 2.532043 3.454434 4.662855 2.163515 4.852946 5.963629 3.919362 2.637725 1.094612 6.220778 7.115985 3.444171 7.234654 2.186228 6.261423 5.013242 0.000000 2.565990 4.657951 4.708442 4.645165 3.451747 4.832119 2.159609 3.920963 5.948816 3.998678 6.216577 1.093305 3.444342 7.104408 2.185940 7.226129 5.013216 6.220603 6.616554 0.000000 4.557405 2.749535 6.844702 5.421883 3.952122 6.194633 3.428397 3.451371 6.352893 5.869958 7.604150 2.172309 2.193661 7.719283 1.097089 8.274884 4.331455 6.178872 8.272885 2.525454 0.000000 6.205474 7.128147 6.185338 3.448485 4.708206 3.914663 5.924274 5.098800 2.167289 5.394958 3.431218 7.172520 6.496835 1.095469 7.422682 2.182521 4.565852 2.478089 4.353811 8.079442 8.490024 0.000000 5.894118 8.674466 4.951828 3.953544 5.424381 3.444061 6.198221 6.352972 3.444093 4.649973 2.173155 7.598905 7.718437 2.186024 8.272912 1.094714 6.206625 4.336856 2.529954 8.265217 9.368620 2.515842 0.000000 6.059090 0.988801 8.261379 5.767281 4.437863 6.937593 4.681739 3.236173 6.197672 7.107164 8.221065 3.937025 1.988802 7.594978 2.543952 8.511187 3.536403 5.624913 9.100717 4.685426 2.391632 8.101724 9.578163 0.000000 C13H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,16,9,11,15,12,8,13,4,6,5,7,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s5;s4;s1s3s6;s6;s7;s2s8;s9;s12s13;s11s14;s8;s9;s11;s12;s15;s14;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9494598 0.4071630 0.2849612 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= 6328 NPrTT= 33256 LenC2= 5809 LenP2D= 20055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -724.707759434001 -724.566392352729 0.141367081272 -724.829947961340 -0.263555608611 -724.892536855897 -0.062588894557 -724.952531688768 -0.059994832870 -724.959238342614 -0.006706653846 -724.959983806555 -0.000745463941 -724.960045977909 -0.000062171353 -724.960065496925 -0.000019519016 -724.959990793716 0.000074703210 -724.959990657680 0.000000136036 -724.959991016322 -0.000000358642 -724.959991072909 -0.000000056587 -724.959991095220 -0.000000022312 -724.959991097604 -0.000000002384 -724.959991097697 -0.000000000094 -724.959991097727 -0.000000000029 -724.959991097731 -0.000000000004 -724.959991098 18 7.215202593038e+02 -3.671236161235e+03 1.234786539470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093493. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.87D-15 1.33D-09 XBig12= 7.14D+02 1.50D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.87D-15 1.33D-09 XBig12= 1.29D+02 1.67D+00. 72 vectors produced by pass 2 Test12= 8.87D-15 1.33D-09 XBig12= 8.60D-01 1.23D-01. 72 vectors produced by pass 3 Test12= 8.87D-15 1.33D-09 XBig12= 5.57D-04 3.18D-03. 64 vectors produced by pass 4 Test12= 8.87D-15 1.33D-09 XBig12= 1.30D-07 3.27D-05. 16 vectors produced by pass 5 Test12= 8.87D-15 1.33D-09 XBig12= 1.21D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 8.87D-15 1.33D-09 XBig12= 4.60D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.092 6.728 169.022 -0.006 0.000 56.615 493.523 -12.218 394.152 -0.020 0.006 84.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.700S Tue Mar 6 12:41:32 2018 -18.82310 -18.80693 -18.76005 -10.03592 -9.98582 -9.98316 -9.94992 -9.94459 -9.94235 -9.93240 -9.93234 -9.92890 -9.92843 -9.92787 -9.92732 -9.92411 -1.01856 -0.98517 -0.94898 -0.81444 -0.79459 -0.73433 -0.71265 -0.69886 -0.68256 -0.61402 -0.60027 -0.58405 -0.55826 -0.52787 -0.52105 -0.49063 -0.45817 -0.45211 -0.42374 -0.41955 -0.41942 -0.40330 -0.39990 -0.39247 -0.37942 -0.37403 -0.35592 -0.35110 -0.35015 -0.33381 -0.32374 -0.32070 -0.30108 -0.28575 -0.26985 -0.24933 -0.23422 -0.22773 -0.20216 -0.09856 -0.08378 -0.04589 -0.02380 0.00093 0.01830 0.05643 0.07129 0.07761 0.09716 0.11517 0.11846 0.12983 0.13026 0.13418 0.14358 0.15702 0.17359 0.18612 0.19318 0.20031 0.21471 0.21967 0.23425 0.23489 0.24658 0.25627 0.26346 0.26650 0.27125 0.27596 0.30021 0.30271 0.30846 0.31604 0.32905 0.32942 0.34365 0.35381 0.35551 0.35763 