Gaussian 09 GINC-KIMIK2029 CBGUSER 000150499 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11579999999998 0 1 AuxInfo=1/0/N:12,10,11,8,7,13,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.2,13.1/rA:22O1NN2N1CC3C3C3C3C3C3CC2HHHHHHHHH/rB:;s1s2;;s2;s5;s6;s6;s7;s8;s9s10;s2;s4s9;s5;s5;s7;s8;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9743.inp" -scrdir="/scratch/" chk=000150499.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 3 3 5 12 13 6 14 15 7 8 9 16 10 17 11 13 11 18 22 19 20 21 1.2368 1.3186 1.464 1.4679 1.1618 1.4914 1.1001 1.1003 1.3948 1.3948 1.395 1.0882 1.3949 1.0868 1.3949 1.4291 1.3949 1.0861 1.0875 1.0965 1.0975 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 2 2 2 6 6 14 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 2 19 19 20 2 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 12 12 2 6 14 15 14 15 15 7 8 8 9 16 16 10 17 17 11 13 13 11 18 18 10 22 22 19 20 21 20 21 21 114.2957 111.7508 109.6565 111.1301 112.3903 110.5224 111.7876 106.8758 110.6086 104.2361 120.0281 119.974 119.998 120.0014 119.9756 120.0227 120.008 120.7918 119.2001 119.9955 120.023 119.9815 119.9936 120.0034 120.003 120.0036 120.8648 119.1316 110.6423 111.301 112.1913 105.9726 108.3336 108.1494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 4 4 13 13 9 9 16 16 -1 -2 180.0018 estimate D2E/DX2|estimate D2E/DX2 180.0046 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 5 12 3 3 3 12 12 12 3 3 3 5 5 5 2 2 14 14 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 13 13 8 8 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 3 3 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 1 1 6 14 15 6 14 15 19 20 21 19 20 21 7 8 7 8 7 8 9 16 9 16 10 17 10 17 11 13 11 13 11 18 11 18 10 22 10 22 9 22 9 22 144.7301 -89.9975 -81.4049 159.2902 43.6695 152.2259 32.921 -82.6996 172.7383 55.1897 -66.1513 -59.4616 -177.0103 61.6487 89.9954 -89.9991 -148.592 31.4135 -35.7226 144.2829 -179.9917 0.2337 0.0027 -179.7718 179.9981 0.1465 0.0036 -179.848 -0.0031 -179.9802 179.7713 -0.2058 -0.0095 -179.9651 179.8444 -0.1111 -0.0028 179.9932 179.9743 -0.0297 0.0091 -179.9869 179.9647 -0.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4332 LenP2D= 15109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.28D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00335 0.00711 0.00930 0.01672 0.02151 0.02152 0.02156 0.02157 0.02157 0.02158 0.02161 0.02175 0.03573 0.05135 0.05930 0.06514 0.07349 0.07458 0.07867 0.10523 0.13481 0.14721 0.15947 0.15978 0.16002 0.16005 0.16072 0.16145 0.19742 0.21980 0.22108 0.23474 0.23559 0.25115 0.25620 0.26280 0.30723 0.33596 0.33671 0.33890 0.34007 0.34120 0.34615 0.34963 0.35091 0.35152 0.35250 0.36829 0.36856 0.41229 0.42331 0.42579 0.46485 0.46504 0.46619 0.48158 0.54803 0.83447 1.26514 RFO step: Lambda=-6.44923112D-07. 1 2 3 0.00190019 0.00000406 0.00000000 0.00000433 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.42159 2.64250 2.77935 2.77849 2.25997 2.88588 2.09270 2.09067 2.67314 2.67577 2.68265 2.07072 2.67256 2.07255 2.68977 2.72316 2.66117 2.06872 2.06793 2.08710 2.08488 2.08932 1.99610 2.15397 2.13310 2.01020 1.98102 1.91347 1.83838 1.91262 1.93195 1.88299 2.09759 2.10487 2.08049 2.09903 2.09527 2.08889 2.10676 2.08715 2.08927 2.09624 2.09742 2.08952 2.09854 2.09426 2.09038 2.08530 2.08832 2.10956 1.93038 1.87230 1.93073 1.91497 1.90439 1.91084 3.14610 3.14147 -3.13505 0.00133 -2.00270 2.13539 0.11351 1.14403 -1.00106 -3.02294 2.12458 0.03662 -2.04653 -1.02263 -3.11058 1.08945 0.93036 -2.23469 3.07592 -0.08913 -1.13253 1.98560 