Gaussian 09 GINC-KIMIK2025 CBGUSER 000253320 EM64L-G09RevD.01 15-Feb-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 140.0951 0 1 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,11,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:21OO1CCCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s6;s7s9;s1s2s5;s3;s4;s5;s6;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11211.inp" -scrdir="/scratch/" chk=000253320.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 000253320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 21 11 4 5 6 12 5 7 13 11 14 8 9 15 8 10 16 17 18 10 19 20 1.3791 0.9942 1.2096 1.5422 1.5309 1.553 1.0854 1.5309 1.553 1.0854 1.4843 1.1027 1.5771 1.5326 1.092 1.5771 1.5326 1.092 1.0947 1.0952 1.3481 1.0708 1.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 11 4 4 5 5 6 3 3 5 5 7 3 3 4 4 11 3 3 3 8 8 9 4 4 4 8 8 10 6 6 6 7 7 17 6 6 10 7 7 9 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 21 6 12 6 12 12 7 13 7 13 13 11 14 11 14 14 8 9 15 9 15 15 8 10 16 10 16 16 7 17 18 17 18 18 10 19 19 9 20 20 2 5 5 112.4971 103.9416 124.5042 119.8649 119.4449 116.3191 103.9416 124.5038 119.8653 119.444 116.3198 117.2442 120.3874 117.2445 120.3889 112.1576 98.583 109.3934 114.6813 98.6558 116.9954 116.1598 98.5831 109.3932 114.6813 98.6558 116.9954 116.1599 93.1322 114.2254 113.5877 114.2254 113.5877 107.7641 107.9064 122.1542 129.9381 107.9063 122.1542 129.9381 119.3327 109.5422 131.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 6 6 12 12 6 6 12 12 4 4 4 5 5 5 12 12 12 7 7 13 13 3 3 3 5 5 5 13 13 13 3 3 4 4 14 14 3 3 3 9 9 9 15 15 15 3 3 8 8 15 15 4 4 4 10 10 10 16 16 16 4 4 8 8 16 16 6 6 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 2 5 7 13 7 13 11 14 11 14 8 9 15 8 9 15 8 9 15 11 14 11 14 8 10 16 8 10 16 8 10 16 1 2 1 2 1 2 7 17 18 7 17 18 7 17 18 10 19 10 19 10 19 6 17 18 6 17 18 6 17 18 9 20 9 20 9 20 7 20 7 20 -0.0032 -179.9964 -0.0003 -136.4687 136.4675 -0.0009 163.2849 20.7509 7.6066 -134.9275 37.4251 -64.9605 162.495 100.3015 -2.0841 -134.6286 -103.2853 154.3291 21.7847 -163.2855 -20.7486 -7.6069 134.9299 -37.4246 64.9611 -162.4945 -100.3012 2.0845 134.6289 103.2858 -154.3286 -21.7842 -145.4578 34.5501 145.523 -34.4691 0.031 -179.9611 -59.0811 59.2942 -176.5444 52.1825 170.5578 -65.2808 177.4951 -64.1296 60.0318 67.5318 -112.08 -34.8035 145.5847 -160.7 19.6882 59.0809 -59.2944 176.5442 -52.1825 -170.5578 65.2808 -177.4953 64.1294 -60.032 -67.5317 112.0801 34.8036 -145.5846 160.7001 -19.6881 -0.0001 -179.5715 179.5713 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3600 LenP2D= 13161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00973 0.01024 0.01035 0.01199 0.01436 0.01565 0.01647 0.01761 0.01878 0.01968 0.02174 0.03181 0.03732 0.03787 0.04280 0.04694 0.05192 0.05527 0.05849 0.06695 0.07793 0.08144 0.08496 0.09900 0.11053 0.11188 0.11415 0.14803 0.15174 0.15764 0.16005 0.16035 0.19133 0.21886 0.22136 0.23683 0.24224 0.25781 0.26453 0.26563 0.28011 0.29296 0.31773 0.33166 0.33931 0.34335 0.34413 0.34588 0.34921 0.35346 0.35559 0.37130 0.37340 0.48909 0.49167 0.49321 0.93087 RFO step: Lambda=-1.46098313D-05. 1 2 3 0.00165392 0.00000405 0.00000000 0.00000454 0.00000294 0.00000294 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 A37 A38 A39 A40 A41 A42 A43 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66160 1.88333 2.37477 2.87840 2.93348 2.98152 2.06560 2.93344 2.98153 2.06560 2.80414 2.06076 2.97421 2.90164 2.07847 2.97421 2.90163 2.07847 2.08883 2.08663 2.58261 2.06713 2.06714 1.89310 1.81265 2.12849 2.09827 2.04462 2.07149 1.81265 2.12848 2.09826 2.04460 2.07151 2.02871 2.08205 2.02872 2.08211 2.01328 1.71919 1.91775 1.97795 1.73432 2.05260 2.02589 1.71918 1.91775 1.97794 1.73432 2.05259 2.02590 1.61913 1.96993 1.97772 1.96993 1.97772 1.93205 1.87241 2.17931 2.22674 1.87242 2.17930 2.22675 2.12014 1.94662 2.21642 0.00021 3.14136 0.00001 -2.39882 2.39882 -0.00001 2.87030 0.33134 0.12359 -2.41536 0.65859 -1.14335 2.84163 1.77254 -0.02940 -2.32761 -1.76993 2.71132 0.41311 -2.87030 -0.33122 -0.12362 2.41546 -0.65861 1.14333 -2.84163 -1.77258 0.02935 2.32757 1.76992 -2.71133 -0.41311 -2.56231 0.57881 2.56341 -0.57867 0.00048 -3.14159 -1.03799 0.99137 -3.07816 0.91519 2.94455 -1.12499 3.11580 -1.13803 1.07563 1.18185 -1.86209 -0.60974 2.62951 -2.82855 0.41070 1.03799 -0.99137 3.07816 -0.91518 -2.94455 1.12499 -3.11581 1.13801 -1.07564 -1.18185 1.86210 0.60973 -2.62950 2.82854 -0.41069 0.00001 -3.04048 3.04048 -0.00001 -0.00145 -0.00034 -0.00111 0.00032 0.00018 -0.00075 -0.00009 0.00018 -0.00075 -0.00009 -0.00102 0.00030 0.00024 -0.00007 -0.00024 0.00024 -0.00007 -0.00024 -0.00022 -0.00025 -0.00029 -0.00050 -0.00050 -0.00006 0.00004 -0.00008 -0.00012 -0.00001 0.00012 0.00004 -0.00008 -0.00012 -0.00001 0.00012 -0.00013 -0.00006 -0.00013 -0.00007 0.00021 -0.00003 -0.00032 0.00012 0.00013 -0.00010 0.00016 -0.00003 -0.00033 0.00012 0.00013 -0.00010 0.00016 -0.00007 0.00016 -0.00003 0.00016 -0.00003 -0.00015 0.00009 0.00007 -0.00015 0.00009 0.00007 -0.00015 0.00015 -0.00019 0.00004 -0.00001 0.00001 0.00000 -0.00015 0.00015 0.00000 -0.00003 -0.00013 -0.00003 -0.00013 0.00004 -0.00001 -0.00004 0.00003 -0.00002 -0.00005 -0.00001 -0.00006 -0.00009 0.00003 0.00013 0.00002 0.00013 -0.00004 0.00001 0.00004 -0.00003 0.00002 0.00006 0.00001 0.00006 0.00009 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00019 0.00009 -0.00031 -0.00013 -0.00023 -0.00008 0.00011 0.00001 0.00006 -0.00009 0.00012 -0.00003 0.00007 -0.00009 0.00000 -0.00019 -0.00009 0.00031 0.00013 0.00023 0.00008 -0.00011 -0.00001 -0.00006 0.00009 -0.00012 0.00003 -0.00007 0.00009 0.00000 -0.00017 0.00017 0.00000 0.00010 -0.00004 -0.00010 0.00005 -0.00015 -0.00019 0.00004 -0.00015 -0.00019 0.00004 0.00027 0.00003 0.00005 0.00015 0.00004 0.00005 0.00015 0.00004 0.00008 0.00004 0.00001 0.00007 0.00007 0.00020 0.00003 0.00016 -0.00026 0.00036 -0.00016 0.00003 0.00016 -0.00026 0.00036 -0.00016 0.00012 0.00014 0.00012 0.00014 -0.00033 -0.00008 -0.00009 0.00004 0.00008 0.00005 -0.00002 -0.00008 -0.00009 0.00004 0.00008 0.00005 -0.00002 0.00002 0.00007 0.00000 0.00007 0.00000 -0.00013 0.00000 -0.00020 0.00022 0.00000 -0.00020 0.00022 0.00030 -0.00029 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00027 -0.00003 -0.00007 0.00017 0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00002 -0.00009 -0.00013 -0.00006 0.00027 0.00002 0.00007 -0.00017 -0.00002 0.00002 -0.00005 0.00001 0.00005 -0.00002 0.00009 0.00013 0.00006 0.00008 0.00010 -0.00009 -0.00007 -0.00001 0.00001 -0.00005 0.00006 -0.00006 -0.00014 -0.00004 -0.00015 -0.00007 0.00003 -0.00008 0.00001 -0.00033 0.00008 -0.00025 -0.00003 -0.00037 0.00005 -0.00006 0.00006 0.00014 0.00004 0.00015 0.00007 -0.00003 0.00008 -0.00001 0.00033 -0.00008 0.00025 0.00003 0.00037 0.00000 -0.00032 0.00032 0.00000 -0.00294 -0.00056 -0.00033 0.00083 0.00135 -0.00137 -0.00034 0.00137 -0.00136 -0.00034 -0.00381 0.00056 0.00068 -0.00073 -0.00079 0.00068 -0.00073 -0.00079 -0.00079 -0.00071 -0.00056 -0.00130 -0.00130 -0.00150 0.00030 -0.00093 0.00004 -0.00239 0.00208 0.00029 -0.00094 0.00006 -0.00238 0.00207 -0.00068 -0.00178 -0.00063 -0.00181 0.00303 -0.00095 -0.00209 0.00075 0.00111 -0.00136 0.00199 -0.00094 -0.00210 0.00075 0.00110 -0.00136 0.00199 0.00043 0.00091 -0.00021 0.00091 -0.00020 -0.00146 0.00052 0.00166 -0.00149 0.00052 0.00166 -0.00149 -0.00002 0.00021 -0.00019 -0.00068 0.00075 -0.00002 -0.00264 0.00262 0.00001 0.00008 -0.00192 0.00036 -0.00164 0.00017 -0.00015 -0.00169 0.00045 0.00013 -0.00142 -0.00084 -0.00116 -0.00270 -0.00020 0.00185 -0.00043 0.00161 -0.00013 0.00019 0.00173 -0.00038 -0.00007 0.00147 0.00085 0.00117 0.00271 -0.00117 0.00037 -0.00052 0.00102 -0.00085 0.00068 -0.00059 0.00088 -0.00053 -0.00274 -0.00127 -0.00268 -0.00016 0.00132 -0.00009 0.00041 -0.00654 0.00152 -0.00543 0.00126 -0.00569 0.00058 -0.00089 0.00051 0.00273 0.00126 0.00267 0.00015 -0.00132 0.00009 -0.00040 0.00654 -0.00151 0.00543 -0.00125 0.00569 -0.00001 -0.00743 0.00742 0.00000 -0.00284 -0.00060 -0.00043 0.00088 0.00119 -0.00156 -0.00030 0.00122 -0.00155 -0.00030 -0.00354 0.00058 0.00073 -0.00058 -0.00075 0.00073 -0.00058 -0.00075 -0.00072 -0.00067 -0.00055 -0.00124 -0.00124 -0.00130 0.00032 -0.00078 -0.00022 -0.00203 0.00192 0.00032 -0.00078 -0.00020 -0.00202 0.00191 -0.00057 -0.00165 -0.00052 -0.00167 0.00270 -0.00103 -0.00218 0.00079 0.00119 -0.00131 0.00197 -0.00102 -0.00219 0.00080 0.00119 -0.00132 0.00197 0.00045 0.00098 -0.00020 0.00098 -0.00020 -0.00158 0.00052 0.00145 -0.00128 0.00052 0.00145 -0.00128 0.00028 -0.00008 -0.00020 -0.00069 0.00076 -0.00002 -0.00258 0.00257 0.00001 -0.00019 -0.00195 0.00028 -0.00147 0.00019 -0.00017 -0.00165 0.00044 0.00008 -0.00139 -0.00093 -0.00129 -0.00277 0.00007 0.00187 -0.00036 0.00144 -0.00015 0.00021 0.00168 -0.00038 -0.00002 0.00145 0.00094 0.00130 0.00277 -0.00109 0.00047 -0.00060 0.00095 -0.00086 0.00070 -0.00064 0.00094 -0.00059 -0.00288 -0.00130 -0.00283 -0.00023 0.00135 -0.00018 0.00042 -0.00687 0.00161 -0.00569 0.00123 -0.00606 0.00063 -0.00095 0.00057 0.00287 0.00130 0.00282 0.00023 -0.00135 0.00017 -0.00041 0.00687 -0.00159 0.00569 -0.00122 0.00606 -0.00001 -0.00774 0.00773 0.00000 2.65876 1.88273 2.37433 2.87927 2.93467 2.97996 2.06531 2.93465 2.97997 2.06531 2.80060 2.06134 2.97494 2.90106 2.07772 2.97494 2.90104 2.07772 2.08812 2.08596 2.58206 2.06590 2.06590 1.89180 1.81298 2.12771 2.09805 2.04259 2.07341 1.81297 2.12769 2.09806 2.04258 2.07342 2.02814 2.08041 2.02820 2.08044 2.01597 1.71816 1.91557 1.97874 1.73551 2.05128 2.02786 1.71816 1.91557 1.97874 1.73551 2.05128 2.02787 1.61958 1.97091 1.97752 1.97091 1.97752 1.93047 1.87293 2.18076 2.22546 1.87294 2.18075 2.22547 2.12042 1.94654 2.21622 -0.00048 -3.14107 -0.00002 -2.40140 2.40138 0.00000 2.87010 0.32940 0.12388 -2.41683 0.65878 -1.14352 2.83998 1.77298 -0.02932 -2.32900 -1.77086 2.71003 0.41034 -2.87022 -0.32935 -0.12397 2.41690 -0.65875 1.14354 -2.83995 -1.77296 0.02934 2.32902 1.77086 -2.71003 -0.41034 -2.56340 0.57927 2.56280 -0.57771 -0.00038 -3.14089 -1.03863 0.99231 -3.07875 0.91231 2.94324 -1.12782 3.11557 -1.13668 1.07545 1.18227 -1.86896 -0.60813 2.62382 -2.82731 0.40464 1.03862 -0.99232 3.07874 -0.91231 -2.94325 1.12781 -3.11558 1.13666 -1.07547 -1.18226 1.86897 0.60814 -2.62381 2.82732 -0.40463 0.00000 -3.04822 3.04821 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001455 0.000245 0.007851 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.634526e-05 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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 21 11 4 5 6 12 5 7 13 11 14 8 9 15 8 10 16 17 18 10 19 20 1.4085 0.9966 1.2567 1.5232 1.5523 1.5778 1.0931 1.5523 1.5778 1.0931 1.4839 1.0905 1.5739 1.5355 1.0999 1.5739 1.5355 1.0999 1.1054 1.1042 1.3667 1.0939 1.0939 -DE/DX = -0.0015|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005 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 A42 A43 11 4 4 5 5 6 3 3 5 5 7 3 3 4 4 11 3 3 3 8 8 9 4 4 4 8 8 10 6 6 6 7 7 17 6 6 10 7 7 9 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 21 6 12 6 12 12 7 13 7 13 13 11 14 11 14 14 8 9 15 9 15 15 8 10 16 10 16 16 7 17 18 17 18 18 10 19 19 9 20 20 2 5 5 108.4667 103.8573 121.9536 120.222 117.1482 118.6876 103.8573 121.9527 120.2215 117.1467 118.689 116.2362 119.2929 116.237 119.2961 115.3523 98.5022 109.8791 113.3281 99.3693 117.6052 116.075 98.5019 109.8791 113.3277 99.3694 117.605 116.0756 92.7692 112.8686 113.315 112.8684 113.3151 110.6984 107.2813 124.8655 127.5829 107.2818 124.8647 127.5832 121.4753 111.5332 126.9914 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 21 21 6 6 12 12 6 6 12 12 4 4 4 5 5 5 12 12 12 7 7 13 13 3 3 3 5 5 5 13 13 13 3 3 4 4 14 14 3 3 3 9 9 9 15 15 15 3 3 8 8 15 15 4 4 4 10 10 10 16 16 16 4 4 8 8 16 16 6 6 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 11 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 5 7 13 7 13 11 14 11 14 8 9 15 8 9 15 8 9 15 11 14 11 14 8 10 16 8 10 16 8 10 16 1 2 1 2 1 2 7 17 18 7 17 18 7 17 18 10 19 10 19 10 19 6 17 18 6 17 18 6 17 18 9 20 9 20 9 20 7 20 7 0.0121 -180.0136 0.0006 -137.4422 137.442 -0.0008 164.4558 18.9844 7.0815 -138.3899 37.7344 -65.5091 162.8132 101.5589 -1.6845 -133.3622 -101.4096 155.347 23.6692 -164.456 -18.9778 -7.0828 138.3954 -37.7354 65.5081 -162.8136 -101.5616 1.6819 133.3601 101.4087 -155.3478 -23.6695 -146.8095 33.1631 146.8723 -33.1551 0.0276 -179.9998 -59.4724 56.8014 -176.3657 52.4363 168.7101 -64.457 178.5221 -65.204 61.6288 67.7149 -106.6899 -34.9355 150.6597 -162.0637 23.5315 59.4726 -56.8013 176.3658 -52.4361 -168.7101 64.4571 -178.5227 65.2033 -61.6295 -67.7152 106.6906 34.9349 -150.6593 162.0634 -23.5308 0.0004 -174.2069 174.