Gaussian 09 GINC-KIMIK2132 CBGUSER 000083445 EM64L-G09RevD.01 15-Jun-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 200.1072999999999 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,11,14,15,6,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:23O1OO1O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s9;s10s12;s2s3s8;s4s5s6;s9;s10;s12;s13;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3406.inp" -scrdir="/scratch/" chk=000083445.chk nprocshared=8 mem=31GB #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 000083445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 11 14 21 14 15 11 15 20 15 22 23 8 9 11 10 14 12 16 13 17 13 18 19 1.242 1.3602 0.9811 1.2338 1.2296 1.406 1.3988 1.0169 1.3843 1.0144 1.0146 1.3948 1.3949 1.4572 1.3949 1.4572 1.3949 1.0871 1.3948 1.0869 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 11 15 15 15 22 8 8 9 7 7 10 7 7 12 8 8 13 1 1 5 9 9 13 10 10 12 2 2 3 4 4 5 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 15 20 20 22 23 23 9 11 11 10 14 14 12 16 16 13 17 17 5 7 7 13 18 18 12 19 19 3 8 8 5 6 6 111.8575 125.9018 117.4623 116.6349 121.7612 121.141 117.0978 120.0089 121.2982 118.6928 119.9999 121.2964 118.7037 119.9953 120.7144 119.2904 119.9955 121.8281 118.1713 122.9776 120.3089 116.6977 119.9928 120.0145 119.9928 120.0077 120.0231 119.9689 122.3101 112.3728 125.317 125.4013 122.9269 111.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 20 20 11 11 20 20 22 22 23 23 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 7 7 16 16 8 8 17 17 9 9 18 18 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 11 11 11 11 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 3 8 1 7 1 7 4 6 4 6 4 5 4 5 10 14 10 14 12 16 12 16 1 5 1 5 13 17 13 17 2 3 2 3 13 18 13 18 12 19 12 19 10 19 10 19 -0.0112 -179.9465 0.0035 178.5604 -179.6142 -1.0573 -0.0024 179.8586 179.6181 -0.5209 179.9681 0.1031 -0.0767 -179.9417 0.0115 -179.9931 179.995 -0.0096 -0.0116 179.9747 -179.9955 -0.0092 -91.3854 90.0168 88.5982 -89.9995 0.0022 -179.1604 -179.9933 0.8441 -150.0508 30.0163 29.9447 -149.9882 -0.002 179.9544 -179.9885 -0.032 -0.0158 -179.8103 179.1771 -0.6174 0.0157 179.8103 -179.9407 -0.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5208 LenP2D= 17783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.70D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00331 0.00818 0.01137 0.01699 0.01882 0.01934 0.01974 0.02083 0.02135 0.02156 0.02158 0.02163 0.02174 0.02210 0.02220 0.04221 0.05129 0.06422 0.07267 0.14930 0.15770 0.15969 0.15984 0.16002 0.16016 0.16067 0.17694 0.21738 0.21979 0.22512 0.23004 0.24159 0.24545 0.25011 0.25341 0.25922 0.26475 0.27082 0.33229 0.35166 0.35239 0.35267 0.35302 0.38580 0.40580 0.42273 0.44094 0.45104 0.45238 0.45525 0.45887 0.46398 0.46491 0.46940 0.47740 0.50172 0.50330 0.51432 0.85044 0.87126 0.90551 1.54122 RFO step: Lambda=-6.83251253D-08. 1 2 3 0.00160385 0.00000206 0.00000000 0.00000141 0.00000029 0.00000029 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 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 2.38400 2.63045 1.88068 2.39522 2.36966 2.62562 2.70672 1.96254 2.63659 1.92610 1.92214 2.72750 2.68559 2.92184 2.69944 2.81709 2.65971 2.06724 2.65388 2.06429 2.66849 2.06930 2.06850 1.90052 2.20898 2.03002 2.04144 2.15085 2.04243 2.08698 2.04805 2.29123 1.94156 2.08100 2.19719 2.00494 2.14128 2.03603 2.10554 2.12636 2.06311 2.09369 2.17016 2.06856 2.04385 2.08929 2.08998 2.10385 2.07968 2.09445 2.10904 2.07128 1.97309 2.23827 2.19992 2.15142 1.93148 -0.01379 3.09537 -0.06296 3.04022 2.99617 -0.18385 -0.27100 2.89913 2.95354 -0.15952 3.03719 -0.13199 -0.02181 3.09219 -0.01494 3.11410 3.04577 -0.10838 -0.01763 3.09623 -3.09403 0.01983 -2.66985 0.50785 0.39467 -2.71082 0.03588 -3.11278 -3.09449 0.04003 2.78566 -0.39216 -0.36801 2.73736 0.03027 -3.12383 -3.08252 0.04657 -0.02366 3.12432 3.12513 -0.01008 -0.00918 3.12597 -3.13817 -0.00302 0.00005 0.00007 0.00000 0.00003 0.00004 -0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 0.00001 0.00004 -0.00005 0.00000 -0.00014 -0.00007 0.00000 -0.00001 -0.00009 0.00002 -0.00003 -0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00015 -0.00014 0.00001 0.00006 -0.00001 0.00004 0.00005 -0.00007 -0.00001 0.00003 -0.00014 0.00011 -0.00007 0.00014 -0.00007 -0.00004 0.00001 0.00003 0.00009 -0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00036 0.00020 0.00012 0.00054 0.00045 -0.00003 0.00012 -0.00036 -0.00021 0.00077 0.00063 -0.00040 -0.00054 -0.00025 -0.00051 -0.00074 -0.00100 0.00004 -0.00010 0.00044 0.00030 0.00114 0.00122 0.00068 0.00075 0.00024 0.00023 0.00048 0.00046 -0.00111 -0.00152 -0.00136 -0.00177 0.00018 0.00009 0.00033 0.00023 -0.00001 -0.00009 0.00000 -0.00007 -0.00020 -0.00013 -0.00010 -0.00003 0.00000 0.00004 0.00000 0.00004 0.00001 0.00005 -0.00006 0.00007 0.00000 0.00002 0.00001 -0.00009 0.00003 -0.00003 -0.00004 -0.00009 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00009 0.00013 -0.00021 -0.00001 0.00008 -0.00009 -0.00003 -0.00017 0.00018 0.00012 -0.00006 -0.00006 -0.00005 0.00003 0.00002 -0.00008 0.00007 0.00002 0.00000 0.00007 -0.00006 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00016 -0.00007 -0.00009 -0.00004 0.00003 0.00002 -0.00011 -0.00001 -0.00016 -0.00013 0.00008 0.00011 0.00085 0.00080 0.00059 0.00054 -0.00016 -0.00011 0.00006 0.00011 -0.00005 -0.00032 -0.00030 -0.00056 -0.00002 -0.00003 0.00019 0.00018 0.00075 0.00072 0.00051 0.00048 0.00009 0.00003 0.00033 0.00026 -0.00095 -0.00084 -0.00121 -0.00110 0.00006 0.00006 0.00007 0.00007 -0.00005 -0.00001 0.00001 0.00005 -0.00002 -0.00006 -0.00002 -0.00006 0.00004 0.00008 0.00004 0.00004 0.00006 -0.00001 -0.00005 -0.00007 -0.00008 0.00002 0.00000 -0.00018 0.00005 -0.00006 -0.00012 -0.00010 0.00003 -0.00002 0.00001 0.00002 0.00005 0.00000 0.00000 -0.00009 0.00024 0.00000 -0.00020 0.00006 0.00006 -0.00005 0.00002 -0.00023 0.00017 0.00015 -0.00020 0.00004 -0.00012 0.00016 -0.00005 -0.00012 0.00008 0.00004 0.00009 0.00001 -0.00010 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00018 -0.00011 -0.00009 -0.00008 0.00006 0.00002 -0.00010 -0.00037 0.00004 -0.00001 0.00062 0.00057 0.00082 0.00092 0.00023 0.00033 0.00061 0.00052 -0.00034 -0.00043 -0.00030 -0.00083 -0.00104 -0.00156 0.00002 -0.00013 0.00063 0.00048 0.00189 0.00194 0.00119 0.00123 0.00033 0.00026 0.00080 0.00073 -0.00206 -0.00237 -0.00257 -0.00287 0.00025 0.00015 0.00040 0.00030 -0.00006 -0.00010 0.00002 -0.00002 -0.00022 -0.00019 -0.00012 -0.00009 2.38404 2.63053 1.88071 2.39526 2.36971 2.62562 2.70666 1.96247 2.63652 1.92612 1.92214 2.72731 2.68564 2.92178 2.69932 2.81699 2.65974 2.06722 2.65389 2.06431 2.66854 2.06929 2.06849 1.90043 2.20922 2.03002 2.04123 2.15090 2.04249 2.08693 2.04807 2.29100 1.94173 2.08115 2.19699 2.00498 2.14116 2.03619 2.10549 2.12624 2.06319 2.09373 2.17025 2.06857 2.04375 2.08932 2.09000 2.10379 2.07970 2.09446 2.10901 2.07147 1.97298 2.23818 2.19983 2.15148 1.93150 -0.01389 3.09500 -0.06292 3.04020 2.99679 -0.18328 -0.27017 2.90005 2.95377 -0.15919 3.03780 -0.13148 -0.02215 3.09176 -0.01524 3.11327 3.04473 -0.10995 -0.01761 3.09610 -3.09340 0.02031 -2.66795 0.50979 0.39586 -2.70959 0.03622 -3.11253 -3.09369 0.04075 2.78360 -0.39453 -0.37058 2.73448 0.03051 -3.12368 -3.08212 0.04687 -0.02372 3.12422 3.12514 -0.01010 -0.00941 3.12578 -3.13829 -0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000018 0.006297 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462749e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 11 14 21 14 15 11 15 20 15 22 23 8 9 11 10 14 12 16 13 17 13 18 19 1.2616 1.392 0.9952 1.2675 1.254 1.3894 1.4323 1.0385 1.3952 1.0192 1.0172 1.4433 1.4212 1.5462 1.4285 1.4907 1.4075 1.0939 1.4044 1.0924 1.4121 1.095 1.0946 -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 = -0.0001|-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 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 14 11 11 15 15 15 22 8 8 9 7 7 10 7 7 12 8 8 13 1 1 5 9 9 13 10 10 12 2 2 3 4 4 5 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 21 15 20 20 22 23 23 9 11 11 10 14 14 12 16 16 13 17 17 5 7 7 13 18 18 12 19 19 3 8 8 5 6 6 108.892 126.5652 116.3117 116.9656 123.2346 117.0226 119.5754 117.3449 131.2779 111.243 119.2322 125.8898 114.8744 122.6864 116.6558 120.6386 121.8314 118.2075 119.9598 124.3408 118.5197 117.104 119.7074 119.747 120.5417 119.1567 120.0033 120.8389 118.6759 113.0497 128.2435 126.0459 123.2671 110.6659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 15 15 20 20 11 11 20 20 22 22 23 23 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 7 7 16 16 8 8 17 17 9 9 18 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 14 14 11 11 11 11 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 3 8 1 7 1 7 4 6 4 6 4 5 4 5 10 14 10 14 12 16 12 16 1 5 1 5 13 17 13 17 2 3 2 3 13 18 13 18 12 19 12 19 10 19 10 -0.7902 177.3518 -3.6071 174.1915 171.6679 -10.5335 -15.527 166.1081 169.2253 -9.1397 174.0184 -7.5627 -1.2496 177.1693 -0.8558 178.4246 174.5097 -6.2099 -1.0103 177.4006 -177.2749 1.136 -152.9709 29.0978 22.6128 -155.3185 2.0561 -178.3492 -177.3014 2.2933 159.6066 -22.469 -21.0855 156.8389 1.7343 -178.9823 -176.6151 2.6684 -1.3557 179.0102 179.0566 -0.5776 -0.5261 179.1049 -179.8038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:12,13,9,10,7,8,11,14,15,6,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:23O1OO1O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s9;s10s12;s2s3s8;s4s5s6;s9;s10;s12;s13;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813525 0.000000 2.986992 2.272977 0.000000 2.805034 6.201134 4.440323 0.000000 2.328170 4.530547 3.400704 2.336956 0.000000 4.251445 6.129777 5.099070 2.297522 2.302869 0.000000 2.343628 3.589939 2.955827 4.374923 2.437517 4.713759 0.000000 3.243447 2.341450 2.392518 5.244256 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7.070147 2.508672 4.335707 0.000000 6.053321 4.667531 5.800918 8.466892 6.394730 8.567017 3.969698 3.462626 3.436284 2.169744 5.494717 2.185615 1.094601 4.629460 7.808130 4.349518 2.497270 2.529683 0.000000 3.229788 3.733436 1.670550 3.271730 1.038530 2.431901 2.601067 2.784836 3.944880 4.184324 2.070804 5.021059 5.122191 2.405523 2.116406 4.356224 4.737014 6.012479 6.161552 0.000000 6.372480 0.995211 2.328709 7.121371 4.868546 5.716241 4.530020 3.260210 5.698609 3.652811 5.212323 5.929589 5.051600 1.955792 5.926889 6.637714 3.164690 6.998044 5.628250 3.959109 0.000000 4.715206 5.067880 2.857271 3.253100 2.511177 1.019249 4.747070 4.853743 6.069071 6.227386 3.871316 7.198954 7.270562 4.040770 2.131740 6.338341 6.607239 8.178036 8.288542 2.187425 4.876526 0.000000 4.993481 6.753726 4.527812 2.549282 3.259736 1.017152 5.759080 6.207496 6.911015 7.621763 4.528986 8.187979 8.504211 5.635380 2.066595 6.914378 8.137919 9.062200 9.567567 3.444222 6.618930 1.759790 0.000000 0.9285854 0.4307009 0.3004194 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5173 LenP2D= 17665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.98D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -756.842606352334 -756.133729842548 0.708876509786 -756.831783512448 -0.698053669900 -757.188382759824 -0.356599247376 -757.202364272256 -0.013981512433 -757.254151112207 -0.051786839951 -757.256749576088 -0.002598463881 -757.257461398549 -0.000711822461 -757.257540707212 -0.000079308663 -757.257568435407 -0.000027728195 -757.257571899299 -0.000003463892 -757.257634848287 -0.000062948988 -757.257634922852 -0.000000074564 -757.257635032378 -0.000000109526 -757.257635112522 -0.000000080144 -757.257635145209 -0.000000032687 -757.257635146440 -0.000000001232 -757.257635146514 -0.000000000073 -757.257635146509 0.000000000005 -757.257635146542 -0.000000000034 -757.257635147 20 7.548222128882e+02 -3.700804885523e+03 1.224944317204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44090540e+00 4.39285483e-01 -3.14276848e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005975956 0.003582618 0.019612087 -0.022690487 -0.010351467 -0.022746214 0.024763241 -0.012059602 0.015538789 0.018888498 -0.002222707 0.029819662 -0.020411565 0.003332128 -0.006426357 -0.000209199 0.001109119 -0.018109897 -0.005191092 0.006933559 -0.010707094 -0.010562890 -0.004431378 -0.005885952 0.001360458 0.011116563 0.000317602 -0.017359158 0.001050655 -0.003227291 0.027462754 -0.005815471 0.010733828 -0.003921149 0.010872172 -0.000015411 -0.010854944 0.000578567 -0.001900837 0.004647478 0.004811612 0.005388608 0.009297100 -0.001962253 -0.012426601 0.004998159 0.002724837 0.001354166 0.001633187 -0.006442704 -0.000905456 -0.001903805 0.005971558 -0.000300326 -0.005947487 0.000663989 -0.001285958 -0.006261747 0.000631644 -0.003153412 0.004554023 -0.009605640 0.003390819 -0.000099221 -0.000018808 -0.005242582 0.001831887 -0.000468991 0.006177827 0.029819662 0.010280319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.285429795544 -757.285489728359 -0.000059932815 -757.285488753710 0.000000974649 -757.285490113576 -0.000001359866 -757.285490182808 -0.000000069232 -757.285490207856 -0.000000025048 -757.285490209359 -0.000000001504 -757.285490209418 -0.000000000058 -757.285490209445 -0.000000000027 -757.285490209456 -0.000000000011 -757.285490209 10 7.538749003891e+02 -3.665331490478e+03 1.207617945131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845689 -18.807216 -18.742734 -18.730198 -14.030699 -14.019985 -10.080597 -10.032696 -10.018921 -9.966516 -9.958213 -9.941169 -9.938836 -9.937749 -9.929832 -1.057684 -0.973697 -0.967589 -0.945943 -0.855621 -0.817754 -0.811851 -0.732092 -0.715793 -0.642414 -0.617869 -0.576911 -0.566329 -0.527884 -0.518582 -0.502009 -0.482035 -0.460401 -0.445189 -0.444851 -0.431485 -0.420962 -0.404726 -0.396750 -0.376073 -0.365314 -0.361295 -0.349513 -0.345911 -0.333893 -0.330069 -0.312249 -0.279025 -0.263799 -0.256439 -0.235520 -0.228819 -0.221308 -0.197112 -0.125225 -0.083565 -0.038767 -0.025478 0.011125 0.024828 0.054305 0.079412 0.083103 0.101625 0.109794 0.117455 0.126940 0.142897 0.151575 0.154329 0.169997 0.179465 0.187472 0.205988 0.224633 0.225520 0.237581 0.249368 0.254633 0.259557 0.269987 0.270708 0.292653 0.306757 0.313562 0.318041 0.335433 0.339311 0.346121 0.351857 0.356171 0.368660 0.376948 0.383832 0.393381 0.403606 0.417283 0.428545 0.435528 0.438325 0.452544 0.462910 0.490747 0.495276 0.508387 0.530404 0.539615 0.555829 0.562467 0.581767 0.586305 0.597128 0.605813 0.629253 0.661271 0.687613 0.699391 0.710774 0.727714 0.754537 0.762030 0.776643 0.797400 0.814713 0.828950 0.830615 0.880486 0.903337 0.907789 0.946803 0.960372 0.972749 0.985362 0.997676 1.021055 1.024960 1.049942 1.088056 1.101372 1.134258 1.144088 1.199747 1.238571 1.292196 