3.11899 -0.02330 0.00053 3.14142 -3.11531 0.02577 0.00305 -3.13906 -0.00288 3.14083 3.13940 -0.00007 -0.00428 3.14047 3.13783 -0.00060 0.00167 -3.14079 3.14116 -0.00130 0.00188 -3.13883 3.14032 -0.00040 -0.00023 -0.00034 -0.00007 0.00010 -0.00026 0.00002 -0.00004 -0.00002 -0.00007 0.00009 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00005 0.00000 0.00001 -0.00005 -0.00005 0.00001 -0.00001 0.00014 -0.00013 -0.00017 0.00004 -0.00010 -0.00001 0.00008 -0.00003 0.00001 0.00006 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00002 0.00003 -0.00003 0.00004 -0.00004 0.00004 0.00002 0.00001 -0.00005 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00002 -0.00003 -0.00007 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00014 -0.00015 0.00003 -0.00016 0.00002 -0.00011 0.00001 -0.00006 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00013 0.00000 -0.00005 0.00001 0.00000 -0.00011 0.00017 -0.00043 0.00036 0.00025 -0.00033 -0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00022 0.00026 -0.00009 0.00002 0.00003 -0.00044 0.00065 -0.00089 0.00129 -0.00012 -0.00064 -0.00077 -0.00070 0.00075 0.00062 0.00069 -0.00054 -0.00084 -0.00041 -0.00206 -0.00237 -0.00194 -0.00264 -0.00238 -0.00288 -0.00262 -0.00299 -0.00273 0.00028 0.00009 0.00002 -0.00016 -0.00018 -0.00025 0.00008 0.00001 -0.00007 -0.00009 0.00011 0.00009 -0.00013 -0.00014 -0.00006 -0.00007 0.00002 0.00008 0.00004 0.00009 0.00008 0.00002 0.00009 0.00003 0.00021 -0.00089 0.00009 0.00044 -0.00009 0.00004 -0.00001 -0.00010 -0.00014 0.00014 0.00007 -0.00004 -0.00003 0.00001 -0.00009 0.00004 0.00009 0.00001 0.00001 -0.00013 -0.00005 -0.00001 0.00041 0.00048 -0.00089 -0.00003 0.00002 -0.00030 -0.00053 0.00048 0.00011 0.00018 0.00032 -0.00028 -0.00005 0.00004 0.00005 -0.00009 0.00002 -0.00007 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 -0.00038 -0.00047 0.00034 0.00038 0.00016 -0.00024 0.00028 0.00065 -0.00007 -0.00061 -0.00102 -0.00081 0.00010 -0.00032 -0.00011 -0.00232 -0.00247 -0.00217 -0.00308 -0.00324 -0.00294 0.00143 0.00155 0.00142 0.00154 0.00201 0.00213 0.00005 0.00039 -0.00006 0.00027 -0.00001 -0.00037 0.00011 -0.00025 -0.00012 0.00036 -0.00045 0.00002 0.00002 -0.00011 0.00038 0.00024 0.00025 0.00013 -0.00022 -0.00034 -0.00020 -0.00008 -0.00006 0.00006 -0.00010 -0.00075 -0.00005 0.00047 -0.00025 0.00006 -0.00012 -0.00009 -0.00020 0.00017 0.00004 -0.00006 -0.00005 0.00001 -0.00013 0.00005 0.00010 0.00000 0.00001 -0.00016 -0.00019 -0.00001 0.00037 0.00050 -0.00088 -0.00014 0.00020 -0.00072 -0.00017 0.00073 -0.00021 0.00013 0.00033 -0.00029 -0.00004 0.00004 0.00008 -0.00012 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00006 -0.00001 0.00001 0.00007 -0.00008 0.00020 -0.00013 -0.00057 0.00035 0.00041 -0.00028 0.00041 -0.00061 0.00194 -0.00019 -0.00125 -0.00179 -0.00151 0.00085 0.00030 0.00059 -0.00285 -0.00332 -0.00258 -0.00515 -0.00561 -0.00487 -0.00121 -0.00083 -0.00146 -0.00108 -0.00098 -0.00060 0.00033 0.00048 -0.00004 0.00011 -0.00019 -0.00062 0.00019 -0.00024 -0.00019 0.00027 -0.00034 0.00012 -0.00011 -0.00026 0.00032 0.00017 0.00027 0.00021 -0.00019 -0.00025 -0.00012 -0.00006 0.00003 0.00009 2.42149 2.64176 2.77929 2.77896 2.25972 2.88594 2.09258 2.09058 2.67294 2.67595 2.68269 2.07065 2.67252 2.07255 2.68964 2.72321 2.66127 2.06872 2.06794 2.08694 2.08469 2.08931 1.99646 2.15447 2.13223 2.01006 1.98121 1.91274 1.83821 1.91335 1.93174 1.88312 2.09793 2.10458 2.08045 2.09907 2.09535 2.08877 2.10678 2.08711 2.08930 2.09627 2.09743 2.08949 2.09849 2.09432 2.09037 2.08530 2.08840 2.10949 1.93058 