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 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2.734279 2.680141 0.000000 2.489051 3.359256 2.292475 2.292492 1.090506 2.933546 2.933556 3.780796 2.521878 2.521878 2.185608 3.148689 3.148704 0.000000 5.610616 5.161450 2.252425 3.422897 3.534079 1.099879 3.338940 2.300245 2.247684 3.318474 4.678307 2.570419 4.277330 3.755084 0.000000 5.611136 5.161392 3.422897 2.252421 3.534041 3.338940 1.099879 2.300241 3.318479 2.247686 4.678285 4.277337 2.570437 3.755098 4.361145 0.000000 6.128256 5.005928 2.595135 2.595125 3.815810 2.247467 2.247463 1.105363 3.381817 3.381812 4.871050 2.915165 2.915155 4.414547 2.733194 2.733183 0.000000 6.787191 6.223071 3.414343 3.414340 4.402442 2.252114 2.252113 1.104197 2.666501 2.666502 5.756656 4.085240 4.085245 4.580780 2.718862 2.718864 1.817655 0.000000 5.226367 5.846176 3.323751 3.893772 3.507643 2.339786 3.410277 3.389536 1.093881 2.210862 4.851708 4.198168 4.986356 2.911724 2.673516 4.350531 4.382697 3.536714 0.000000 5.226711 5.846140 3.893763 3.323749 3.507616 3.410276 2.339775 3.389529 2.210866 1.093881 4.851692 4.986348 4.198178 2.911734 4.350529 2.673508 4.382686 3.536710 2.700998 0.000000 0.996616 2.383646 4.472846 4.473148 3.248982 5.822249 5.822592 6.638921 5.906348 5.906544 1.966278 4.533916 4.534425 3.473589 6.402672 6.403264 6.836792 7.644140 6.190830 6.191208 0.000000 2.5627406 0.7536270 0.7004937 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= 129 129 129 129 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3597 LenP2D= 13130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.463795659097 -498.461682817799 0.002112841298 -498.623108174689 -0.161425356889 -498.613424001783 0.009684172906 -498.677629789209 -0.064205787426 -498.684339451387 -0.006709662178 -498.684500723928 -0.000161272541 -498.684509151596 -0.000008427668 -498.684605633115 -0.000096481520 -498.684605597216 0.000000035900 -498.684605828334 -0.000000231118 -498.684605842777 -0.000000014443 -498.684605865341 -0.000000022563 -498.684605866205 -0.000000000864 -498.684605866221 -0.000000000015 -498.684605866218 0.000000000003 -498.684605866 16 4.967538658537e+02 -2.378856757740e+03 7.759245074358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76792516e-01 3.06491023e-01 -5.15080296e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005983471 0.032446289 0.000013074 -0.025011595 -0.067846916 -0.000036961 -0.000236582 -0.003984913 0.002747057 -0.000242723 -0.003977355 -0.002755968 -0.008767301 0.013373123 0.000018793 0.007153254 0.000887558 0.011014041 0.007149627 0.000912760 -0.011014331 0.002172222 0.001513654 0.000002058 0.003510312 -0.009904084 -0.010975935 0.003511503 -0.009929797 0.010952217 0.024172765 0.042717539 0.000033419 -0.005800868 -0.004407519 0.000886614 -0.005801361 -0.004403467 -0.000896457 0.001146716 -0.008320937 -0.000012390 -0.000073523 -0.000884482 -0.004684510 -0.000072713 -0.000894233 0.004682375 -0.005932774 -0.006629411 -0.000006207 0.006391171 0.004068288 0.000003534 0.000598929 0.014973496 -0.007066115 0.000600640 0.014958393 0.007098660 0.001515772 -0.004667986 -0.000002968 0.067846916 0.013079604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.693159286697 -498.693426513042 -0.000267226345 -498.693384163709 0.000042349334 -498.693435233214 -0.000051069506 -498.693437494634 -0.000002261419 -498.693571088767 -0.000133594134 -498.693571225138 -0.000000136371 -498.693571213069 0.000000012069 -498.693571256300 -0.000000043231 -498.693571264926 -0.000000008626 -498.693571265234 -0.000000000309 -498.693571265257 -0.000000000022 -498.693571265254 0.000000000002 -498.693571265 