1.301645 1.391278 1.456208 1.583553 1.664566 1.674952 1.724059 22.234975 22.387341 22.450759 22.517642 22.545663 22.568197 22.645563 22.665183 22.746777 31.438840 31.499080 41.425171 41.509813 41.545382 41.559325 29.115900 29.116540 29.116960 29.117456 22.042972 22.046376 15.957095 15.960836 15.957132 15.954606 15.954853 15.954126 15.955240 15.955322 15.953758 2.497704 2.725385 2.473438 2.600330 2.249500 1.914081 1.709971 1.653340 1.660135 1.776179 1.769926 1.622042 1.695266 1.456000 1.624820 1.557731 1.654708 1.786142 1.892671 1.462691 1.560455 1.528390 1.550270 1.387972 1.962116 1.840468 1.702895 2.369101 1.532330 1.516666 1.678428 2.380836 2.406371 1.377877 1.289532 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80.073966 80.075929 105.853176 105.842870 105.846462 105.843929 7.538749003891D+02 PT2858.400S 2017-06-15T06:47:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C H H H H H H H H -0.146590 -0.415468 -0.207485 -0.200678 -0.422010 -0.656971 0.191428 0.117881 -0.375397 -0.324007 0.155480 -0.219661 -0.227658 0.071198 0.289561 0.265332 0.274203 0.245191 0.244874 0.304772 0.389081 0.297304 0.349618 0.00000 -14.01998 -10.08060 -10.03270 -10.01892 -9.96652 -9.95821 -9.94117 -9.93884 -9.93775 -9.92983 -1.05768 -0.97370 -0.96759 -0.94594 -0.85562 -0.81775 -0.81185 -0.73209 -0.71579 -0.64241 -0.61787 -0.57691 -0.56633 -0.52788 -0.51858 -0.50201 -0.48203 -0.46040 -0.44519 -0.44485 -0.43148 -0.42096 -0.40473 -0.39675 -0.37607 -0.36531 -0.36130 -0.34951 -0.34591 -0.33389 -0.33007 -0.31225 -0.27902 -0.26380 -0.25644 -0.23552 -0.22882 -0.22131 -0.19711 -0.12522 -0.08357 -0.03877 -0.02548 0.01112 0.02483 0.05431 0.07941 0.08310 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85913 0.97832 0.86061 1.30763 1.03516 1.02614 0.42225 0.29246 0.29789 1.13235 0.85938 0.95377 0.89187 1.19838 1.00277 1.24849 0.41934 0.22834 0.48487 1.13247 0.85924 0.96342 0.87960 1.05643 1.28451 1.05501 0.23892 0.46415 0.38413 1.13254 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0.24133 0.51425 0.24204 0.47011 0.16435 0.46924 0.13616 0.49033 0.18400 0.48811 0.16867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C H H H H H H H H -0.212143 -0.419564 -0.317885 -0.221632 -0.454076 -0.650776 0.107766 0.150183 -0.319140 -0.302695 0.178937 -0.220634 -0.223842 0.154697 0.263123 0.291784 0.278560 0.244589 0.243718 0.365534 0.394601 0.325667 0.343229 0.00000 -2.06342769e+00 -2.10673800e+00 -1.24893919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2447 -5.3548 -3.1745 8.1399 -81.4172 -79.1356 -88.5045 -19.3179 -7.0704 2.5998 1.6019 3.8835 -5.4855 -19.3179 -7.0704 2.5998 -55.7402 -100.3911 59.7631 -43.5214 -66.4232 -12.3952 0.7273 -31.9337 3.6033 -10.2551 -2649.7275 -971.8327 -334.8234 -326.2392 -67.4925 -55.5137 -121.7442 71.2177 -192.2906 -702.0705 -540.0299 -243.6434 -20.9375 5.7120 -5.3839 0 -757.2854902 3.66E-9 3.324E-5 1.1909903,2.8873099,-4.0783002,-14.3623807,-5.2566429,1.9328969 C01 [X(C9H8N2O4)] -2.0634277 -2.106738 -1.2489392 @ 0.000013556 0.000028734 0.000039314 -0.000064154 -0.000054309 0.000036380 0.000019955 -0.000012334 -0.000016819 0.000012054 0.000035611 0.000015882 0.000046298 0.000044170 0.000084077 -0.000007612 0.000052837 0.000015015 0.000023984 -0.000079560 -0.000045404 -0.000019466 0.000015472 0.000046079 -0.000009547 0.000043830 0.000008396 0.000033648 -0.000024562 -0.000011796 -0.000024022 -0.000032708 -0.000051388 0.000012870 0.000002216 0.000004008 -0.000009048 -0.000008571 -0.000005759 0.000018433 0.000112367 -0.000030237 -0.000065053 -0.000075264 -0.000045584 -0.000007669 -0.000003035 -0.000000840 -0.000004404 -0.000000091 0.000002881 -0.000007998 -0.000002650 -0.000004276 