1.87217 1.93017 1.91533 1.90480 1.91056 3.14651 3.14086 -3.13310 0.00114 -2.00395 2.13360 0.11199 1.14488 -1.00076 -3.02236 2.12172 0.03331 -2.04911 -1.02777 -3.11619 1.08458 0.92915 -2.23552 3.07445 -0.09022 -1.13351 1.98500 3.11932 -0.02282 0.00049 3.14153 -3.11550 0.02515 0.00324 -3.13929 -0.00307 3.14109 3.13906 0.00004 -0.00440 3.14022 3.13814 -0.00043 0.00194 -3.14058 3.14097 -0.00155 0.00177 -3.13889 3.14034 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000063 0.009810 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.389208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 3 3 5 12 13 6 14 15 7 8 9 16 10 17 11 13 11 18 22 19 20 21 1.2815 1.3984 1.4708 1.4703 1.1959 1.5271 1.1074 1.1063 1.4146 1.416 1.4196 1.0958 1.4143 1.0967 1.4234 1.441 1.4082 1.0947 1.0943 1.1044 1.1033 1.1056 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 5 1 2 2 2 6 6 14 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 2 19 19 20 2 2 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 12 12 2 6 14 15 14 15 15 7 8 8 9 16 16 10 17 17 11 13 13 11 18 18 10 22 22 19 20 21 20 21 21 114.368 123.4135 122.2178 115.1758 113.5039 109.6335 105.3315 109.5852 110.6924 107.8874 120.1832 120.6002 119.2031 120.2654 120.0499 119.6847 120.7087 119.5851 119.7062 120.1057 120.1735 119.7206 120.2377 119.9922 119.7699 119.4788 119.6522 120.869 110.6027 107.2749 110.6228 109.7198 109.1134 109.483 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 4 13 9 16 -1 180.2582 -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 5 12 3 3 3 12 12 12 3 3 3 5 5 5 2 2 14 14 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 13 13 8 8 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 3 3 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 1 1 6 14 15 6 14 15 19 20 21 19 20 21 7 8 7 8 7 8 9 16 9 16 10 17 10 17 11 13 11 13 11 18 11 18 10 22 10 22 9 22 9 -179.6249 0.0764 -114.7463 122.3489 6.5034 65.5484 -57.3565 -173.202 121.7294 2.0984 -117.2574 -58.5921 -178.2231 62.4211 53.3057 -128.0384 176.2371 -5.107 -64.8893 113.7666 178.7048 -1.3351 0.0301 179.9902 -178.4941 1.4762 0.1748 -179.8548 -0.1651 179.956 179.8746 -0.0042 -0.2455 179.9359 179.7842 -0.0344 0.0956 -179.9539 179.975 -0.0745 0.108 -179.8419 179.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13270 0.85888 0.99421 0.91038 0.92553 1.38650 0.99665 0.32719 0.45390 0.19623 1.15936 0.83068 0.85887 0.66776 0.94067 0.93841 1.16998 0.13043 -0.00926 0.33745 1.16022 0.82976 0.94862 0.85168 0.80653 0.95568 1.00752 0.20725 0.10260 0.08287 1.16037 0.82966 0.94785 0.74797 0.94618 0.96237 0.82707 0.18171 0.17765 0.21401 1.17422 0.81408 0.73000 0.70895 0.86862 0.94192 0.87644 0.06700 0.24086 0.15871 1.17433 0.81391 0.75983 0.33588 0.90114 0.90802 0.80706 -0.17005 -0.15930 0.09160 1.17434 0.81387 0.75329 0.58435 0.90387 0.92887 0.80134 0.10595 0.24111 0.22870 1.17437 0.81398 0.75655 0.54193 0.92441 0.91379 0.78954 0.14679 0.15335 0.18860 1.17426 0.81400 0.75846 0.34975 0.90856 0.89477 0.85304 -0.14577 -0.11670 0.09750 1.17437 0.81411 0.75783 0.50049 0.90921 0.92076 0.79768 -0.01413 0.13806 0.21229 1.17436 0.81399 0.75555 0.55939 0.94126 0.89186 0.79395 0.19295 0.06305 0.19779 1.17422 0.81433 0.73641 0.68897 0.78718 0.95484 0.96131 0.10777 0.22912 0.20753 1.17454 0.81357 0.78493 0.30693 0.87758 0.88799 0.80217 0.20558 0.19878 0.21735 0.51446 0.26429 0.51243 0.23425 0.51493 0.20386 0.51940 0.23647 0.51872 0.23818 0.51369 0.24098 0.51113 0.22594 0.51445 0.25265 0.51645 0.21761 3.7723 6.0909 1.9177 7.4167 -77.6563 -79.5596 -76.6477 -4.2202 10.1021 -3.6769 0.2982 -1.6050 1.3068 -4.2202 10.1021 -3.6769 86.0045 31.1134 1.3102 6.5936 65.0612 0.4037 -11.1697 -0.2846 -5.6219 -0.9666 -2697.5861 -832.2339 -257.6861 -177.0662 56.5410 -42.8418 -19.1775 -9.4663 1.7418 -697.0544 -496.0739 -183.9539 -7.9651 24.1296 3.4438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:12,10,11,8,7,13,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.2,13.1/rA:22O1NN2N1CC3C3C3C3C3C3CC2HHHHHHHHH/rB:;s1s2;;s2;s5;s6;s6;s7;s8;s9s10;s2;s4s9;s5;s5;s7;s8;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263197 0.000000 1.281452 1.398352 0.000000 7.053650 6.288178 6.520296 0.000000 3.570902 1.470767 2.411571 6.092812 0.000000 4.546700 2.507357 3.483615 4.922450 1.527142 0.000000 4.583893 3.053422 3.669341 3.570018 2.550560 1.414566 0.000000 5.832695 3.655766 4.790207 5.457868 2.557067 1.415959 2.441405 0.000000 5.886989 4.406737 5.056879 2.636952 3.857441 2.457736 1.419599 2.820927 0.000000 6.904398 4.843535 5.920424 4.906166 3.860368 2.459746 2.828425 1.414259 2.445780 0.000000 6.935144 5.153322 6.038038 3.561988 4.373450 2.846524 2.463391 2.447269 1.423366 1.408228 0.000000 2.753975 1.470312 2.526185 6.707039 2.575032 3.204240 3.734527 4.040935 4.865169 5.105137 5.458313 0.000000 6.414944 5.354598 5.751510 1.195923 5.029564 3.774961 2.479568 4.261960 1.441035 3.761751 2.477160 5.794469 0.000000 4.228911 2.117554 3.160332 7.024844 1.107410 2.166174 3.455368 2.626933 4.623438 4.039092 4.857723 2.852246 5.909755 0.000000 3.630717 2.060969 2.353081 6.254370 1.106337 2.179482 2.899185 3.246048 4.223221 4.466319 4.864526 3.436512 5.265342 1.789680 0.000000 3.877937 2.863014 3.074215 3.548915 2.756365 2.180390 1.095775 3.437495 2.180985 3.924174 3.453841 3.688853 2.702568 3.821685 2.877201 0.000000 6.172510 3.914853 5.123592 6.554598 2.758661 2.177434 3.435040 1.096746 3.917666 2.177214 3.437739 4.216758 5.358696 2.363423 3.467354 4.344290 0.000000 7.889605 5.761152 6.904051 5.726571 4.734392 3.449135 3.923132 2.178622 3.439107 1.094720 2.170806 5.916878 4.644834 4.717901 5.355087 5.018889 2.504989 0.000000 3.533783 2.127079 3.257609 6.021128 2.874401 2.938006 3.300003 3.614982 4.194334 4.449069 4.701295 1.104447 5.104334 3.230850 3.850163 3.432179 3.950551 5.244954 0.000000 2.252015 2.083853 2.570815 7.063664 3.456257 4.138382 4.428805 5.084747 5.549958 6.087597 6.293493 1.103271 6.284052 3.823661 4.141731 4.148883 5.314116 6.933049 1.805355 0.000000 3.488777 2.128223 3.233448 7.634717 2.901170 3.670534 4.495823 4.222143 5.592047 5.374329 5.971537 1.105618 6.655397 2.739523 3.806253 4.606995 4.111401 6.040324 1.800518 1.803683 0.000000 7.929899 6.216070 7.076133 3.532158 5.467682 3.940774 3.451638 3.444271 2.182807 2.182185 1.094301 6.449546 2.695974 5.933193 5.936086 4.352661 4.347907 2.513260 5.619453 7.247593 6.964864 0.000000 1.2095601 0.4701450 0.3679392 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4321 LenP2D= 15101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.04D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.721794426899 -586.670657820377 0.051136606522 -586.771325695389 -0.100667875012 -586.827035831662 -0.055710136273 -586.910950882286 -0.083915050624 -586.911519976557 -0.000569094271 -586.916116568731 -0.004596592174 -586.916318651116 -0.000202082385 -586.916346252669 -0.000027601553 -586.916350883493 -0.000004630824 -586.916388456286 -0.000037572793 -586.916388543412 -0.000000087125 -586.916388535585 0.000000007827 -586.916388572818 -0.000000037233 -586.916388589651 -0.000000016833 -586.916388590201 -0.000000000550 -586.916388590265 -0.000000000063 -586.916388590288 -0.000000000023 -586.916388590 18 5.852214880452e+02 -2.798267283674e+03 9.108806710173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48414078e+00 2.39634355e+00 7.54472990e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027517331 -0.034836527 -0.049479738 0.019550355 0.105431068 0.026368198 -0.051279223 -0.075536406 0.023093083 -0.050884428 -0.053893063 0.005898316 -0.005034947 0.004955829 0.021475207 0.002834238 -0.006433384 0.003350900 0.006926162 -0.008250736 0.006286037 0.001669329 0.009475517 -0.003809934 -0.009868322 -0.011107951 0.001085366 -0.003147604 0.007384511 -0.004557129 -0.012232495 0.012743582 -0.009764480 0.024590781 0.013079283 -0.018983491 0.043149261 0.046287216 -0.005059511 0.008216474 0.000795350 -0.003974599 -0.000250891 -0.009057579 0.004318128 0.001219218 -0.004196458 0.001555020 0.005679539 0.003482532 0.000334671 -0.001971361 0.004842545 -0.002643181 -0.002388810 0.003227102 -0.000148019 0.000521244 -0.003268762 -0.002789993 0.000313345 -0.003521242 0.008484358 -0.005129195 -0.001602428 -0.001039208 0.105431068 0.024045001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -586.986216258632 -586.988326648766 -0.002110390134 -586.987656830598 0.000669818168 -586.988360120384 -0.000703289786 -586.988396779647 -0.000036659263 -586.988397935078 -0.000001155431 -586.988423382007 -0.000025446929 -586.988423431653 -0.000000049647 -586.988423404026 0.000000027627 -586.988423490737 -0.000000086711 -586.988423496576 -0.000000005839 -586.988423497021 -0.000000000445 -586.988423497085 -0.000000000064 -586.988423497100 -0.000000000015 -586.988423497109 -0.000000000009 -586.988423497 15 5.841718437007e+02 -2.770169515718e+03 8.974206904233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.784868 -14.118211 -14.078749 -14.027520 -9.971555 -9.969408 -9.959401 -9.953202 -9.946374 -9.945284 -9.945276 -9.943967 -9.942571 -1.048139 -0.892156 -0.849417 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13272 0.85893 0.98817 0.92785 0.98866 1.11591 1.19596 0.31516 0.35388 0.39647 1.15943 0.83085 0.85042 0.66781 1.06691 0.95019 0.98805 0.30639 0.09503 0.14233 1.16052 0.82960 0.96422 0.84279 0.85324 0.81145 1.01557 0.17115 0.08135 0.21197 1.16046 0.82961 0.95488 0.76807 0.89684 0.95781 0.84273 0.19977 0.18103 0.22042 1.17426 0.81416 0.72968 0.70450 0.84908 0.90836 0.90282 0.09216 0.19856 0.14631 1.17440 0.81402 0.75795 0.37553 0.86916 0.92177 0.79249 -0.07394 -0.27754 0.14663 1.17437 0.81389 0.75020 0.61758 0.87339 0.95456 0.78346 0.11547 0.22619 0.19223 1.17441 0.81405 0.75449 0.56359 0.89480 0.92808 0.78352 0.15475 0.13970 0.21582 1.17432 0.81406 0.75700 0.38136 0.89218 0.89697 0.83546 -0.11826 -0.16793 0.13103 1.17441 0.81415 0.75744 0.51636 0.88169 0.94328 0.78275 0.02687 0.11566 0.18209 1.17441 0.81403 0.75571 0.57539 0.91126 0.90124 0.78940 0.19483 0.04123 0.21930 1.17420 0.81448 0.73302 0.69861 0.93552 0.96639 0.80368 0.18341 0.20645 0.10851 1.17459 0.81365 0.78697 0.33706 0.84242 0.88417 0.80439 0.21102 0.19133 0.21018 0.51172 0.26404 0.50420 0.23069 0.51025 0.21166 0.51470 0.24449 0.51424 0.24470 0.50708 0.24196 0.49984 0.22534 0.50771 0.25383 0.51256 0.22371 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 O N N N C C C C C C C C C H H H H H H H H H -0.273694 -0.057416 0.058141 -0.011626 -0.519895 0.499525 -0.501357 -0.423207 0.403798 -0.194706 -0.376808 -0.624271 -0.255779 0.224239 0.265114 0.278088 0.240813 0.241067 0.250961 0.274821 0.238463 0.263730 0.00000 4.22107657e-01 2.87340627e+00 