13 4.962657450096e+02 -2.367977003313e+03 7.707616488896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.806033 -18.759882 -10.033880 -9.924000 -9.920113 -9.920109 -9.919738 -9.919624 -9.905994 -9.905505 -9.902204 -1.009277 -0.928980 -0.836424 -0.752850 -0.656581 -0.649277 -0.619376 -0.532470 -0.520972 -0.500463 -0.483656 -0.462034 -0.453980 -0.427793 -0.411625 -0.387055 -0.385647 -0.345592 -0.343976 -0.338293 -0.324311 -0.308614 -0.306198 -0.301245 -0.270466 -0.257705 -0.247706 -0.232011 -0.216517 -0.051196 -0.035245 0.041176 0.078819 0.079113 0.105531 0.111014 0.111338 0.122265 0.129363 0.134030 0.136375 0.148598 0.157222 0.172800 0.183339 0.187583 0.194237 0.203120 0.233104 0.235700 0.247795 0.271983 0.273549 0.296157 0.298878 0.304678 0.310857 0.314603 0.332754 0.340394 0.369746 0.372268 0.380618 0.397774 0.407997 0.410389 0.412357 0.439787 0.439924 0.443280 0.472560 0.485544 0.513743 0.513778 0.518378 0.542193 0.552762 0.555073 0.588251 0.606531 0.640521 0.655805 0.702040 0.748823 0.755389 0.790474 0.833728 0.879203 0.908990 0.910630 0.955156 0.969265 0.994672 0.996857 1.046130 1.054993 1.089145 1.144503 1.186926 1.187820 1.204973 1.222500 1.274519 1.329663 1.403333 1.431713 1.559768 1.724159 22.344042 22.492559 22.540626 22.571751 22.611865 22.632316 22.642987 22.656018 22.690655 41.451961 41.545861 29.116261 29.117343 15.957599 15.955016 15.959084 15.959223 15.957437 15.957175 15.954195 15.957457 15.957161 2.503500 2.841947 1.343131 1.520438 1.536779 1.479520 1.694464 1.574651 1.399813 1.446515 1.148831 1.314209 1.158718 1.253159 2.101389 1.603030 1.481749 1.458906 1.189417 1.752542 1.489721 1.369973 1.261128 1.409812 2.274825 1.550747 1.457792 2.247337 1.420876 2.272811 1.368102 1.577092 1.140240 1.464728 1.627380 1.301589 1.251867 1.383806 1.130047 1.169120 1.708366 1.132328 1.323886 1.514099 1.719405 1.578702 1.535440 1.491491 1.744430 1.451137 1.269406 1.281404 1.236375 1.646638 1.154430 1.354732 1.533622 1.735301 1.338184 1.539642 2.031907 1.985110 2.169462 1.784095 1.728008 2.190332 1.658024 2.618090 2.239751 2.233316 2.035467 1.645501 2.155849 2.445891 2.396955 2.091098 1.909828 1.762368 1.537502 2.600293 1.750013 2.984221 2.652579 2.495661 2.541384 2.605308 2.949986 2.719474 2.927766 2.913067 2.922458 2.870385 3.045717 3.079903 2.875243 3.151772 3.155517 2.723745 2.775953 2.693573 2.701566 2.751404 2.651212 2.908182 2.902105 2.827385 4.811469 5.203791 57.410480 57.404234 57.408091 57.420371 57.408362 57.381275 57.381147 57.381839 57.382161 105.855504 105.841608 4.962657450096D+02 PT403.900S 2018-02-15T05:47:32.000+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 O O C C C C C C C C C H H H H H H H H H H -0.427864 -0.217320 -0.261104 -0.261094 -0.258107 -0.250753 -0.250754 -0.492907 -0.241466 -0.241470 0.165277 0.285868 0.285890 0.275069 0.255986 0.255987 0.237755 0.249094 0.258554 0.258554 0.374805 0.00000 -9.92011 -9.91974 -9.91962 -9.90599 -9.90551 -9.90220 -1.00928 -0.92898 -0.83642 -0.75285 -0.65658 -0.64928 -0.61938 -0.53247 -0.52097 -0.50046 -0.48366 -0.46203 -0.45398 -0.42779 -0.41162 -0.38706 -0.38565 -0.34559 -0.34398 -0.33829 -0.32431 -0.30861 -0.30620 -0.30124 -0.27047 -0.25771 -0.24771 -0.23201 -0.21652 -0.05120 -0.03524 0.04118 0.07882 0.07911 0.10553 0.11101 0.11134 0.12227 0.12936 0.13403 0.13638 0.14860 0.15722 0.17280 0.18334 0.18758 0.19424 0.20312 0.23310 0.23570 0.24779 0.27198 0.27355 0.29616 0.29888 0.30468 0.31086 0.31460 0.33275 0.34039 0.36975 0.37227 0.38062 0.39777 0.40800 0.41039 0.41236 0.43979 0.43992 0.44328 0.47256 0.48554 0.51374 0.51378 0.51838 0.54219 0.55276 0.55507 0.58825 0.60653 0.64052 0.65581 0.70204 0.74882 0.75539 0.79047 0.83373 0.87920 0.90899 0.91063 0.95516 0.96926 0.99467 0.99686 1.04613 1.05499 1.08915 1.14450 1.18693 1.18782 1.20497 1.22250 1.27452 1.32966 1.40333 1.43171 1.55977 1.72416 22.34404 22.49256 22.54063 22.57175 22.61186 22.63232 22.64299 22.65602 22.69065 41.45196 41.54586 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 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 -18.80603 -18.75988 -10.03388 -9.92400 -9.92011 -9.92011 -9.91974 -9.91962 -9.90599 -9.90551 -9.90220 -1.00928 -0.92898 -0.83642 -0.75285 -0.65658 -0.64928 -0.61938 -0.53247 -0.52097 -0.50046 -0.48366 -0.46203 -0.45398 -0.42779 -0.41162 -0.38706 -0.38565 -0.34559 -0.34398 -0.33829 -0.32431 -0.30861 -0.30620 -0.30124 -0.27047 -0.25771 -0.24771 -0.23201 -0.21652 -0.05120 -0.03524 0.04118 0.07882 0.07911 0.10553 0.11101 0.11134 0.12227 0.12936 0.13403 0.13638 0.14860 0.15722 0.17280 0.18334 0.18758 0.19424 0.20312 0.23310 0.23570 0.24779 0.27198 0.27355 0.29616 0.29888 0.30468 0.31086 0.31460 0.33275 0.34039 0.36975 0.37227 0.38062 0.39777 0.40800 0.41039 0.41236 0.43979 0.43992 0.44328 0.47256 0.48554 0.51374 0.51378 0.51838 0.54219 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85934 0.95600 0.89274 1.02111 1.14965 1.26672 0.23883 0.38795 0.51795 1.13254 0.85917 0.97642 0.85023 1.25166 1.09445 1.02993 0.39696 0.27422 0.38771 1.17432 0.81417 0.73130 0.55838 0.86714 0.88294 0.86350 0.10069 0.17546 0.08459 1.17432 0.81417 0.73130 0.55838 0.86712 0.88291 0.86357 0.10063 0.17556 0.08452 1.17420 0.81413 0.73542 0.57124 0.84320 0.92436 0.90128 -0.00176 0.16652 0.14103 1.17440 0.81410 0.72843 0.60562 0.82709 0.85429 0.91676 0.07068 0.03459 0.21767 1.17440 0.81410 0.72843 0.60562 0.82710 0.85437 0.91668 0.07070 0.03475 0.21748 1.17445 0.81407 0.73448 0.63646 0.91109 0.90472 0.79679 0.23129 0.21534 0.07483 1.17448 0.81405 0.75461 0.52966 0.75597 0.89296 0.92206 0.24111 0.10799 0.03519 1.17448 0.81405 0.75461 0.52965 0.75597 0.89284 0.92218 0.24112 0.10772 0.03545 1.17469 0.81390 0.80984 0.22654 0.90885 0.80142 0.71307 0.12376 0.06455 0.17779 0.51145 0.20174 0.51145 0.20173 0.50867 0.21483 0.51799 0.23372 0.51799 0.23372 0.51597 0.24815 0.51452 0.23676 0.51292 0.23957 0.51292 0.23957 0.47400 0.15042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.422691 -0.253276 -0.252500 -0.252484 -0.269634 -0.243623 -0.243624 -0.493521 -0.228075 -0.228074 0.185587 0.286814 0.286820 0.276503 0.248289 0.248288 0.235878 0.248717 0.247510 0.247510 0.375584 0.00000 5.60772761e-01 2.95895763e-01 1.02740405e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4253 0.7521 0.0003 1.6116 -63.1092 -66.0791 -61.3576 -5.1969 -0.0028 -0.0036 0.4061 -2.5638 2.1577 -5.1969 -0.0028 -0.0036 -52.9100 4.2229 0.0159 11.0026 22.9263 0.0221 0.3564 -0.4588 0.0108 0.0084 -1344.6835 -390.5112 -259.6151 -100.3211 -0.0079 36.0729 -0.0766 0.0877 -0.0358 -345.9466 -292.7378 -101.6435 -0.0447 0.0254 14.6488 0 -498.6935713 6.636E-9 4.391E-4 0.3019292,-1.9061249,1.6041958,-3.8637864,-0.0021171,-0.0026819 C01 [X(C9H10O2)] 0.5607728 0.2958958 0.0001027 @ 0.000568896 -0.001189804 0.000014891 0.000534815 0.000979947 0.000020898 0.000945929 -0.000082170 -0.000525033 0.000950842 -0.000079141 0.000528147 -0.001578931 0.000113791 0.000014779 -0.000150201 0.000284913 -0.000604130 -0.000148873 0.000282077 0.000605143 -0.000320533 -0.000605047 -0.000000501 -0.000696512 0.000348636 0.000057416 -0.000696761 0.000348627 -0.000056430 -0.000396111 0.000174093 -0.000056022 -0.000126731 0.000116684 0.000126552 -0.000125285 0.000116815 -0.000125409 0.000387296 0.000208769 0.000000708 0.000006183 -0.000138754 0.000288660 0.000006566 -0.000137632 -0.000288892 0.000336175 0.000136933 0.000000296 -0.000229324 -0.000206189 -0.000000505 0.000197482 -0.000370024 0.000379406 0.000197553 -0.000368956 -0.000380909 0.000337526 0.000066432 0.000000934 140.0951 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,11,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:21OO1CCCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s6;s7s9;s1s2s5;s3;s4;s5;s6;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253320 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,11,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:21OO1CCCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s6;s7s9;s1s2s5;s3;s4;s5;s6;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20628.inp" -scrdir="/scratch/" chk=000253320-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 000253320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001630 