0.000001108 0.000001468 0.000003699 0.000015964 -0.000023344 -0.000021731 0.000016527 0.000006797 -0.000004985 0.000004865 -0.000013856 -0.000003948 -0.000000289 -0.000013219 -0.000012965 200.1072999999999 AuxInfo=1/0/N:12,13,9,10,7,8,11,14,15,6,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:23O1OO1O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s9;s10s12;s2s3s8;s4s5s6;s9;s10;s12;s13;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000083445 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,11,14,15,6,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:23O1OO1O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s9;s10s12;s2s3s8;s4s5s6;s9;s10;s12;s13;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16400.inp" -scrdir="/scratch/" chk=000083445-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 000083445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000138 0.000040 0.009325 0.003057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.678134e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.5531276908 166 392 166 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:12,13,9,10,7,8,11,14,15,6,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:23O1OO1O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s9;s10s12;s2s3s8;s4s5s6;s9;s10;s12;s13;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.771160 0.000000 4.552771 2.288530 0.000000 2.928232 6.890985 4.881481 0.000000 2.345127 4.547447 2.657710 2.395367 0.000000 4.279986 5.788687 3.560688 2.332062 2.325680 0.000000 2.417609 3.757743 3.154421 4.520694 2.505731 4.796368 0.000000 3.763195 2.405162 2.483561 5.503673 3.188628 5.193230 1.443329 0.000000 2.714100 4.823870 4.539785 5.294812 3.676933 6.000748 1.421152 2.446892 0.000000 4.847587 2.678465 3.648996 6.862671 4.590358 6.606654 2.477395 1.428479 2.793836 0.000000 1.261558 4.645227 3.328259 3.013410 1.389421 3.654315 1.546171 2.723659 2.450025 3.972329 0.000000 4.099939 4.968796 5.259079 6.687558 4.935074 7.243232 2.482136 2.845975 1.407458 2.428714 3.795512 0.000000 4.998482 4.071525 4.900027 7.375768 5.311356 7.508523 2.875130 2.475672 2.438206 1.404372 4.401734 1.412105 0.000000 4.527646 1.391975 1.267493 5.568928 3.194334 4.635028 2.613083 1.490741 3.862802 2.460553 3.340051 4.329823 3.780929 0.000000 2.957182 5.761674 3.672068 1.253968 1.432333 1.395225 3.879973 4.614633 4.918268 6.021687 2.520563 6.246713 6.720692 4.463008 0.000000 2.272177 5.804273 5.255687 4.969144 3.836647 6.093110 2.147390 3.425478 1.093934 3.886776 2.515314 2.178743 3.434515 4.748733 4.856906 0.000000 5.828102 2.247601 3.824792 7.660162 5.308992 7.123817 3.457991 2.170015 3.886017 1.092375 4.876078 3.421790 2.167436 2.601632 6.716728 4.978595 0.000000 4.692252 6.027936 6.340998 7.374368 5.831755 8.149814 3.463727 3.940862 2.170117 3.426951 4.616096 1.095023 2.182809 5.424497 7.070147 2.508672 4.335707 0.000000 6.053321 4.667532 5.800918 8.466891 6.394730 8.567017 3.969698 3.462626 3.436284 2.169745 5.494717 2.185615 1.094600 4.629461 7.808130 4.349517 2.497270 2.529682 0.000000 3.229789 3.733437 1.670549 3.271730 1.038530 2.431901 2.601067 2.784836 3.944880 4.184323 2.070805 5.021060 5.122192 2.405523 2.116407 4.356225 4.737014 6.012479 6.161552 0.000000 6.372480 0.995210 2.328709 7.121371 4.868545 5.716240 4.530020 3.260209 5.698609 3.652810 5.212323 5.929589 5.051600 1.955791 5.926888 6.637714 3.164689 6.998043 5.628250 3.959108 0.000000 4.715206 5.067881 2.857271 3.253100 2.511177 1.019249 4.747070 4.853744 6.069071 6.227386 3.871316 7.198955 7.270562 4.040771 2.131741 6.338341 6.607239 8.178036 8.288543 2.187425 4.876526 0.000000 4.993480 6.753727 4.527812 2.549283 3.259735 