6.39986903e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0729 7.3035 0.1627 7.3836 -88.4104 -81.9136 -77.2555 2.3114 -5.8323 0.6064 -5.8839 0.6129 5.2710 2.3114 -5.8323 0.6064 -49.1816 51.4831 -30.1500 -32.0890 84.0897 -18.5097 -12.0641 5.0250 -9.7810 30.3718 -2652.3637 -1048.1096 -393.6014 177.2547 -355.4571 161.7013 -9.4412 -271.6186 -10.7220 -741.4025 -496.8867 -264.4024 -16.9913 -128.5859 51.7662 0 -586.9884235 3.294E-9 1.029E-4 -4.3745235,0.4556449,3.9188786,1.7184413,-4.336182,0.4508734 C01 [X(C9H9N3O1)] 0.4221077 2.8734063 0.0639987 @ -0.000115529 0.000198011 0.000072693 0.000082524 -0.000429761 0.000197091 -0.000020911 0.000125360 -0.000139139 0.000148954 0.000214858 0.000043521 0.000042562 0.000159185 -0.000021946 -0.000068267 -0.000234459 0.000052588 0.000063766 0.000063068 0.000033721 -0.000020307 0.000076667 -0.000053834 -0.000003306 0.000070219 -0.000064549 0.000042132 0.000055277 0.000013639 -0.000011511 -0.000091186 0.000005090 -0.000113266 0.000073641 -0.000200390 -0.000167967 -0.000235404 -0.000026074 0.000075938 -0.000087620 -0.000009025 -0.000005140 -0.000022220 -0.000037052 -0.000020518 0.000012368 -0.000009455 0.000000184 -0.000000907 0.000021132 -0.000004634 0.000004321 0.000004223 0.000036070 -0.000025161 0.000026109 0.000037043 0.000068500 0.000056323 0.000024412 -0.000012649 0.000038530 -0.000002230 0.000017893 -0.000003197 166.11579999999998 AuxInfo=1/0/N:12,10,11,8,7,13,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.2,13.1/rA:22O1NN2N1CC3C3C3C3C3C3CC2HHHHHHHHH/rB:;s1s2;;s2;s5;s6;s6;s7;s8;s9s10;s2;s4s9;s5;s5;s7;s8;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000150499 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:12,10,11,8,7,13,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.2,13.1/rA:22O1NN2N1CC3C3C3C3C3C3CC2HHHHHHHHH/rB:;s1s2;;s2;s5;s6;s6;s7;s8;s9s10;s2;s4s9;s5;s5;s7;s8;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15751.inp" -scrdir="/scratch/" chk=000150499-Freq.chk nprocshared=4 mem=3GB #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 000150499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000410 0.000108 0.048617 0.021052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.534391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.5885873194 148 348 148 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:12,10,11,8,7,13,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.2,13.1/rA:22O1NN2N1CC3C3C3C3C3C3CC2HHHHHHHHH/rB:;s1s2;;s2;s5;s6;s6;s7;s8;s9s10;s2;s4s9;s5;s5;s7;s8;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263197 0.000000 1.281451 1.398353 0.000000 7.053649 6.288178 6.520296 0.000000 3.570901 1.470767 2.411571 6.092812 0.000000 4.546700 2.507357 3.483616 4.922449 1.527143 0.000000 4.583893 3.053422 3.669341 3.570018 2.550560 1.414565 0.000000 5.832694 3.655766 4.790207 5.457867 2.557067 1.415959 2.441405 0.000000 5.886989 4.406737 5.056879 2.636951 3.857441 2.457735 1.419599 2.820927 0.000000 6.904398 4.843535 5.920424 4.906166 3.860367 2.459746 2.828426 1.414259 2.445780 0.000000 6.935144 5.153322 6.038038 3.561988 4.373450 2.846524 2.463391 2.447269 1.423366 1.408229 0.000000 2.753974 1.470312 2.526184 6.707039 2.575031 3.204240 3.734527 4.040935 4.865168 5.105137 5.458313 0.000000 6.414944 5.354599 5.751510 1.195923 5.029564 3.774961 2.479568 4.261960 1.441035 3.761751 2.477161 5.794469 0.000000 4.228911 2.117554 3.160332 7.024844 1.107410 2.166175 3.455368 2.626933 4.623438 4.039092 4.857723 2.852246 5.909756 0.000000 3.630717 2.060969 2.353081 6.254369 1.106338 2.179482 2.899185 3.246048 4.223221 4.466319 