0.000440 0.010091 0.002971 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.131093e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.2560209427 130 304 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 140.0951 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,11,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:21OO1CCCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s6;s7s9;s1s2s5;s3;s4;s5;s6;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326220 0.000000 3.732167 3.028098 0.000000 3.732447 3.028067 1.523181 0.000000 2.391631 2.454624 1.552330 1.552308 0.000000 4.976765 4.599466 1.577755 2.441422 2.713789 0.000000 4.977073 4.599436 2.441425 1.577756 2.713765 2.278939 0.000000 5.822110 5.128095 2.387611 2.387606 3.431677 1.573884 1.573882 0.000000 4.946845 5.232402 2.548443 2.928524 2.883359 1.535480 2.339280 2.371005 0.000000 4.947024 5.232378 2.928514 2.548441 2.883338 2.339276 1.535475 2.371002 1.366659 0.000000 1.408459 1.256672 2.578422 2.578414 1.483886 4.017652 4.017642 4.718207 4.334654 4.334640 0.000000 3.979291 2.772092 1.093069 2.297208 2.270025 2.310810 3.383457 3.063650 3.522763 4.009075 2.734308 0.000000 3.979739 2.772011 2.297198 1.093070 2.269988 3.383451 2.310827 3.063650 4.009087 3.522772 2.734278 2.680141 0.000000 2.489051 3.359257 2.292476 2.292492 1.090506 2.933546 2.933556 3.780796 2.521877 2.521878 2.185608 3.148689 3.148704 0.000000 5.610616 5.161451 2.252425 3.422897 3.534079 1.099879 3.338940 2.300245 2.247684 3.318473 4.678307 2.570419 4.277330 3.755084 0.000000 5.611136 5.161393 3.422897 2.252421 3.534041 3.338939 1.099878 2.300241 3.318479 2.247686 4.678285 4.277337 2.570438 3.755099 4.361145 0.000000 6.128256 5.005928 2.595135 2.595124 3.815810 2.247468 2.247463 1.105363 3.381818 3.381812 4.871050 2.915165 2.915154 4.414547 2.733195 2.733183 0.000000 6.787191 6.223071 3.414343 3.414339 4.402442 2.252114 2.252114 1.104197 2.666502 2.666502 5.756656 4.085241 4.085246 4.580780 2.718862 2.718863 1.817655 0.000000 5.226366 5.846176 3.323751 3.893771 3.507643 2.339786 3.410276 3.389536 1.093880 2.210862 4.851708 4.198167 4.986356 2.911723 2.673515 4.350530 4.382697 3.536714 0.000000 5.226711 5.846141 3.893764 3.323749 3.507616 3.410276 2.339775 3.389529 2.210866 1.093882 4.851692 4.986348 4.198178 2.911734 4.350529 2.673508 4.382687 3.536711 2.700999 0.000000 0.996616 2.383646 4.472846 4.473149 3.248983 5.822249 5.822592 6.638921 5.906349 5.906544 1.966279 4.533916 4.534426 3.473590 6.402672 6.403265 6.836793 7.644140 6.190830 6.191208 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,11,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,9.3,11.1/rA:21OO1CCCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s6;s7s9;s1s2s5;s3;s4;s5;s6;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5627403 0.7536270 0.7004937 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= 3741 NPrTT= 19176 LenC2= 3597 LenP2D= 13130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.476697547440 -498.440875749118 0.035821798322 -498.610401210670 -0.169525461552 -498.543532679341 0.066868531330 -498.669639296994 -0.126106617653 -498.692944735956 -0.023305438963 -498.693286676926 -0.000341940970 -498.693336811553 -0.000050134627 -498.693338770747 -0.000001959194 -498.693489555751 -0.000150785004 -498.693489644840 -0.000000089088 -498.693489654952 -0.000000010113 -498.693489742741 -0.000000087789 -498.693489759366 -0.000000016625 -498.693489759509 -0.000000000143 -498.693489759531 -0.000000000022 -498.693489759540 -0.000000000009 -498.693489760 17 4.962661620949e+02 -2.367977511867e+03 7.707618390701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387125. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 1.19D+02 6.56D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 4.28D+01 2.19D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 1.58D-01 6.33D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.04D-04 1.22D-03. 