1.017152 5.759079 6.207496 6.911014 7.621763 4.528986 8.187979 8.504211 5.635380 2.066595 6.914378 8.137918 9.062200 9.567567 3.444222 6.618930 1.759790 0.000000 C9H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:12,13,9,10,7,8,11,14,15,6,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1/rA:23O1OO1O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s9;s10s12;s2s3s8;s4s5s6;s9;s10;s12;s13;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9285853 0.4307009 0.3004194 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= 5671 NPrTT= 29742 LenC2= 5173 LenP2D= 17665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.98D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -756.896578492585 -756.884594675687 0.011983816899 -756.825553173562 0.059041502125 -755.695350162855 1.130203010707 -755.695324351930 0.000025810925 -755.666418834140 0.028905517789 -755.393785326678 0.272633507463 -751.172484679097 4.221300647580 -757.084029576255 -5.911544897157 -757.199178412423 -0.115148836168 -757.260272818466 -0.061094406043 -757.282162475971 -0.021889657505 -757.284838188598 -0.002675712627 -757.285410055839 -0.000571867241 -757.285479161965 -0.000069106126 -757.285506308472 -0.000027146506 -757.285511899796 -0.000005591324 -757.285513485059 -0.000001585263 -757.285513591924 -0.000000106865 -757.285513695634 -0.000000103710 -757.285513700075 -0.000000004441 -757.285513700552 -0.000000000477 -757.285513700594 -0.000000000042 -757.285513700576 0.000000000018 -757.285513701 24 7.538747591893e+02 -3.665331112813e+03 1.207617712233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 3.85D+02 1.21D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.40D+02 2.60D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 5.76D-01 8.02D-02. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 5.18D-04 2.05D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.44D-07 4.03D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.83D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 2.75D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.101 -11.116 151.595 -1.624 -0.930 53.970 327.065 -12.953 337.453 -3.205 -13.808 87.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.700S 2017-06-15T06:51:43.000+02:00 -18.84569 -18.80722 -18.74273 -18.73020 -14.03070 -14.01999 -10.08061 -10.03270 -10.01892 -9.96653 -9.95822 -9.94117 -9.93884 -9.93775 -9.92984 -1.05769 -0.97370 -0.96759 -0.94594 -0.85562 -0.81775 -0.81185 -0.73209 -0.71580 -0.64242 -0.61787 -0.57691 -0.56633 -0.52788 -0.51858 -0.50201 -0.48204 -0.46040 -0.44519 -0.44485 -0.43149 -0.42097 -0.40473 -0.39675 -0.37608 -0.36532 -0.36130 -0.34951 -0.34591 -0.33389 -0.33007 -0.31225 -0.27903 -0.26380 -0.25644 -0.23552 -0.22882 -0.22131 -0.19711 -0.12523 -0.08357 -0.03877 -0.02548 0.01112 0.02483 0.05430 0.07941 0.08310 0.10162 0.10978 0.11745 0.12692 0.14290 0.15157 0.15433 0.16999 0.17947 0.18745 0.20599 0.22462 0.22549 0.23756 0.24934 0.25462 0.25955 0.26999 0.27069 0.29263 0.30675 0.31355 0.31803 0.33542 0.33927 0.34610 0.35186 0.35619 0.36865 0.37693 0.38381 0.39336 0.40358 0.41730 0.42854 0.43550 0.43832 0.45253 0.46291 0.49074 0.49526 0.50839 0.53040 0.53961 0.55583 0.56247 0.58176 0.58629 0.59713 0.60581 0.62926 0.66125 0.68761 0.69937 0.71079 0.72771 0.75454 0.76203 0.77664 0.79738 0.81471 0.82893 0.83062 0.88048 0.90333 0.90778 0.94680 0.96037 0.97274 0.98536 0.99767 1.02106 1.02494 1.04994 1.08802 1.10136 1.13424 1.14408 1.19976 1.23856 1.29217 1.30165 1.39128 1.45621 1.58354 1.66457 1.67497 1.72406 22.23497 22.38734 22.45075 22.51764 22.54566 22.56819 22.64556 22.66518 22.74677 31.43883 31.49908 41.42517 41.50981 41.54538 