4.864526 3.436512 5.265343 1.789680 0.000000 3.877936 2.863014 3.074215 3.548915 2.756365 2.180390 1.095775 3.437495 2.180985 3.924175 3.453841 3.688853 2.702568 3.821686 2.877201 0.000000 6.172509 3.914852 5.123591 6.554597 2.758660 2.177434 3.435040 1.096745 3.917665 2.177214 3.437739 4.216757 5.358696 2.363423 3.467354 4.344290 0.000000 7.889604 5.761151 6.904050 5.726570 4.734392 3.449134 3.923132 2.178621 3.439107 1.094720 2.170805 5.916878 4.644833 4.717901 5.355086 5.018889 2.504988 0.000000 3.533782 2.127079 3.257609 6.021128 2.874401 2.938006 3.300003 3.614983 4.194334 4.449069 4.701295 1.104447 5.104334 3.230850 3.850164 3.432179 3.950551 5.244954 0.000000 2.252014 2.083853 2.570815 7.063664 3.456258 4.138382 4.428805 5.084747 5.549957 6.087597 6.293493 1.103271 6.284053 3.823661 4.141732 4.148883 5.314116 6.933049 1.805355 0.000000 3.488777 2.128223 3.233448 7.634717 2.901170 3.670535 4.495824 4.222144 5.592048 5.374329 5.971538 1.105619 6.655398 2.739523 3.806254 4.606996 4.111401 6.040323 1.800518 1.803683 0.000000 7.929898 6.216070 7.076133 3.532157 5.467682 3.940774 3.451639 3.444271 2.182807 2.182185 1.094300 6.449546 2.695974 5.933193 5.936086 4.352661 4.347907 2.513260 5.619454 7.247593 6.964864 0.000000 C9H9N3O 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 0 166.11579999999998 AuxInfo=1/0/N:12,10,11,8,7,13,5,9,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,10.1,11.2,13.1/rA:22O1NN2N1CC3C3C3C3C3C3CC2HHHHHHHHH/rB:;s1s2;;s2;s5;s6;s6;s7;s8;s9s10;s2;s4s9;s5;s5;s7;s8;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2095602 0.4701450 0.3679392 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= 4656 NPrTT= 24171 LenC2= 4321 LenP2D= 15101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.04D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.779673775477 -586.483371569154 0.296302206324 -586.838561302820 -0.355189733666 -586.951797265971 -0.113235963151 -586.936592994721 0.015204271250 -586.983712418209 -0.047119423488 -586.988221382685 -0.004508964476 -586.988409175903 -0.000187793218 -586.988455079489 -0.000045903585 -586.988459868063 -0.000004788574 -586.988456187238 0.000003680825 -586.988453871916 0.000002315322 -586.988456404568 -0.000002532652 -586.988456543831 -0.000000139263 -586.988456561220 -0.000000017390 -586.988456566451 -0.000000005231 -586.988456567909 -0.000000001458 -586.988456567975 -0.000000000065 -586.988456567982 -0.000000000008 -586.988456568 19 5.841716378986e+02 -2.770169063428e+03 8.974203816416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 3.97D+02 9.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 2.55D+02 4.44D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 1.55D+00 1.38D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 9.96D-04 4.46D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 2.36D-07 8.54D-05. 6 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 2.45D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.88D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.265 -0.222 145.626 -10.100 -2.952 69.592 268.291 12.071 342.920 -29.819 -8.590 113.