42 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.12D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 2.09D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 7.97D-16 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.087 1.161 87.434 0.001 0.001 79.909 162.418 -0.696 168.283 0.003 0.008 161.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.800S 2018-02-15T05:50:47.000+01:00 -18.80603 -18.75988 -10.03388 -9.92399 -9.92010 -9.92010 -9.91973 -9.91961 -9.90598 -9.90549 -9.90220 -1.00928 -0.92898 -0.83641 -0.75285 -0.65658 -0.64927 -0.61937 -0.53247 -0.52097 -0.50046 -0.48365 -0.46203 -0.45398 -0.42779 -0.41162 -0.38706 -0.38565 -0.34559 -0.34397 -0.33829 -0.32430 -0.30861 -0.30619 -0.30124 -0.27047 -0.25771 -0.24770 -0.23201 -0.21652 -0.05120 -0.03524 0.04118 0.07884 0.07913 0.10554 0.11103 0.11135 0.12227 0.12938 0.13403 0.13638 0.14860 0.15722 0.17281 0.18334 0.18759 0.19424 0.20313 0.23312 0.23571 0.24780 0.27199 0.27356 0.29617 0.29890 0.30470 0.31088 0.31461 0.33276 0.34041 0.36976 0.37228 0.38063 0.39780 0.40800 0.41040 0.41239 0.43980 0.43993 0.44329 0.47256 0.48555 0.51374 0.51383 0.51841 0.54222 0.55276 0.55511 0.58833 0.60653 0.64054 0.65581 0.70205 0.74884 0.75545 0.79048 0.83374 0.87921 0.90900 0.91066 0.95516 0.96926 0.99467 0.99685 1.04611 1.05500 1.08915 1.14451 1.18693 1.18784 1.20502 1.22250 1.27453 1.32967 1.40334 1.43171 1.55977 1.72416 22.34405 22.49257 22.54064 22.57176 22.61187 22.63233 22.64300 22.65602 22.69066 41.45196 41.54586 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 O O C C C C C C C C C H H H H H H H H H H -0.422702 -0.253291 -0.252356 -0.252339 -0.269547 -0.243715 -0.243717 -0.493516 -0.228103 -0.228102 0.185629 0.286789 0.286795 0.276413 0.248271 0.248271 0.235872 0.248723 0.247521 0.247520 0.375580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.047121 -0.253291 0.034434 0.034456 0.006866 0.004556 0.004554 -0.008921 0.019418 0.019419 0.185629 0.00000 -5.45372737e-01 3.23132169e-01 9.16239450e-05 1.10087377e+02 1.16144878e+00 8.74344040e+01 1.32173082e-03 1.30007612e-03 7.99087833e+01 -4.0445 -0.0005 -0.0004 0.0004 11.1705 17.2981 61.0638 128.7663 151.6427 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 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 60.9564 128.7142 151.6417 264.2613 292.3091 360.7236 459.9129 506.0056 510.8512 589.0593 589.5769 668.2947 695.4207 743.7799 757.5335 780.8779 819.6032 845.5581 881.2132 897.9437 899.7594 909.1034 932.2805 945.1011 952.9771 965.2330 1007.6355 1028.5694 1056.3757 1058.9099 1078.3317 1088.5595 1112.7764 1136.6971 1154.5200 1182.1672 1219.9010 1226.5461 1243.5859 1250.9572 1257.7418 1303.7684 1320.6920 1388.5736 1466.7098 1573.8751 1644.1375 3006.8108 3085.3912 3086.5714 3092.2921 3151.2491 3152.6308 3165.8065 3183.2933 3184.2392 3504.8106 7.1677 5.1003 4.4466 6.0077 3.0668 4.8510 2.3121 3.0013 2.6087 4.3159 1.3884 3.5000 3.3552 1.7113 3.1218 5.8531 3.1325 1.9436 5.8489 2.6067 2.5336 1.9656 1.8381 2.8266 2.7330 1.6547 1.9206 1.4791 1.1454 2.0138 1.3163 1.2239 1.0840 1.7564 1.7637 1.3114 1.4089 1.5087 1.7317 1.3227 1.3389 2.0956 1.7297 2.8985 1.1068 5.7145 8.0549 1.0590 1.0887 1.1055 1.0934 1.0878 1.0887 1.0966 1.0918 1.1059 1.0638 0.0157 0.0498 0.0602 0.2472 0.1544 0.3719 0.2881 0.4528 0.4011 0.8823 0.2844 0.9210 0.9560 0.5578 1.0555 2.1028 1.2398 0.8187 2.6760 1.2383 1.2085 0.9571 0.9413 1.4875 1.4624 0.9083 1.1489 0.9220 0.7531 1.3304 0.9018 0.8545 0.7908 1.3371 1.3851 1.0798 1.2353 1.3372 1.5778 1.2195 1.2479 2.0987 1.7776 3.2928 1.4028 8.3401 12.8289 5.6409 6.1064 6.2052 6.1603 6.3647 6.3755 6.4753 6.5185 6.6067 7.6994 1.8958 1.3614 0.2186 5.5924 0.3902 10.5207 7.9329 0.0814 8.5099 32.0471 75.1489 42.1742 53.8532 64.3693 7.0535 0.3029 3.0794 3.2942 22.2185 3.4395 4.6655 2.6597 1.0664 1.8971 1.1728 0.0017 4.7425 6.9620 11.9617 359.1246 5.4697 2.0298 1.8126 1.2929 1.4057 20.9893 15.0164 1.9491 5.6366 2.7882 1.0637 23.9233 16.4797 147.7993 8.9852 2.0434 228.8213 45.8010 50.8115 33.0139 17.9358 0.3860 12.1474 4.8013 3.9380 12.5761 24.8026 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.42 0.00 0.00 -0.40 0.01 0.07 0.05 -0.01 -0.07 0.05 0.00 0.00 -0.08 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