41.55933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C H H H H H H H H -0.212178 -0.419538 -0.317855 -0.221626 -0.454141 -0.650728 0.107723 0.150198 -0.319158 -0.302730 0.179014 -0.220586 -0.223796 0.154644 0.263093 0.291781 0.278561 0.244576 0.243696 0.365553 0.394602 0.325666 0.343229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C C C C C -0.212178 -0.024935 -0.317855 -0.221626 -0.088588 0.018167 0.107723 0.150198 -0.027378 -0.024169 0.179014 0.023990 0.019900 0.154644 0.263093 0.00000 2.05380607e+00 2.40856006e+00 -4.86100639e-01 1.77101059e+02 -1.11160733e+01 1.51595364e+02 -1.62427123e+00 -9.29901333e-01 5.39695761e+01 -6.5904 -0.0009 -0.0006 0.0004 3.4585 6.5900 31.5871 36.5745 64.4740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5688 36.5575 64.4726 89.9720 113.0333 136.2974 208.2910 231.9149 255.4271 294.4022 380.0533 400.9676 409.9397 438.7987 453.1623 458.9781 534.8887 538.1171 561.7684 603.9147 615.9764 650.6470 673.2712 703.5338 727.5329 767.2556 782.6637 794.7324 854.7236 890.7534 904.1439 915.0666 989.6444 1012.8952 1020.7269 1051.4112 1065.4557 1094.9341 1142.2574 1155.0595 1184.5845 1249.5384 1276.1675 1305.4454 1323.4196 1373.2388 1417.4722 1468.5978 1531.0486 1564.8281 1587.0390 1603.4057 1615.8600 1652.1771 1705.4828 3142.9096 3159.9772 3172.9820 3187.5316 3207.2507 3523.7759 3527.0961 3688.9185 9.0804 6.8989 6.2577 4.8182 6.2201 6.5109 5.6014 10.8780 7.4616 5.5498 6.6744 6.7107 4.0974 2.8158 4.5731 1.3936 1.2227 4.3183 4.0544 1.3467 4.1462 5.5481 4.3373 3.4472 5.9431 5.6894 4.4822 1.5475 3.2042 1.5440 3.1485 1.5295 1.3893 1.3763 5.5960 3.0733 2.0078 2.8149 1.9391 1.9143 1.0729 3.6415 1.5298 3.5303 2.7705 10.8979 1.9769 2.4165 2.6780 6.1391 5.8562 5.8076 1.5287 2.1918 3.5813 1.0870 1.0917 1.0959 1.0968 1.0851 1.0642 1.0460 1.1041 0.0053 0.0054 0.0153 0.0230 0.0468 0.0713 0.1432 0.3447 0.2868 0.2834 0.5680 0.6357 0.4057 0.3194 0.5533 0.1730 0.2061 0.7368 0.7539 0.2894 0.9269 1.3838 1.1584 1.0053 1.8534 1.9733 1.6177 0.5759 1.3792 0.7218 1.5165 0.7546 0.8017 0.8319 3.4352 2.0017 1.3429 1.9883 1.4906 1.5047 0.8871 3.3499 1.4679 3.5447 2.8589 12.1084 2.3402 3.0707 3.6987 8.8570 8.6905 8.7970 2.3517 3.5251 6.1374 6.3260 6.4229 6.5004 6.5656 6.5764 7.7853 7.6670 8.8521 1.6509 7.7541 3.9368 5.9469 3.1909 0.8881 0.6004 0.4871 1.0023 2.6175 2.2233 10.3818 9.7310 4.5770 3.7313 103.7986 187.5570 13.4883 23.4784 105.4021 55.6757 5.9426 3.2317 79.3232 43.0501 5.4511 3.0099 51.7353 59.6713 141.9364 25.3313 3.7015 7.4694 2.0591 187.2521 5.5186 11.9044 85.1939 23.2641 94.7230 5.9957 217.4962 40.4355 265.7542 91.5158 24.2640 1.2602 48.9443 726.7097 20.1049 289.8774 70.0932 16.2801 161.5897 222.5817 4.8646 6.8740 9.6376 9.0350 472.5368 66.4115 39.7286 47.1792 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 -0.15 -0.30 -0.12 -0.02 0.09 -0.02 -0.03 -0.20 -0.08 0.15 0.46 0.01 -0.04 -0.05 0.10 0.08 -0.10 0.01 -0.04 -0.08 -0.02 -0.01 0.00 0.06 -0.01 -0.05 -0.01 0.03 0.12 0.00 -0.09 -0.16 0.07 0.03 0.06 0.04 0.05 0.15 -0.05 -0.02 -0.05 0.01 0.07 0.12 0.08 -0.03 -0.12 -0.03 0.04 0.18 0.11 0.05 0.08 0.05 0.08 0.25 0.03 -0.06 -0.10 -0.13 -0.02 0.05 0.17 0.05 -0.42 0.09 0.16 0.05 0.03 0.12 0.30 -0.07 -0.07 0.31 0.03 0.00 -0.09 0.01 0.01 0.15 0.02 -0.02 -0.07 0.02 -0.04 -0.30 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.08 -0.01 0.00 -0.06 0.02 0.04 0.10 -0.03 0.00 -0.17 -0.02 0.00 -0.16 -0.01 -0.02 0.07 0.02 -0.01 -0.06 -0.02 0.00 -0.07 0.00 0.00 -0.04 -0.04 0.00 -0.24 -0.03 0.00 -0.21 0.02 -0.06 -0.20 -0.05 -0.06 0.33 0.02 -0.03 -0.45 0.02 -0.04 -0.31 -0.02 -0.08 -0.12 0.13 0.05 -0.17 -0.03 0.02 0.34 0.00 0.00 0.14 -0.02 0.02 0.13 -0.03 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