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774S Sat Sep 2 23:15:36 2017 -18.78486 -14.11821 -14.07875 -14.02753 -9.97157 -9.96941 -9.95941 -9.95321 -9.94638 -9.94529 -9.94529 -9.94398 -9.94258 -1.04814 -0.89216 -0.84942 -0.81760 -0.74325 -0.72270 -0.69687 -0.67049 -0.61069 -0.58099 -0.54037 -0.51386 -0.47550 -0.46806 -0.46194 -0.44508 -0.43831 -0.41731 -0.39811 -0.39075 -0.37478 -0.37359 -0.36644 -0.35355 -0.34685 -0.32767 -0.32212 -0.31087 -0.30611 -0.26194 -0.25479 -0.23793 -0.19626 -0.10194 -0.09512 -0.07670 -0.02441 0.00999 0.05893 0.06948 0.07352 0.08114 0.08651 0.09606 0.09915 0.10973 0.12689 0.13509 0.13650 0.15186 0.15914 0.16242 0.16947 0.19168 0.20555 0.20778 0.21993 0.23645 0.24236 0.24875 0.25614 0.26726 0.28589 0.29008 0.30069 0.30967 0.33514 0.34741 0.35251 0.35951 0.36277 0.37248 0.37874 0.38885 0.40145 0.40491 0.41582 0.43039 0.44683 0.45908 0.46305 0.48703 0.49438 0.50772 0.52936 0.53312 0.58412 0.59233 0.59772 0.60746 0.62716 0.63417 0.66631 0.67456 0.70188 0.71140 0.72717 0.76436 0.83351 0.85986 0.87869 0.88966 0.91249 0.92403 0.92757 0.95269 1.00490 1.04271 1.04684 1.06130 1.06953 1.08503 1.10764 1.13673 1.15733 1.22312 1.29427 1.30014 1.34062 1.34444 1.43101 1.61239 22.25058 22.49288 22.50089 22.52302 22.58969 22.60603 22.64179 22.67562 22.74534 31.28139 31.42641 31.47134 41.47791 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 O N N N C C C C C C C C C H H H H H H H H H -0.273698 -0.057429 0.058131 -0.011584 -0.519796 0.499476 -0.501379 -0.423325 0.403728 -0.194615 -0.376770 -0.624272 -0.255835 0.224214 0.265111 0.278151 0.240869 0.241035 0.250966 0.274821 0.238456 0.263744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.273698 -0.057429 0.058131 -0.011584 -0.030470 0.499476 -0.223228 -0.182456 0.403728 0.046421 -0.113026 0.139971 -0.255835 0.00000 -2.11230434e-01 -2.87018345e+00 3.95541361e-01 1.46265172e+02 -2.21561125e-01 1.45625626e+02 -1.01004115e+01 -2.95247131e+00 6.95923701e+01 -0.0008 0.0003 0.0007 7.8168 8.2775 11.6712 25.7608 41.1190 71.4372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7156 41.1161 71.4353 104.2373 135.4990 145.2118 209.8641 248.1198 292.2051 349.7741 362.4178 382.4207 387.7079 450.8659 455.6393 554.4756 566.2044 609.6075 692.0579 713.1904 718.1426 808.0109 819.6287 888.1476 929.9142 937.1302 941.0263 979.8115 988.1487 997.2489 1094.7172 1102.2551 1136.5452 1153.2264 1187.0455 1242.0740 1266.1443 1291.7710 1309.0213 1339.4831 1365.5088 1378.9633 1408.1730 1430.6924 1456.1757 1469.0595 1473.4751 1477.9446 1590.0180 1612.0752 2181.2839 2980.6049 2986.3881 3047.8928 3070.9587 3098.2920 3127.3729 3145.5748 3151.9575 3172.8346 4.1301 8.1852 3.5271 1.0952 7.4695 5.6723 3.9727 5.7442 5.7942 3.7478 2.3993 4.5106 4.7790 4.6401 5.7412 7.4207 5.3378 5.7506 3.1303 3.4233 3.4319 2.5858 2.2836 2.2073 2.6663 1.7557 1.6737 1.9642 5.2265 1.3734 1.5786 1.4082 1.6535 1.7920 1.0885 3.6236 4.7736 1.5134 1.4512 1.6781 3.0197 6.2465 1.3110 2.3207 1.1374 1.0819 2.2586 1.0594 5.8366 6.0329 12.6327 1.0334 1.0590 1.1009 1.1016 1.0996 1.0893 1.0930 1.0910 1.0992 0.0016 0.0082 0.0106 0.0070 0.0808 0.0705 0.1031 0.2084 0.2915 0.2701 0.1857 0.3887 0.4233 0.5557 0.7023 1.3442 1.0082 1.2591 0.8833 1.0259 1.0428 0.9947 0.9039 1.0258 1.3584 0.9084 0.8732 1.1110 3.0068 0.8048 1.1146 1.0081 1.2585 1.4042 0.9037 3.2937 4.5088 1.4879 1.4651 1.7740 3.3174 6.9983 1.5317 2.7987 1.4209 1.3757 2.8892 1.3634 8.6939 9.2373 35.4135 5.4089 5.5649 6.0257 6.1209 6.2190 6.2769 6.3720 6.3859 6.5198 0.7307 3.3296 1.6910 0.4955 2.5316 0.7124 6.0446 1.8318 4.4415 2.4937 3.1301 0.2673 3.8246 4.7578 3.0016 0.7034 5.8075 2.2493 5.1278 20.3639 20.6098 21.1162 44.9200 58.3587 9.1669 60.5032 49.6501 66.5761 2.8519 1.2801 5.1928 1.3246 9.7760 9.3311 0.1517 7.1331 11.0773 15.6691 47.9202 44.9574 84.6439 0.8715 40.9826 5.3905 19.7370 10.4852 16.4849 18.7279 7.6617 3.7506 20.6801 21.4248 32.1911 7.3258 21.3461 1.8964 6.7278 0.9893 8.2687 10.3980 8 7 7 7 6 6 6 6 6 6 6 6 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