0.36090 0.36707 0.37745 0.38038 0.38199 0.39380 0.40114 0.40607 0.41235 0.42316 0.44140 0.44628 0.45127 0.45681 0.48046 0.49345 0.50924 0.52249 0.52752 0.54688 0.55910 0.58622 0.59386 0.60555 0.62090 0.63941 0.65943 0.67820 0.68743 0.69056 0.69733 0.71368 0.74638 0.78666 0.81817 0.83380 0.85193 0.85420 0.87493 0.88694 0.91208 0.93773 0.95799 0.96498 0.97602 0.98785 0.99816 1.01049 1.05872 1.06124 1.11915 1.13718 1.15296 1.15902 1.19593 1.23770 1.25066 1.25666 1.37579 1.42516 1.46987 1.65445 1.71962 1.76845 22.22161 22.42604 22.46670 22.53730 22.54579 22.56365 22.59570 22.64476 22.66757 22.69190 22.72274 22.75248 22.78283 41.49480 41.53210 41.55679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C H H H H H H H H -0.247952 -0.432610 -0.202638 0.314777 0.306843 0.076139 0.137735 -0.495905 -0.360563 0.061019 -0.351549 -0.324316 0.277385 -0.234163 -0.382702 -0.232505 0.249097 0.233049 0.277457 0.266382 0.230117 0.235287 0.240069 0.359546 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 16 O O O C C C C C C C C C C C C C -0.247952 -0.073063 -0.202638 0.314777 0.306843 0.076139 0.137735 -0.246808 -0.127515 0.061019 -0.074091 -0.057934 0.277385 0.001124 -0.152585 0.007563 0.00000 1.11002069e+00 -1.44229062e+00 -1.90814001e-04 2.43091667e+02 6.72760364e+00 1.69022474e+02 -6.24898117e-03 -3.37429577e-04 5.66151831e+01 -1.2134 0.0007 0.0008 0.0009 6.5055 13.4637 64.9880 88.9164 142.8279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9806 88.9082 142.8255 178.8173 188.1202 248.1159 304.1298 333.3717 354.0281 367.4829 379.8129 422.0559 440.4467 446.5309 470.6926 500.4605 577.2306 600.6345 604.4910 632.3847 663.2518 700.3358 719.3454 722.2250 773.1609 787.0831 807.2220 841.3315 876.5638 889.6631 894.0981 935.2906 964.1980 980.9190 1007.0202 1016.5102 1047.1821 1091.8276 1131.1783 1148.5911 1179.0955 1188.0291 1216.0400 1232.8521 1246.2900 1278.1586 1318.2448 1389.0480 1395.0284 1438.1220 1443.6008 1483.5331 1500.4701 1566.7253 1590.2108 1616.3361 1637.6459 1668.1632 3128.3577 3136.6419 3150.8793 3161.9397 3173.3119 3176.0056 3178.5519 3589.6234 7.2183 4.3227 5.0819 8.5134 5.7527 4.6543 7.9310 1.1223 8.4619 6.1436 6.5554 3.3370 3.5042 5.2361 8.6773 3.1999 8.7575 6.9864 3.4821 6.3516 4.3483 6.5530 3.0954 7.5966 3.5510 1.4867 1.5056 6.9697 1.7152 6.6540 1.4340 1.3391 9.0972 1.3818 1.3441 3.5183 1.9674 2.5070 1.4186 1.3819 1.1502 1.9882 2.1094 3.4720 1.7888 1.5108 2.3274 7.2884 5.6892 2.7487 2.8202 3.0717 3.4395 6.3534 7.9678 6.4089 6.9146 11.9558 1.0905 1.0860 1.0895 1.0950 1.0984 1.0938 1.0942 1.0662 0.0180 0.0201 0.0611 0.1604 0.1199 0.1688 0.4322 0.0735 0.6249 0.4888 0.5572 0.3502 0.4005 0.6151 1.1327 0.4722 1.7192 1.4850 0.7497 1.4966 1.1270 1.8937 0.9437 2.3346 1.2506 0.5426 0.5780 2.9067 0.7765 3.1030 0.6754 0.6901 4.9830 0.7833 0.8031 2.1419 1.2711 1.7608 1.0694 1.0741 0.9421 1.6533 1.8379 3.1092 1.6370 1.4542 2.3829 8.2855 6.5233 3.3494 3.4628 3.9831 4.5625 9.1884 11.8713 9.8650 10.9260 19.6023 6.2882 6.2954 6.3731 6.4502 6.5171 6.5008 6.5133 8.0946 1.6293 4.4609 0.1561 0.0389 2.2155 0.9982 5.4916 146.9148 2.3749 0.6718 2.0274 0.3039 1.7777 12.0508 0.2415 0.7456 3.4100 5.2952 20.8848 4.7336 32.3568 0.5030 7.1743 5.6121 8.6599 44.2407 66.0296 39.8933 16.7062 25.4423 0.8239 2.0193 191.7960 2.3298 0.1846 8.5203 3.9299 3.8915 34.4916 213.3696 8.7380 52.7352 9.6892 25.6915 5.1359 30.5178 71.5403 29.9032 23.3702 23.8365 11.0961 86.7070 30.8063 58.7018 32.1837 41.8675 6.1750 388.8130 13.7236 2.8239 7.0947 7.2736 13.6801 13.3065 1.6563 57.0877 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.32 0.00 0.00 0.35 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.28 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 -0.26 0.00 0.00 0.16 0.00 0.00 -0.41 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.25 0.00 0.00 0.23 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 -0.23 0.00 0.00 -0.33 0.00 0.00 0.02 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